diff --git a/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.nw b/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.nw new file mode 100644 index 0000000000..07b384358d --- /dev/null +++ b/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.nw @@ -0,0 +1,41 @@ + +# Vertical Emission + +echo 'VEM/SMD/TDDFT-B3LYP/6-311+G(d) vertical emission + SMSSP - formaldehyde in methanol' + +start H2COMetnl_VEMExcSSP_TDB3LYP-2 + +geometry nocenter + O 0.0000000000 0.0000000000 0.6743110000 + C 0.0000000000 0.0000000000 -0.5278530000 + H 0.0000000000 0.9370330000 -1.1136860000 + H 0.0000000000 -0.9370330000 -1.1136860000 +symmetry c1 +end + +basis + * library 6-311+G* +end + +dft + XC b3lyp +end + +cosmo + do_cosmo_vem 2 + solvent methanol +end + +tddft + nroots 10 + target 1 + singlet + notriplet + algorithm 1 + civecs + grad + root 1 + solve_thresh 1d-05 + end +end +task tddft gradient diff --git a/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.out b/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.out new file mode 100644 index 0000000000..4c0bcadaf5 --- /dev/null +++ b/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.out @@ -0,0 +1,5727 @@ +refund: UserID = niri +refund: SLURM Job ID = 493572 +refund: Number of nodes = 2 +refund: Number of cores per node = 36 +refund: Number of cores = 72 +refund: Amount of time requested = 24:00 +refund: Directory = /tahoma/emsls60604/niri/nwchem-support/H2COMetnl_VEMExcSSP_TDB3LYP-2 + +Processor list + +t81 + + linux-vdso.so.1 => (0x00007fff5e3fd000) + libmkl_scalapack_ilp64.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_scalapack_ilp64.so (0x00002b205ac31000) + libmkl_intel_ilp64.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_intel_ilp64.so (0x00002b205b564000) + libmkl_sequential.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_sequential.so (0x00002b205c1db000) + libmkl_core.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_core.so (0x00002b205dd99000) + libmkl_blacs_intelmpi_ilp64.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_blacs_intelmpi_ilp64.so (0x00002b206235f000) + libiomp5.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/compiler/lib/intel64_lin/libiomp5.so (0x00002b20625ce000) + libimf.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/compiler/lib/intel64_lin/libimf.so (0x00002b20629d4000) + libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00002b2063057000) + libm.so.6 => /usr/lib64/libm.so.6 (0x00002b2063273000) + libdl.so.2 => /usr/lib64/libdl.so.2 (0x00002b2063575000) + libmpifort.so.12 => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mpi/intel64/lib/libmpifort.so.12 (0x00002b2063779000) + libmpi.so.12 => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mpi/intel64/lib/release/libmpi.so.12 (0x00002b2063b38000) + librt.so.1 => /usr/lib64/librt.so.1 (0x00002b2064d54000) + libibverbs.so.1 => /usr/lib64/libibverbs.so.1 (0x00002b2064f5c000) + libpython3.8.so.1.0 => /cluster/apps/python/Python-3.8.1/build/lib/libpython3.8.so.1.0 (0x00002b206517b000) + libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00002b206579d000) + libutil.so.1 => /usr/lib64/libutil.so.1 (0x00002b20659d4000) + libc.so.6 => /usr/lib64/libc.so.6 (0x00002b2065bd7000) + libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00002b2065fa5000) + /lib64/ld-linux-x86-64.so.2 (0x00002b205aa0d000) + libintlc.so.5 => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/compiler/lib/intel64_lin/libintlc.so.5 (0x00002b20661bb000) + libfabric.so.1 => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mpi/intel64/libfabric/lib/libfabric.so.1 (0x00002b2066433000) + libnl-route-3.so.200 => /usr/lib64/libnl-route-3.so.200 (0x00002b2066675000) + libnl-3.so.200 => /usr/lib64/libnl-3.so.200 (0x00002b20668e2000) + libfreebl3.so => /usr/lib64/libfreebl3.so (0x00002b2066b03000) +[0] MPI startup(): Intel(R) MPI Library, Version 2019 Update 8 Build 20200624 (id: 4f16ad915) +[0] MPI startup(): Copyright (C) 2003-2020 Intel Corporation. All rights reserved. +[0] MPI startup(): library kind: release +[0] MPI startup(): libfabric version: 1.10.1-impi +[0] MPI startup(): libfabric provider: mlx + argument 1 = H2COMetnl_VEMExcSSP_TDB3LYP-2.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== + +# Vertical Emission + +echo 'VEM/SMD/TDDFT-B3LYP/6-311+G(d) vertical emission + SMSSP - formaldehyde in methanol' + +start H2COMetnl_VEMExcSSP_TDB3LYP-2 + +geometry nocenter + O 0.0000000000 0.0000000000 0.6743110000 + C 0.0000000000 0.0000000000 -0.5278530000 + H 0.0000000000 0.9370330000 -1.1136860000 + H 0.0000000000 -0.9370330000 -1.1136860000 +symmetry c1 +end + +basis + * library 6-311+G* +end + +dft + XC b3lyp +end + +cosmo + do_cosmo_vem 2 + solvent methanol +end + +tddft + nroots 10 + target 1 + singlet + notriplet + algorithm 1 + civecs + grad + root 1 + solve_thresh 1d-05 + end +end +task tddft gradient +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = t81.emsl.pnl.gov + program = /tahoma/emsls60604/nwchem-exec/nwchem-dev-ngovind + date = Wed Jul 24 20:47:19 2024 + + compiled = Wed_Jul_24_00:21:09_2024 + source = /home/niri/nwchem-git/tahoma/nwchem-dev-ngovind + nwchem branch = 7.2.1 + nwchem revision = nwchem_on_git-5415-g8c82c82 + ga revision = 5.8.0 + use scalapack = T + input = H2COMetnl_VEMExcSSP_TDB3LYP-2.nw + prefix = H2COMetnl_VEMExcSSP_TDB3LYP-2. + data base = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.db + status = startup + nproc = 36 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + Looking for out-of-plane bends + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.67431100 + 2 C 6.0000 0.00000000 0.00000000 -0.52785300 + 3 H 1.0000 0.00000000 0.93703300 -1.11368600 + 4 H 1.0000 0.00000000 -0.93703300 -1.11368600 + + Atomic Mass + ----------- + + O 15.994910 + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 31.3518897839 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0000037795 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.20216 + 2 Stretch 2 3 1.10509 + 3 Stretch 2 4 1.10509 + 4 Bend 1 2 3 122.01362 + 5 Bend 1 2 4 122.01362 + 6 Bend 3 2 4 115.97276 + 7 Torsion 1 2 3 4 180.00000 + 8 Torsion 1 2 4 3 180.00000 + 9 Torsion 3 2 1 4 180.00000 + 10 Torsion 1 4 2 3 180.00000 + 11 Torsion 3 1 2 4 180.00000 + 12 Torsion 1 3 2 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + O 0.00000000 0.00000000 0.67431100 + C 0.00000000 0.00000000 -0.52785300 + H 0.00000000 0.93703300 -1.11368600 + H 0.00000000 -0.93703300 -1.11368600 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 O | 2.27176 | 1.20216 + 3 H | 2 C | 2.08832 | 1.10509 + 4 H | 2 C | 2.08832 | 1.10509 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 O | 2 C | 3 H | 122.01 + 1 O | 2 C | 4 H | 122.01 + 3 H | 2 C | 4 H | 115.97 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + warning:::::::::::::: from_environment + NWCHEM_BASIS_LIBRARY set to: < + /cluster/apps/nwchem/nwchem-master/src/basis/libraries/> + but file does not exist ! + using .nwchemrc or compiled library + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311+G* on all atoms + + + tddft_input: filename not found; default name will be used + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.58850000E+03 0.001895 + 1 S 1.29723000E+03 0.014386 + 1 S 2.99296000E+02 0.070732 + 1 S 8.73771000E+01 0.240001 + 1 S 2.56789000E+01 0.594797 + 1 S 3.74004000E+00 0.280802 + + 2 S 4.21175000E+01 0.113889 + 2 S 9.62837000E+00 0.920811 + 2 S 2.85332000E+00 -0.003274 + + 3 P 4.21175000E+01 0.036511 + 3 P 9.62837000E+00 0.237153 + 3 P 2.85332000E+00 0.819702 + + 4 S 9.05661000E-01 1.000000 + + 5 P 9.05661000E-01 1.000000 + + 6 S 2.55611000E-01 1.000000 + + 7 P 2.55611000E-01 1.000000 + + 8 S 8.45000000E-02 1.000000 + + 9 P 8.45000000E-02 1.000000 + + 10 D 1.29200000E+00 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.56324000E+03 0.001967 + 1 S 6.82024000E+02 0.015231 + 1 S 1.54973000E+02 0.076127 + 1 S 4.44553000E+01 0.260801 + 1 S 1.30290000E+01 0.616462 + 1 S 1.82773000E+00 0.221006 + + 2 S 2.09642000E+01 0.114660 + 2 S 4.80331000E+00 0.919999 + 2 S 1.45933000E+00 -0.003031 + + 3 P 2.09642000E+01 0.040249 + 3 P 4.80331000E+00 0.237594 + 3 P 1.45933000E+00 0.815854 + + 4 S 4.83456000E-01 1.000000 + + 5 P 4.83456000E-01 1.000000 + + 6 S 1.45585000E-01 1.000000 + + 7 P 1.45585000E-01 1.000000 + + 8 S 4.38000000E-02 1.000000 + + 9 P 4.38000000E-02 1.000000 + + 10 D 6.26000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38650000E+01 0.025494 + 1 S 5.09479000E+00 0.190373 + 1 S 1.15879000E+00 0.852161 + + 2 S 3.25840000E-01 1.000000 + + 3 S 1.02741000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-311+G* 10 23 5s4p1d + C 6-311+G* 10 23 5s4p1d + H 6-311+G* 3 3 3s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-311+G* 10 23 5s4p1d + C 6-311+G* 10 23 5s4p1d + H 6-311+G* 3 3 3s + + + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 32.61 + screen = (eps-1)/(eps ) = 0.96934 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.520 + 2 6.000 1.850 + 3 1.000 1.200 + 4 1.000 1.200 + ...... end of -cosmo- initialization ...... + + + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 52 + number of shells: 26 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 8.0 434 + C 0.70 49 8.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 188 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -113.44652199 + + Non-variational initial energy + ------------------------------ + + Total energy = -114.126279 + 1-e energy = -216.079326 + 2-e energy = 70.601157 + HOMO = -0.334438 + LUMO = -0.048206 + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 + + Grid_pts file = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 28145849 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 46 + Stack Space remaining (MW): 26.21 26213980 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -114.4464698264 -1.46D+02 2.73D-02 9.28D-01 1.2 + d= 0,ls=0.0,diis 2 -114.1351684089 3.11D-01 1.96D-02 4.16D+00 1.2 + d= 0,ls=0.0,diis 3 -114.5382632667 -4.03D-01 1.78D-03 2.74D-02 1.2 + d= 0,ls=0.0,diis 4 -114.5397923292 -1.53D-03 8.36D-04 5.94D-03 1.3 + d= 0,ls=0.0,diis 5 -114.5404138233 -6.21D-04 1.51D-04 1.09D-04 1.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -114.5404272986 -1.35D-05 2.15D-05 2.54D-06 1.3 + d= 0,ls=0.0,diis 7 -114.5404275467 -2.48D-07 7.79D-06 7.49D-08 1.3 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 46 + Stack Space remaining (MW): 26.21 26213980 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -114.5419437273 -1.52D-03 4.49D-03 6.70D-03 1.4 + d= 0,ls=0.0,diis 2 -114.5428727237 -9.29D-04 8.77D-04 1.62D-02 1.4 + d= 0,ls=0.0,diis 3 -114.5443216572 -1.45D-03 3.16D-04 1.91D-04 1.5 + d= 0,ls=0.0,diis 4 -114.5443480117 -2.64D-05 7.14D-05 6.16D-06 1.5 + d= 0,ls=0.0,diis 5 -114.5443493258 -1.31D-06 5.41D-06 7.85D-08 1.5 + d= 0,ls=0.0,diis 6 -114.5443493348 -9.02D-09 1.74D-06 3.00D-08 1.6 + + + Total DFT energy = -114.544349334774 + One electron energy = -217.881270893346 + Coulomb energy = 86.521843968944 + Exchange-Corr. energy = -14.715629904549 + Nuclear repulsion energy = 31.351889783872 + + COSMO energy = 0.178817710305 + + Numeric. integr. density = 16.000000799340 + + Total iterative time = 0.4s + + + COSMO-SMD solvation results + --------------------------- + Reference for the SMD model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 + + internal energy in gas = -114.540427546701 + internal energy in solvent = -114.537215910183 + delta internal energy = 0.003211636519 ( 2.02 kcal/mol) + total free energy in solvent = -114.550299348420 + polarization energy contribution = -0.013083438237 ( -8.21 kcal/mol) + total free energy in solvent including G(SMD-CDS) = -114.544349334774 + G(SMD-CDS) energy contribution = 0.005950013645 ( 3.73 kcal/mol) + 1 M fixed-concentration free energy of solvation = -0.003921788073 ( -2.46 kcal/mol) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.915866D+01 + MO Center= 6.2D-18, 1.9D-15, 6.7D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.551756 1 O s 2 0.466321 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.028163D+01 + MO Center= -3.8D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.563595 2 C s 25 0.459642 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.083891D+00 + MO Center= 1.9D-16, 9.6D-12, 3.3D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.502222 1 O s 10 0.337581 1 O s + 29 0.255810 2 C s 2 -0.174312 1 O s + 9 -0.113734 1 O pz 32 0.109585 2 C pz + 1 -0.108591 1 O s 25 -0.097920 2 C s + 28 0.093688 2 C pz 33 0.089424 2 C s + + Vector 4 Occ=2.000000D+00 E=-6.403652D-01 + MO Center= 1.3D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.422453 2 C s 33 0.324454 2 C s + 10 -0.260853 1 O s 6 -0.242881 1 O s + 25 -0.146720 2 C s 32 -0.136993 2 C pz + 47 0.110543 3 H s 50 0.110543 4 H s + 48 0.106052 3 H s 51 0.106052 4 H s + + Vector 5 Occ=2.000000D+00 E=-5.061876D-01 + MO Center= -5.0D-17, -1.4D-10, -3.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.310623 2 C py 8 0.215866 1 O py + 27 0.199093 2 C py 35 0.173763 2 C py + 12 0.157249 1 O py 4 0.146794 1 O py + 48 0.128643 3 H s 51 -0.128643 4 H s + 47 0.116149 3 H s 50 -0.116149 4 H s + + Vector 6 Occ=2.000000D+00 E=-4.769344D-01 + MO Center= -2.6D-16, 4.7D-10, 4.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.341992 1 O pz 10 0.317895 1 O s + 32 -0.254285 2 C pz 5 0.242690 1 O pz + 13 0.216866 1 O pz 6 0.192719 1 O s + 28 -0.175345 2 C pz 36 -0.124961 2 C pz + 14 0.108712 1 O s 48 0.069142 3 H s + + Vector 7 Occ=2.000000D+00 E=-4.210828D-01 + MO Center= -1.5D-18, 1.5D-12, 2.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.354811 1 O px 11 0.295390 1 O px + 30 0.245857 2 C px 3 0.241143 1 O px + 26 0.156413 2 C px 34 0.154837 2 C px + 43 0.068443 2 C dxz 20 -0.041327 1 O dxz + 15 0.032745 1 O px + + Vector 8 Occ=2.000000D+00 E=-2.873952D-01 + MO Center= -5.6D-18, 1.9D-10, 1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.378830 1 O py 12 0.371033 1 O py + 4 0.263037 1 O py 48 -0.176553 3 H s + 51 0.176553 4 H s 49 -0.144643 3 H s + 52 0.144643 4 H s 31 -0.129253 2 C py + 45 0.116729 2 C dyz 16 0.115267 1 O py + + Vector 9 Occ=0.000000D+00 E=-6.103870D-02 + MO Center= 2.3D-15, -6.6D-12, -3.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.559839 2 C px 30 0.346187 2 C px + 11 -0.338974 1 O px 15 -0.303105 1 O px + 38 0.283593 2 C px 7 -0.273517 1 O px + 26 0.222078 2 C px 3 -0.189252 1 O px + 43 -0.066894 2 C dxz + + Vector 10 Occ=0.000000D+00 E= 1.794572D-02 + MO Center= -1.1D-15, -3.0D-10, -2.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.280441 2 C s 14 -1.513908 1 O s + 17 0.444421 1 O pz 36 0.446222 2 C pz + 40 0.312944 2 C pz 29 -0.193284 2 C s + 10 -0.158364 1 O s 33 0.122306 2 C s + 49 -0.117115 3 H s 52 -0.117115 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.897546D-02 + MO Center= -1.8D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.401440 2 C pz 14 -1.125074 1 O s + 33 0.768533 2 C s 37 0.290616 2 C s + 10 -0.237362 1 O s 17 0.195829 1 O pz + 49 0.143275 3 H s 52 0.143275 4 H s + 36 0.141882 2 C pz 6 -0.127288 1 O s + + Vector 12 Occ=0.000000D+00 E= 4.815214D-02 + MO Center= -2.2D-17, 6.5D-10, -5.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.484175 2 C py 49 -0.396564 3 H s + 52 0.396564 4 H s 16 -0.247523 1 O py + 31 -0.188110 2 C py 35 -0.166697 2 C py + 48 0.091491 3 H s 51 -0.091491 4 H s + 27 -0.090417 2 C py 12 0.051903 1 O py + + Vector 13 Occ=0.000000D+00 E= 6.873377D-02 + MO Center= -5.6D-16, -2.2D-13, -5.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.203847 2 C px 34 -0.443634 2 C px + 30 -0.168990 2 C px 26 -0.128904 2 C px + 11 0.077017 1 O px 15 -0.048355 1 O px + + Vector 14 Occ=0.000000D+00 E= 1.445981D-01 + MO Center= 4.6D-15, -2.7D-09, -1.3D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -2.186424 3 H s 52 -2.186424 4 H s + 33 2.006298 2 C s 37 1.766488 2 C s + 40 -0.909953 2 C pz 36 -0.858112 2 C pz + 14 0.433969 1 O s 48 -0.236626 3 H s + 51 -0.236626 4 H s 17 0.195717 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.653872D-01 + MO Center= 3.1D-15, -7.6D-11, 1.2D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.188432 1 O pz 33 1.151754 2 C s + 14 -1.091512 1 O s 49 0.833281 3 H s + 52 0.833281 4 H s 37 -0.525880 2 C s + 36 0.327785 2 C pz 40 -0.273339 2 C pz + 13 -0.265735 1 O pz 10 -0.104616 1 O s + + Vector 16 Occ=0.000000D+00 E= 1.840921D-01 + MO Center= -2.6D-17, 1.9D-09, -1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.697210 3 H s 52 -1.697210 4 H s + 16 -1.035307 1 O py 35 -0.689887 2 C py + 12 0.505003 1 O py 39 -0.298225 2 C py + 31 -0.190880 2 C py 8 0.151645 1 O py + 4 0.134161 1 O py 27 -0.115580 2 C py + + Vector 17 Occ=0.000000D+00 E= 2.061912D-01 + MO Center= -2.8D-14, -1.5D-14, 4.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.939267 1 O px 38 -1.061124 2 C px + 11 -0.533636 1 O px 34 -0.210166 2 C px + 7 -0.145711 1 O px 3 -0.135029 1 O px + 30 0.095087 2 C px + + Vector 18 Occ=0.000000D+00 E= 2.225047D-01 + MO Center= 5.3D-18, 1.2D-09, -2.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -2.173947 3 H s 52 2.173947 4 H s + 39 2.086089 2 C py 16 -1.894094 1 O py + 35 1.500506 2 C py 31 0.206384 2 C py + 48 -0.189582 3 H s 51 0.189582 4 H s + 27 0.164750 2 C py 12 0.143168 1 O py + + Vector 19 Occ=0.000000D+00 E= 2.563828D-01 + MO Center= 2.0D-14, 2.8D-11, 5.8D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.608140 1 O s 37 -2.983829 2 C s + 40 -1.622084 2 C pz 10 -1.560599 1 O s + 33 -1.369209 2 C s 17 -0.781763 1 O pz + 6 -0.199214 1 O s 49 0.130594 3 H s + 52 0.130594 4 H s 32 0.129484 2 C pz + + Vector 20 Occ=0.000000D+00 E= 3.371295D-01 + MO Center= 6.0D-15, -8.6D-11, -8.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.169343 1 O s 33 -3.850560 2 C s + 36 -3.242026 2 C pz 37 -1.853872 2 C s + 17 -1.779428 1 O pz 10 1.433990 1 O s + 13 -1.094374 1 O pz 48 -0.315784 3 H s + 51 -0.315784 4 H s 29 -0.243431 2 C s + + Vector 21 Occ=0.000000D+00 E= 4.667129D-01 + MO Center= 2.0D-14, -9.4D-09, -9.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.872453 1 O s 33 -2.533887 2 C s + 49 -2.060450 3 H s 52 -2.060450 4 H s + 48 1.297184 3 H s 51 1.297184 4 H s + 40 -0.949845 2 C pz 17 -0.922444 1 O pz + 37 0.860433 2 C s 36 -0.660073 2 C pz + + Vector 22 Occ=0.000000D+00 E= 4.777051D-01 + MO Center= 3.5D-17, 8.7D-09, -4.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.821661 2 C py 48 -1.403876 3 H s + 51 1.403876 4 H s 49 1.031238 3 H s + 52 -1.031238 4 H s 39 -0.784402 2 C py + 12 -0.426971 1 O py 16 -0.154295 1 O py + 8 -0.133538 1 O py 31 0.104712 2 C py + + Vector 23 Occ=0.000000D+00 E= 5.173371D-01 + MO Center= -1.6D-14, -5.9D-13, -5.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.726307 2 C px 30 -0.907089 2 C px + 38 -0.645483 2 C px 26 -0.254252 2 C px + 11 -0.170433 1 O px 15 -0.165389 1 O px + 43 -0.057208 2 C dxz 7 0.050583 1 O px + 20 0.029492 1 O dxz + + Vector 24 Occ=0.000000D+00 E= 6.130071D-01 + MO Center= 4.9D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.437517 2 C s 49 -1.730840 3 H s + 52 -1.730840 4 H s 36 -1.018846 2 C pz + 37 1.006607 2 C s 32 0.993709 2 C pz + 29 -0.744843 2 C s 14 -0.681077 1 O s + 13 0.675794 1 O pz 10 -0.343576 1 O s + + Vector 25 Occ=0.000000D+00 E= 6.286972D-01 + MO Center= -8.3D-19, 5.4D-09, -6.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 3.256119 2 C py 49 -2.754037 3 H s + 52 2.754037 4 H s 39 1.049077 2 C py + 31 -1.034417 2 C py 16 -1.004134 1 O py + 12 -0.303534 1 O py 27 -0.268822 2 C py + 48 0.147564 3 H s 51 -0.147564 4 H s + + Vector 26 Occ=0.000000D+00 E= 7.589285D-01 + MO Center= -2.9D-15, 8.3D-11, 2.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.274209 2 C s 14 -4.234303 1 O s + 17 2.187404 1 O pz 29 -1.919419 2 C s + 36 1.904385 2 C pz 37 1.000961 2 C s + 10 -0.721872 1 O s 32 -0.552077 2 C pz + 44 -0.324450 2 C dyy 41 -0.285065 2 C dxx + + Vector 27 Occ=0.000000D+00 E= 9.942525D-01 + MO Center= -3.9D-15, 1.5D-12, 7.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.166244 2 C s 14 -2.975003 1 O s + 13 2.928526 1 O pz 10 -2.371817 1 O s + 36 2.097463 2 C pz 9 -0.673706 1 O pz + 37 0.648698 2 C s 32 0.404027 2 C pz + 46 0.385748 2 C dzz 6 0.263635 1 O s + + Vector 28 Occ=0.000000D+00 E= 1.041369D+00 + MO Center= 2.5D-15, 2.4D-12, 6.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.870656 1 O px 15 -1.201774 1 O px + 7 -0.855277 1 O px 38 0.495544 2 C px + 3 -0.262251 1 O px 30 -0.159269 2 C px + 34 -0.156519 2 C px 20 0.040373 1 O dxz + + Vector 29 Occ=0.000000D+00 E= 1.061343D+00 + MO Center= 9.7D-17, -1.1D-11, 7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.992432 1 O py 16 -1.210225 1 O py + 8 -0.822532 1 O py 39 0.605094 2 C py + 35 -0.355641 2 C py 45 -0.310230 2 C dyz + 4 -0.242502 1 O py 48 0.209213 3 H s + 51 -0.209213 4 H s 31 -0.201584 2 C py + + Vector 30 Occ=0.000000D+00 E= 1.215646D+00 + MO Center= -3.4D-16, 2.2D-12, -5.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.715814 2 C dxy 19 0.127636 1 O dxy + + Vector 31 Occ=0.000000D+00 E= 1.325099D+00 + MO Center= 3.7D-15, 2.1D-10, 6.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.543924 1 O s 14 -3.127636 1 O s + 6 -1.605436 1 O s 37 1.344393 2 C s + 40 0.803108 2 C pz 36 -0.726532 2 C pz + 32 -0.463877 2 C pz 13 -0.461495 1 O pz + 33 -0.456484 2 C s 29 -0.390988 2 C s + + Vector 32 Occ=0.000000D+00 E= 1.357362D+00 + MO Center= 8.7D-16, -2.5D-12, -3.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.776229 2 C dxz 11 -0.541799 1 O px + 34 0.300437 2 C px 20 -0.245313 1 O dxz + 15 0.194916 1 O px 38 -0.128865 2 C px + 7 -0.063175 1 O px 3 -0.055029 1 O px + 30 -0.038030 2 C px + + Vector 33 Occ=0.000000D+00 E= 1.488273D+00 + MO Center= -2.5D-16, -2.8D-09, -6.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.028703 2 C s 48 -1.257075 3 H s + 51 -1.257075 4 H s 44 0.970997 2 C dyy + 10 -0.957452 1 O s 41 -0.934073 2 C dxx + 49 0.556916 3 H s 52 0.556916 4 H s + 13 0.510710 1 O pz 14 -0.504564 1 O s + + Vector 34 Occ=0.000000D+00 E= 1.530082D+00 + MO Center= 9.9D-18, 8.9D-10, -5.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.901038 2 C dyz 48 1.483362 3 H s + 51 -1.483362 4 H s 35 -1.014266 2 C py + 49 -0.680658 3 H s 52 0.680658 4 H s + 39 0.331549 2 C py 31 -0.242668 2 C py + 47 -0.231906 3 H s 50 0.231906 4 H s + + Vector 35 Occ=0.000000D+00 E= 1.902784D+00 + MO Center= 7.9D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.713944 2 C s 14 -1.887552 1 O s + 36 1.642192 2 C pz 46 1.206145 2 C dzz + 10 -1.057978 1 O s 17 0.816382 1 O pz + 41 -0.780592 2 C dxx 44 -0.683341 2 C dyy + 9 0.618063 1 O pz 37 0.538771 2 C s + + Vector 36 Occ=0.000000D+00 E= 2.306092D+00 + MO Center= -1.2D-16, 2.6D-08, -1.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.614090 3 H s 51 1.614090 4 H s + 49 -1.526384 3 H s 52 -1.526384 4 H s + 47 -0.976338 3 H s 50 -0.976338 4 H s + 37 0.795780 2 C s 32 0.781065 2 C pz + 14 0.492429 1 O s 28 -0.484025 2 C pz + + Vector 37 Occ=0.000000D+00 E= 2.348695D+00 + MO Center= 2.3D-19, -2.5D-08, -7.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.482287 3 H s 52 -1.482287 4 H s + 48 -1.321452 3 H s 51 1.321452 4 H s + 31 1.001064 2 C py 47 0.834994 3 H s + 50 -0.834994 4 H s 27 -0.726686 2 C py + 35 -0.675667 2 C py 39 -0.603091 2 C py + + Vector 38 Occ=0.000000D+00 E= 2.596699D+00 + MO Center= -2.3D-15, 9.8D-13, -4.7D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.467387 2 C px 26 -1.263290 2 C px + 34 -0.884739 2 C px 20 -0.432789 1 O dxz + 43 -0.239919 2 C dxz 38 0.218081 2 C px + 15 0.109644 1 O px 11 0.062330 1 O px + 7 -0.039798 1 O px 3 -0.025714 1 O px + + Vector 39 Occ=0.000000D+00 E= 2.816997D+00 + MO Center= -1.7D-16, 1.7D-12, 6.5D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.734516 1 O dxy 42 -0.284287 2 C dxy + + Vector 40 Occ=0.000000D+00 E= 2.821817D+00 + MO Center= 1.9D-16, -2.8D-11, 4.9D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.256431 2 C s 21 -0.831576 1 O dyy + 18 0.800100 1 O dxx 41 -0.605370 2 C dxx + 14 -0.483299 1 O s 29 0.425749 2 C s + 32 0.391843 2 C pz 28 -0.288577 2 C pz + 46 -0.277337 2 C dzz 44 -0.268322 2 C dyy + + Vector 41 Occ=0.000000D+00 E= 3.021055D+00 + MO Center= 2.3D-15, 3.2D-09, -6.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.268749 2 C s 44 -1.571615 2 C dyy + 14 -1.545120 1 O s 29 1.439498 2 C s + 46 -1.343622 2 C dzz 41 -1.234568 2 C dxx + 17 0.668737 1 O pz 47 0.527848 3 H s + 50 0.527848 4 H s 25 -0.516939 2 C s + + Vector 42 Occ=0.000000D+00 E= 3.078304D+00 + MO Center= -2.5D-17, -2.4D-09, -7.0D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.581903 2 C py 35 -1.359481 2 C py + 27 -1.151158 2 C py 47 -0.765599 3 H s + 50 0.765599 4 H s 48 0.629825 3 H s + 51 -0.629825 4 H s 45 -0.561924 2 C dyz + 16 0.320628 1 O py 49 0.321744 3 H s + + Vector 43 Occ=0.000000D+00 E= 3.237754D+00 + MO Center= 8.6D-16, -3.8D-10, -5.4D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.857409 2 C pz 33 -1.738104 2 C s + 14 1.532860 1 O s 46 1.428004 2 C dzz + 28 -1.125085 2 C pz 36 -0.882245 2 C pz + 29 -0.820524 2 C s 41 0.710645 2 C dxx + 9 0.683622 1 O pz 17 -0.612186 1 O pz + + Vector 44 Occ=0.000000D+00 E= 3.307104D+00 + MO Center= 2.5D-16, 1.9D-12, 4.9D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.827805 1 O dxz 43 0.944795 2 C dxz + 30 0.732328 2 C px 11 -0.419051 1 O px + 26 -0.410713 2 C px 15 0.171419 1 O px + 34 -0.170546 2 C px + + Vector 45 Occ=0.000000D+00 E= 3.360551D+00 + MO Center= -6.3D-17, 4.8D-10, 4.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.822829 1 O dyz 45 1.185472 2 C dyz + 31 0.482493 2 C py 12 -0.449168 1 O py + 49 0.343583 3 H s 52 -0.343583 4 H s + 47 0.333169 3 H s 50 -0.333169 4 H s + 48 -0.327347 3 H s 51 0.327347 4 H s + + Vector 46 Occ=0.000000D+00 E= 3.765706D+00 + MO Center= -1.2D-15, 1.5D-10, 6.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.609801 1 O s 32 -2.025375 2 C pz + 13 -1.817143 1 O pz 46 -1.363677 2 C dzz + 33 -1.246329 2 C s 23 1.207049 1 O dzz + 21 -0.633759 1 O dyy 18 -0.585342 1 O dxx + 29 -0.572865 2 C s 28 0.450552 2 C pz + + Vector 47 Occ=0.000000D+00 E= 4.950538D+00 + MO Center= -2.7D-15, -8.2D-13, 6.6D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.558723 1 O px 3 -1.278679 1 O px + 11 -0.922149 1 O px 15 0.442975 1 O px + 38 -0.194939 2 C px 43 -0.147568 2 C dxz + 34 0.117748 2 C px 30 -0.061513 2 C px + 20 -0.047257 1 O dxz 26 0.036288 2 C px + + Vector 48 Occ=0.000000D+00 E= 4.997477D+00 + MO Center= 4.0D-17, -1.1D-11, 6.5D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.583064 1 O py 4 -1.279048 1 O py + 12 -0.972378 1 O py 16 0.392197 1 O py + 35 0.342982 2 C py 45 -0.292916 2 C dyz + 39 -0.180371 2 C py 48 -0.138942 3 H s + 51 0.138942 4 H s 22 -0.069448 1 O dyz + + Vector 49 Occ=0.000000D+00 E= 5.544120D+00 + MO Center= 4.7D-15, -2.1D-11, 7.5D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.983692 1 O pz 10 -1.954898 1 O s + 14 1.431790 1 O s 32 1.227274 2 C pz + 5 -1.186689 1 O pz 46 0.968815 2 C dzz + 6 -0.955357 1 O s 21 0.758696 1 O dyy + 18 0.743042 1 O dxx 37 -0.535078 2 C s + + Vector 50 Occ=0.000000D+00 E= 6.381429D+00 + MO Center= -4.8D-16, 4.6D-11, 4.2D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.227346 1 O s 23 -1.899003 1 O dzz + 18 -1.386522 1 O dxx 21 -1.373976 1 O dyy + 9 1.148885 1 O pz 10 1.004408 1 O s + 32 0.994519 2 C pz 46 0.854741 2 C dzz + 2 -0.639226 1 O s 14 -0.586043 1 O s + + Vector 51 Occ=0.000000D+00 E= 2.638021D+01 + MO Center= 1.4D-16, 4.7D-13, -5.2D-01, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.572853 2 C s 24 -2.112682 2 C s + 33 -1.152177 2 C s 29 -1.087339 2 C s + 46 0.668561 2 C dzz 44 0.665004 2 C dyy + 41 0.646976 2 C dxx 14 0.608581 1 O s + 17 -0.262207 1 O pz 37 -0.176994 2 C s + + Vector 52 Occ=0.000000D+00 E= 5.529633D+01 + MO Center= -2.8D-17, 1.2D-13, 6.7D-01, r^2= 7.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.716921 1 O s 1 -2.322195 1 O s + 6 -1.092194 1 O s 23 0.614100 1 O dzz + 18 0.568347 1 O dxx 21 0.567123 1 O dyy + 10 -0.467876 1 O s 14 0.277263 1 O s + 37 -0.125635 2 C s 32 -0.105664 2 C pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13894085 + + moments of inertia (a.u.) + ------------------ + 52.580104018329 0.000000000000 0.000000000000 + 0.000000000000 46.260024154175 0.000000000000 + 0.000000000000 0.000000000000 6.320079864154 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -1.337484 -0.668740 -0.668740 -0.000004 + + 2 2 0 0 -8.723205 -4.361602 -4.361602 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.534907 -7.402958 -7.402958 6.271009 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -9.149886 -18.484111 -18.484111 27.818335 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 104 + Alpha orbitals : 52 + Beta orbitals : 52 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 52 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + + Memory Information + ------------------ + Available GA space size is 1887433268 doubles + Available MA space size is 18869548 doubles + Length of a trial vector is 352 + Estimated peak GA usage is 8682176 doubles + Estimated peak MA usage is 71000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 8 9 a -0.287 -0.061 6.159 + 2 1 8 10 a -0.287 0.018 8.309 + 3 1 8 11 a -0.287 0.039 8.881 + 4 1 8 12 a -0.287 0.048 9.131 + 5 1 8 13 a -0.287 0.069 9.691 + 6 1 7 9 a -0.421 -0.061 9.797 + 7 1 6 9 a -0.477 -0.061 11.317 + 8 1 8 14 a -0.287 0.145 11.755 + 9 1 7 10 a -0.421 0.018 11.947 + 10 1 5 9 a -0.506 -0.061 12.113 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.59E+00 0.10+100 0.3 + 2 30 0 0.13E+00 0.49E-01 0.7 + 3 50 0 0.33E-01 0.93E-02 0.6 + 4 70 2 0.12E-01 0.50E-03 0.6 + 5 86 4 0.47E-02 0.65E-04 0.5 + 6 98 6 0.18E-02 0.72E-05 0.4 + 7 106 9 0.52E-03 0.78E-06 0.3 + 8 108 9 0.15E-03 0.58E-07 0.2 + 9 110 10 0.98E-04 0.42E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -114.544349334774 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.154706085 a.u. 4.2098 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.66579 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000087 + Magnetic Dipole 0.0000020390 + Total Oscillator Strength 0.0000020477 + + Occ. 8 a --- Virt. 9 a -0.99796 X + Occ. 8 a --- Virt. 13 a 0.05286 X + ---------------------------------------------------------------------------- + Root 2 singlet a 0.264261787 a.u. 7.1909 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.13078 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -1.69506 ZZ -0.00000 + Dipole Oscillator Strength 0.0030133036 + Electric Quadrupole 0.0000002824 + Magnetic Dipole 0.0000010856 + Total Oscillator Strength 0.0030146715 + + Occ. 8 a --- Virt. 10 a 0.99290 X + Occ. 8 a --- Virt. 11 a 0.10815 X + ---------------------------------------------------------------------------- + Root 3 singlet a 0.289066440 a.u. 7.8659 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.54100 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.81903 ZZ 0.00000 + Dipole Oscillator Strength 0.0564021028 + Electric Quadrupole 0.0000000863 + Magnetic Dipole 0.0000002896 + Total Oscillator Strength 0.0564024787 + + Occ. 8 a --- Virt. 10 a -0.10880 X + Occ. 8 a --- Virt. 11 a 0.99325 X + ---------------------------------------------------------------------------- + Root 4 singlet a 0.298273172 a.u. 8.1164 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.52323 + Transition Moments XX -0.14268 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.92026 YZ 0.00000 ZZ -0.51387 + Dipole Oscillator Strength 0.0544382199 + Electric Quadrupole 0.0000000214 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0544382412 + + Occ. 8 a --- Virt. 12 a -0.99804 X + ---------------------------------------------------------------------------- + Root 5 singlet a 0.315941880 a.u. 8.5972 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.15037 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000038 + Magnetic Dipole 0.0000000074 + Total Oscillator Strength 0.0000000112 + + Occ. 8 a --- Virt. 9 a 0.05168 X + Occ. 8 a --- Virt. 13 a 0.99757 X + ---------------------------------------------------------------------------- + Root 6 singlet a 0.348640008 a.u. 9.4870 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.03612 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.14327 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0003033028 + Electric Quadrupole 0.0000002950 + Magnetic Dipole 0.0000074136 + Total Oscillator Strength 0.0003110114 + + Occ. 6 a --- Virt. 9 a -0.99605 X + Occ. 6 a --- Virt. 13 a 0.05075 X + ---------------------------------------------------------------------------- + Root 7 singlet a 0.359542344 a.u. 9.7836 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.76803 + Transition Moments XX -0.62247 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.29088 YZ 0.00000 ZZ 0.85296 + Dipole Oscillator Strength 0.1413871769 + Electric Quadrupole 0.0000001372 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1413873141 + + Occ. 4 a --- Virt. 10 a 0.06044 X + Occ. 5 a --- Virt. 12 a 0.06016 X + Occ. 5 a --- Virt. 16 a 0.07320 X + Occ. 6 a --- Virt. 20 a -0.07252 X + Occ. 7 a --- Virt. 9 a 0.93451 X + Occ. 7 a --- Virt. 9 a -0.09259 Y + Occ. 7 a --- Virt. 13 a 0.06030 X + Occ. 8 a --- Virt. 16 a 0.30894 X + Occ. 8 a --- Virt. 22 a -0.08181 X + ---------------------------------------------------------------------------- + Root 8 singlet a 0.371931532 a.u. 10.1208 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.60466 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000001002 + Magnetic Dipole 0.0000013037 + Total Oscillator Strength 0.0000014039 + + Occ. 5 a --- Virt. 9 a 0.99595 X + Occ. 5 a --- Virt. 13 a -0.06208 X + ---------------------------------------------------------------------------- + Root 9 singlet a 0.398049223 a.u. 10.8315 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.58876 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.96604 ZZ 0.00000 + Dipole Oscillator Strength 0.0919862614 + Electric Quadrupole 0.0000003134 + Magnetic Dipole 0.0000040032 + Total Oscillator Strength 0.0919905780 + + Occ. 8 a --- Virt. 14 a -0.89906 X + Occ. 8 a --- Virt. 15 a -0.43085 X + ---------------------------------------------------------------------------- + Root 10 singlet a 0.398394087 a.u. 10.8409 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.53701 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.12034 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0765933326 + Electric Quadrupole 0.0000000049 + Magnetic Dipole 0.0000000012 + Total Oscillator Strength 0.0765933386 + + Occ. 7 a --- Virt. 10 a 0.99532 X + Occ. 7 a --- Virt. 11 a 0.07958 X + + Target root = 1 + Target symmetry = none + Ground state energy = -114.544349334774 + Excitation energy = 0.154706085343 + Excited state energy = -114.389643249431 + + stored tddft:energy -114.389643249431 + fn_civecs: + ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet + + + + open iostat 0 + + CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP-2. + + + NWChem TDDFT Gradient Module + ---------------------------- + + + ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet + + + + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + Calculated gradients of: + Number of Singlet roots 1 + Singlet roots 1 + + Start at time cpu: 5.4s wall: 5.4s + + nroot: 1 +TDDFT Energy Check( 1) = 0.15470608535806 + + +Iterative solution of linear equations + No. of variables 352 + No. of equations 1 + Maximum subspace 40 + Iterations 250 + Convergence 1.0D-05 + Start time 5.8 + + + iter nsub residual time + ---- ------ -------- --------- + 1 1 6.60D-01 5.9 + 2 2 2.05D-02 6.0 + 3 3 4.82D-03 6.1 + 4 4 5.28D-04 6.2 + 5 5 9.98D-05 6.3 + 6 6 8.15D-06 6.4 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 -0.000000 + 1 0 1 0 0.000000 + 1 0 0 1 -0.971378 + + 2 2 0 0 -10.554947 + 2 1 1 0 0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -7.438947 + 2 0 1 1 -0.000000 + 2 0 0 2 -9.000802 + + + No. of electrons (tr(P*S)): 0.1600000E+02 + + + COSMO-VEM solvation results + --------------------------- + Reference for the VEM model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; + Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + + excitation spectrum data: GS = initial state, ES = final state + iteration #1 + (1) GS equilibrium total free energy = -114.5502993484 + (2) GS polarization free energy = -0.0130834382 ( -0.3560 eV) + (3) GSRF ES total free energy = -114.3955932631 + (4) GSRF ES polarization free energy = -0.0052029291 ( -0.1416 eV) + (5) GSRF excitation energy (3) - (1) = 0.1547060853 ( 4.2098 eV) + (6) cGSRF ES total free energy = -114.4002680349 + (7) cGSRF ES polarization free energy = -0.0098777010 ( -0.2688 eV) + (8) fast polarization component of (7) = -0.0098777010 ( -0.2688 eV) + (9) 1/2 * delV * delQdyn term = -0.0046747719 ( -0.1272 eV) + (10) cGSRF excitation energy (6) - (1) = 0.1500313135 ( 4.0826 eV) + + TDDFT Gradient time cpu: 1.4s wall: 1.4s + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-311+G* 10 23 5s4p1d + C 6-311+G* 10 23 5s4p1d + H 6-311+G* 3 3 3s + + + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 32.61 + screen = (eps-1)/(eps ) = 0.96934 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.520 + 2 6.000 1.850 + 3 1.000 1.200 + 4 1.000 1.200 + ...... end of -cosmo- initialization ...... + + + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 52 + number of shells: 26 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 8.0 434 + C 0.70 49 8.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 188 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 + + Grid_pts file = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 28145849 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 230 + Stack Space remaining (MW): 26.21 26213980 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0 1 -114.5404087448 -1.46D+02 0.00D+00 6.9 + d= 0,ls=0.0 2 -114.5404087448 0.00D+00 0.00D+00 6.9 + + + Total DFT energy = -114.540408744752 + One electron energy = -217.835553370566 + Coulomb energy = 86.521253456960 + Exchange-Corr. energy = -14.715570316232 + Nuclear repulsion energy = 31.351889783872 + + COSMO energy = 0.137571701214 + + Numeric. integr. density = 16.000000799352 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914917D+01 + MO Center= 6.2D-18, 1.9D-15, 6.7D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.551756 1 O s 2 0.466321 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.028680D+01 + MO Center= -3.8D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.563595 2 C s 25 0.459642 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.078655D+00 + MO Center= 1.9D-16, 9.6D-12, 3.3D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.502222 1 O s 10 0.337581 1 O s + 29 0.255810 2 C s 2 -0.174312 1 O s + 9 -0.113734 1 O pz 32 0.109585 2 C pz + 1 -0.108591 1 O s 25 -0.097920 2 C s + 28 0.093688 2 C pz 33 0.089424 2 C s + + Vector 4 Occ=2.000000D+00 E=-6.439524D-01 + MO Center= 1.3D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.422453 2 C s 33 0.324454 2 C s + 10 -0.260853 1 O s 6 -0.242881 1 O s + 25 -0.146720 2 C s 32 -0.136993 2 C pz + 47 0.110543 3 H s 50 0.110543 4 H s + 48 0.106052 3 H s 51 0.106052 4 H s + + Vector 5 Occ=2.000000D+00 E=-5.053072D-01 + MO Center= -5.0D-17, -1.4D-10, -3.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.310623 2 C py 8 0.215866 1 O py + 27 0.199093 2 C py 35 0.173763 2 C py + 12 0.157249 1 O py 4 0.146794 1 O py + 48 0.128643 3 H s 51 -0.128643 4 H s + 47 0.116149 3 H s 50 -0.116149 4 H s + + Vector 6 Occ=2.000000D+00 E=-4.701311D-01 + MO Center= -2.6D-16, 4.7D-10, 4.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.341992 1 O pz 10 0.317895 1 O s + 32 -0.254285 2 C pz 5 0.242690 1 O pz + 13 0.216866 1 O pz 6 0.192719 1 O s + 28 -0.175345 2 C pz 36 -0.124961 2 C pz + 14 0.108712 1 O s 48 0.069142 3 H s + + Vector 7 Occ=2.000000D+00 E=-4.191825D-01 + MO Center= -8.9D-17, 1.5D-12, 2.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.354811 1 O px 11 0.295390 1 O px + 30 0.245857 2 C px 3 0.241143 1 O px + 26 0.156413 2 C px 34 0.154837 2 C px + 43 0.068443 2 C dxz 20 -0.041327 1 O dxz + 15 0.032745 1 O px + + Vector 8 Occ=2.000000D+00 E=-2.803960D-01 + MO Center= -5.6D-18, 1.9D-10, 1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.378830 1 O py 12 0.371033 1 O py + 4 0.263037 1 O py 48 -0.176553 3 H s + 51 0.176553 4 H s 49 -0.144643 3 H s + 52 0.144643 4 H s 31 -0.129253 2 C py + 45 0.116729 2 C dyz 16 0.115267 1 O py + + Vector 9 Occ=0.000000D+00 E=-6.685457D-02 + MO Center= 2.1D-15, -6.6D-12, -3.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.559839 2 C px 30 0.346187 2 C px + 11 -0.338974 1 O px 15 -0.303105 1 O px + 38 0.283593 2 C px 7 -0.273517 1 O px + 26 0.222078 2 C px 3 -0.189252 1 O px + 43 -0.066894 2 C dxz + + Vector 10 Occ=0.000000D+00 E= 1.658115D-02 + MO Center= -1.5D-15, -3.0D-10, -2.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.280441 2 C s 14 -1.513908 1 O s + 17 0.444421 1 O pz 36 0.446222 2 C pz + 40 0.312944 2 C pz 29 -0.193284 2 C s + 10 -0.158364 1 O s 33 0.122306 2 C s + 49 -0.117115 3 H s 52 -0.117115 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.775780D-02 + MO Center= -2.0D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.401440 2 C pz 14 -1.125074 1 O s + 33 0.768533 2 C s 37 0.290616 2 C s + 10 -0.237362 1 O s 17 0.195829 1 O pz + 49 0.143275 3 H s 52 0.143275 4 H s + 36 0.141882 2 C pz 6 -0.127288 1 O s + + Vector 12 Occ=0.000000D+00 E= 5.016635D-02 + MO Center= -2.2D-17, 6.5D-10, -5.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.484175 2 C py 49 -0.396564 3 H s + 52 0.396564 4 H s 16 -0.247523 1 O py + 31 -0.188110 2 C py 35 -0.166697 2 C py + 48 0.091491 3 H s 51 -0.091491 4 H s + 27 -0.090417 2 C py 12 0.051903 1 O py + + Vector 13 Occ=0.000000D+00 E= 6.268172D-02 + MO Center= -2.8D-15, -2.2D-13, -5.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.203847 2 C px 34 -0.443634 2 C px + 30 -0.168990 2 C px 26 -0.128904 2 C px + 11 0.077017 1 O px 15 -0.048355 1 O px + + Vector 14 Occ=0.000000D+00 E= 1.429233D-01 + MO Center= 3.0D-15, -2.7D-09, -1.3D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -2.186424 3 H s 52 -2.186424 4 H s + 33 2.006298 2 C s 37 1.766488 2 C s + 40 -0.909953 2 C pz 36 -0.858112 2 C pz + 14 0.433969 1 O s 48 -0.236626 3 H s + 51 -0.236626 4 H s 17 0.195717 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.692686D-01 + MO Center= 3.9D-15, -7.6D-11, 1.2D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.188432 1 O pz 33 1.151754 2 C s + 14 -1.091512 1 O s 49 0.833281 3 H s + 52 0.833281 4 H s 37 -0.525880 2 C s + 36 0.327785 2 C pz 40 -0.273339 2 C pz + 13 -0.265735 1 O pz 10 -0.104616 1 O s + + Vector 16 Occ=0.000000D+00 E= 1.897619D-01 + MO Center= -2.6D-17, 1.9D-09, -1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.697210 3 H s 52 -1.697210 4 H s + 16 -1.035307 1 O py 35 -0.689887 2 C py + 12 0.505003 1 O py 39 -0.298225 2 C py + 31 -0.190880 2 C py 8 0.151645 1 O py + 4 0.134161 1 O py 27 -0.115580 2 C py + + Vector 17 Occ=0.000000D+00 E= 2.066372D-01 + MO Center= -2.7D-14, -1.5D-14, 4.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.939267 1 O px 38 -1.061124 2 C px + 11 -0.533636 1 O px 34 -0.210166 2 C px + 7 -0.145711 1 O px 3 -0.135029 1 O px + 30 0.095087 2 C px + + Vector 18 Occ=0.000000D+00 E= 2.285277D-01 + MO Center= 5.3D-18, 1.2D-09, -2.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -2.173947 3 H s 52 2.173947 4 H s + 39 2.086089 2 C py 16 -1.894094 1 O py + 35 1.500506 2 C py 31 0.206384 2 C py + 48 -0.189582 3 H s 51 0.189582 4 H s + 27 0.164750 2 C py 12 0.143168 1 O py + + Vector 19 Occ=0.000000D+00 E= 2.610891D-01 + MO Center= 1.8D-14, 2.8D-11, 5.8D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.608140 1 O s 37 -2.983829 2 C s + 40 -1.622084 2 C pz 10 -1.560599 1 O s + 33 -1.369209 2 C s 17 -0.781763 1 O pz + 6 -0.199214 1 O s 49 0.130594 3 H s + 52 0.130594 4 H s 32 0.129484 2 C pz + + Vector 20 Occ=0.000000D+00 E= 3.332595D-01 + MO Center= 3.0D-15, -8.6D-11, -8.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.169343 1 O s 33 -3.850560 2 C s + 36 -3.242026 2 C pz 37 -1.853872 2 C s + 17 -1.779428 1 O pz 10 1.433990 1 O s + 13 -1.094374 1 O pz 48 -0.315784 3 H s + 51 -0.315784 4 H s 29 -0.243431 2 C s + + Vector 21 Occ=0.000000D+00 E= 4.605231D-01 + MO Center= 1.9D-14, -9.4D-09, -9.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.872453 1 O s 33 -2.533887 2 C s + 49 -2.060450 3 H s 52 -2.060450 4 H s + 48 1.297184 3 H s 51 1.297184 4 H s + 40 -0.949845 2 C pz 17 -0.922444 1 O pz + 37 0.860433 2 C s 36 -0.660073 2 C pz + + Vector 22 Occ=0.000000D+00 E= 4.778595D-01 + MO Center= 3.5D-17, 8.7D-09, -4.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.821661 2 C py 48 -1.403876 3 H s + 51 1.403876 4 H s 49 1.031238 3 H s + 52 -1.031238 4 H s 39 -0.784402 2 C py + 12 -0.426971 1 O py 16 -0.154295 1 O py + 8 -0.133538 1 O py 31 0.104712 2 C py + + Vector 23 Occ=0.000000D+00 E= 5.051881D-01 + MO Center= -1.6D-14, -5.9D-13, -5.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.726307 2 C px 30 -0.907089 2 C px + 38 -0.645483 2 C px 26 -0.254252 2 C px + 11 -0.170433 1 O px 15 -0.165389 1 O px + 43 -0.057208 2 C dxz 7 0.050583 1 O px + 20 0.029492 1 O dxz + + Vector 24 Occ=0.000000D+00 E= 6.084034D-01 + MO Center= 1.9D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.437517 2 C s 49 -1.730840 3 H s + 52 -1.730840 4 H s 36 -1.018846 2 C pz + 37 1.006607 2 C s 32 0.993709 2 C pz + 29 -0.744843 2 C s 14 -0.681077 1 O s + 13 0.675794 1 O pz 10 -0.343576 1 O s + + Vector 25 Occ=0.000000D+00 E= 6.289264D-01 + MO Center= -8.3D-19, 5.4D-09, -6.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 3.256119 2 C py 49 -2.754037 3 H s + 52 2.754037 4 H s 39 1.049077 2 C py + 31 -1.034417 2 C py 16 -1.004134 1 O py + 12 -0.303534 1 O py 27 -0.268822 2 C py + 48 0.147564 3 H s 51 -0.147564 4 H s + + Vector 26 Occ=0.000000D+00 E= 7.594829D-01 + MO Center= -3.5D-15, 8.3D-11, 2.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.274209 2 C s 14 -4.234303 1 O s + 17 2.187404 1 O pz 29 -1.919419 2 C s + 36 1.904385 2 C pz 37 1.000961 2 C s + 10 -0.721872 1 O s 32 -0.552077 2 C pz + 44 -0.324450 2 C dyy 41 -0.285065 2 C dxx + + Vector 27 Occ=0.000000D+00 E= 1.001226D+00 + MO Center= -3.0D-15, 1.5D-12, 7.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.166244 2 C s 14 -2.975003 1 O s + 13 2.928526 1 O pz 10 -2.371817 1 O s + 36 2.097463 2 C pz 9 -0.673706 1 O pz + 37 0.648698 2 C s 32 0.404027 2 C pz + 46 0.385748 2 C dzz 6 0.263635 1 O s + + Vector 28 Occ=0.000000D+00 E= 1.045602D+00 + MO Center= 1.9D-15, 2.4D-12, 6.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.870656 1 O px 15 -1.201774 1 O px + 7 -0.855277 1 O px 38 0.495544 2 C px + 3 -0.262251 1 O px 30 -0.159269 2 C px + 34 -0.156519 2 C px 20 0.040373 1 O dxz + + Vector 29 Occ=0.000000D+00 E= 1.076028D+00 + MO Center= 9.7D-17, -1.1D-11, 7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.992432 1 O py 16 -1.210225 1 O py + 8 -0.822532 1 O py 39 0.605094 2 C py + 35 -0.355641 2 C py 45 -0.310230 2 C dyz + 4 -0.242502 1 O py 48 0.209213 3 H s + 51 -0.209213 4 H s 31 -0.201584 2 C py + + Vector 30 Occ=0.000000D+00 E= 1.209879D+00 + MO Center= 4.5D-18, 2.2D-12, -5.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.715814 2 C dxy 19 0.127636 1 O dxy + + Vector 31 Occ=0.000000D+00 E= 1.333650D+00 + MO Center= 1.5D-15, 2.1D-10, 6.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.543924 1 O s 14 -3.127636 1 O s + 6 -1.605436 1 O s 37 1.344393 2 C s + 40 0.803108 2 C pz 36 -0.726532 2 C pz + 32 -0.463877 2 C pz 13 -0.461495 1 O pz + 33 -0.456484 2 C s 29 -0.390988 2 C s + + Vector 32 Occ=0.000000D+00 E= 1.352409D+00 + MO Center= 8.7D-16, -2.5D-12, -3.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.776229 2 C dxz 11 -0.541799 1 O px + 34 0.300437 2 C px 20 -0.245313 1 O dxz + 15 0.194916 1 O px 38 -0.128865 2 C px + 7 -0.063175 1 O px 3 -0.055029 1 O px + 30 -0.038030 2 C px + + Vector 33 Occ=0.000000D+00 E= 1.483036D+00 + MO Center= 1.5D-16, -2.8D-09, -6.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.028703 2 C s 48 -1.257075 3 H s + 51 -1.257075 4 H s 44 0.970997 2 C dyy + 10 -0.957452 1 O s 41 -0.934073 2 C dxx + 49 0.556916 3 H s 52 0.556916 4 H s + 13 0.510710 1 O pz 14 -0.504564 1 O s + + Vector 34 Occ=0.000000D+00 E= 1.529194D+00 + MO Center= 2.6D-18, 8.9D-10, -5.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.901038 2 C dyz 48 1.483362 3 H s + 51 -1.483362 4 H s 35 -1.014266 2 C py + 49 -0.680658 3 H s 52 0.680658 4 H s + 39 0.331549 2 C py 31 -0.242668 2 C py + 47 -0.231906 3 H s 50 0.231906 4 H s + + Vector 35 Occ=0.000000D+00 E= 1.898350D+00 + MO Center= 4.7D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.713944 2 C s 14 -1.887552 1 O s + 36 1.642192 2 C pz 46 1.206145 2 C dzz + 10 -1.057978 1 O s 17 0.816382 1 O pz + 41 -0.780592 2 C dxx 44 -0.683341 2 C dyy + 9 0.618063 1 O pz 37 0.538771 2 C s + + Vector 36 Occ=0.000000D+00 E= 2.302891D+00 + MO Center= -8.9D-17, 2.6D-08, -1.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.614090 3 H s 51 1.614090 4 H s + 49 -1.526384 3 H s 52 -1.526384 4 H s + 47 -0.976338 3 H s 50 -0.976338 4 H s + 37 0.795780 2 C s 32 0.781065 2 C pz + 14 0.492429 1 O s 28 -0.484025 2 C pz + + Vector 37 Occ=0.000000D+00 E= 2.347176D+00 + MO Center= -3.8D-20, -2.5D-08, -7.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.482287 3 H s 52 -1.482287 4 H s + 48 -1.321452 3 H s 51 1.321452 4 H s + 31 1.001064 2 C py 47 0.834994 3 H s + 50 -0.834994 4 H s 27 -0.726686 2 C py + 35 -0.675667 2 C py 39 -0.603091 2 C py + + Vector 38 Occ=0.000000D+00 E= 2.589794D+00 + MO Center= -2.4D-15, 9.8D-13, -4.7D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.467387 2 C px 26 -1.263290 2 C px + 34 -0.884739 2 C px 20 -0.432789 1 O dxz + 43 -0.239919 2 C dxz 38 0.218081 2 C px + 15 0.109644 1 O px 11 0.062330 1 O px + 7 -0.039798 1 O px 3 -0.025714 1 O px + + Vector 39 Occ=0.000000D+00 E= 2.826557D+00 + MO Center= -3.2D-17, 1.7D-12, 6.5D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.734516 1 O dxy 42 -0.284287 2 C dxy + + Vector 40 Occ=0.000000D+00 E= 2.829234D+00 + MO Center= 2.3D-16, -2.8D-11, 4.9D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.256431 2 C s 21 -0.831576 1 O dyy + 18 0.800100 1 O dxx 41 -0.605370 2 C dxx + 14 -0.483299 1 O s 29 0.425749 2 C s + 32 0.391843 2 C pz 28 -0.288577 2 C pz + 46 -0.277337 2 C dzz 44 -0.268322 2 C dyy + + Vector 41 Occ=0.000000D+00 E= 3.015761D+00 + MO Center= 2.0D-15, 3.2D-09, -6.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.268749 2 C s 44 -1.571615 2 C dyy + 14 -1.545120 1 O s 29 1.439498 2 C s + 46 -1.343622 2 C dzz 41 -1.234568 2 C dxx + 17 0.668737 1 O pz 47 0.527848 3 H s + 50 0.527848 4 H s 25 -0.516939 2 C s + + Vector 42 Occ=0.000000D+00 E= 3.073962D+00 + MO Center= -8.6D-18, -2.4D-09, -7.0D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.581903 2 C py 35 -1.359481 2 C py + 27 -1.151158 2 C py 47 -0.765599 3 H s + 50 0.765599 4 H s 48 0.629825 3 H s + 51 -0.629825 4 H s 45 -0.561924 2 C dyz + 16 0.320628 1 O py 49 0.321744 3 H s + + Vector 43 Occ=0.000000D+00 E= 3.237995D+00 + MO Center= 4.3D-16, -3.8D-10, -5.4D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.857409 2 C pz 33 -1.738104 2 C s + 14 1.532860 1 O s 46 1.428004 2 C dzz + 28 -1.125085 2 C pz 36 -0.882245 2 C pz + 29 -0.820524 2 C s 41 0.710645 2 C dxx + 9 0.683622 1 O pz 17 -0.612186 1 O pz + + Vector 44 Occ=0.000000D+00 E= 3.312347D+00 + MO Center= 2.3D-16, 1.9D-12, 4.9D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.827805 1 O dxz 43 0.944795 2 C dxz + 30 0.732328 2 C px 11 -0.419051 1 O px + 26 -0.410713 2 C px 15 0.171419 1 O px + 34 -0.170546 2 C px + + Vector 45 Occ=0.000000D+00 E= 3.368495D+00 + MO Center= -2.9D-17, 4.8D-10, 4.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.822829 1 O dyz 45 1.185472 2 C dyz + 31 0.482493 2 C py 12 -0.449168 1 O py + 49 0.343583 3 H s 52 -0.343583 4 H s + 47 0.333169 3 H s 50 -0.333169 4 H s + 48 -0.327347 3 H s 51 0.327347 4 H s + + Vector 46 Occ=0.000000D+00 E= 3.773494D+00 + MO Center= -1.0D-15, 1.5D-10, 6.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.609801 1 O s 32 -2.025375 2 C pz + 13 -1.817143 1 O pz 46 -1.363677 2 C dzz + 33 -1.246329 2 C s 23 1.207049 1 O dzz + 21 -0.633759 1 O dyy 18 -0.585342 1 O dxx + 29 -0.572865 2 C s 28 0.450552 2 C pz + + Vector 47 Occ=0.000000D+00 E= 4.958089D+00 + MO Center= -2.5D-15, -8.2D-13, 6.6D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.558723 1 O px 3 -1.278679 1 O px + 11 -0.922149 1 O px 15 0.442975 1 O px + 38 -0.194939 2 C px 43 -0.147568 2 C dxz + 34 0.117748 2 C px 30 -0.061513 2 C px + 20 -0.047257 1 O dxz 26 0.036288 2 C px + + Vector 48 Occ=0.000000D+00 E= 5.008658D+00 + MO Center= 3.0D-17, -1.1D-11, 6.5D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.583064 1 O py 4 -1.279048 1 O py + 12 -0.972378 1 O py 16 0.392197 1 O py + 35 0.342982 2 C py 45 -0.292916 2 C dyz + 39 -0.180371 2 C py 48 -0.138942 3 H s + 51 0.138942 4 H s 22 -0.069448 1 O dyz + + Vector 49 Occ=0.000000D+00 E= 5.554072D+00 + MO Center= 4.1D-15, -2.1D-11, 7.5D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.983692 1 O pz 10 -1.954898 1 O s + 14 1.431790 1 O s 32 1.227274 2 C pz + 5 -1.186689 1 O pz 46 0.968815 2 C dzz + 6 -0.955357 1 O s 21 0.758696 1 O dyy + 18 0.743042 1 O dxx 37 -0.535078 2 C s + + Vector 50 Occ=0.000000D+00 E= 6.387687D+00 + MO Center= -4.0D-16, 4.6D-11, 4.2D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.227346 1 O s 23 -1.899003 1 O dzz + 18 -1.386522 1 O dxx 21 -1.373976 1 O dyy + 9 1.148885 1 O pz 10 1.004408 1 O s + 32 0.994519 2 C pz 46 0.854741 2 C dzz + 2 -0.639226 1 O s 14 -0.586043 1 O s + + Vector 51 Occ=0.000000D+00 E= 2.637504D+01 + MO Center= 8.0D-18, 4.7D-13, -5.2D-01, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.572853 2 C s 24 -2.112682 2 C s + 33 -1.152177 2 C s 29 -1.087339 2 C s + 46 0.668561 2 C dzz 44 0.665004 2 C dyy + 41 0.646976 2 C dxx 14 0.608581 1 O s + 17 -0.262207 1 O pz 37 -0.176994 2 C s + + Vector 52 Occ=0.000000D+00 E= 5.530579D+01 + MO Center= -2.9D-18, 1.2D-13, 6.7D-01, r^2= 7.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.716921 1 O s 1 -2.322195 1 O s + 6 -1.092194 1 O s 23 0.614100 1 O dzz + 18 0.568347 1 O dxx 21 0.567123 1 O dyy + 10 -0.467876 1 O s 14 0.277263 1 O s + 37 -0.125635 2 C s 32 -0.105664 2 C pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13894085 + + moments of inertia (a.u.) + ------------------ + 52.580104018329 0.000000000000 0.000000000000 + 0.000000000000 46.260024154175 0.000000000000 + 0.000000000000 0.000000000000 6.320079864154 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -1.337484 -0.668740 -0.668740 -0.000004 + + 2 2 0 0 -8.723205 -4.361602 -4.361602 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.534907 -7.402958 -7.402958 6.271009 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -9.149886 -18.484111 -18.484111 27.818335 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 104 + Alpha orbitals : 52 + Beta orbitals : 52 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 52 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + + Memory Information + ------------------ + Available GA space size is 1887433268 doubles + Available MA space size is 18869548 doubles + Length of a trial vector is 352 + Estimated peak GA usage is 8682176 doubles + Estimated peak MA usage is 71000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 8 9 a -0.280 -0.067 5.811 + 2 1 8 10 a -0.280 0.017 8.081 + 3 1 8 11 a -0.280 0.038 8.657 + 4 1 8 12 a -0.280 0.050 8.995 + 5 1 8 13 a -0.280 0.063 9.336 + 6 1 7 9 a -0.419 -0.067 9.587 + 7 1 6 9 a -0.470 -0.067 10.974 + 8 1 8 14 a -0.280 0.143 11.519 + 9 1 7 10 a -0.419 0.017 11.858 + 10 1 5 9 a -0.505 -0.067 11.931 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.59E+00 0.10+100 0.3 + 2 30 0 0.12E+00 0.45E-01 0.6 + 3 50 0 0.31E-01 0.78E-02 0.6 + 4 70 2 0.12E-01 0.44E-03 0.6 + 5 86 4 0.44E-02 0.57E-04 0.5 + 6 98 7 0.15E-02 0.61E-05 0.4 + 7 104 9 0.42E-03 0.62E-06 0.3 + 8 106 9 0.13E-03 0.41E-07 0.2 + 9 108 10 0.74E-04 0.30E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -114.540408744752 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.141875732 a.u. 3.8606 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY 0.66482 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000067 + Magnetic Dipole 0.0000018814 + Total Oscillator Strength 0.0000018881 + + Occ. 8 a --- Virt. 9 a 0.99808 X + Occ. 8 a --- Virt. 13 a -0.05299 X + ---------------------------------------------------------------------------- + Root 2 singlet a 0.255909449 a.u. 6.9637 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.13150 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.69520 ZZ 0.00000 + Dipole Oscillator Strength 0.0029503623 + Electric Quadrupole 0.0000002565 + Magnetic Dipole 0.0000010480 + Total Oscillator Strength 0.0029516668 + + Occ. 8 a --- Virt. 10 a -0.99304 X + Occ. 8 a --- Virt. 11 a -0.10728 X + ---------------------------------------------------------------------------- + Root 3 singlet a 0.280853136 a.u. 7.6424 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.54046 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.81739 ZZ -0.00000 + Dipole Oscillator Strength 0.0546908475 + Electric Quadrupole 0.0000000788 + Magnetic Dipole 0.0000002809 + Total Oscillator Strength 0.0546912071 + + Occ. 8 a --- Virt. 10 a 0.10788 X + Occ. 8 a --- Virt. 11 a -0.99338 X + ---------------------------------------------------------------------------- + Root 4 singlet a 0.293294264 a.u. 7.9809 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.52378 + Transition Moments XX -0.14302 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.92184 YZ 0.00000 ZZ -0.51448 + Dipole Oscillator Strength 0.0536429505 + Electric Quadrupole 0.0000000204 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0536429709 + + Occ. 8 a --- Virt. 12 a -0.99806 X + ---------------------------------------------------------------------------- + Root 5 singlet a 0.302899064 a.u. 8.2423 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.15239 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000034 + Magnetic Dipole 0.0000000070 + Total Oscillator Strength 0.0000000104 + + Occ. 8 a --- Virt. 9 a -0.05192 X + Occ. 8 a --- Virt. 13 a -0.99763 X + ---------------------------------------------------------------------------- + Root 6 singlet a 0.336024965 a.u. 9.1437 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.03505 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -1.13901 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0002752777 + Electric Quadrupole 0.0000002621 + Magnetic Dipole 0.0000071660 + Total Oscillator Strength 0.0002827058 + + Occ. 6 a --- Virt. 9 a -0.99632 X + Occ. 6 a --- Virt. 13 a 0.05088 X + ---------------------------------------------------------------------------- + Root 7 singlet a 0.352378066 a.u. 9.5887 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.77750 + Transition Moments XX 0.62931 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.26353 YZ -0.00000 ZZ -0.82625 + Dipole Oscillator Strength 0.1420098381 + Electric Quadrupole 0.0000001255 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1420099636 + + Occ. 4 a --- Virt. 10 a -0.05865 X + Occ. 5 a --- Virt. 12 a -0.05696 X + Occ. 5 a --- Virt. 16 a -0.07081 X + Occ. 6 a --- Virt. 20 a 0.07445 X + Occ. 7 a --- Virt. 9 a -0.94093 X + Occ. 7 a --- Virt. 9 a 0.09623 Y + Occ. 7 a --- Virt. 13 a -0.06048 X + Occ. 8 a --- Virt. 16 a -0.29123 X + Occ. 8 a --- Virt. 22 a 0.08259 X + ---------------------------------------------------------------------------- + Root 8 singlet a 0.365235281 a.u. 9.9386 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.60280 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000943 + Magnetic Dipole 0.0000012775 + Total Oscillator Strength 0.0000013717 + + Occ. 5 a --- Virt. 9 a -0.99603 X + Occ. 5 a --- Virt. 13 a 0.06222 X + ---------------------------------------------------------------------------- + Root 9 singlet a 0.390045931 a.u. 10.6137 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.64244 Z -0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 1.23456 ZZ -0.00000 + Dipole Oscillator Strength 0.1073227585 + Electric Quadrupole 0.0000004816 + Magnetic Dipole 0.0000037860 + Total Oscillator Strength 0.1073270261 + + Occ. 8 a --- Virt. 14 a 0.96069 X + Occ. 8 a --- Virt. 15 a 0.26713 X + ---------------------------------------------------------------------------- + Root 10 singlet a 0.395131218 a.u. 10.7521 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.53676 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.12267 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0758941830 + Electric Quadrupole 0.0000000049 + Magnetic Dipole 0.0000000007 + Total Oscillator Strength 0.0758941886 + + Occ. 7 a --- Virt. 10 a 0.99540 X + Occ. 7 a --- Virt. 11 a 0.07921 X + + Target root = 1 + Target symmetry = none + Ground state energy = -114.540408744752 + Excitation energy = 0.141875732190 + Excited state energy = -114.398533012561 + + stored tddft:energy -114.398533012561 + fn_civecs: + ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet + + + + open iostat 0 + + CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP-2. + + + NWChem TDDFT Gradient Module + ---------------------------- + + + ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet + + + + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + Calculated gradients of: + Number of Singlet roots 1 + Singlet roots 1 + + Start at time cpu: 10.6s wall: 10.6s + + nroot: 1 +TDDFT Energy Check( 1) = 0.14187573220644 + + +Iterative solution of linear equations + No. of variables 352 + No. of equations 1 + Maximum subspace 40 + Iterations 250 + Convergence 1.0D-05 + Start time 11.0 + + + iter nsub residual time + ---- ------ -------- --------- + 1 1 6.67D-01 11.1 + 2 2 2.05D-02 11.2 + 3 3 4.88D-03 11.3 + 4 4 5.33D-04 11.4 + 5 5 1.02D-04 11.5 + 6 6 8.51D-06 11.6 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 -0.000000 + 1 0 1 0 0.000000 + 1 0 0 1 -0.976516 + + 2 2 0 0 -10.555999 + 2 1 1 0 -0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -7.437429 + 2 0 1 1 -0.000000 + 2 0 0 2 -9.003058 + + + No. of electrons (tr(P*S)): 0.1600000E+02 + + + COSMO-VEM solvation results + --------------------------- + Reference for the VEM model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; + Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + + excitation spectrum data: GS = initial state, ES = final state + iteration #2 + (1) GS equilibrium total free energy = -114.5502993484 + (2) GS polarization free energy = -0.0130834382 ( -0.3560 eV) + (3) GSRF ES total free energy = -114.3955932631 + (4) GSRF ES polarization free energy = -0.0053035056 ( -0.1443 eV) + (5) GSRF excitation energy (3) - (1) = 0.1547060853 ( 4.2098 eV) + (6) VEM ES total free energy = -114.4037796563 + (7) VEM ES polarization free energy = -0.0099474655 ( -0.2707 eV) + (8) fast polarization component of (7) = -0.0099474655 ( -0.2707 eV) + (9) 1/2 * delV * delQdyn term = -0.0046439599 ( -0.1264 eV) + (10) VEM vertical excitation energy (6) - (1) = 0.1465196921 ( 3.9870 eV) + + TDDFT Gradient time cpu: 1.4s wall: 1.4s + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-311+G* 10 23 5s4p1d + C 6-311+G* 10 23 5s4p1d + H 6-311+G* 3 3 3s + + + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 32.61 + screen = (eps-1)/(eps ) = 0.96934 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.520 + 2 6.000 1.850 + 3 1.000 1.200 + 4 1.000 1.200 + ...... end of -cosmo- initialization ...... + + + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 52 + number of shells: 26 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 8.0 434 + C 0.70 49 8.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 188 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 12.0 + Time prior to 1st pass: 12.0 + + Grid_pts file = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 28145849 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 230 + Stack Space remaining (MW): 26.21 26213980 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0 1 -114.5404590336 -1.46D+02 0.00D+00 12.1 + d= 0,ls=0.0 2 -114.5404590336 -5.68D-14 0.00D+00 12.1 + + + Total DFT energy = -114.540459033638 + One electron energy = -217.836294800211 + Coulomb energy = 86.521253456960 + Exchange-Corr. energy = -14.715570316232 + Nuclear repulsion energy = 31.351889783872 + + COSMO energy = 0.138262841973 + + Numeric. integr. density = 16.000000799352 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914931D+01 + MO Center= 6.2D-18, 1.9D-15, 6.7D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.551756 1 O s 2 0.466321 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.028675D+01 + MO Center= -3.8D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.563595 2 C s 25 0.459642 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.078741D+00 + MO Center= 1.9D-16, 9.6D-12, 3.3D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.502222 1 O s 10 0.337581 1 O s + 29 0.255810 2 C s 2 -0.174312 1 O s + 9 -0.113734 1 O pz 32 0.109585 2 C pz + 1 -0.108591 1 O s 25 -0.097920 2 C s + 28 0.093688 2 C pz 33 0.089424 2 C s + + Vector 4 Occ=2.000000D+00 E=-6.439091D-01 + MO Center= 1.3D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.422453 2 C s 33 0.324454 2 C s + 10 -0.260853 1 O s 6 -0.242881 1 O s + 25 -0.146720 2 C s 32 -0.136993 2 C pz + 47 0.110543 3 H s 50 0.110543 4 H s + 48 0.106052 3 H s 51 0.106052 4 H s + + Vector 5 Occ=2.000000D+00 E=-5.052914D-01 + MO Center= -5.0D-17, -1.4D-10, -3.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.310623 2 C py 8 0.215866 1 O py + 27 0.199093 2 C py 35 0.173763 2 C py + 12 0.157249 1 O py 4 0.146794 1 O py + 48 0.128643 3 H s 51 -0.128643 4 H s + 47 0.116149 3 H s 50 -0.116149 4 H s + + Vector 6 Occ=2.000000D+00 E=-4.702360D-01 + MO Center= -2.6D-16, 4.7D-10, 4.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.341992 1 O pz 10 0.317895 1 O s + 32 -0.254285 2 C pz 5 0.242690 1 O pz + 13 0.216866 1 O pz 6 0.192719 1 O s + 28 -0.175345 2 C pz 36 -0.124961 2 C pz + 14 0.108712 1 O s 48 0.069142 3 H s + + Vector 7 Occ=2.000000D+00 E=-4.192643D-01 + MO Center= -8.9D-17, 1.5D-12, 2.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.354811 1 O px 11 0.295390 1 O px + 30 0.245857 2 C px 3 0.241143 1 O px + 26 0.156413 2 C px 34 0.154837 2 C px + 43 0.068443 2 C dxz 20 -0.041327 1 O dxz + 15 0.032745 1 O px + + Vector 8 Occ=2.000000D+00 E=-2.804554D-01 + MO Center= -5.6D-18, 1.9D-10, 1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.378830 1 O py 12 0.371033 1 O py + 4 0.263037 1 O py 48 -0.176553 3 H s + 51 0.176553 4 H s 49 -0.144643 3 H s + 52 0.144643 4 H s 31 -0.129253 2 C py + 45 0.116729 2 C dyz 16 0.115267 1 O py + + Vector 9 Occ=0.000000D+00 E=-6.684973D-02 + MO Center= 2.1D-15, -6.6D-12, -3.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.559839 2 C px 30 0.346187 2 C px + 11 -0.338974 1 O px 15 -0.303105 1 O px + 38 0.283593 2 C px 7 -0.273517 1 O px + 26 0.222078 2 C px 3 -0.189252 1 O px + 43 -0.066894 2 C dxz + + Vector 10 Occ=0.000000D+00 E= 1.659151D-02 + MO Center= -1.5D-15, -3.0D-10, -2.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.280441 2 C s 14 -1.513908 1 O s + 17 0.444421 1 O pz 36 0.446222 2 C pz + 40 0.312944 2 C pz 29 -0.193284 2 C s + 10 -0.158364 1 O s 33 0.122306 2 C s + 49 -0.117115 3 H s 52 -0.117115 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.778369D-02 + MO Center= -2.0D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.401440 2 C pz 14 -1.125074 1 O s + 33 0.768533 2 C s 37 0.290616 2 C s + 10 -0.237362 1 O s 17 0.195829 1 O pz + 49 0.143275 3 H s 52 0.143275 4 H s + 36 0.141882 2 C pz 6 -0.127288 1 O s + + Vector 12 Occ=0.000000D+00 E= 5.018871D-02 + MO Center= -2.2D-17, 6.5D-10, -5.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.484175 2 C py 49 -0.396564 3 H s + 52 0.396564 4 H s 16 -0.247523 1 O py + 31 -0.188110 2 C py 35 -0.166697 2 C py + 48 0.091491 3 H s 51 -0.091491 4 H s + 27 -0.090417 2 C py 12 0.051903 1 O py + + Vector 13 Occ=0.000000D+00 E= 6.269937D-02 + MO Center= -2.8D-15, -2.2D-13, -5.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.203847 2 C px 34 -0.443634 2 C px + 30 -0.168990 2 C px 26 -0.128904 2 C px + 11 0.077017 1 O px 15 -0.048355 1 O px + + Vector 14 Occ=0.000000D+00 E= 1.430029D-01 + MO Center= 3.0D-15, -2.7D-09, -1.3D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -2.186424 3 H s 52 -2.186424 4 H s + 33 2.006298 2 C s 37 1.766488 2 C s + 40 -0.909953 2 C pz 36 -0.858112 2 C pz + 14 0.433969 1 O s 48 -0.236626 3 H s + 51 -0.236626 4 H s 17 0.195717 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.691790D-01 + MO Center= 3.9D-15, -7.6D-11, 1.2D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.188432 1 O pz 33 1.151754 2 C s + 14 -1.091512 1 O s 49 0.833281 3 H s + 52 0.833281 4 H s 37 -0.525880 2 C s + 36 0.327785 2 C pz 40 -0.273339 2 C pz + 13 -0.265735 1 O pz 10 -0.104616 1 O s + + Vector 16 Occ=0.000000D+00 E= 1.897572D-01 + MO Center= -2.6D-17, 1.9D-09, -1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.697210 3 H s 52 -1.697210 4 H s + 16 -1.035307 1 O py 35 -0.689887 2 C py + 12 0.505003 1 O py 39 -0.298225 2 C py + 31 -0.190880 2 C py 8 0.151645 1 O py + 4 0.134161 1 O py 27 -0.115580 2 C py + + Vector 17 Occ=0.000000D+00 E= 2.065514D-01 + MO Center= -2.7D-14, -1.5D-14, 4.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.939267 1 O px 38 -1.061124 2 C px + 11 -0.533636 1 O px 34 -0.210166 2 C px + 7 -0.145711 1 O px 3 -0.135029 1 O px + 30 0.095087 2 C px + + Vector 18 Occ=0.000000D+00 E= 2.285122D-01 + MO Center= 5.3D-18, 1.2D-09, -2.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -2.173947 3 H s 52 2.173947 4 H s + 39 2.086089 2 C py 16 -1.894094 1 O py + 35 1.500506 2 C py 31 0.206384 2 C py + 48 -0.189582 3 H s 51 0.189582 4 H s + 27 0.164750 2 C py 12 0.143168 1 O py + + Vector 19 Occ=0.000000D+00 E= 2.610200D-01 + MO Center= 1.8D-14, 2.8D-11, 5.8D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.608140 1 O s 37 -2.983829 2 C s + 40 -1.622084 2 C pz 10 -1.560599 1 O s + 33 -1.369209 2 C s 17 -0.781763 1 O pz + 6 -0.199214 1 O s 49 0.130594 3 H s + 52 0.130594 4 H s 32 0.129484 2 C pz + + Vector 20 Occ=0.000000D+00 E= 3.333050D-01 + MO Center= 3.0D-15, -8.6D-11, -8.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.169343 1 O s 33 -3.850560 2 C s + 36 -3.242026 2 C pz 37 -1.853872 2 C s + 17 -1.779428 1 O pz 10 1.433990 1 O s + 13 -1.094374 1 O pz 48 -0.315784 3 H s + 51 -0.315784 4 H s 29 -0.243431 2 C s + + Vector 21 Occ=0.000000D+00 E= 4.605865D-01 + MO Center= 1.9D-14, -9.4D-09, -9.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.872453 1 O s 33 -2.533887 2 C s + 49 -2.060450 3 H s 52 -2.060450 4 H s + 48 1.297184 3 H s 51 1.297184 4 H s + 40 -0.949845 2 C pz 17 -0.922444 1 O pz + 37 0.860433 2 C s 36 -0.660073 2 C pz + + Vector 22 Occ=0.000000D+00 E= 4.778953D-01 + MO Center= 3.5D-17, 8.7D-09, -4.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.821661 2 C py 48 -1.403876 3 H s + 51 1.403876 4 H s 49 1.031238 3 H s + 52 -1.031238 4 H s 39 -0.784402 2 C py + 12 -0.426971 1 O py 16 -0.154295 1 O py + 8 -0.133538 1 O py 31 0.104712 2 C py + + Vector 23 Occ=0.000000D+00 E= 5.052482D-01 + MO Center= -1.6D-14, -5.9D-13, -5.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.726307 2 C px 30 -0.907089 2 C px + 38 -0.645483 2 C px 26 -0.254252 2 C px + 11 -0.170433 1 O px 15 -0.165389 1 O px + 43 -0.057208 2 C dxz 7 0.050583 1 O px + 20 0.029492 1 O dxz + + Vector 24 Occ=0.000000D+00 E= 6.084689D-01 + MO Center= 1.9D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.437517 2 C s 49 -1.730840 3 H s + 52 -1.730840 4 H s 36 -1.018846 2 C pz + 37 1.006607 2 C s 32 0.993709 2 C pz + 29 -0.744843 2 C s 14 -0.681077 1 O s + 13 0.675794 1 O pz 10 -0.343576 1 O s + + Vector 25 Occ=0.000000D+00 E= 6.289693D-01 + MO Center= -8.3D-19, 5.4D-09, -6.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 3.256119 2 C py 49 -2.754037 3 H s + 52 2.754037 4 H s 39 1.049077 2 C py + 31 -1.034417 2 C py 16 -1.004134 1 O py + 12 -0.303534 1 O py 27 -0.268822 2 C py + 48 0.147564 3 H s 51 -0.147564 4 H s + + Vector 26 Occ=0.000000D+00 E= 7.594478D-01 + MO Center= -3.5D-15, 8.3D-11, 2.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.274209 2 C s 14 -4.234303 1 O s + 17 2.187404 1 O pz 29 -1.919419 2 C s + 36 1.904385 2 C pz 37 1.000961 2 C s + 10 -0.721872 1 O s 32 -0.552077 2 C pz + 44 -0.324450 2 C dyy 41 -0.285065 2 C dxx + + Vector 27 Occ=0.000000D+00 E= 1.001106D+00 + MO Center= -3.0D-15, 1.5D-12, 7.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.166244 2 C s 14 -2.975003 1 O s + 13 2.928526 1 O pz 10 -2.371817 1 O s + 36 2.097463 2 C pz 9 -0.673706 1 O pz + 37 0.648698 2 C s 32 0.404027 2 C pz + 46 0.385748 2 C dzz 6 0.263635 1 O s + + Vector 28 Occ=0.000000D+00 E= 1.045466D+00 + MO Center= 1.9D-15, 2.4D-12, 6.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.870656 1 O px 15 -1.201774 1 O px + 7 -0.855277 1 O px 38 0.495544 2 C px + 3 -0.262251 1 O px 30 -0.159269 2 C px + 34 -0.156519 2 C px 20 0.040373 1 O dxz + + Vector 29 Occ=0.000000D+00 E= 1.075895D+00 + MO Center= 9.7D-17, -1.1D-11, 7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.992432 1 O py 16 -1.210225 1 O py + 8 -0.822532 1 O py 39 0.605094 2 C py + 35 -0.355641 2 C py 45 -0.310230 2 C dyz + 4 -0.242502 1 O py 48 0.209213 3 H s + 51 -0.209213 4 H s 31 -0.201584 2 C py + + Vector 30 Occ=0.000000D+00 E= 1.209927D+00 + MO Center= 4.5D-18, 2.2D-12, -5.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.715814 2 C dxy 19 0.127636 1 O dxy + + Vector 31 Occ=0.000000D+00 E= 1.333524D+00 + MO Center= 1.5D-15, 2.1D-10, 6.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.543924 1 O s 14 -3.127636 1 O s + 6 -1.605436 1 O s 37 1.344393 2 C s + 40 0.803108 2 C pz 36 -0.726532 2 C pz + 32 -0.463877 2 C pz 13 -0.461495 1 O pz + 33 -0.456484 2 C s 29 -0.390988 2 C s + + Vector 32 Occ=0.000000D+00 E= 1.352422D+00 + MO Center= 8.7D-16, -2.5D-12, -3.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.776229 2 C dxz 11 -0.541799 1 O px + 34 0.300437 2 C px 20 -0.245313 1 O dxz + 15 0.194916 1 O px 38 -0.128865 2 C px + 7 -0.063175 1 O px 3 -0.055029 1 O px + 30 -0.038030 2 C px + + Vector 33 Occ=0.000000D+00 E= 1.483090D+00 + MO Center= 1.5D-16, -2.8D-09, -6.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.028703 2 C s 48 -1.257075 3 H s + 51 -1.257075 4 H s 44 0.970997 2 C dyy + 10 -0.957452 1 O s 41 -0.934073 2 C dxx + 49 0.556916 3 H s 52 0.556916 4 H s + 13 0.510710 1 O pz 14 -0.504564 1 O s + + Vector 34 Occ=0.000000D+00 E= 1.529232D+00 + MO Center= 2.6D-18, 8.9D-10, -5.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.901038 2 C dyz 48 1.483362 3 H s + 51 -1.483362 4 H s 35 -1.014266 2 C py + 49 -0.680658 3 H s 52 0.680658 4 H s + 39 0.331549 2 C py 31 -0.242668 2 C py + 47 -0.231906 3 H s 50 0.231906 4 H s + + Vector 35 Occ=0.000000D+00 E= 1.898392D+00 + MO Center= 4.7D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.713944 2 C s 14 -1.887552 1 O s + 36 1.642192 2 C pz 46 1.206145 2 C dzz + 10 -1.057978 1 O s 17 0.816382 1 O pz + 41 -0.780592 2 C dxx 44 -0.683341 2 C dyy + 9 0.618063 1 O pz 37 0.538771 2 C s + + Vector 36 Occ=0.000000D+00 E= 2.302984D+00 + MO Center= -8.9D-17, 2.6D-08, -1.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.614090 3 H s 51 1.614090 4 H s + 49 -1.526384 3 H s 52 -1.526384 4 H s + 47 -0.976338 3 H s 50 -0.976338 4 H s + 37 0.795780 2 C s 32 0.781065 2 C pz + 14 0.492429 1 O s 28 -0.484025 2 C pz + + Vector 37 Occ=0.000000D+00 E= 2.347236D+00 + MO Center= -3.8D-20, -2.5D-08, -7.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.482287 3 H s 52 -1.482287 4 H s + 48 -1.321452 3 H s 51 1.321452 4 H s + 31 1.001064 2 C py 47 0.834994 3 H s + 50 -0.834994 4 H s 27 -0.726686 2 C py + 35 -0.675667 2 C py 39 -0.603091 2 C py + + Vector 38 Occ=0.000000D+00 E= 2.589831D+00 + MO Center= -2.4D-15, 9.8D-13, -4.7D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.467387 2 C px 26 -1.263290 2 C px + 34 -0.884739 2 C px 20 -0.432789 1 O dxz + 43 -0.239919 2 C dxz 38 0.218081 2 C px + 15 0.109644 1 O px 11 0.062330 1 O px + 7 -0.039798 1 O px 3 -0.025714 1 O px + + Vector 39 Occ=0.000000D+00 E= 2.826417D+00 + MO Center= -3.2D-17, 1.7D-12, 6.5D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.734516 1 O dxy 42 -0.284287 2 C dxy + + Vector 40 Occ=0.000000D+00 E= 2.829119D+00 + MO Center= 2.3D-16, -2.8D-11, 4.9D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.256431 2 C s 21 -0.831576 1 O dyy + 18 0.800100 1 O dxx 41 -0.605370 2 C dxx + 14 -0.483299 1 O s 29 0.425749 2 C s + 32 0.391843 2 C pz 28 -0.288577 2 C pz + 46 -0.277337 2 C dzz 44 -0.268322 2 C dyy + + Vector 41 Occ=0.000000D+00 E= 3.015813D+00 + MO Center= 2.0D-15, 3.2D-09, -6.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.268749 2 C s 44 -1.571615 2 C dyy + 14 -1.545120 1 O s 29 1.439498 2 C s + 46 -1.343622 2 C dzz 41 -1.234568 2 C dxx + 17 0.668737 1 O pz 47 0.527848 3 H s + 50 0.527848 4 H s 25 -0.516939 2 C s + + Vector 42 Occ=0.000000D+00 E= 3.074029D+00 + MO Center= -8.6D-18, -2.4D-09, -7.0D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.581903 2 C py 35 -1.359481 2 C py + 27 -1.151158 2 C py 47 -0.765599 3 H s + 50 0.765599 4 H s 48 0.629825 3 H s + 51 -0.629825 4 H s 45 -0.561924 2 C dyz + 16 0.320628 1 O py 49 0.321744 3 H s + + Vector 43 Occ=0.000000D+00 E= 3.237970D+00 + MO Center= 4.3D-16, -3.8D-10, -5.4D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.857409 2 C pz 33 -1.738104 2 C s + 14 1.532860 1 O s 46 1.428004 2 C dzz + 28 -1.125085 2 C pz 36 -0.882245 2 C pz + 29 -0.820524 2 C s 41 0.710645 2 C dxx + 9 0.683622 1 O pz 17 -0.612186 1 O pz + + Vector 44 Occ=0.000000D+00 E= 3.312236D+00 + MO Center= 2.3D-16, 1.9D-12, 4.9D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.827805 1 O dxz 43 0.944795 2 C dxz + 30 0.732328 2 C px 11 -0.419051 1 O px + 26 -0.410713 2 C px 15 0.171419 1 O px + 34 -0.170546 2 C px + + Vector 45 Occ=0.000000D+00 E= 3.368396D+00 + MO Center= -2.9D-17, 4.8D-10, 4.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.822829 1 O dyz 45 1.185472 2 C dyz + 31 0.482493 2 C py 12 -0.449168 1 O py + 49 0.343583 3 H s 52 -0.343583 4 H s + 47 0.333169 3 H s 50 -0.333169 4 H s + 48 -0.327347 3 H s 51 0.327347 4 H s + + Vector 46 Occ=0.000000D+00 E= 3.773371D+00 + MO Center= -1.0D-15, 1.5D-10, 6.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.609801 1 O s 32 -2.025375 2 C pz + 13 -1.817143 1 O pz 46 -1.363677 2 C dzz + 33 -1.246329 2 C s 23 1.207049 1 O dzz + 21 -0.633759 1 O dyy 18 -0.585342 1 O dxx + 29 -0.572865 2 C s 28 0.450552 2 C pz + + Vector 47 Occ=0.000000D+00 E= 4.957949D+00 + MO Center= -2.5D-15, -8.2D-13, 6.6D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.558723 1 O px 3 -1.278679 1 O px + 11 -0.922149 1 O px 15 0.442975 1 O px + 38 -0.194939 2 C px 43 -0.147568 2 C dxz + 34 0.117748 2 C px 30 -0.061513 2 C px + 20 -0.047257 1 O dxz 26 0.036288 2 C px + + Vector 48 Occ=0.000000D+00 E= 5.008522D+00 + MO Center= 3.0D-17, -1.1D-11, 6.5D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.583064 1 O py 4 -1.279048 1 O py + 12 -0.972378 1 O py 16 0.392197 1 O py + 35 0.342982 2 C py 45 -0.292916 2 C dyz + 39 -0.180371 2 C py 48 -0.138942 3 H s + 51 0.138942 4 H s 22 -0.069448 1 O dyz + + Vector 49 Occ=0.000000D+00 E= 5.553923D+00 + MO Center= 4.1D-15, -2.1D-11, 7.5D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.983692 1 O pz 10 -1.954898 1 O s + 14 1.431790 1 O s 32 1.227274 2 C pz + 5 -1.186689 1 O pz 46 0.968815 2 C dzz + 6 -0.955357 1 O s 21 0.758696 1 O dyy + 18 0.743042 1 O dxx 37 -0.535078 2 C s + + Vector 50 Occ=0.000000D+00 E= 6.387587D+00 + MO Center= -4.0D-16, 4.6D-11, 4.2D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.227346 1 O s 23 -1.899003 1 O dzz + 18 -1.386522 1 O dxx 21 -1.373976 1 O dyy + 9 1.148885 1 O pz 10 1.004408 1 O s + 32 0.994519 2 C pz 46 0.854741 2 C dzz + 2 -0.639226 1 O s 14 -0.586043 1 O s + + Vector 51 Occ=0.000000D+00 E= 2.637508D+01 + MO Center= 8.0D-18, 4.7D-13, -5.2D-01, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.572853 2 C s 24 -2.112682 2 C s + 33 -1.152177 2 C s 29 -1.087339 2 C s + 46 0.668561 2 C dzz 44 0.665004 2 C dyy + 41 0.646976 2 C dxx 14 0.608581 1 O s + 17 -0.262207 1 O pz 37 -0.176994 2 C s + + Vector 52 Occ=0.000000D+00 E= 5.530565D+01 + MO Center= -2.9D-18, 1.2D-13, 6.7D-01, r^2= 7.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.716921 1 O s 1 -2.322195 1 O s + 6 -1.092194 1 O s 23 0.614100 1 O dzz + 18 0.568347 1 O dxx 21 0.567123 1 O dyy + 10 -0.467876 1 O s 14 0.277263 1 O s + 37 -0.125635 2 C s 32 -0.105664 2 C pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13894085 + + moments of inertia (a.u.) + ------------------ + 52.580104018329 0.000000000000 0.000000000000 + 0.000000000000 46.260024154175 0.000000000000 + 0.000000000000 0.000000000000 6.320079864154 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -1.337484 -0.668740 -0.668740 -0.000004 + + 2 2 0 0 -8.723205 -4.361602 -4.361602 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.534907 -7.402958 -7.402958 6.271009 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -9.149886 -18.484111 -18.484111 27.818335 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 104 + Alpha orbitals : 52 + Beta orbitals : 52 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 52 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + + Memory Information + ------------------ + Available GA space size is 1887433268 doubles + Available MA space size is 18869548 doubles + Length of a trial vector is 352 + Estimated peak GA usage is 8682176 doubles + Estimated peak MA usage is 71000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 8 9 a -0.280 -0.067 5.813 + 2 1 8 10 a -0.280 0.017 8.083 + 3 1 8 11 a -0.280 0.038 8.660 + 4 1 8 12 a -0.280 0.050 8.997 + 5 1 8 13 a -0.280 0.063 9.338 + 6 1 7 9 a -0.419 -0.067 9.590 + 7 1 6 9 a -0.470 -0.067 10.977 + 8 1 8 14 a -0.280 0.143 11.523 + 9 1 7 10 a -0.419 0.017 11.860 + 10 1 5 9 a -0.505 -0.067 11.931 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.59E+00 0.10+100 0.3 + 2 30 0 0.12E+00 0.45E-01 0.5 + 3 50 0 0.31E-01 0.78E-02 0.6 + 4 70 2 0.12E-01 0.44E-03 0.6 + 5 86 4 0.44E-02 0.57E-04 0.5 + 6 98 7 0.15E-02 0.61E-05 0.4 + 7 104 9 0.42E-03 0.62E-06 0.3 + 8 106 9 0.13E-03 0.42E-07 0.2 + 9 108 10 0.74E-04 0.31E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -114.540459033638 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.141940083 a.u. 3.8624 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.66482 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000067 + Magnetic Dipole 0.0000018822 + Total Oscillator Strength 0.0000018889 + + Occ. 8 a --- Virt. 9 a 0.99808 X + Occ. 8 a --- Virt. 13 a -0.05298 X + ---------------------------------------------------------------------------- + Root 2 singlet a 0.255979382 a.u. 6.9656 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.13153 Z -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.69524 ZZ 0.00000 + Dipole Oscillator Strength 0.0029522080 + Electric Quadrupole 0.0000002567 + Magnetic Dipole 0.0000010483 + Total Oscillator Strength 0.0029535129 + + Occ. 8 a --- Virt. 10 a -0.99305 X + Occ. 8 a --- Virt. 11 a -0.10722 X + ---------------------------------------------------------------------------- + Root 3 singlet a 0.280938254 a.u. 7.6447 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.54046 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.81729 ZZ -0.00000 + Dipole Oscillator Strength 0.0547069966 + Electric Quadrupole 0.0000000789 + Magnetic Dipole 0.0000002810 + Total Oscillator Strength 0.0547073565 + + Occ. 8 a --- Virt. 10 a 0.10782 X + Occ. 8 a --- Virt. 11 a -0.99339 X + ---------------------------------------------------------------------------- + Root 4 singlet a 0.293376037 a.u. 7.9832 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z -0.52379 + Transition Moments XX 0.14302 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.92183 YZ -0.00000 ZZ 0.51447 + Dipole Oscillator Strength 0.0536587473 + Electric Quadrupole 0.0000000204 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0536587677 + + Occ. 8 a --- Virt. 12 a 0.99806 X + ---------------------------------------------------------------------------- + Root 5 singlet a 0.302976019 a.u. 8.2444 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.15236 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000034 + Magnetic Dipole 0.0000000070 + Total Oscillator Strength 0.0000000104 + + Occ. 8 a --- Virt. 9 a -0.05191 X + Occ. 8 a --- Virt. 13 a -0.99763 X + ---------------------------------------------------------------------------- + Root 6 singlet a 0.336134763 a.u. 9.1467 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.03504 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.13902 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0002751931 + Electric Quadrupole 0.0000002624 + Magnetic Dipole 0.0000071682 + Total Oscillator Strength 0.0002826236 + + Occ. 6 a --- Virt. 9 a -0.99632 X + Occ. 6 a --- Virt. 13 a 0.05087 X + ---------------------------------------------------------------------------- + Root 7 singlet a 0.352463379 a.u. 9.5910 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.77749 + Transition Moments XX -0.62927 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.26363 YZ 0.00000 ZZ 0.82638 + Dipole Oscillator Strength 0.1420400569 + Electric Quadrupole 0.0000001256 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1420401825 + + Occ. 4 a --- Virt. 10 a 0.05868 X + Occ. 5 a --- Virt. 12 a 0.05699 X + Occ. 5 a --- Virt. 16 a 0.07083 X + Occ. 6 a --- Virt. 20 a -0.07443 X + Occ. 7 a --- Virt. 9 a 0.94089 X + Occ. 7 a --- Virt. 9 a -0.09620 Y + Occ. 7 a --- Virt. 13 a 0.06047 X + Occ. 8 a --- Virt. 16 a 0.29132 X + Occ. 8 a --- Virt. 22 a -0.08258 X + ---------------------------------------------------------------------------- + Root 8 singlet a 0.365224411 a.u. 9.9383 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.60281 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000943 + Magnetic Dipole 0.0000012775 + Total Oscillator Strength 0.0000013717 + + Occ. 5 a --- Virt. 9 a -0.99603 X + Occ. 5 a --- Virt. 13 a 0.06221 X + ---------------------------------------------------------------------------- + Root 9 singlet a 0.390172304 a.u. 10.6171 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.64156 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.22957 ZZ 0.00000 + Dipole Oscillator Strength 0.1070643985 + Electric Quadrupole 0.0000004782 + Magnetic Dipole 0.0000037923 + Total Oscillator Strength 0.1070686690 + + Occ. 8 a --- Virt. 14 a -0.95974 X + Occ. 8 a --- Virt. 15 a -0.27050 X + ---------------------------------------------------------------------------- + Root 10 singlet a 0.395223601 a.u. 10.7546 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.53676 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.12264 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0759128881 + Electric Quadrupole 0.0000000049 + Magnetic Dipole 0.0000000007 + Total Oscillator Strength 0.0759128938 + + Occ. 7 a --- Virt. 10 a 0.99540 X + Occ. 7 a --- Virt. 11 a 0.07916 X + + Target root = 1 + Target symmetry = none + Ground state energy = -114.540459033638 + Excitation energy = 0.141940083494 + Excited state energy = -114.398518950144 + + stored tddft:energy -114.398518950144 + fn_civecs: + ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet + + + + open iostat 0 + + CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP-2. + + + NWChem TDDFT Gradient Module + ---------------------------- + + + ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet + + + + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + Calculated gradients of: + Number of Singlet roots 1 + Singlet roots 1 + + Start at time cpu: 15.7s wall: 15.7s + + nroot: 1 +TDDFT Energy Check( 1) = 0.14194008350971 + + +Iterative solution of linear equations + No. of variables 352 + No. of equations 1 + Maximum subspace 40 + Iterations 250 + Convergence 1.0D-05 + Start time 16.1 + + + iter nsub residual time + ---- ------ -------- --------- + 1 1 6.67D-01 16.2 + 2 2 2.05D-02 16.3 + 3 3 4.87D-03 16.4 + 4 4 5.33D-04 16.5 + 5 5 1.02D-04 16.6 + 6 6 8.51D-06 16.7 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 -0.000000 + 1 0 1 0 0.000000 + 1 0 0 1 -0.976453 + + 2 2 0 0 -10.556004 + 2 1 1 0 -0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -7.437446 + 2 0 1 1 -0.000000 + 2 0 0 2 -9.003032 + + + No. of electrons (tr(P*S)): 0.1600000E+02 + + + COSMO-VEM solvation results + --------------------------- + Reference for the VEM model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; + Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + + excitation spectrum data: GS = initial state, ES = final state + iteration #3 + (1) GS equilibrium total free energy = -114.5502993484 + (2) GS polarization free energy = -0.0130834382 ( -0.3560 eV) + (3) GSRF ES total free energy = -114.3955932631 + (4) GSRF ES polarization free energy = -0.0053022916 ( -0.1443 eV) + (5) GSRF excitation energy (3) - (1) = 0.1547060853 ( 4.2098 eV) + (6) VEM ES total free energy = -114.4037149140 + (7) VEM ES polarization free energy = -0.0099466426 ( -0.2707 eV) + (8) fast polarization component of (7) = -0.0099466426 ( -0.2707 eV) + (9) 1/2 * delV * delQdyn term = -0.0046443510 ( -0.1264 eV) + (10) VEM vertical excitation energy (6) - (1) = 0.1465844344 ( 3.9888 eV) + + TDDFT Gradient time cpu: 1.4s wall: 1.4s + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-311+G* 10 23 5s4p1d + C 6-311+G* 10 23 5s4p1d + H 6-311+G* 3 3 3s + + + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 32.61 + screen = (eps-1)/(eps ) = 0.96934 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.520 + 2 6.000 1.850 + 3 1.000 1.200 + 4 1.000 1.200 + ...... end of -cosmo- initialization ...... + + + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 52 + number of shells: 26 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 8.0 434 + C 0.70 49 8.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 188 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 17.2 + Time prior to 1st pass: 17.2 + + Grid_pts file = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 28145849 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 230 + Stack Space remaining (MW): 26.21 26213980 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0 1 -114.5404584267 -1.46D+02 0.00D+00 17.2 + d= 0,ls=0.0 2 -114.5404584267 0.00D+00 0.00D+00 17.2 + + + Total DFT energy = -114.540458426652 + One electron energy = -217.836286027445 + Coulomb energy = 86.521253456960 + Exchange-Corr. energy = -14.715570316232 + Nuclear repulsion energy = 31.351889783872 + + COSMO energy = 0.138254676194 + + Numeric. integr. density = 16.000000799352 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914931D+01 + MO Center= 6.2D-18, 1.9D-15, 6.7D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.551756 1 O s 2 0.466321 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.028675D+01 + MO Center= -3.8D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.563595 2 C s 25 0.459642 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.078740D+00 + MO Center= 1.9D-16, 9.6D-12, 3.3D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.502222 1 O s 10 0.337581 1 O s + 29 0.255810 2 C s 2 -0.174312 1 O s + 9 -0.113734 1 O pz 32 0.109585 2 C pz + 1 -0.108591 1 O s 25 -0.097920 2 C s + 28 0.093688 2 C pz 33 0.089424 2 C s + + Vector 4 Occ=2.000000D+00 E=-6.439096D-01 + MO Center= 1.3D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.422453 2 C s 33 0.324454 2 C s + 10 -0.260853 1 O s 6 -0.242881 1 O s + 25 -0.146720 2 C s 32 -0.136993 2 C pz + 47 0.110543 3 H s 50 0.110543 4 H s + 48 0.106052 3 H s 51 0.106052 4 H s + + Vector 5 Occ=2.000000D+00 E=-5.052916D-01 + MO Center= -5.0D-17, -1.4D-10, -3.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.310623 2 C py 8 0.215866 1 O py + 27 0.199093 2 C py 35 0.173763 2 C py + 12 0.157249 1 O py 4 0.146794 1 O py + 48 0.128643 3 H s 51 -0.128643 4 H s + 47 0.116149 3 H s 50 -0.116149 4 H s + + Vector 6 Occ=2.000000D+00 E=-4.702347D-01 + MO Center= -2.6D-16, 4.7D-10, 4.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.341992 1 O pz 10 0.317895 1 O s + 32 -0.254285 2 C pz 5 0.242690 1 O pz + 13 0.216866 1 O pz 6 0.192719 1 O s + 28 -0.175345 2 C pz 36 -0.124961 2 C pz + 14 0.108712 1 O s 48 0.069142 3 H s + + Vector 7 Occ=2.000000D+00 E=-4.192634D-01 + MO Center= -8.9D-17, 1.5D-12, 2.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.354811 1 O px 11 0.295390 1 O px + 30 0.245857 2 C px 3 0.241143 1 O px + 26 0.156413 2 C px 34 0.154837 2 C px + 43 0.068443 2 C dxz 20 -0.041327 1 O dxz + 15 0.032745 1 O px + + Vector 8 Occ=2.000000D+00 E=-2.804547D-01 + MO Center= -5.6D-18, 1.9D-10, 1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.378830 1 O py 12 0.371033 1 O py + 4 0.263037 1 O py 48 -0.176553 3 H s + 51 0.176553 4 H s 49 -0.144643 3 H s + 52 0.144643 4 H s 31 -0.129253 2 C py + 45 0.116729 2 C dyz 16 0.115267 1 O py + + Vector 9 Occ=0.000000D+00 E=-6.684982D-02 + MO Center= 2.1D-15, -6.6D-12, -3.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.559839 2 C px 30 0.346187 2 C px + 11 -0.338974 1 O px 15 -0.303105 1 O px + 38 0.283593 2 C px 7 -0.273517 1 O px + 26 0.222078 2 C px 3 -0.189252 1 O px + 43 -0.066894 2 C dxz + + Vector 10 Occ=0.000000D+00 E= 1.659138D-02 + MO Center= -1.5D-15, -3.0D-10, -2.6D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.280441 2 C s 14 -1.513908 1 O s + 17 0.444421 1 O pz 36 0.446222 2 C pz + 40 0.312944 2 C pz 29 -0.193284 2 C s + 10 -0.158364 1 O s 33 0.122306 2 C s + 49 -0.117115 3 H s 52 -0.117115 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.778337D-02 + MO Center= -2.0D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.401440 2 C pz 14 -1.125074 1 O s + 33 0.768533 2 C s 37 0.290616 2 C s + 10 -0.237362 1 O s 17 0.195829 1 O pz + 49 0.143275 3 H s 52 0.143275 4 H s + 36 0.141882 2 C pz 6 -0.127288 1 O s + + Vector 12 Occ=0.000000D+00 E= 5.018845D-02 + MO Center= -2.2D-17, 6.5D-10, -5.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.484175 2 C py 49 -0.396564 3 H s + 52 0.396564 4 H s 16 -0.247523 1 O py + 31 -0.188110 2 C py 35 -0.166697 2 C py + 48 0.091491 3 H s 51 -0.091491 4 H s + 27 -0.090417 2 C py 12 0.051903 1 O py + + Vector 13 Occ=0.000000D+00 E= 6.269913D-02 + MO Center= -2.8D-15, -2.2D-13, -5.4D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.203847 2 C px 34 -0.443634 2 C px + 30 -0.168990 2 C px 26 -0.128904 2 C px + 11 0.077017 1 O px 15 -0.048355 1 O px + + Vector 14 Occ=0.000000D+00 E= 1.430019D-01 + MO Center= 3.0D-15, -2.7D-09, -1.3D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -2.186424 3 H s 52 -2.186424 4 H s + 33 2.006298 2 C s 37 1.766488 2 C s + 40 -0.909953 2 C pz 36 -0.858112 2 C pz + 14 0.433969 1 O s 48 -0.236626 3 H s + 51 -0.236626 4 H s 17 0.195717 1 O pz + + Vector 15 Occ=0.000000D+00 E= 1.691801D-01 + MO Center= 3.9D-15, -7.6D-11, 1.2D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.188432 1 O pz 33 1.151754 2 C s + 14 -1.091512 1 O s 49 0.833281 3 H s + 52 0.833281 4 H s 37 -0.525880 2 C s + 36 0.327785 2 C pz 40 -0.273339 2 C pz + 13 -0.265735 1 O pz 10 -0.104616 1 O s + + Vector 16 Occ=0.000000D+00 E= 1.897573D-01 + MO Center= -2.6D-17, 1.9D-09, -1.6D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.697210 3 H s 52 -1.697210 4 H s + 16 -1.035307 1 O py 35 -0.689887 2 C py + 12 0.505003 1 O py 39 -0.298225 2 C py + 31 -0.190880 2 C py 8 0.151645 1 O py + 4 0.134161 1 O py 27 -0.115580 2 C py + + Vector 17 Occ=0.000000D+00 E= 2.065525D-01 + MO Center= -2.7D-14, -1.5D-14, 4.9D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.939267 1 O px 38 -1.061124 2 C px + 11 -0.533636 1 O px 34 -0.210166 2 C px + 7 -0.145711 1 O px 3 -0.135029 1 O px + 30 0.095087 2 C px + + Vector 18 Occ=0.000000D+00 E= 2.285124D-01 + MO Center= 5.3D-18, 1.2D-09, -2.2D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -2.173947 3 H s 52 2.173947 4 H s + 39 2.086089 2 C py 16 -1.894094 1 O py + 35 1.500506 2 C py 31 0.206384 2 C py + 48 -0.189582 3 H s 51 0.189582 4 H s + 27 0.164750 2 C py 12 0.143168 1 O py + + Vector 19 Occ=0.000000D+00 E= 2.610208D-01 + MO Center= 1.8D-14, 2.8D-11, 5.8D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.608140 1 O s 37 -2.983829 2 C s + 40 -1.622084 2 C pz 10 -1.560599 1 O s + 33 -1.369209 2 C s 17 -0.781763 1 O pz + 6 -0.199214 1 O s 49 0.130594 3 H s + 52 0.130594 4 H s 32 0.129484 2 C pz + + Vector 20 Occ=0.000000D+00 E= 3.333044D-01 + MO Center= 3.0D-15, -8.6D-11, -8.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.169343 1 O s 33 -3.850560 2 C s + 36 -3.242026 2 C pz 37 -1.853872 2 C s + 17 -1.779428 1 O pz 10 1.433990 1 O s + 13 -1.094374 1 O pz 48 -0.315784 3 H s + 51 -0.315784 4 H s 29 -0.243431 2 C s + + Vector 21 Occ=0.000000D+00 E= 4.605857D-01 + MO Center= 1.9D-14, -9.4D-09, -9.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.872453 1 O s 33 -2.533887 2 C s + 49 -2.060450 3 H s 52 -2.060450 4 H s + 48 1.297184 3 H s 51 1.297184 4 H s + 40 -0.949845 2 C pz 17 -0.922444 1 O pz + 37 0.860433 2 C s 36 -0.660073 2 C pz + + Vector 22 Occ=0.000000D+00 E= 4.778948D-01 + MO Center= 3.5D-17, 8.7D-09, -4.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.821661 2 C py 48 -1.403876 3 H s + 51 1.403876 4 H s 49 1.031238 3 H s + 52 -1.031238 4 H s 39 -0.784402 2 C py + 12 -0.426971 1 O py 16 -0.154295 1 O py + 8 -0.133538 1 O py 31 0.104712 2 C py + + Vector 23 Occ=0.000000D+00 E= 5.052475D-01 + MO Center= -1.6D-14, -5.9D-13, -5.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.726307 2 C px 30 -0.907089 2 C px + 38 -0.645483 2 C px 26 -0.254252 2 C px + 11 -0.170433 1 O px 15 -0.165389 1 O px + 43 -0.057208 2 C dxz 7 0.050583 1 O px + 20 0.029492 1 O dxz + + Vector 24 Occ=0.000000D+00 E= 6.084681D-01 + MO Center= 1.9D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.437517 2 C s 49 -1.730840 3 H s + 52 -1.730840 4 H s 36 -1.018846 2 C pz + 37 1.006607 2 C s 32 0.993709 2 C pz + 29 -0.744843 2 C s 14 -0.681077 1 O s + 13 0.675794 1 O pz 10 -0.343576 1 O s + + Vector 25 Occ=0.000000D+00 E= 6.289688D-01 + MO Center= -8.3D-19, 5.4D-09, -6.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 3.256119 2 C py 49 -2.754037 3 H s + 52 2.754037 4 H s 39 1.049077 2 C py + 31 -1.034417 2 C py 16 -1.004134 1 O py + 12 -0.303534 1 O py 27 -0.268822 2 C py + 48 0.147564 3 H s 51 -0.147564 4 H s + + Vector 26 Occ=0.000000D+00 E= 7.594482D-01 + MO Center= -3.5D-15, 8.3D-11, 2.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.274209 2 C s 14 -4.234303 1 O s + 17 2.187404 1 O pz 29 -1.919419 2 C s + 36 1.904385 2 C pz 37 1.000961 2 C s + 10 -0.721872 1 O s 32 -0.552077 2 C pz + 44 -0.324450 2 C dyy 41 -0.285065 2 C dxx + + Vector 27 Occ=0.000000D+00 E= 1.001108D+00 + MO Center= -3.0D-15, 1.5D-12, 7.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.166244 2 C s 14 -2.975003 1 O s + 13 2.928526 1 O pz 10 -2.371817 1 O s + 36 2.097463 2 C pz 9 -0.673706 1 O pz + 37 0.648698 2 C s 32 0.404027 2 C pz + 46 0.385748 2 C dzz 6 0.263635 1 O s + + Vector 28 Occ=0.000000D+00 E= 1.045468D+00 + MO Center= 1.9D-15, 2.4D-12, 6.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.870656 1 O px 15 -1.201774 1 O px + 7 -0.855277 1 O px 38 0.495544 2 C px + 3 -0.262251 1 O px 30 -0.159269 2 C px + 34 -0.156519 2 C px 20 0.040373 1 O dxz + + Vector 29 Occ=0.000000D+00 E= 1.075897D+00 + MO Center= 9.7D-17, -1.1D-11, 7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.992432 1 O py 16 -1.210225 1 O py + 8 -0.822532 1 O py 39 0.605094 2 C py + 35 -0.355641 2 C py 45 -0.310230 2 C dyz + 4 -0.242502 1 O py 48 0.209213 3 H s + 51 -0.209213 4 H s 31 -0.201584 2 C py + + Vector 30 Occ=0.000000D+00 E= 1.209926D+00 + MO Center= 4.5D-18, 2.2D-12, -5.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.715814 2 C dxy 19 0.127636 1 O dxy + + Vector 31 Occ=0.000000D+00 E= 1.333526D+00 + MO Center= 1.5D-15, 2.1D-10, 6.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.543924 1 O s 14 -3.127636 1 O s + 6 -1.605436 1 O s 37 1.344393 2 C s + 40 0.803108 2 C pz 36 -0.726532 2 C pz + 32 -0.463877 2 C pz 13 -0.461495 1 O pz + 33 -0.456484 2 C s 29 -0.390988 2 C s + + Vector 32 Occ=0.000000D+00 E= 1.352422D+00 + MO Center= 8.7D-16, -2.5D-12, -3.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.776229 2 C dxz 11 -0.541799 1 O px + 34 0.300437 2 C px 20 -0.245313 1 O dxz + 15 0.194916 1 O px 38 -0.128865 2 C px + 7 -0.063175 1 O px 3 -0.055029 1 O px + 30 -0.038030 2 C px + + Vector 33 Occ=0.000000D+00 E= 1.483089D+00 + MO Center= 1.5D-16, -2.8D-09, -6.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.028703 2 C s 48 -1.257075 3 H s + 51 -1.257075 4 H s 44 0.970997 2 C dyy + 10 -0.957452 1 O s 41 -0.934073 2 C dxx + 49 0.556916 3 H s 52 0.556916 4 H s + 13 0.510710 1 O pz 14 -0.504564 1 O s + + Vector 34 Occ=0.000000D+00 E= 1.529232D+00 + MO Center= 2.6D-18, 8.9D-10, -5.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.901038 2 C dyz 48 1.483362 3 H s + 51 -1.483362 4 H s 35 -1.014266 2 C py + 49 -0.680658 3 H s 52 0.680658 4 H s + 39 0.331549 2 C py 31 -0.242668 2 C py + 47 -0.231906 3 H s 50 0.231906 4 H s + + Vector 35 Occ=0.000000D+00 E= 1.898392D+00 + MO Center= 4.7D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.713944 2 C s 14 -1.887552 1 O s + 36 1.642192 2 C pz 46 1.206145 2 C dzz + 10 -1.057978 1 O s 17 0.816382 1 O pz + 41 -0.780592 2 C dxx 44 -0.683341 2 C dyy + 9 0.618063 1 O pz 37 0.538771 2 C s + + Vector 36 Occ=0.000000D+00 E= 2.302983D+00 + MO Center= -8.9D-17, 2.6D-08, -1.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.614090 3 H s 51 1.614090 4 H s + 49 -1.526384 3 H s 52 -1.526384 4 H s + 47 -0.976338 3 H s 50 -0.976338 4 H s + 37 0.795780 2 C s 32 0.781065 2 C pz + 14 0.492429 1 O s 28 -0.484025 2 C pz + + Vector 37 Occ=0.000000D+00 E= 2.347235D+00 + MO Center= -3.8D-20, -2.5D-08, -7.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.482287 3 H s 52 -1.482287 4 H s + 48 -1.321452 3 H s 51 1.321452 4 H s + 31 1.001064 2 C py 47 0.834994 3 H s + 50 -0.834994 4 H s 27 -0.726686 2 C py + 35 -0.675667 2 C py 39 -0.603091 2 C py + + Vector 38 Occ=0.000000D+00 E= 2.589831D+00 + MO Center= -2.4D-15, 9.8D-13, -4.7D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.467387 2 C px 26 -1.263290 2 C px + 34 -0.884739 2 C px 20 -0.432789 1 O dxz + 43 -0.239919 2 C dxz 38 0.218081 2 C px + 15 0.109644 1 O px 11 0.062330 1 O px + 7 -0.039798 1 O px 3 -0.025714 1 O px + + Vector 39 Occ=0.000000D+00 E= 2.826419D+00 + MO Center= -3.2D-17, 1.7D-12, 6.5D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.734516 1 O dxy 42 -0.284287 2 C dxy + + Vector 40 Occ=0.000000D+00 E= 2.829120D+00 + MO Center= 2.3D-16, -2.8D-11, 4.9D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.256431 2 C s 21 -0.831576 1 O dyy + 18 0.800100 1 O dxx 41 -0.605370 2 C dxx + 14 -0.483299 1 O s 29 0.425749 2 C s + 32 0.391843 2 C pz 28 -0.288577 2 C pz + 46 -0.277337 2 C dzz 44 -0.268322 2 C dyy + + Vector 41 Occ=0.000000D+00 E= 3.015812D+00 + MO Center= 2.0D-15, 3.2D-09, -6.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.268749 2 C s 44 -1.571615 2 C dyy + 14 -1.545120 1 O s 29 1.439498 2 C s + 46 -1.343622 2 C dzz 41 -1.234568 2 C dxx + 17 0.668737 1 O pz 47 0.527848 3 H s + 50 0.527848 4 H s 25 -0.516939 2 C s + + Vector 42 Occ=0.000000D+00 E= 3.074028D+00 + MO Center= -8.6D-18, -2.4D-09, -7.0D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.581903 2 C py 35 -1.359481 2 C py + 27 -1.151158 2 C py 47 -0.765599 3 H s + 50 0.765599 4 H s 48 0.629825 3 H s + 51 -0.629825 4 H s 45 -0.561924 2 C dyz + 16 0.320628 1 O py 49 0.321744 3 H s + + Vector 43 Occ=0.000000D+00 E= 3.237970D+00 + MO Center= 4.3D-16, -3.8D-10, -5.4D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.857409 2 C pz 33 -1.738104 2 C s + 14 1.532860 1 O s 46 1.428004 2 C dzz + 28 -1.125085 2 C pz 36 -0.882245 2 C pz + 29 -0.820524 2 C s 41 0.710645 2 C dxx + 9 0.683622 1 O pz 17 -0.612186 1 O pz + + Vector 44 Occ=0.000000D+00 E= 3.312237D+00 + MO Center= 2.3D-16, 1.9D-12, 4.9D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.827805 1 O dxz 43 0.944795 2 C dxz + 30 0.732328 2 C px 11 -0.419051 1 O px + 26 -0.410713 2 C px 15 0.171419 1 O px + 34 -0.170546 2 C px + + Vector 45 Occ=0.000000D+00 E= 3.368397D+00 + MO Center= -2.9D-17, 4.8D-10, 4.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.822829 1 O dyz 45 1.185472 2 C dyz + 31 0.482493 2 C py 12 -0.449168 1 O py + 49 0.343583 3 H s 52 -0.343583 4 H s + 47 0.333169 3 H s 50 -0.333169 4 H s + 48 -0.327347 3 H s 51 0.327347 4 H s + + Vector 46 Occ=0.000000D+00 E= 3.773373D+00 + MO Center= -1.0D-15, 1.5D-10, 6.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.609801 1 O s 32 -2.025375 2 C pz + 13 -1.817143 1 O pz 46 -1.363677 2 C dzz + 33 -1.246329 2 C s 23 1.207049 1 O dzz + 21 -0.633759 1 O dyy 18 -0.585342 1 O dxx + 29 -0.572865 2 C s 28 0.450552 2 C pz + + Vector 47 Occ=0.000000D+00 E= 4.957950D+00 + MO Center= -2.5D-15, -8.2D-13, 6.6D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.558723 1 O px 3 -1.278679 1 O px + 11 -0.922149 1 O px 15 0.442975 1 O px + 38 -0.194939 2 C px 43 -0.147568 2 C dxz + 34 0.117748 2 C px 30 -0.061513 2 C px + 20 -0.047257 1 O dxz 26 0.036288 2 C px + + Vector 48 Occ=0.000000D+00 E= 5.008524D+00 + MO Center= 3.0D-17, -1.1D-11, 6.5D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.583064 1 O py 4 -1.279048 1 O py + 12 -0.972378 1 O py 16 0.392197 1 O py + 35 0.342982 2 C py 45 -0.292916 2 C dyz + 39 -0.180371 2 C py 48 -0.138942 3 H s + 51 0.138942 4 H s 22 -0.069448 1 O dyz + + Vector 49 Occ=0.000000D+00 E= 5.553925D+00 + MO Center= 4.1D-15, -2.1D-11, 7.5D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.983692 1 O pz 10 -1.954898 1 O s + 14 1.431790 1 O s 32 1.227274 2 C pz + 5 -1.186689 1 O pz 46 0.968815 2 C dzz + 6 -0.955357 1 O s 21 0.758696 1 O dyy + 18 0.743042 1 O dxx 37 -0.535078 2 C s + + Vector 50 Occ=0.000000D+00 E= 6.387588D+00 + MO Center= -4.0D-16, 4.6D-11, 4.2D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.227346 1 O s 23 -1.899003 1 O dzz + 18 -1.386522 1 O dxx 21 -1.373976 1 O dyy + 9 1.148885 1 O pz 10 1.004408 1 O s + 32 0.994519 2 C pz 46 0.854741 2 C dzz + 2 -0.639226 1 O s 14 -0.586043 1 O s + + Vector 51 Occ=0.000000D+00 E= 2.637508D+01 + MO Center= 8.0D-18, 4.7D-13, -5.2D-01, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.572853 2 C s 24 -2.112682 2 C s + 33 -1.152177 2 C s 29 -1.087339 2 C s + 46 0.668561 2 C dzz 44 0.665004 2 C dyy + 41 0.646976 2 C dxx 14 0.608581 1 O s + 17 -0.262207 1 O pz 37 -0.176994 2 C s + + Vector 52 Occ=0.000000D+00 E= 5.530565D+01 + MO Center= -2.9D-18, 1.2D-13, 6.7D-01, r^2= 7.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.716921 1 O s 1 -2.322195 1 O s + 6 -1.092194 1 O s 23 0.614100 1 O dzz + 18 0.568347 1 O dxx 21 0.567123 1 O dyy + 10 -0.467876 1 O s 14 0.277263 1 O s + 37 -0.125635 2 C s 32 -0.105664 2 C pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13894085 + + moments of inertia (a.u.) + ------------------ + 52.580104018329 0.000000000000 0.000000000000 + 0.000000000000 46.260024154175 0.000000000000 + 0.000000000000 0.000000000000 6.320079864154 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -1.337484 -0.668740 -0.668740 -0.000004 + + 2 2 0 0 -8.723205 -4.361602 -4.361602 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.534907 -7.402958 -7.402958 6.271009 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -9.149886 -18.484111 -18.484111 27.818335 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 104 + Alpha orbitals : 52 + Beta orbitals : 52 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 52 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + No. of roots : 10 + Max subspacesize : 6000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + + Memory Information + ------------------ + Available GA space size is 1887433268 doubles + Available MA space size is 18869548 doubles + Length of a trial vector is 352 + Estimated peak GA usage is 8682176 doubles + Estimated peak MA usage is 71000 doubles + + 10 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 8 9 a -0.280 -0.067 5.812 + 2 1 8 10 a -0.280 0.017 8.083 + 3 1 8 11 a -0.280 0.038 8.660 + 4 1 8 12 a -0.280 0.050 8.997 + 5 1 8 13 a -0.280 0.063 9.338 + 6 1 7 9 a -0.419 -0.067 9.590 + 7 1 6 9 a -0.470 -0.067 10.977 + 8 1 8 14 a -0.280 0.143 11.523 + 9 1 7 10 a -0.419 0.017 11.860 + 10 1 5 9 a -0.505 -0.067 11.931 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 10 0 0.59E+00 0.10+100 0.3 + 2 30 0 0.12E+00 0.45E-01 0.5 + 3 50 0 0.31E-01 0.78E-02 0.5 + 4 70 2 0.12E-01 0.44E-03 0.6 + 5 86 4 0.44E-02 0.57E-04 0.5 + 6 98 7 0.15E-02 0.61E-05 0.4 + 7 104 9 0.42E-03 0.62E-06 0.3 + 8 106 9 0.13E-03 0.42E-07 0.2 + 9 108 10 0.74E-04 0.31E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -114.540458426652 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.141939275 a.u. 3.8624 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.66482 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000067 + Magnetic Dipole 0.0000018822 + Total Oscillator Strength 0.0000018889 + + Occ. 8 a --- Virt. 9 a 0.99808 X + Occ. 8 a --- Virt. 13 a -0.05298 X + ---------------------------------------------------------------------------- + Root 2 singlet a 0.255978534 a.u. 6.9655 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.13153 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -1.69524 ZZ -0.00000 + Dipole Oscillator Strength 0.0029521854 + Electric Quadrupole 0.0000002567 + Magnetic Dipole 0.0000010483 + Total Oscillator Strength 0.0029534903 + + Occ. 8 a --- Virt. 10 a 0.99305 X + Occ. 8 a --- Virt. 11 a 0.10722 X + ---------------------------------------------------------------------------- + Root 3 singlet a 0.280937221 a.u. 7.6447 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.54046 Z 0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.81729 ZZ -0.00000 + Dipole Oscillator Strength 0.0547068008 + Electric Quadrupole 0.0000000789 + Magnetic Dipole 0.0000002810 + Total Oscillator Strength 0.0547071607 + + Occ. 8 a --- Virt. 10 a 0.10782 X + Occ. 8 a --- Virt. 11 a -0.99339 X + ---------------------------------------------------------------------------- + Root 4 singlet a 0.293375065 a.u. 7.9831 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.52379 + Transition Moments XX 0.14302 XY 0.00000 XZ -0.00000 + Transition Moments YY 0.92183 YZ -0.00000 ZZ 0.51447 + Dipole Oscillator Strength 0.0536585620 + Electric Quadrupole 0.0000000204 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0536585824 + + Occ. 8 a --- Virt. 12 a 0.99806 X + ---------------------------------------------------------------------------- + Root 5 singlet a 0.302975068 a.u. 8.2444 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.15236 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000034 + Magnetic Dipole 0.0000000070 + Total Oscillator Strength 0.0000000104 + + Occ. 8 a --- Virt. 9 a 0.05191 X + Occ. 8 a --- Virt. 13 a 0.99763 X + ---------------------------------------------------------------------------- + Root 6 singlet a 0.336133408 a.u. 9.1467 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.03504 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00000 XZ -1.13902 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0002751939 + Electric Quadrupole 0.0000002624 + Magnetic Dipole 0.0000071681 + Total Oscillator Strength 0.0002826245 + + Occ. 6 a --- Virt. 9 a -0.99632 X + Occ. 6 a --- Virt. 13 a 0.05087 X + ---------------------------------------------------------------------------- + Root 7 singlet a 0.352462340 a.u. 9.5910 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.77749 + Transition Moments XX -0.62927 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.26363 YZ 0.00000 ZZ 0.82638 + Dipole Oscillator Strength 0.1420397030 + Electric Quadrupole 0.0000001256 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1420398286 + + Occ. 4 a --- Virt. 10 a 0.05868 X + Occ. 5 a --- Virt. 12 a 0.05699 X + Occ. 5 a --- Virt. 16 a 0.07083 X + Occ. 6 a --- Virt. 20 a -0.07443 X + Occ. 7 a --- Virt. 9 a 0.94089 X + Occ. 7 a --- Virt. 9 a -0.09620 Y + Occ. 7 a --- Virt. 13 a 0.06047 X + Occ. 8 a --- Virt. 16 a 0.29132 X + Occ. 8 a --- Virt. 22 a -0.08258 X + ---------------------------------------------------------------------------- + Root 8 singlet a 0.365224514 a.u. 9.9383 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.60281 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000943 + Magnetic Dipole 0.0000012775 + Total Oscillator Strength 0.0000013717 + + Occ. 5 a --- Virt. 9 a -0.99603 X + Occ. 5 a --- Virt. 13 a 0.06221 X + ---------------------------------------------------------------------------- + Root 9 singlet a 0.390170803 a.u. 10.6171 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.64157 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.22963 ZZ 0.00000 + Dipole Oscillator Strength 0.1070675389 + Electric Quadrupole 0.0000004782 + Magnetic Dipole 0.0000037922 + Total Oscillator Strength 0.1070718094 + + Occ. 8 a --- Virt. 14 a -0.95975 X + Occ. 8 a --- Virt. 15 a -0.27046 X + ---------------------------------------------------------------------------- + Root 10 singlet a 0.395222501 a.u. 10.7546 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.53676 Y -0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.12264 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0759126666 + Electric Quadrupole 0.0000000049 + Magnetic Dipole 0.0000000007 + Total Oscillator Strength 0.0759126722 + + Occ. 7 a --- Virt. 10 a 0.99540 X + Occ. 7 a --- Virt. 11 a 0.07917 X + + Target root = 1 + Target symmetry = none + Ground state energy = -114.540458426652 + Excitation energy = 0.141939275367 + Excited state energy = -114.398519151284 + + stored tddft:energy -114.398519151284 + fn_civecs: + ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet + + + + open iostat 0 + + CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP-2. + + + NWChem TDDFT Gradient Module + ---------------------------- + + + ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet + + + + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + Calculated gradients of: + Number of Singlet roots 1 + Singlet roots 1 + + Start at time cpu: 20.9s wall: 20.9s + + nroot: 1 +TDDFT Energy Check( 1) = 0.14193927538326 + + +Iterative solution of linear equations + No. of variables 352 + No. of equations 1 + Maximum subspace 40 + Iterations 250 + Convergence 1.0D-05 + Start time 21.3 + + + iter nsub residual time + ---- ------ -------- --------- + 1 1 6.67D-01 21.4 + 2 2 2.05D-02 21.5 + 3 3 4.87D-03 21.6 + 4 4 5.33D-04 21.7 + 5 5 1.02D-04 21.8 + 6 6 8.51D-06 21.9 + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 -0.000000 + 1 0 1 0 0.000000 + 1 0 0 1 -0.976453 + + 2 2 0 0 -10.556004 + 2 1 1 0 -0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -7.437446 + 2 0 1 1 -0.000000 + 2 0 0 2 -9.003033 + + + No. of electrons (tr(P*S)): 0.1600000E+02 + + + COSMO-VEM solvation results + --------------------------- + Reference for the VEM model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; + Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + + excitation spectrum data: GS = initial state, ES = final state + iteration #4 + (1) GS equilibrium total free energy = -114.5502993484 + (2) GS polarization free energy = -0.0130834382 ( -0.3560 eV) + (3) GSRF ES total free energy = -114.3955932631 + (4) GSRF ES polarization free energy = -0.0053023064 ( -0.1443 eV) + (5) GSRF excitation energy (3) - (1) = 0.1547060853 ( 4.2098 eV) + (6) VEM ES total free energy = -114.4037157268 + (7) VEM ES polarization free energy = -0.0099466526 ( -0.2707 eV) + (8) fast polarization component of (7) = -0.0099466526 ( -0.2707 eV) + (9) 1/2 * delV * delQdyn term = -0.0046443462 ( -0.1264 eV) + (10) VEM vertical excitation energy (6) - (1) = 0.1465836216 ( 3.9887 eV) + + VEM vertical excitation energy converged + + TDDFT Gradient time cpu: 1.4s wall: 1.4s + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-311+G* 10 23 5s4p1d + C 6-311+G* 10 23 5s4p1d + H 6-311+G* 3 3 3s + + + in cosmo_initialize ... + calling solv_data for solv:methanol + + solvent parameters + solvname_short: methanol + solvname_long: methanol + dielec: 32.6130 + dielecinf: 1.7657 + nonaqueous SMD model solvent descriptors + dielec: 32.6130 + sola: 0.4300 + solb: 0.4700 + solc: 0.0000 + solg: 31.7700 + solh: 0.0000 + soln: 1.3288 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 32.61 + screen = (eps-1)/(eps ) = 0.96934 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 1.27426302 1.520 + 2 0.00000000 0.00000000 -0.99749753 1.850 + 3 0.00000000 1.77073561 -2.10456138 1.200 + 4 0.00000000 -1.77073561 -2.10456138 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 80, 0 ) 0 + 2 ( 84, 0 ) 0 + 3 ( 56, 0 ) 0 + 4 ( 56, 0 ) 0 + number of -cosmo- surface points = 276 + molecular surface = 53.589 angstrom**2 + molecular volume = 28.564 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.520 + 2 6.000 1.850 + 3 1.000 1.200 + 4 1.000 1.200 + ...... end of -cosmo- initialization ...... + + + nat: 4 + ixmem: 1008 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = 3.734 + SMD-CDS SASA (angstrom**2) = 74.096 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 4 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 52 + number of shells: 26 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 8.0 434 + C 0.70 49 8.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 188 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 22.3 + Time prior to 1st pass: 22.3 + + Grid_pts file = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 28145849 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 150 + Stack Space remaining (MW): 26.21 26213980 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -114.5421991194 -1.46D+02 8.35D-04 4.42D-04 22.3 + d= 0,ls=0.0,diis 2 -114.5424834101 -2.84D-04 2.72D-04 1.17D-03 22.4 + d= 0,ls=0.0,diis 3 -114.5424872842 -3.87D-06 5.21D-05 2.56D-05 22.4 + d= 0,ls=0.0,diis 4 -114.5424931580 -5.87D-06 2.43D-05 3.18D-06 22.5 + d= 0,ls=0.0,diis 5 -114.5424907839 2.37D-06 5.63D-06 3.66D-07 22.5 + d= 0,ls=0.0,diis 6 -114.5424929509 -2.17D-06 6.41D-07 1.78D-09 22.5 + d= 0,ls=0.0,diis 7 -114.5424928350 1.16D-07 7.89D-08 3.93D-11 22.6 + + + Total DFT energy = -114.542492834953 + One electron energy = -217.847135943012 + Coulomb energy = 86.514263479408 + Exchange-Corr. energy = -14.714626129378 + Nuclear repulsion energy = 31.351889783872 + + COSMO energy = 0.153115974158 + + Numeric. integr. density = 16.000000801996 + + Total iterative time = 0.3s + + + + COSMO-VEM solvation results + --------------------------- + Reference for the VEM model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; + Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + + emission spectrum data: ES = initial state, GS = final state + (1) VEM ES equilibrium total free energy = -114.4037157268 + (2) ES polarization free energy = -0.0099466526 ( -0.2707 eV) + (3) GS nonequilibrium total free energy = -114.5478551564 + (4) GS polarization free energy = -0.0097096525 ( -0.2642 eV) + (5) fast polarization component of (4) = -0.0053882480 ( -0.1466 eV) + (6) VEM vertical emission energy (1) - (3) = 0.1441394296 ( 3.9222 eV) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.915745D+01 + MO Center= 3.9D-19, 2.3D-15, 6.7D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.551756 1 O s 2 0.466324 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.028024D+01 + MO Center= -2.0D-17, -1.4D-13, -5.3D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.563591 2 C s 25 0.459636 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.082212D+00 + MO Center= 2.1D-16, 1.0D-11, 3.3D-01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.502163 1 O s 10 0.335669 1 O s + 29 0.256247 2 C s 2 -0.174167 1 O s + 9 -0.114129 1 O pz 32 0.109846 2 C pz + 1 -0.108504 1 O s 25 -0.098180 2 C s + 28 0.093643 2 C pz 33 0.092727 2 C s + + Vector 4 Occ=2.000000D+00 E=-6.407546D-01 + MO Center= 4.1D-16, -8.7D-10, -6.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.419985 2 C s 33 0.330995 2 C s + 10 -0.258318 1 O s 6 -0.242029 1 O s + 25 -0.146281 2 C s 32 -0.139455 2 C pz + 47 0.111004 3 H s 50 0.111004 4 H s + 48 0.104456 3 H s 51 0.104456 4 H s + + Vector 5 Occ=2.000000D+00 E=-5.047675D-01 + MO Center= 1.1D-17, -1.1D-10, -3.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.312186 2 C py 8 0.213834 1 O py + 27 0.199698 2 C py 35 0.176536 2 C py + 12 0.152887 1 O py 4 0.145073 1 O py + 48 0.129466 3 H s 51 -0.129466 4 H s + 47 0.116956 3 H s 50 -0.116956 4 H s + + Vector 6 Occ=2.000000D+00 E=-4.746644D-01 + MO Center= 8.3D-18, 4.4D-10, 4.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.342998 1 O pz 10 0.323838 1 O s + 32 -0.253339 2 C pz 5 0.243374 1 O pz + 13 0.215301 1 O pz 6 0.196866 1 O s + 28 -0.174423 2 C pz 36 -0.128826 2 C pz + 14 0.109356 1 O s 2 -0.067176 1 O s + + Vector 7 Occ=2.000000D+00 E=-4.209036D-01 + MO Center= -1.1D-15, 1.6D-12, 2.8D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.352773 1 O px 11 0.291844 1 O px + 30 0.247201 2 C px 3 0.239637 1 O px + 34 0.161702 2 C px 26 0.157508 2 C px + 43 0.068051 2 C dxz 20 -0.041513 1 O dxz + 15 0.031520 1 O px + + Vector 8 Occ=2.000000D+00 E=-2.846627D-01 + MO Center= 7.2D-17, 1.8D-10, 1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.381913 1 O py 12 0.369555 1 O py + 4 0.264801 1 O py 48 -0.177134 3 H s + 51 0.177134 4 H s 49 -0.147768 3 H s + 52 0.147768 4 H s 31 -0.125592 2 C py + 45 0.118236 2 C dyz 16 0.110972 1 O py + + Vector 9 Occ=0.000000D+00 E=-6.367647D-02 + MO Center= 8.8D-16, -6.4D-12, -3.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.562751 2 C px 11 -0.341741 1 O px + 30 0.337350 2 C px 15 -0.305597 1 O px + 38 0.294940 2 C px 7 -0.275295 1 O px + 26 0.217912 2 C px 3 -0.190688 1 O px + 43 -0.068747 2 C dxz + + Vector 10 Occ=0.000000D+00 E= 1.705884D-02 + MO Center= -3.1D-15, -1.8D-10, -5.7D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 2.286619 2 C s 14 -1.398229 1 O s + 36 0.409810 2 C pz 17 0.399511 1 O pz + 29 -0.204086 2 C s 49 -0.179965 3 H s + 52 -0.179965 4 H s 40 0.168087 2 C pz + 10 -0.131612 1 O s 32 0.093492 2 C pz + + Vector 11 Occ=0.000000D+00 E= 3.875525D-02 + MO Center= -1.3D-15, 2.5D-10, -7.7D-01, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.442327 2 C pz 14 -1.300689 1 O s + 33 0.766627 2 C s 37 0.530193 2 C s + 10 -0.250501 1 O s 17 0.215943 1 O pz + 36 0.201542 2 C pz 6 -0.134784 1 O s + 49 0.134830 3 H s 52 0.134830 4 H s + + Vector 12 Occ=0.000000D+00 E= 4.949685D-02 + MO Center= 2.0D-18, 8.1D-11, -6.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.501580 2 C py 49 -0.400631 3 H s + 52 0.400631 4 H s 16 -0.278891 1 O py + 31 -0.188953 2 C py 35 -0.154567 2 C py + 27 -0.090200 2 C py 48 0.087533 3 H s + 51 -0.087533 4 H s 12 0.058694 1 O py + + Vector 13 Occ=0.000000D+00 E= 6.559591D-02 + MO Center= 2.0D-15, -2.4D-13, -5.6D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.208557 2 C px 34 -0.443279 2 C px + 30 -0.177135 2 C px 26 -0.131822 2 C px + 11 0.084777 1 O px 15 -0.063413 1 O px + + Vector 14 Occ=0.000000D+00 E= 1.445138D-01 + MO Center= 3.1D-15, -2.6D-09, -1.4D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 2.235138 3 H s 52 2.235138 4 H s + 33 -1.926670 2 C s 37 -1.753683 2 C s + 36 0.883312 2 C pz 40 0.882568 2 C pz + 14 -0.541356 1 O s 48 0.241541 3 H s + 51 0.241541 4 H s 29 -0.154073 2 C s + + Vector 15 Occ=0.000000D+00 E= 1.671863D-01 + MO Center= 2.4D-15, 5.1D-11, 1.3D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.206887 1 O pz 33 1.290546 2 C s + 14 -1.123951 1 O s 49 0.662751 3 H s + 52 0.662751 4 H s 37 -0.328115 2 C s + 40 -0.304985 2 C pz 13 -0.277831 1 O pz + 36 0.260204 2 C pz 10 -0.082262 1 O s + + Vector 16 Occ=0.000000D+00 E= 1.871584D-01 + MO Center= 2.2D-17, 1.9D-09, -2.4D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.843949 3 H s 52 -1.843949 4 H s + 16 -0.906643 1 O py 35 -0.789413 2 C py + 12 0.494927 1 O py 39 -0.450361 2 C py + 31 -0.200012 2 C py 8 0.149403 1 O py + 4 0.131875 1 O py 27 -0.124609 2 C py + + Vector 17 Occ=0.000000D+00 E= 2.059066D-01 + MO Center= -6.6D-15, -1.0D-14, 5.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.938900 1 O px 38 -1.051263 2 C px + 11 -0.535028 1 O px 34 -0.209681 2 C px + 7 -0.145439 1 O px 3 -0.135047 1 O px + 30 0.091318 2 C px + + Vector 18 Occ=0.000000D+00 E= 2.263225D-01 + MO Center= 3.7D-17, 1.1D-09, -1.1D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -2.046011 2 C py 49 2.049717 3 H s + 52 -2.049717 4 H s 16 1.954041 1 O py + 35 -1.442438 2 C py 31 -0.197844 2 C py + 48 0.189068 3 H s 51 -0.189068 4 H s + 12 -0.179084 1 O py 27 -0.158536 2 C py + + Vector 19 Occ=0.000000D+00 E= 2.586122D-01 + MO Center= 2.6D-15, -7.7D-12, 5.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.495238 1 O s 37 -2.956820 2 C s + 40 -1.613473 2 C pz 10 -1.589612 1 O s + 33 -1.277356 2 C s 17 -0.725300 1 O pz + 6 -0.198782 1 O s 49 0.150981 3 H s + 52 0.150981 4 H s 36 0.137004 2 C pz + + Vector 20 Occ=0.000000D+00 E= 3.357153D-01 + MO Center= 1.8D-15, -1.2D-10, -8.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.181331 1 O s 33 -3.786936 2 C s + 36 -3.231929 2 C pz 37 -1.902838 2 C s + 17 -1.772189 1 O pz 10 1.397575 1 O s + 13 -1.076267 1 O pz 48 -0.337909 3 H s + 51 -0.337909 4 H s 29 -0.248953 2 C s + + Vector 21 Occ=0.000000D+00 E= 4.642577D-01 + MO Center= 1.2D-14, -7.4D-09, -9.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.012553 1 O s 33 -2.673109 2 C s + 49 -2.051814 3 H s 52 -2.051814 4 H s + 48 1.289714 3 H s 51 1.289714 4 H s + 17 -0.969396 1 O pz 40 -0.957962 2 C pz + 37 0.810228 2 C s 36 -0.717381 2 C pz + + Vector 22 Occ=0.000000D+00 E= 4.783437D-01 + MO Center= -1.8D-17, 6.6D-09, -4.1D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.814076 2 C py 48 -1.405271 3 H s + 51 1.405271 4 H s 49 1.037473 3 H s + 52 -1.037473 4 H s 39 -0.786631 2 C py + 12 -0.427930 1 O py 16 -0.152494 1 O py + 8 -0.133198 1 O py 31 0.109291 2 C py + + Vector 23 Occ=0.000000D+00 E= 5.120227D-01 + MO Center= -1.1D-14, -5.2D-13, -5.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.726068 2 C px 30 -0.910255 2 C px + 38 -0.648846 2 C px 26 -0.254269 2 C px + 11 -0.172209 1 O px 15 -0.166027 1 O px + 43 -0.055146 2 C dxz 7 0.053647 1 O px + 20 0.029426 1 O dxz + + Vector 24 Occ=0.000000D+00 E= 6.122539D-01 + MO Center= -2.6D-15, -3.7D-09, -8.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.502548 2 C s 49 -1.750010 3 H s + 52 -1.750011 4 H s 37 1.035937 2 C s + 32 0.987839 2 C pz 36 -0.984571 2 C pz + 29 -0.759686 2 C s 14 -0.735663 1 O s + 13 0.675015 1 O pz 10 -0.355519 1 O s + + Vector 25 Occ=0.000000D+00 E= 6.301154D-01 + MO Center= -2.9D-17, 4.6D-09, -6.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 3.264547 2 C py 49 -2.752371 3 H s + 52 2.752371 4 H s 39 1.049677 2 C py + 31 -1.033738 2 C py 16 -1.011005 1 O py + 12 -0.304027 1 O py 27 -0.268466 2 C py + 48 0.142589 3 H s 51 -0.142589 4 H s + + Vector 26 Occ=0.000000D+00 E= 7.595735D-01 + MO Center= -7.4D-16, 6.0D-11, 2.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 6.271497 2 C s 14 -4.254333 1 O s + 17 2.189859 1 O pz 36 1.931959 2 C pz + 29 -1.912243 2 C s 37 1.003535 2 C s + 10 -0.738474 1 O s 32 -0.557639 2 C pz + 44 -0.325188 2 C dyy 41 -0.284915 2 C dxx + + Vector 27 Occ=0.000000D+00 E= 9.968562D-01 + MO Center= 3.5D-16, 1.1D-12, 7.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.119992 2 C s 13 2.932558 1 O pz + 14 -2.924922 1 O s 10 -2.389966 1 O s + 36 2.088527 2 C pz 9 -0.671156 1 O pz + 37 0.629934 2 C s 32 0.409838 2 C pz + 46 0.389485 2 C dzz 6 0.269707 1 O s + + Vector 28 Occ=0.000000D+00 E= 1.042046D+00 + MO Center= -1.8D-16, 2.5D-12, 6.9D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.869048 1 O px 15 -1.200753 1 O px + 7 -0.855654 1 O px 38 0.494019 2 C px + 3 -0.262339 1 O px 30 -0.160434 2 C px + 34 -0.152809 2 C px 20 0.040196 1 O dxz + + Vector 29 Occ=0.000000D+00 E= 1.067781D+00 + MO Center= 4.2D-17, -1.0D-11, 7.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.991900 1 O py 16 -1.205913 1 O py + 8 -0.821484 1 O py 39 0.601164 2 C py + 35 -0.357300 2 C py 45 -0.308097 2 C dyz + 4 -0.242675 1 O py 48 0.209049 3 H s + 51 -0.209049 4 H s 31 -0.201345 2 C py + + Vector 30 Occ=0.000000D+00 E= 1.214690D+00 + MO Center= 5.2D-17, 1.9D-12, -5.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.715900 2 C dxy 19 0.127114 1 O dxy + + Vector 31 Occ=0.000000D+00 E= 1.328091D+00 + MO Center= 7.1D-16, 2.0D-10, 6.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.530441 1 O s 14 -3.140961 1 O s + 6 -1.604439 1 O s 37 1.347839 2 C s + 40 0.803076 2 C pz 36 -0.714870 2 C pz + 32 -0.461282 2 C pz 13 -0.447020 1 O pz + 33 -0.431693 2 C s 29 -0.392905 2 C s + + Vector 32 Occ=0.000000D+00 E= 1.356207D+00 + MO Center= -1.1D-15, -2.5D-12, -3.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.776898 2 C dxz 11 -0.544947 1 O px + 34 0.300468 2 C px 20 -0.244249 1 O dxz + 15 0.196427 1 O px 38 -0.129618 2 C px + 7 -0.062083 1 O px 3 -0.054688 1 O px + 30 -0.037857 2 C px + + Vector 33 Occ=0.000000D+00 E= 1.487174D+00 + MO Center= -5.5D-16, -2.7D-09, -6.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.032226 2 C s 48 -1.256545 3 H s + 51 -1.256545 4 H s 44 0.969125 2 C dyy + 10 -0.953786 1 O s 41 -0.936465 2 C dxx + 49 0.557554 3 H s 52 0.557554 4 H s + 14 -0.511389 1 O s 13 0.507681 1 O pz + + Vector 34 Occ=0.000000D+00 E= 1.530911D+00 + MO Center= 4.9D-17, 7.4D-10, -5.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.901576 2 C dyz 48 1.483272 3 H s + 51 -1.483272 4 H s 35 -1.012858 2 C py + 49 -0.680903 3 H s 52 0.680903 4 H s + 39 0.331296 2 C py 31 -0.243007 2 C py + 47 -0.232109 3 H s 50 0.232109 4 H s + + Vector 35 Occ=0.000000D+00 E= 1.902244D+00 + MO Center= 1.3D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.712094 2 C s 14 -1.887648 1 O s + 36 1.641805 2 C pz 46 1.206471 2 C dzz + 10 -1.057105 1 O s 17 0.816558 1 O pz + 41 -0.779456 2 C dxx 44 -0.683723 2 C dyy + 9 0.618902 1 O pz 37 0.538910 2 C s + + Vector 36 Occ=0.000000D+00 E= 2.306167D+00 + MO Center= -4.6D-17, 2.6D-08, -1.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.613743 3 H s 51 1.613743 4 H s + 49 -1.525979 3 H s 52 -1.525979 4 H s + 47 -0.976292 3 H s 50 -0.976292 4 H s + 37 0.795984 2 C s 32 0.780407 2 C pz + 14 0.489575 1 O s 28 -0.484036 2 C pz + + Vector 37 Occ=0.000000D+00 E= 2.349377D+00 + MO Center= 2.3D-19, -2.5D-08, -7.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.481627 3 H s 52 -1.481627 4 H s + 48 -1.321552 3 H s 51 1.321552 4 H s + 31 0.999977 2 C py 47 0.835831 3 H s + 50 -0.835831 4 H s 27 -0.725803 2 C py + 35 -0.674584 2 C py 39 -0.603149 2 C py + + Vector 38 Occ=0.000000D+00 E= 2.595457D+00 + MO Center= 2.4D-16, 9.9D-13, -4.7D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.467116 2 C px 26 -1.263973 2 C px + 34 -0.883235 2 C px 20 -0.431401 1 O dxz + 43 -0.237421 2 C dxz 38 0.217798 2 C px + 15 0.110130 1 O px 11 0.060861 1 O px + 7 -0.039745 1 O px 3 -0.025671 1 O px + + Vector 39 Occ=0.000000D+00 E= 2.819312D+00 + MO Center= 1.3D-16, 1.6D-12, 6.5D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.734555 1 O dxy 42 -0.283770 2 C dxy + + Vector 40 Occ=0.000000D+00 E= 2.823703D+00 + MO Center= -9.4D-17, -2.8D-11, 4.8D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.278824 2 C s 21 -0.829364 1 O dyy + 18 0.799365 1 O dxx 41 -0.612712 2 C dxx + 14 -0.493838 1 O s 29 0.436293 2 C s + 32 0.393922 2 C pz 28 -0.290301 2 C pz + 46 -0.285105 2 C dzz 44 -0.279197 2 C dyy + + Vector 41 Occ=0.000000D+00 E= 3.020366D+00 + MO Center= -1.5D-16, 3.1D-09, -5.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.254891 2 C s 44 -1.569934 2 C dyy + 14 -1.539812 1 O s 29 1.436179 2 C s + 46 -1.337642 2 C dzz 41 -1.228868 2 C dxx + 17 0.666618 1 O pz 47 0.527984 3 H s + 50 0.527984 4 H s 25 -0.515489 2 C s + + Vector 42 Occ=0.000000D+00 E= 3.078529D+00 + MO Center= -4.7D-18, -2.3D-09, -7.0D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.581601 2 C py 35 -1.360521 2 C py + 27 -1.151368 2 C py 47 -0.765754 3 H s + 50 0.765754 4 H s 48 0.629884 3 H s + 51 -0.629884 4 H s 45 -0.563873 2 C dyz + 16 0.320801 1 O py 49 0.322311 3 H s + + Vector 43 Occ=0.000000D+00 E= 3.238970D+00 + MO Center= -5.6D-17, -3.8D-10, -5.4D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.859096 2 C pz 33 -1.739672 2 C s + 14 1.534596 1 O s 46 1.431608 2 C dzz + 28 -1.124933 2 C pz 36 -0.881620 2 C pz + 29 -0.822400 2 C s 41 0.712043 2 C dxx + 9 0.684212 1 O pz 17 -0.613314 1 O pz + + Vector 44 Occ=0.000000D+00 E= 3.308076D+00 + MO Center= 4.5D-17, 1.9D-12, 4.9D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.828295 1 O dxz 43 0.944326 2 C dxz + 30 0.730952 2 C px 11 -0.418770 1 O px + 26 -0.409676 2 C px 15 0.171113 1 O px + 34 -0.169800 2 C px + + Vector 45 Occ=0.000000D+00 E= 3.363273D+00 + MO Center= 2.8D-17, 4.7D-10, 4.0D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.823623 1 O dyz 45 1.183515 2 C dyz + 31 0.485613 2 C py 12 -0.449062 1 O py + 49 0.343065 3 H s 52 -0.343065 4 H s + 47 0.330657 3 H s 50 -0.330657 4 H s + 48 -0.324830 3 H s 51 0.324830 4 H s + + Vector 46 Occ=0.000000D+00 E= 3.767997D+00 + MO Center= -3.3D-17, 1.5D-10, 6.0D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.609807 1 O s 32 -2.024043 2 C pz + 13 -1.817280 1 O pz 46 -1.363776 2 C dzz + 33 -1.243290 2 C s 23 1.207325 1 O dzz + 21 -0.634592 1 O dyy 18 -0.585327 1 O dxx + 29 -0.572420 2 C s 28 0.449474 2 C pz + + Vector 47 Occ=0.000000D+00 E= 4.951537D+00 + MO Center= -1.5D-16, -8.3D-13, 6.6D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.558638 1 O px 3 -1.278711 1 O px + 11 -0.922072 1 O px 15 0.442917 1 O px + 38 -0.194861 2 C px 43 -0.147214 2 C dxz + 34 0.117500 2 C px 30 -0.061155 2 C px + 20 -0.046728 1 O dxz 26 0.036108 2 C px + + Vector 48 Occ=0.000000D+00 E= 5.000672D+00 + MO Center= -1.9D-17, -1.1D-11, 6.5D-01, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.583432 1 O py 4 -1.278928 1 O py + 12 -0.973159 1 O py 16 0.392253 1 O py + 35 0.343051 2 C py 45 -0.292209 2 C dyz + 39 -0.180321 2 C py 48 -0.139046 3 H s + 51 0.139046 4 H s 22 -0.068598 1 O dyz + + Vector 49 Occ=0.000000D+00 E= 5.546580D+00 + MO Center= -1.4D-16, -2.1D-11, 7.5D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.984771 1 O pz 10 -1.953283 1 O s + 14 1.431032 1 O s 32 1.227673 2 C pz + 5 -1.187223 1 O pz 46 0.969217 2 C dzz + 6 -0.953028 1 O s 21 0.757399 1 O dyy + 18 0.741497 1 O dxx 37 -0.534616 2 C s + + Vector 50 Occ=0.000000D+00 E= 6.382782D+00 + MO Center= -5.2D-17, 4.5D-11, 4.2D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.228248 1 O s 23 -1.899018 1 O dzz + 18 -1.387048 1 O dxx 21 -1.374795 1 O dyy + 9 1.146882 1 O pz 10 1.006050 1 O s + 32 0.993230 2 C pz 46 0.853658 2 C dzz + 2 -0.639445 1 O s 14 -0.587771 1 O s + + Vector 51 Occ=0.000000D+00 E= 2.638133D+01 + MO Center= -2.0D-18, 4.7D-13, -5.2D-01, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.572840 2 C s 24 -2.112686 2 C s + 33 -1.152054 2 C s 29 -1.087293 2 C s + 46 0.668535 2 C dzz 44 0.664980 2 C dyy + 41 0.646931 2 C dxx 14 0.608573 1 O s + 17 -0.262211 1 O pz 37 -0.176991 2 C s + + Vector 52 Occ=0.000000D+00 E= 5.529768D+01 + MO Center= -5.3D-19, 1.2D-13, 6.7D-01, r^2= 7.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.716924 1 O s 1 -2.322195 1 O s + 6 -1.092207 1 O s 23 0.614106 1 O dzz + 18 0.568352 1 O dxx 21 0.567132 1 O dyy + 10 -0.467875 1 O s 14 0.277273 1 O s + 37 -0.125636 2 C s 32 -0.105661 2 C pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13894085 + + moments of inertia (a.u.) + ------------------ + 52.580104018329 0.000000000000 0.000000000000 + 0.000000000000 46.260024154175 0.000000000000 + 0.000000000000 0.000000000000 6.320079864154 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -1.280132 -0.640064 -0.640064 -0.000004 + + 2 2 0 0 -8.752528 -4.376264 -4.376264 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.511772 -7.391391 -7.391391 6.271009 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -9.134773 -18.476554 -18.476554 27.818335 + + + Task times cpu: 21.7s wall: 21.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 115, address 0xb7dcdb8: + type of elements: double precision + number of elements: 33554432 + address of client space: 0xb7dce40 + index for client space: 8881417 + total number of bytes: 268435600 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 25 105 + current total bytes 268435600 0 + maximum total bytes 268669160 44186792 + maximum total K-bytes 268670 44187 + maximum total M-bytes 269 45 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 22.9s wall: 22.9s