From d4769f0e12dec5fc1670cedc89bbb70bc30dcb20 Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Tue, 21 May 2013 00:19:06 +0000 Subject: [PATCH] HvD: Merged changes from the nwchem-6.3 release back into the trunk. --- QA/tests/5h2o_core/5h2o_core.out | 1311 +- QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw | 38 + .../ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.out | 1144 + QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw | 38 + .../ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.out | 1144 + QA/tests/ch3f_notrans_bq/bq_charges | 68 + QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw | 38 + QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.out | 1179 + QA/tests/ch3f_trans_bq/bq_charges | 68 + QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw | 38 + QA/tests/ch3f_trans_bq/ch3f_trans_bq.out | 1179 + .../ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out | 1196 +- QA/tests/co_core/co_core.out | 4113 +- QA/tests/cosmo_h2cco2/cosmo_h2cco2.out | 561 +- QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out | 601 +- .../cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out | 648 +- QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out | 23599 +++---- QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out | 245 +- QA/tests/cosmo_h3co/cosmo_h3co.out | 2367 +- QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out | 3993 +- .../h2o2-prop-notrans/h2o2-prop-notrans.nw | 21 +- .../h2o2-prop-notrans/h2o2-prop-notrans.out | 52626 +++++++++++++++- QA/tests/sif_sodft/sif_sodft.out | 407 +- contrib/distro-tools/build_nwchem | 56 +- contrib/validate/validate | 30 +- src/config/makefile.h | 6 +- .../input/rt_tddft_input_put_defaults.F | 5 - src/nwxc/nwxc_block.F | 4 +- src/property/hnd_efgmap.F | 86 +- src/property/hnd_efgmap_z4.F | 104 +- src/tools/GNUmakefile | 1 - src/tools/get-tools | 1 - src/util/ga_lkain_2cpl3_ext.F | 24 +- src/vib/vib_wrtfreq.F | 6 +- 34 files changed, 72877 insertions(+), 24068 deletions(-) create mode 100644 QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw create mode 100644 QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.out create mode 100644 QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw create mode 100644 QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.out create mode 100644 QA/tests/ch3f_notrans_bq/bq_charges create mode 100644 QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw create mode 100644 QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.out create mode 100644 QA/tests/ch3f_trans_bq/bq_charges create mode 100644 QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw create mode 100644 QA/tests/ch3f_trans_bq/ch3f_trans_bq.out diff --git a/QA/tests/5h2o_core/5h2o_core.out b/QA/tests/5h2o_core/5h2o_core.out index 24c3d09de7..ceb323d517 100644 --- a/QA/tests/5h2o_core/5h2o_core.out +++ b/QA/tests/5h2o_core/5h2o_core.out @@ -1,5 +1,5 @@ argument 1 = 5h2o_core.nw - + ============================== echo of input deck ============================== @@ -48,26 +48,26 @@ task tddft - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2012 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 -------------- @@ -83,19 +83,21 @@ task tddft Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Sun Aug 7 16:53:30 2011 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Wed Mar 20 15:00:43 2013 - compiled = Sun_Aug_07_16:24:59_2011 - source = /home/niri/nwchem/nwchem-trunk - nwchem branch = Development - input = 5h2o_core.nw - prefix = 5h2o_core. - data base = ./5h2o_core.db - status = startup - nproc = 4 - time left = -1s + compiled = Wed_Mar_20_14:59:45_2013 + source = /home/niri/nwchem/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 + input = 5h2o_core.nw + prefix = 5h2o_core. + data base = ./5h2o_core.db + status = startup + nproc = 4 + time left = -1s @@ -112,34 +114,34 @@ task tddft 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 ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 - cluster 3: 7 8 9 - cluster 4: 10 11 12 - cluster 5: 13 14 15 + cluster 1: 1 2 3 + cluster 2: 4 5 6 + cluster 3: 7 8 9 + cluster 4: 10 11 12 + cluster 5: 13 14 15 Connecting clusters 1 2 via atoms 2 4 r = 1.73 Connecting clusters 1 3 via atoms 2 7 r = 3.67 Connecting clusters 1 4 via atoms 1 11 r = 3.67 @@ -151,13 +153,13 @@ task tddft Connecting clusters 3 5 via atoms 8 13 r = 3.70 Connecting clusters 4 5 via atoms 11 13 r = 1.73 autoz: regenerating connections with new bonds - - + + 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 2.28901484 0.22578390 0.17502996 @@ -175,13 +177,13 @@ task tddft 13 O 8.0000 0.49842584 2.24994490 -0.06368804 14 H 1.0000 1.17826884 1.54735890 0.04462696 15 H 1.0000 0.77319284 2.74292390 -0.84142604 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 203.5601427232 @@ -190,14 +192,14 @@ task tddft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 11 3.66568 @@ -383,8 +385,8 @@ task tddft 181 Torsion 10 11 14 13 179.82628 182 Torsion 10 11 15 13 -170.53197 183 Torsion 1 14 15 13 172.57681 - - + + XYZ format geometry ------------------- 15 @@ -404,7 +406,7 @@ task tddft O 0.49842584 2.24994490 -0.06368804 H 1.17826884 1.54735890 0.04462696 H 0.77319284 2.74292390 -0.84142604 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -443,7 +445,7 @@ task tddft library name resolved from: environment - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -457,19 +459,19 @@ task tddft 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -477,9 +479,9 @@ task tddft 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -490,13 +492,13 @@ task tddft H 6-31g 2 2 2s - + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -514,14 +516,14 @@ task tddft Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.500 Slater Exchange Functional 0.500 local Perdew 1991 LDA Correlation Functional 0.500 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -534,7 +536,7 @@ task tddft Grid pruning is: on Number of quadrature shells: 695 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -549,7 +551,7 @@ task tddft dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -558,12 +560,12 @@ task tddft XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -378.75408655 - + Non-variational initial energy ------------------------------ @@ -572,13 +574,13 @@ task tddft 2-e energy = 340.671550 HOMO = -0.462729 LUMO = 0.080150 - - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 Integral file = ./5h2o_core.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 20 Max. records in file = 40231 + Max. records in memory = 20 Max. records in file = 6123 No. of bits per label = 8 No. of bits per value = 64 @@ -590,7 +592,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./5h2o_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 214556 + Max. records in memory = 28 Max. recs in file = 32657 Memory utilization after 1st SCF pass: @@ -599,327 +601,329 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -379.4826929677 -5.83D+02 1.57D-02 1.35D+00 0.8 - d= 0,ls=0.0,diis 2 -379.5367446960 -5.41D-02 6.78D-03 8.59D-01 1.0 - d= 0,ls=0.0,diis 3 -379.6114936389 -7.47D-02 8.10D-04 1.19D-02 1.1 - d= 0,ls=0.0,diis 4 -379.6125816670 -1.09D-03 6.78D-05 1.19D-05 1.3 - d= 0,ls=0.0,diis 5 -379.6125844240 -2.76D-06 1.81D-05 2.82D-06 1.5 - d= 0,ls=0.0,diis 6 -379.6125846900 -2.66D-07 7.51D-06 5.79D-07 1.6 + d= 0,ls=0.0,diis 1 -379.4826929677 -5.83D+02 1.57D-02 1.35D+00 1.6 + d= 0,ls=0.0,diis 2 -379.5367445439 -5.41D-02 6.78D-03 8.59D-01 2.0 + d= 0,ls=0.0,diis 3 -379.6114935303 -7.47D-02 8.10D-04 1.19D-02 2.4 + d= 0,ls=0.0,diis 4 -379.6125815550 -1.09D-03 6.78D-05 1.19D-05 2.9 + d= 0,ls=0.0,diis 5 -379.6125844242 -2.87D-06 1.82D-05 2.82D-06 3.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -379.6125846900 -2.66D-07 7.50D-06 5.80D-07 3.9 + d= 0,ls=0.0,diis 7 -379.6125847529 -6.29D-08 1.27D-06 4.38D-09 4.4 - Total DFT energy = -379.612584689971 - One electron energy = -930.589597610104 - Coulomb energy = 391.741176558581 - Exchange-Corr. energy = -44.324306361688 + Total DFT energy = -379.612584752895 + One electron energy = -930.589732771852 + Coulomb energy = 391.741321118241 + Exchange-Corr. energy = -44.324315822523 Nuclear repulsion energy = 203.560142723240 - Numeric. integr. density = 49.999990473576 + Numeric. integr. density = 49.999990473970 + + Total iterative time = 4.0s - Total iterative time = 1.4s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 5 Occ=2.000000D+00 E=-1.956575D+01 - MO Center= -2.0D+00, 1.2D+00, -7.8D-02, r^2= 2.2D-02 + + Vector 5 Occ=2.000000D+00 E=-1.956573D+01 + MO Center= -2.0D+00, 1.2D+00, -7.8D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.994697 10 O s - - Vector 6 Occ=2.000000D+00 E=-1.136896D+00 + 40 0.994718 10 O s + + Vector 6 Occ=2.000000D+00 E=-1.136889D+00 MO Center= -8.1D-02, -1.4D-01, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.236189 7 O s 28 -0.223918 7 O s - 19 -0.217471 4 O s 6 -0.207185 1 O s - 15 -0.206305 4 O s 45 -0.205101 10 O s - 58 -0.203226 13 O s 2 -0.196561 1 O s - 41 -0.194132 10 O s 54 -0.192783 13 O s - - Vector 7 Occ=2.000000D+00 E=-1.127633D+00 - MO Center= -1.3D-02, 4.2D-02, 5.8D-02, r^2= 5.9D+00 + 32 0.236158 7 O s 28 0.223886 7 O s + 19 0.217531 4 O s 6 0.207106 1 O s + 15 0.206363 4 O s 45 0.205091 10 O s + 58 0.203286 13 O s 2 0.196485 1 O s + 41 0.194123 10 O s 54 0.192839 13 O s + + Vector 7 Occ=2.000000D+00 E=-1.127626D+00 + MO Center= -1.4D-02, 4.4D-02, 5.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.310917 7 O s 28 -0.289875 7 O s - 58 0.283208 13 O s 54 0.267243 13 O s - 6 0.217375 1 O s 2 0.199309 1 O s - - Vector 8 Occ=2.000000D+00 E=-1.126686D+00 - MO Center= -9.5D-03, 2.5D-02, -2.1D-02, r^2= 5.9D+00 + 32 0.310585 7 O s 28 0.289534 7 O s + 58 -0.283931 13 O s 54 -0.267894 13 O s + 6 -0.216261 1 O s 2 -0.198245 1 O s + + Vector 8 Occ=2.000000D+00 E=-1.126679D+00 + MO Center= -8.8D-03, 2.3D-02, -2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.305448 10 O s 41 0.286781 10 O s - 19 -0.270288 4 O s 15 -0.249772 4 O s - 6 -0.224914 1 O s 2 -0.214523 1 O s - - Vector 9 Occ=2.000000D+00 E=-1.111230D+00 - MO Center= -8.9D-01, -4.9D-01, 2.1D-03, r^2= 5.0D+00 + 45 0.305469 10 O s 41 0.286767 10 O s + 19 -0.269806 4 O s 15 -0.249299 4 O s + 6 -0.225857 1 O s 2 -0.215385 1 O s + + Vector 9 Occ=2.000000D+00 E=-1.111223D+00 + MO Center= -9.0D-01, -4.9D-01, 2.3D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.289797 7 O s 45 -0.273317 10 O s - 28 0.271610 7 O s 41 -0.259548 10 O s - 19 -0.256537 4 O s 15 -0.237689 4 O s - - Vector 10 Occ=2.000000D+00 E=-1.110170D+00 - MO Center= 9.9D-01, 5.7D-01, 1.4D-03, r^2= 4.7D+00 + 32 0.289846 7 O s 45 -0.273421 10 O s + 28 0.271650 7 O s 41 -0.259643 10 O s + 19 -0.256374 4 O s 15 -0.237536 4 O s + + Vector 10 Occ=2.000000D+00 E=-1.110163D+00 + MO Center= 9.9D-01, 5.7D-01, 1.6D-03, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.303885 1 O s 58 -0.292762 13 O s - 2 0.286380 1 O s 54 -0.272700 13 O s - 19 -0.199895 4 O s 15 -0.191557 4 O s - 45 0.173761 10 O s 41 0.158927 10 O s - - Vector 11 Occ=2.000000D+00 E=-5.936209D-01 - MO Center= -8.6D-01, -9.3D-02, 6.2D-02, r^2= 5.5D+00 + 6 0.304050 1 O s 58 -0.292637 13 O s + 2 0.286529 1 O s 54 -0.272580 13 O s + 19 -0.199903 4 O s 15 -0.191565 4 O s + 45 0.173667 10 O s 41 0.158839 10 O s + + Vector 11 Occ=2.000000D+00 E=-5.936146D-01 + MO Center= -8.6D-01, -9.2D-02, 6.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -0.242519 7 O py 42 -0.241826 10 O px - 31 0.166152 7 O pz 38 0.161474 9 H s - 51 0.152191 12 H s - - Vector 12 Occ=2.000000D+00 E=-5.892532D-01 + 30 0.242433 7 O py 42 0.241818 10 O px + 31 -0.166118 7 O pz 38 -0.161443 9 H s + 51 -0.152181 12 H s + + Vector 12 Occ=2.000000D+00 E=-5.892447D-01 MO Center= 6.9D-01, -1.1D-01, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.241782 1 O px 5 0.214604 1 O pz - 30 0.196978 7 O py 12 0.182320 3 H s - 10 -0.151506 2 H s - - Vector 13 Occ=2.000000D+00 E=-5.870927D-01 - MO Center= 3.3D-01, -2.6D-01, -1.8D-01, r^2= 5.9D+00 + 3 0.241617 1 O px 5 0.214437 1 O pz + 30 0.197059 7 O py 12 0.182192 3 H s + 10 -0.151367 2 H s + + Vector 13 Occ=2.000000D+00 E=-5.870910D-01 + MO Center= 3.4D-01, -2.6D-01, -1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.240016 4 O px 56 -0.239699 13 O py - 18 -0.208738 4 O pz 57 0.176972 13 O pz - 25 0.176138 6 H s 23 -0.167102 5 H s - 64 -0.157282 15 H s 17 -0.154431 4 O py - - Vector 14 Occ=2.000000D+00 E=-5.839619D-01 - MO Center= 5.8D-01, -4.4D-01, 1.7D-02, r^2= 5.5D+00 + 16 0.240059 4 O px 56 -0.239764 13 O py + 18 -0.208754 4 O pz 25 0.176148 6 H s + 57 0.177019 13 O pz 23 -0.167126 5 H s + 64 -0.157316 15 H s 17 -0.154423 4 O py + + Vector 14 Occ=2.000000D+00 E=-5.839546D-01 + MO Center= 5.8D-01, -4.4D-01, 1.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.235623 4 O px 30 0.199454 7 O py - 4 -0.178758 1 O py 5 -0.168796 1 O pz - 3 -0.160766 1 O px - - Vector 15 Occ=2.000000D+00 E=-5.827381D-01 + 16 0.235492 4 O px 30 0.199344 7 O py + 4 -0.178929 1 O py 5 -0.168995 1 O pz + 3 -0.160981 1 O px + + Vector 15 Occ=2.000000D+00 E=-5.827311D-01 MO Center= -7.4D-01, 9.1D-01, 2.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.313308 10 O px 30 -0.183193 7 O py - 56 0.179605 13 O py 49 0.172935 11 H s - 46 0.169210 10 O px 55 -0.161064 13 O px - - Vector 16 Occ=2.000000D+00 E=-4.709482D-01 + 42 0.313385 10 O px 30 -0.183355 7 O py + 56 0.179383 13 O py 49 0.172987 11 H s + 46 0.169254 10 O px 55 -0.161023 13 O px + + Vector 16 Occ=2.000000D+00 E=-4.709426D-01 MO Center= 9.9D-01, -3.3D-01, 4.9D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.212532 1 O s 5 -0.207506 1 O pz - 4 0.206804 1 O py 18 -0.189045 4 O pz - 19 -0.179673 4 O s 16 -0.179108 4 O px - 58 -0.167488 13 O s 57 -0.165286 13 O pz - 17 -0.150252 4 O py - - Vector 17 Occ=2.000000D+00 E=-4.675946D-01 + 6 0.212517 1 O s 4 0.206761 1 O py + 5 -0.207489 1 O pz 18 -0.189066 4 O pz + 16 -0.179136 4 O px 19 -0.179689 4 O s + 58 -0.167488 13 O s 57 -0.165288 13 O pz + 17 -0.150255 4 O py + + Vector 17 Occ=2.000000D+00 E=-4.675893D-01 MO Center= -9.4D-01, 3.1D-01, -2.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.281226 10 O py 55 -0.227836 13 O px - 31 -0.208233 7 O pz 45 -0.205542 10 O s - 32 0.202103 7 O s 47 0.195653 10 O py - 29 0.181752 7 O px 59 -0.166745 13 O px - - Vector 18 Occ=2.000000D+00 E=-4.245839D-01 - MO Center= -1.1D-01, -4.6D-02, -4.4D-03, r^2= 6.0D+00 + 43 0.281212 10 O py 55 -0.227868 13 O px + 31 -0.208217 7 O pz 45 -0.205543 10 O s + 32 0.202089 7 O s 47 0.195643 10 O py + 29 0.181741 7 O px 59 -0.166768 13 O px + + Vector 18 Occ=2.000000D+00 E=-4.245754D-01 + MO Center= -1.1D-01, -4.6D-02, -4.3D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 0.234618 13 O px 4 -0.228270 1 O py - 30 -0.227893 7 O py 5 0.191751 1 O pz - 31 -0.189308 7 O pz 59 0.180251 13 O px - 6 -0.175905 1 O s 29 0.173762 7 O px - 34 -0.173467 7 O py 44 -0.166977 10 O pz - - Vector 19 Occ=2.000000D+00 E=-4.226809D-01 - MO Center= -5.9D-02, -2.0D-02, -4.3D-02, r^2= 6.0D+00 + 55 -0.234804 13 O px 4 0.228040 1 O py + 30 0.227863 7 O py 5 -0.191772 1 O pz + 31 0.189489 7 O pz 59 -0.180380 13 O px + 6 0.175924 1 O s 29 -0.173757 7 O px + 34 0.173446 7 O py 8 0.166724 1 O py + + Vector 19 Occ=2.000000D+00 E=-4.226776D-01 + MO Center= -5.9D-02, -1.9D-02, -4.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.284603 10 O py 16 0.256253 4 O px - 47 0.212216 10 O py 18 0.200632 4 O pz - 20 0.192717 4 O px 57 -0.187992 13 O pz - 4 0.182654 1 O py 19 0.165903 4 O s - 58 -0.164559 13 O s 55 0.151330 13 O px - - Vector 20 Occ=2.000000D+00 E=-3.947220D-01 + 43 0.284761 10 O py 16 0.256101 4 O px + 47 0.212321 10 O py 18 0.200695 4 O pz + 20 0.192595 4 O px 57 -0.187949 13 O pz + 4 0.182957 1 O py 19 0.165949 4 O s + 58 -0.164495 13 O s 55 0.151009 13 O px + + Vector 20 Occ=2.000000D+00 E=-3.947165D-01 MO Center= 8.7D-02, 6.3D-02, -2.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.201173 1 O py 31 0.188693 7 O pz - 16 -0.183098 4 O px 18 -0.183038 4 O pz - 55 0.178140 13 O px 5 0.177589 1 O pz - 30 0.177046 7 O py 57 -0.171732 13 O pz - 44 0.170258 10 O pz 8 -0.151074 1 O py - - Vector 21 Occ=2.000000D+00 E=-3.671082D-01 + 4 0.201198 1 O py 31 -0.188682 7 O pz + 16 0.183094 4 O px 18 0.183051 4 O pz + 5 -0.177578 1 O pz 55 -0.178120 13 O px + 30 -0.177048 7 O py 57 0.171736 13 O pz + 44 -0.170257 10 O pz 8 0.151094 1 O py + + Vector 21 Occ=2.000000D+00 E=-3.671000D-01 MO Center= -1.3D+00, -3.7D-01, 2.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.398777 7 O px 33 -0.322344 7 O px - 44 -0.292677 10 O pz 48 -0.242435 10 O pz - 31 -0.207515 7 O pz 43 0.171843 10 O py - 35 -0.171519 7 O pz 16 -0.163612 4 O px - - Vector 22 Occ=2.000000D+00 E=-3.634025D-01 - MO Center= 1.3D+00, -8.3D-01, -2.3D-02, r^2= 3.5D+00 + 29 0.398733 7 O px 33 0.322310 7 O px + 44 0.292695 10 O pz 48 0.242455 10 O pz + 31 0.207502 7 O pz 35 0.171510 7 O pz + 43 -0.171800 10 O py 16 0.163571 4 O px + + Vector 22 Occ=2.000000D+00 E=-3.633978D-01 + MO Center= 1.3D+00, -8.5D-01, -2.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.399059 4 O py 21 -0.331009 4 O py - 18 0.242603 4 O pz 4 -0.240768 1 O py - 3 0.229730 1 O px 7 0.192707 1 O px - 22 0.191113 4 O pz 8 -0.184727 1 O py - 5 -0.176078 1 O pz 56 -0.173302 13 O py - - Vector 23 Occ=2.000000D+00 E=-3.629603D-01 - MO Center= 1.1D+00, 4.6D-01, 2.9D-02, r^2= 4.5D+00 + 17 0.402606 4 O py 21 0.333810 4 O py + 18 -0.244780 4 O pz 4 0.239528 1 O py + 3 -0.224270 1 O px 22 -0.192989 4 O pz + 7 -0.188266 1 O px 8 0.183709 1 O py + 56 0.174642 13 O py 5 0.172200 1 O pz + + Vector 23 Occ=2.000000D+00 E=-3.629523D-01 + MO Center= 1.1D+00, 4.8D-01, 3.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.339697 1 O px 7 0.278273 1 O px - 55 0.255031 13 O px 5 -0.243811 1 O pz - 17 0.206722 4 O py 59 0.200694 13 O px - 9 -0.198087 1 O pz 57 0.186240 13 O pz - 21 0.163441 4 O py 43 0.156337 10 O py - - Vector 24 Occ=2.000000D+00 E=-3.619750D-01 - MO Center= 7.4D-01, 7.9D-01, -4.5D-02, r^2= 4.8D+00 + 3 0.342154 1 O px 7 0.280408 1 O px + 55 0.256464 13 O px 5 -0.245829 1 O pz + 59 0.201798 13 O px 9 -0.199588 1 O pz + 17 0.199815 4 O py 57 0.185649 13 O pz + 21 0.157746 4 O py 43 0.156798 10 O py + + Vector 24 Occ=2.000000D+00 E=-3.619726D-01 + MO Center= 7.5D-01, 7.9D-01, -4.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 -0.310983 13 O py 57 -0.274331 13 O pz - 17 0.259630 4 O py 60 -0.248665 13 O py - 61 -0.228044 13 O pz 3 0.223785 1 O px - 55 -0.219471 13 O px 21 0.206257 4 O py - 59 -0.176668 13 O px 7 0.170257 1 O px - - Vector 25 Occ=2.000000D+00 E=-3.591877D-01 + 56 0.310748 13 O py 57 0.273781 13 O pz + 17 -0.259607 4 O py 60 0.248414 13 O py + 61 0.227644 13 O pz 3 -0.225653 1 O px + 55 0.218358 13 O px 21 -0.206203 4 O py + 59 0.175797 13 O px 7 -0.171803 1 O px + + Vector 25 Occ=2.000000D+00 E=-3.591789D-01 MO Center= -1.8D+00, -5.7D-02, -4.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.385311 10 O pz 48 0.308590 10 O pz - 29 -0.276510 7 O px 31 -0.260337 7 O pz - 43 -0.240922 10 O py 33 -0.223639 7 O px - 35 -0.208720 7 O pz 47 -0.194971 10 O py - 30 -0.171298 7 O py - - Vector 26 Occ=0.000000D+00 E= 1.137508D-01 + 44 0.385314 10 O pz 48 0.308596 10 O pz + 29 -0.276543 7 O px 31 -0.260361 7 O pz + 43 -0.240905 10 O py 33 -0.223669 7 O px + 35 -0.208739 7 O pz 47 -0.194960 10 O py + 30 -0.171296 7 O py + + Vector 26 Occ=0.000000D+00 E= 1.137531D-01 MO Center= -2.8D-01, -2.4D-02, 1.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.573487 9 H s 32 -0.570115 7 O s - 52 0.553954 12 H s 45 -0.551505 10 O s - 19 -0.501583 4 O s 58 -0.494475 13 O s - 6 -0.488970 1 O s 26 0.472587 6 H s - 65 0.469748 15 H s 13 0.463931 3 H s - - Vector 27 Occ=0.000000D+00 E= 1.456568D-01 - MO Center= 1.4D-01, -9.6D-03, 6.6D-01, r^2= 1.0D+01 + 39 -0.573503 9 H s 32 0.570114 7 O s + 45 0.551511 10 O s 52 -0.553979 12 H s + 19 0.501584 4 O s 58 0.494476 13 O s + 6 0.488953 1 O s 26 -0.472606 6 H s + 65 -0.469768 15 H s 13 -0.463918 3 H s + + Vector 27 Occ=0.000000D+00 E= 1.456585D-01 + MO Center= 1.4D-01, -9.5D-03, 6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.868785 3 H s 39 0.763304 9 H s - 6 0.672148 1 O s 52 0.593361 12 H s - 32 -0.572505 7 O s 65 -0.418844 15 H s - 45 -0.409452 10 O s 58 0.354630 13 O s - 9 0.262574 1 O pz 35 -0.235364 7 O pz - + 13 0.868759 3 H s 39 -0.763320 9 H s + 6 -0.672130 1 O s 52 -0.593361 12 H s + 32 0.572504 7 O s 65 0.418916 15 H s + 45 0.409442 10 O s 58 -0.354672 13 O s + 9 -0.262566 1 O pz 35 0.235368 7 O pz + Vector 28 Occ=0.000000D+00 E= 1.486115D-01 MO Center= -1.1D-01, 6.9D-02, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -0.835550 6 H s 65 0.769533 15 H s - 19 0.643826 4 O s 52 0.635535 12 H s - 58 -0.572568 13 O s 45 -0.496298 10 O s - 39 -0.450062 9 H s 32 0.311522 7 O s - 22 -0.261872 4 O pz 61 0.233152 13 O pz - - Vector 29 Occ=0.000000D+00 E= 1.774835D-01 + 26 0.835584 6 H s 65 -0.769525 15 H s + 19 -0.643839 4 O s 52 -0.635549 12 H s + 58 0.572551 13 O s 45 0.496298 10 O s + 39 0.450027 9 H s 32 -0.311501 7 O s + 22 0.261882 4 O pz 61 -0.233148 13 O pz + + Vector 29 Occ=0.000000D+00 E= 1.774833D-01 MO Center= -9.6D-01, -9.1D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.947147 9 H s 26 -0.852687 6 H s - 52 -0.775871 12 H s 32 -0.547756 7 O s - 19 0.500558 4 O s 45 0.474097 10 O s - 13 0.364179 3 H s 65 0.299654 15 H s - 35 -0.291763 7 O pz 22 -0.277630 4 O pz - - Vector 30 Occ=0.000000D+00 E= 1.781145D-01 + 39 0.947192 9 H s 26 -0.852350 6 H s + 52 -0.776238 12 H s 32 -0.547783 7 O s + 19 0.500339 4 O s 45 0.474295 10 O s + 13 0.363624 3 H s 65 0.300215 15 H s + 35 -0.291776 7 O pz 22 -0.277520 4 O pz + + Vector 30 Occ=0.000000D+00 E= 1.781149D-01 MO Center= 1.1D+00, 1.0D+00, -1.4D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.956683 15 H s 13 -0.941527 3 H s - 52 -0.596352 12 H s 58 -0.559862 13 O s - 6 0.556106 1 O s 26 0.538771 6 H s - 19 -0.338221 4 O s 45 0.322569 10 O s - 9 0.297407 1 O pz 61 0.296212 13 O pz - - Vector 31 Occ=0.000000D+00 E= 2.846059D-01 + 65 -0.956492 15 H s 13 0.941783 3 H s + 52 0.595867 12 H s 58 0.559724 13 O s + 6 -0.556261 1 O s 26 -0.539265 6 H s + 19 0.338500 4 O s 45 -0.322278 10 O s + 9 -0.297490 1 O pz 61 -0.296155 13 O pz + + Vector 31 Occ=0.000000D+00 E= 2.846117D-01 MO Center= -8.0D-02, 1.9D-03, 3.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.735686 8 H s 50 0.723576 11 H s - 24 0.710206 5 H s 63 0.683384 14 H s - 11 0.673768 2 H s 52 -0.575181 12 H s - 26 -0.574809 6 H s 65 -0.572231 15 H s - 39 -0.571552 9 H s 13 -0.553101 3 H s - - Vector 32 Occ=0.000000D+00 E= 3.358510D-01 - MO Center= -3.9D-05, -1.2D-02, 1.4D-01, r^2= 6.6D+00 + 37 0.735679 8 H s 50 0.723591 11 H s + 24 0.710230 5 H s 63 0.683395 14 H s + 11 0.673768 2 H s 26 -0.574793 6 H s + 52 -0.575168 12 H s 39 -0.571543 9 H s + 65 -0.572214 15 H s 13 -0.553101 3 H s + + Vector 32 Occ=0.000000D+00 E= 3.358590D-01 + MO Center= -2.5D-05, -1.2D-02, 1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -1.171385 8 H s 11 0.994068 2 H s - 63 0.878718 14 H s 13 -0.610183 3 H s - 39 0.520668 9 H s 34 0.456209 7 O py - 52 0.417987 12 H s 50 -0.400973 11 H s - 7 0.379457 1 O px 32 0.365496 7 O s - - Vector 33 Occ=0.000000D+00 E= 3.383306D-01 + 37 1.171395 8 H s 11 -0.993970 2 H s + 63 -0.878863 14 H s 13 0.610168 3 H s + 39 -0.520705 9 H s 34 -0.456211 7 O py + 52 -0.417913 12 H s 50 0.400830 11 H s + 7 -0.379458 1 O px 32 -0.365513 7 O s + + Vector 33 Occ=0.000000D+00 E= 3.383365D-01 MO Center= 1.4D-02, -5.9D-03, -1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.127935 5 H s 50 1.052262 11 H s - 63 0.764700 14 H s 11 -0.601670 2 H s - 26 0.599038 6 H s 65 -0.548123 15 H s - 46 -0.417771 10 O px 52 -0.414520 12 H s - 19 0.368698 4 O s 60 0.360760 13 O py - - Vector 34 Occ=0.000000D+00 E= 3.881008D-01 + 24 1.127931 5 H s 50 -1.052330 11 H s + 63 -0.764552 14 H s 11 0.601813 2 H s + 26 -0.599049 6 H s 65 0.548059 15 H s + 46 0.417810 10 O px 52 0.414586 12 H s + 19 -0.368713 4 O s 60 -0.360716 13 O py + + Vector 34 Occ=0.000000D+00 E= 3.881081D-01 MO Center= -8.6D-01, -2.5D-01, -1.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.310985 8 H s 24 -1.139245 5 H s - 50 -1.080236 11 H s 11 0.512343 2 H s - 34 -0.496550 7 O py 20 -0.422063 4 O px - 63 0.394496 14 H s 32 -0.381853 7 O s - 19 0.362269 4 O s 47 0.338137 10 O py - - Vector 35 Occ=0.000000D+00 E= 3.904489D-01 + 37 1.311018 8 H s 24 -1.139226 5 H s + 50 -1.080232 11 H s 11 0.512361 2 H s + 34 -0.496564 7 O py 20 -0.422056 4 O px + 63 0.394469 14 H s 32 -0.381864 7 O s + 19 0.362263 4 O s 47 0.338143 10 O py + + Vector 35 Occ=0.000000D+00 E= 3.904561D-01 MO Center= 9.2D-01, 2.5D-01, 1.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.309513 14 H s 11 -1.276375 2 H s - 50 -0.850157 11 H s 24 0.758382 5 H s - 8 -0.522652 1 O py 58 -0.406192 13 O s - 59 -0.395052 13 O px 6 0.365346 1 O s - 20 0.354231 4 O px 4 -0.325453 1 O py - - Vector 36 Occ=0.000000D+00 E= 8.828288D-01 + 63 -1.309516 14 H s 11 1.276402 2 H s + 50 0.850157 11 H s 24 -0.758355 5 H s + 8 0.522665 1 O py 58 0.406194 13 O s + 59 0.395049 13 O px 6 -0.365353 1 O s + 20 -0.354221 4 O px 4 0.325453 1 O py + + Vector 36 Occ=0.000000D+00 E= 8.828333D-01 MO Center= -9.0D-01, -9.8D-02, 5.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.655317 9 H s 49 -0.592004 11 H s - 51 0.508718 12 H s 36 -0.471009 8 H s - 50 0.442465 11 H s 10 -0.351422 2 H s - 34 0.336607 7 O py 12 0.332569 3 H s - 35 -0.328896 7 O pz 37 0.322893 8 H s - + 38 0.655367 9 H s 49 -0.591958 11 H s + 51 0.508748 12 H s 36 -0.470953 8 H s + 50 0.442432 11 H s 10 -0.351379 2 H s + 34 0.336598 7 O py 12 0.332600 3 H s + 35 -0.328912 7 O pz 37 0.322861 8 H s + center of mass -------------- @@ -927,35 +931,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 882.028247166028 -1.404266143859 -6.848395672014 - -1.404266143859 883.267995956267 -1.227487259436 - -6.848395672014 -1.227487259436 1730.655872378263 - + 882.028247166030 -1.404266143859 -6.848395672014 + -1.404266143859 883.267995956268 -1.227487259436 + -6.848395672014 -1.227487259436 1730.655872378266 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -25.000000 -25.000000 50.000000 - - 1 1 0 0 -0.093528 -0.046764 -0.046764 0.000000 - 1 0 1 0 0.085615 0.042808 0.042808 0.000000 - 1 0 0 1 0.527925 0.263963 0.263963 0.000000 - - 2 2 0 0 -21.050492 -253.855501 -253.855501 486.660509 - 2 1 1 0 -0.826388 -0.413160 -0.413160 -0.000069 - 2 1 0 1 -4.174652 -2.087349 -2.087349 0.000046 - 2 0 2 0 -21.353172 -253.507208 -253.507208 485.661244 - 2 0 1 1 -0.741849 -0.370918 -0.370918 -0.000012 - 2 0 0 2 -20.593676 -17.851265 -17.851265 15.108854 - + + 1 1 0 0 -0.093523 -0.046761 -0.046761 0.000000 + 1 0 1 0 0.085617 0.042808 0.042808 0.000000 + 1 0 0 1 0.527895 0.263947 0.263947 0.000000 + + 2 2 0 0 -21.050662 -253.855586 -253.855586 486.660509 + 2 1 1 0 -0.826318 -0.413124 -0.413124 -0.000069 + 2 1 0 1 -4.174675 -2.087361 -2.087361 0.000046 + 2 0 2 0 -21.353428 -253.507336 -253.507336 485.661244 + 2 0 1 1 -0.741833 -0.370910 -0.370910 -0.000012 + 2 0 0 2 -20.593742 -17.851298 -17.851298 15.108854 + Parallel integral file used 29 records with 0 large values NWChem TDDFT Module ------------------- - - + + General Information ------------------- No. of orbitals : 130 @@ -970,14 +974,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Use of symmetry is : off Symmetry adaption is : off Schwarz screening : 0.10D-07 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.50 Slater Exchange Functional 0.50 local Perdew 1991 LDA Correlation Functional 0.50 local - + TDDFT Information ----------------- Calculation type : Tamm-Dancoff TDDFT @@ -990,10 +994,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Max iterations : 100 Target root : 1 Target symmetry : none + Energy Cutoff :-.10D+02 Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 - + Memory Information ------------------ Available GA space size is 262139775 doubles @@ -1002,21 +1007,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 3360675 doubles Estimated peak MA usage is 51000 doubles - + 10 smallest eigenvalue differences (eV) -------------------------------------------------------- - No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 5 26 a 0.114 -19.566 535.507 - 2 1 4 26 a 0.114 -19.566 535.520 - 3 1 3 26 a 0.114 -19.566 535.521 - 4 1 2 26 a 0.114 -19.566 535.521 - 5 1 1 26 a 0.114 -19.568 535.569 - 6 1 5 27 a 0.146 -19.566 536.375 - 7 1 4 27 a 0.146 -19.566 536.388 - 8 1 3 27 a 0.146 -19.566 536.389 - 9 1 2 27 a 0.146 -19.566 536.389 - 10 1 1 27 a 0.146 -19.568 536.437 + 1 1 5 26 a -19.566 0.114 535.506 + 2 1 4 26 a -19.566 0.114 535.520 + 3 1 3 26 a -19.566 0.114 535.521 + 4 1 2 26 a -19.566 0.114 535.521 + 5 1 1 26 a -19.568 0.114 535.569 + 6 1 5 27 a -19.566 0.146 536.374 + 7 1 4 27 a -19.566 0.146 536.388 + 8 1 3 27 a -19.566 0.146 536.389 + 9 1 2 27 a -19.566 0.146 536.389 + 10 1 1 27 a -19.568 0.146 536.437 -------------------------------------------------------- Entering Davidson iterations @@ -1024,344 +1029,275 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 10 0 0.11E+00 0.10+100 2.7 - 2 20 0 0.60E-01 0.76E-01 2.6 - 3 30 0 0.49E-01 0.17E-01 2.6 - 4 40 0 0.28E-01 0.13E-01 2.6 - 5 50 1 0.46E-02 0.11E-02 2.7 - 6 59 5 0.14E-02 0.34E-04 2.5 - 7 64 7 0.40E-03 0.77E-06 1.6 - 8 67 10 0.90E-04 0.11E-07 1.2 + 1 10 0 0.11E+00 0.10+100 7.1 + 2 20 0 0.60E-01 0.77E-01 7.0 + 3 30 0 0.50E-01 0.17E-01 7.0 + 4 40 0 0.39E-01 0.14E-01 7.1 + 5 50 0 0.47E-02 0.18E-02 7.2 + 6 60 3 0.64E-03 0.51E-04 7.2 + 7 67 10 0.75E-04 0.11E-05 5.4 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -379.612584690 a.u. - - ------------------------------------------------------- - Root 1 singlet a 19.481130445 a.u. (530.1087570 eV) - ------------------------------------------------------- - Transition Moments X -0.01059 Y 0.02919 Z 0.01226 - Transition Moments XX 0.08980 XY -0.17275 XZ -0.04926 - Transition Moments YY 0.09507 YZ 0.09837 ZZ -0.00934 - Transition Moments XXX -0.55889 XXY 0.87148 XXZ 0.18877 - Transition Moments XYY -0.37998 XYZ -0.33545 XZZ 0.03144 - Transition Moments YYY 0.48057 YYZ -0.02892 YZZ 0.00099 - Transition Moments ZZZ -0.00157 - Dipole Oscillator Strength 0.01447 - - Occ. 1 a --- Virt. 26 a -0.21160 - Occ. 1 a --- Virt. 27 a -0.20875 - Occ. 1 a --- Virt. 28 a 0.11345 - Occ. 1 a --- Virt. 29 a -0.20015 - Occ. 5 a --- Virt. 26 a 0.50139 - Occ. 5 a --- Virt. 27 a 0.37276 - Occ. 5 a --- Virt. 28 a 0.42608 - Occ. 5 a --- Virt. 29 a -0.39930 - Occ. 5 a --- Virt. 30 a -0.29051 - Occ. 5 a --- Virt. 31 a -0.10932 - Occ. 5 a --- Virt. 32 a 0.06797 - Occ. 5 a --- Virt. 45 a 0.05803 - Occ. 5 a --- Virt. 51 a 0.05950 - ------------------------------------------------------- - Root 2 singlet a 19.481178673 a.u. (530.1100694 eV) - ------------------------------------------------------- - Transition Moments X 0.02816 Y -0.00299 Z -0.04790 - Transition Moments XX -0.19549 XY -0.02707 XZ 0.16057 - Transition Moments YY -0.09831 YZ 0.08409 ZZ -0.01005 - Transition Moments XXX 1.02287 XXY 0.19551 XXZ -0.52728 - Transition Moments XYY 0.54789 XYZ -0.26682 XZZ 0.02528 - Transition Moments YYY 0.07706 YYZ -0.34993 YZZ 0.03783 - Transition Moments ZZZ 0.01007 - Dipole Oscillator Strength 0.04021 - - Occ. 1 a --- Virt. 26 a -0.51417 - Occ. 1 a --- Virt. 27 a -0.50561 - Occ. 1 a --- Virt. 28 a 0.26685 - Occ. 1 a --- Virt. 29 a -0.47515 - Occ. 1 a --- Virt. 31 a 0.10219 - Occ. 1 a --- Virt. 33 a -0.05736 - Occ. 1 a --- Virt. 43 a 0.05735 - Occ. 1 a --- Virt. 51 a -0.07107 - Occ. 5 a --- Virt. 26 a -0.20622 - Occ. 5 a --- Virt. 27 a -0.15261 - Occ. 5 a --- Virt. 28 a -0.17904 - Occ. 5 a --- Virt. 29 a 0.16900 - Occ. 5 a --- Virt. 30 a 0.12116 - ------------------------------------------------------- - Root 3 singlet a 19.484516698 a.u. (530.2009017 eV) - ------------------------------------------------------- - Transition Moments X 0.02117 Y -0.01006 Z 0.03861 - Transition Moments XX 0.18685 XY -0.03372 XZ 0.17256 - Transition Moments YY -0.00127 YZ 0.01325 ZZ 0.02810 - Transition Moments XXX 1.23094 XXY -0.10413 XXZ 0.76458 - Transition Moments XYY -0.00966 XYZ 0.06431 XZZ 0.11479 - Transition Moments YYY 0.00906 YYZ -0.00864 YZZ 0.01365 - Transition Moments ZZZ 0.00282 - Dipole Oscillator Strength 0.02650 - - Occ. 2 a --- Virt. 26 a 0.34894 - Occ. 2 a --- Virt. 27 a -0.46289 - Occ. 2 a --- Virt. 28 a -0.07741 - Occ. 2 a --- Virt. 29 a 0.13877 - Occ. 2 a --- Virt. 30 a -0.37730 - Occ. 2 a --- Virt. 31 a -0.08382 - Occ. 2 a --- Virt. 32 a -0.06357 - Occ. 3 a --- Virt. 26 a -0.23455 - Occ. 3 a --- Virt. 27 a 0.31385 - Occ. 3 a --- Virt. 28 a 0.06204 - Occ. 3 a --- Virt. 29 a -0.09160 - Occ. 3 a --- Virt. 30 a 0.26521 - Occ. 3 a --- Virt. 31 a 0.05635 - Occ. 4 a --- Virt. 26 a -0.22303 - Occ. 4 a --- Virt. 27 a 0.30158 - Occ. 4 a --- Virt. 28 a 0.05255 - Occ. 4 a --- Virt. 29 a -0.09260 - Occ. 4 a --- Virt. 30 a 0.25549 - Occ. 4 a --- Virt. 31 a 0.05359 - ------------------------------------------------------- - Root 4 singlet a 19.485055376 a.u. (530.2155599 eV) - ------------------------------------------------------- - Transition Moments X -0.01662 Y -0.01855 Z 0.03859 - Transition Moments XX -0.03333 XY -0.08896 XZ 0.03788 - Transition Moments YY -0.15849 YZ 0.16426 ZZ -0.01073 - Transition Moments XXX -0.03845 XXY -0.16775 XXZ 0.03951 - Transition Moments XYY -0.44764 XYZ 0.15632 XZZ -0.00466 - Transition Moments YYY -1.05222 YYZ 0.68148 YZZ -0.04320 - Transition Moments ZZZ -0.00882 - Dipole Oscillator Strength 0.02740 - - Occ. 2 a --- Virt. 26 a -0.32170 - Occ. 2 a --- Virt. 27 a 0.21841 - Occ. 2 a --- Virt. 28 a -0.36687 - Occ. 2 a --- Virt. 29 a -0.11989 - Occ. 2 a --- Virt. 30 a -0.36084 - Occ. 2 a --- Virt. 31 a 0.07922 - Occ. 2 a --- Virt. 33 a 0.05664 - Occ. 3 a --- Virt. 26 a -0.32705 - Occ. 3 a --- Virt. 27 a 0.22542 - Occ. 3 a --- Virt. 28 a -0.35741 - Occ. 3 a --- Virt. 29 a -0.11852 - Occ. 3 a --- Virt. 30 a -0.35056 - Occ. 3 a --- Virt. 31 a 0.08050 - Occ. 3 a --- Virt. 33 a 0.05568 - Occ. 4 a --- Virt. 26 a -0.15874 - Occ. 4 a --- Virt. 27 a 0.11187 - Occ. 4 a --- Virt. 28 a -0.18124 - Occ. 4 a --- Virt. 29 a -0.06298 - Occ. 4 a --- Virt. 30 a -0.16908 - ------------------------------------------------------- - Root 5 singlet a 19.485561924 a.u. (530.2293437 eV) - ------------------------------------------------------- - Transition Moments X 0.00123 Y 0.02080 Z 0.04095 - Transition Moments XX 0.00097 XY 0.03139 XZ 0.07144 - Transition Moments YY -0.17179 YZ -0.16241 ZZ -0.02701 - Transition Moments XXX -0.00774 XXY 0.06247 XXZ 0.12615 - Transition Moments XYY -0.28612 XYZ -0.28280 XZZ -0.04692 - Transition Moments YYY 1.02886 YYZ 0.66451 YZZ 0.10100 - Transition Moments ZZZ 0.00053 - Dipole Oscillator Strength 0.02742 - - Occ. 2 a --- Virt. 26 a -0.07640 - Occ. 2 a --- Virt. 28 a 0.09061 - Occ. 2 a --- Virt. 29 a 0.07307 - Occ. 2 a --- Virt. 30 a -0.05331 - Occ. 3 a --- Virt. 26 a 0.27155 - Occ. 3 a --- Virt. 27 a -0.07474 - Occ. 3 a --- Virt. 28 a -0.34222 - Occ. 3 a --- Virt. 29 a -0.26623 - Occ. 3 a --- Virt. 30 a 0.17375 - Occ. 3 a --- Virt. 31 a -0.06484 - Occ. 4 a --- Virt. 26 a -0.40483 - Occ. 4 a --- Virt. 27 a 0.11715 - Occ. 4 a --- Virt. 28 a 0.49520 - Occ. 4 a --- Virt. 29 a 0.38553 - Occ. 4 a --- Virt. 30 a -0.25490 - Occ. 4 a --- Virt. 31 a 0.09671 - Occ. 4 a --- Virt. 33 a -0.06198 - Occ. 4 a --- Virt. 44 a -0.05088 - Occ. 4 a --- Virt. 55 a -0.05074 - ------------------------------------------------------- - Root 6 singlet a 19.583419525 a.u. (532.8921857 eV) - ------------------------------------------------------- - Transition Moments X -0.03091 Y 0.02218 Z 0.01968 - Transition Moments XX -0.10412 XY 0.16244 XZ 0.04405 - Transition Moments YY -0.17076 YZ -0.08342 ZZ -0.00791 - Transition Moments XXX -0.27516 XXY 0.49364 XXZ 0.10221 - Transition Moments XYY -0.78698 XYZ -0.18109 XZZ -0.01704 - Transition Moments YYY 1.00317 YYZ 0.35317 YZZ 0.03178 - Transition Moments ZZZ -0.00060 - Dipole Oscillator Strength 0.02395 - - Occ. 2 a --- Virt. 26 a 0.09977 - Occ. 2 a --- Virt. 29 a 0.06110 - Occ. 2 a --- Virt. 31 a 0.05423 - Occ. 2 a --- Virt. 33 a -0.05783 - Occ. 3 a --- Virt. 26 a -0.37279 - Occ. 3 a --- Virt. 27 a -0.09456 - Occ. 3 a --- Virt. 29 a -0.21803 - Occ. 3 a --- Virt. 30 a 0.09518 - Occ. 3 a --- Virt. 31 a -0.20272 - Occ. 3 a --- Virt. 33 a 0.20993 - Occ. 3 a --- Virt. 34 a 0.11744 - Occ. 3 a --- Virt. 35 a -0.05160 - Occ. 4 a --- Virt. 26 a 0.54853 - Occ. 4 a --- Virt. 27 a 0.13844 - Occ. 4 a --- Virt. 29 a 0.31675 - Occ. 4 a --- Virt. 30 a -0.13529 - Occ. 4 a --- Virt. 31 a 0.29827 - Occ. 4 a --- Virt. 33 a -0.30791 - Occ. 4 a --- Virt. 34 a -0.17047 - Occ. 4 a --- Virt. 35 a 0.07359 - ------------------------------------------------------- - Root 7 singlet a 19.584581404 a.u. (532.9238020 eV) - ------------------------------------------------------- - Transition Moments X -0.00157 Y -0.03411 Z 0.02054 - Transition Moments XX 0.10683 XY -0.02262 XZ 0.01047 - Transition Moments YY -0.29768 YZ 0.08403 ZZ -0.00177 - Transition Moments XXX -0.38679 XXY 0.25059 XXZ 0.04768 - Transition Moments XYY -0.18466 XYZ 0.05121 XZZ 0.00889 - Transition Moments YYY -1.89059 YYZ 0.35917 YZZ -0.00385 - Transition Moments ZZZ -0.00295 - Dipole Oscillator Strength 0.02073 - - Occ. 2 a --- Virt. 26 a 0.41427 - Occ. 2 a --- Virt. 27 a -0.09857 - Occ. 2 a --- Virt. 28 a -0.05817 - Occ. 2 a --- Virt. 30 a -0.28711 - Occ. 2 a --- Virt. 31 a 0.22862 - Occ. 2 a --- Virt. 32 a 0.14357 - Occ. 2 a --- Virt. 33 a 0.20069 - Occ. 2 a --- Virt. 35 a 0.14450 - Occ. 3 a --- Virt. 26 a 0.42637 - Occ. 3 a --- Virt. 27 a -0.09642 - Occ. 3 a --- Virt. 28 a -0.06237 - Occ. 3 a --- Virt. 30 a -0.27261 - Occ. 3 a --- Virt. 31 a 0.23494 - Occ. 3 a --- Virt. 32 a 0.15424 - Occ. 3 a --- Virt. 33 a 0.19322 - Occ. 3 a --- Virt. 35 a 0.13771 - Occ. 4 a --- Virt. 26 a 0.21630 - Occ. 4 a --- Virt. 30 a -0.13173 - Occ. 4 a --- Virt. 31 a 0.11919 - Occ. 4 a --- Virt. 32 a 0.07795 - Occ. 4 a --- Virt. 33 a 0.09508 - Occ. 4 a --- Virt. 35 a 0.06662 - Occ. 5 a --- Virt. 26 a -0.18386 - Occ. 5 a --- Virt. 27 a 0.05239 - Occ. 5 a --- Virt. 29 a -0.07683 - Occ. 5 a --- Virt. 30 a -0.07817 - Occ. 5 a --- Virt. 31 a -0.10765 - Occ. 5 a --- Virt. 32 a 0.05010 - Occ. 5 a --- Virt. 33 a -0.08808 - ------------------------------------------------------- - Root 8 singlet a 19.584631182 a.u. (532.9251566 eV) - ------------------------------------------------------- - Transition Moments X 0.04268 Y -0.01411 Z -0.00352 - Transition Moments XX -0.28790 XY 0.10634 XZ 0.03109 - Transition Moments YY -0.09471 YZ 0.00234 ZZ 0.00619 - Transition Moments XXX 1.69004 XXY -0.68506 XXZ -0.06340 - Transition Moments XYY 0.20021 XYZ 0.07296 XZZ -0.02178 - Transition Moments YYY -0.57745 YYZ 0.06155 YZZ 0.01434 - Transition Moments ZZZ -0.00176 - Dipole Oscillator Strength 0.02654 - - Occ. 2 a --- Virt. 26 a 0.11487 - Occ. 2 a --- Virt. 30 a -0.07836 - Occ. 2 a --- Virt. 31 a 0.06357 - Occ. 2 a --- Virt. 33 a 0.05749 - Occ. 3 a --- Virt. 26 a 0.13445 - Occ. 3 a --- Virt. 30 a -0.06541 - Occ. 3 a --- Virt. 31 a 0.07468 - Occ. 3 a --- Virt. 33 a 0.06039 - Occ. 4 a --- Virt. 26 a 0.06431 - Occ. 5 a --- Virt. 26 a 0.61575 - Occ. 5 a --- Virt. 27 a -0.17884 - Occ. 5 a --- Virt. 28 a 0.07759 - Occ. 5 a --- Virt. 29 a 0.28562 - Occ. 5 a --- Virt. 30 a 0.31952 - Occ. 5 a --- Virt. 31 a 0.36235 - Occ. 5 a --- Virt. 32 a -0.20153 - Occ. 5 a --- Virt. 33 a 0.29625 - Occ. 5 a --- Virt. 34 a -0.15132 - Occ. 5 a --- Virt. 35 a -0.16750 - Occ. 5 a --- Virt. 51 a -0.06104 - ------------------------------------------------------- - Root 9 singlet a 19.584978669 a.u. (532.9346122 eV) - ------------------------------------------------------- - Transition Moments X 0.03113 Y 0.02183 Z 0.01934 - Transition Moments XX 0.26960 XY 0.10109 XZ 0.09470 - Transition Moments YY 0.02519 YZ 0.01404 ZZ 0.00886 - Transition Moments XXX 1.70764 XXY 0.50568 XXZ 0.45216 - Transition Moments XYY 0.08786 XYZ 0.07138 XZZ 0.04002 - Transition Moments YYY 0.06254 YYZ 0.00211 YZZ 0.00694 - Transition Moments ZZZ 0.00038 - Dipole Oscillator Strength 0.02376 - - Occ. 2 a --- Virt. 26 a -0.48833 - Occ. 2 a --- Virt. 28 a 0.11385 - Occ. 2 a --- Virt. 29 a 0.16126 - Occ. 2 a --- Virt. 30 a -0.27569 - Occ. 2 a --- Virt. 31 a -0.26414 - Occ. 2 a --- Virt. 32 a -0.26979 - Occ. 2 a --- Virt. 33 a 0.08294 - Occ. 2 a --- Virt. 34 a -0.09328 - Occ. 2 a --- Virt. 35 a 0.13381 - Occ. 3 a --- Virt. 26 a 0.31616 - Occ. 3 a --- Virt. 28 a -0.07525 - Occ. 3 a --- Virt. 29 a -0.10751 - Occ. 3 a --- Virt. 30 a 0.20260 - Occ. 3 a --- Virt. 31 a 0.17081 - Occ. 3 a --- Virt. 32 a 0.17784 - Occ. 3 a --- Virt. 33 a -0.06791 - Occ. 3 a --- Virt. 34 a 0.06272 - Occ. 3 a --- Virt. 35 a -0.09849 - Occ. 4 a --- Virt. 26 a 0.30372 - Occ. 4 a --- Virt. 28 a -0.07294 - Occ. 4 a --- Virt. 29 a -0.10733 - Occ. 4 a --- Virt. 30 a 0.19224 - Occ. 4 a --- Virt. 31 a 0.16414 - Occ. 4 a --- Virt. 32 a 0.17299 - Occ. 4 a --- Virt. 33 a -0.05914 - Occ. 4 a --- Virt. 34 a 0.06245 - Occ. 4 a --- Virt. 35 a -0.09377 - ------------------------------------------------------- - Root 10 singlet a 19.585769385 a.u. (532.9561287 eV) - ------------------------------------------------------- - Transition Moments X 0.01196 Y 0.03924 Z -0.01607 - Transition Moments XX -0.07732 XY -0.15869 XZ 0.05297 - Transition Moments YY -0.22792 YZ 0.05184 ZZ -0.00026 - Transition Moments XXX 0.35905 XXY 0.61040 XXZ -0.17484 - Transition Moments XYY 0.82995 XYZ -0.17085 XZZ -0.00066 - Transition Moments YYY 0.99788 YYZ -0.16364 YZZ -0.00003 - Transition Moments ZZZ 0.00398 - Dipole Oscillator Strength 0.02534 - - Occ. 1 a --- Virt. 26 a 0.63527 - Occ. 1 a --- Virt. 28 a 0.19203 - Occ. 1 a --- Virt. 29 a -0.43048 - Occ. 1 a --- Virt. 30 a -0.07688 - Occ. 1 a --- Virt. 31 a 0.38475 - Occ. 1 a --- Virt. 32 a -0.37499 - Occ. 1 a --- Virt. 33 a -0.11198 - Occ. 1 a --- Virt. 34 a 0.22225 - Occ. 1 a --- Virt. 35 a 0.05124 - Occ. 1 a --- Virt. 51 a -0.06381 - Occ. 1 a --- Virt. 58 a 0.05099 - + + Ground state a -379.612584753 a.u. + + ------------------------------------------------------------- + Root 1 singlet a 19.480086227 a.u. 530.0803 eV + ------------------------------------------------------------- + Transition Moments X 0.00878 Y -0.02887 Z -0.00902 + Transition Moments XX -0.06816 XY 0.17580 XZ 0.04032 + Transition Moments YY -0.07205 YZ -0.10595 ZZ 0.01955 + Dipole Oscillator Strength 0.01288 + + Occ. 1 a --- Virt. 26 a -0.24544 + Occ. 1 a --- Virt. 27 a -0.24258 + Occ. 1 a --- Virt. 28 a 0.13129 + Occ. 1 a --- Virt. 29 a 0.23236 + Occ. 5 a --- Virt. 26 a 0.48481 + Occ. 5 a --- Virt. 27 a 0.36127 + Occ. 5 a --- Virt. 28 a 0.41278 + Occ. 5 a --- Virt. 29 a 0.38755 + Occ. 5 a --- Virt. 30 a -0.28172 + Occ. 5 a --- Virt. 31 a 0.10669 + Occ. 5 a --- Virt. 32 a 0.06642 + Occ. 5 a --- Virt. 45 a 0.05683 + Occ. 5 a --- Virt. 51 a 0.05850 + ------------------------------------------------------------- + Root 2 singlet a 19.480133740 a.u. 530.0816 eV + ------------------------------------------------------------- + Transition Moments X 0.02854 Y -0.00492 Z -0.04865 + Transition Moments XX -0.16447 XY -0.01610 XZ 0.16392 + Transition Moments YY -0.06935 YZ 0.08007 ZZ 0.01931 + Dipole Oscillator Strength 0.04163 + + Occ. 1 a --- Virt. 26 a 0.49723 + Occ. 1 a --- Virt. 27 a 0.49001 + Occ. 1 a --- Virt. 28 a -0.25836 + Occ. 1 a --- Virt. 29 a -0.46106 + Occ. 1 a --- Virt. 31 a 0.09971 + Occ. 1 a --- Virt. 33 a 0.05597 + Occ. 1 a --- Virt. 43 a -0.05616 + Occ. 1 a --- Virt. 51 a 0.06988 + Occ. 5 a --- Virt. 26 a 0.23919 + Occ. 5 a --- Virt. 27 a 0.17752 + Occ. 5 a --- Virt. 28 a 0.20757 + Occ. 5 a --- Virt. 29 a 0.19613 + Occ. 5 a --- Virt. 30 a -0.14073 + Occ. 5 a --- Virt. 31 a 0.05263 + ------------------------------------------------------------- + Root 3 singlet a 19.483458243 a.u. 530.1721 eV + ------------------------------------------------------------- + Transition Moments X 0.02104 Y -0.00999 Z 0.03895 + Transition Moments XX 0.16043 XY -0.03194 XZ 0.17488 + Transition Moments YY -0.02978 YZ 0.01637 ZZ 0.00700 + Dipole Oscillator Strength 0.02675 + + Occ. 2 a --- Virt. 26 a -0.08501 + Occ. 2 a --- Virt. 27 a 0.11155 + Occ. 2 a --- Virt. 30 a 0.08658 + Occ. 3 a --- Virt. 26 a -0.15606 + Occ. 3 a --- Virt. 27 a 0.20650 + Occ. 3 a --- Virt. 29 a 0.05974 + Occ. 3 a --- Virt. 30 a 0.16945 + Occ. 4 a --- Virt. 26 a -0.43989 + Occ. 4 a --- Virt. 27 a 0.58991 + Occ. 4 a --- Virt. 28 a 0.10430 + Occ. 4 a --- Virt. 29 a 0.17729 + Occ. 4 a --- Virt. 30 a 0.49253 + Occ. 4 a --- Virt. 31 a -0.10669 + Occ. 4 a --- Virt. 32 a 0.08208 + Occ. 4 a --- Virt. 44 a -0.05013 + Occ. 4 a --- Virt. 47 a 0.05579 + ------------------------------------------------------------- + Root 4 singlet a 19.484039851 a.u. 530.1879 eV + ------------------------------------------------------------- + Transition Moments X 0.01652 Y 0.01837 Z -0.03860 + Transition Moments XX 0.00648 XY 0.08779 XZ -0.03550 + Transition Moments YY 0.13423 YZ -0.16698 ZZ -0.00967 + Dipole Oscillator Strength 0.02728 + + Occ. 2 a --- Virt. 26 a -0.47211 + Occ. 2 a --- Virt. 27 a 0.32424 + Occ. 2 a --- Virt. 28 a -0.52955 + Occ. 2 a --- Virt. 29 a 0.17541 + Occ. 2 a --- Virt. 30 a -0.51956 + Occ. 2 a --- Virt. 31 a -0.11734 + Occ. 2 a --- Virt. 33 a 0.08285 + Occ. 4 a --- Virt. 26 a 0.10175 + Occ. 4 a --- Virt. 27 a -0.07277 + Occ. 4 a --- Virt. 28 a 0.11182 + Occ. 4 a --- Virt. 30 a 0.10426 + ------------------------------------------------------------- + Root 5 singlet a 19.484549440 a.u. 530.2018 eV + ------------------------------------------------------------- + Transition Moments X 0.00113 Y 0.02069 Z 0.04099 + Transition Moments XX 0.02594 XY 0.03351 XZ 0.07441 + Transition Moments YY -0.14457 YZ -0.16333 ZZ -0.00597 + Dipole Oscillator Strength 0.02740 + + Occ. 2 a --- Virt. 26 a -0.06252 + Occ. 2 a --- Virt. 28 a 0.08493 + Occ. 2 a --- Virt. 29 a -0.06435 + Occ. 3 a --- Virt. 26 a 0.46347 + Occ. 3 a --- Virt. 27 a -0.13152 + Occ. 3 a --- Virt. 28 a -0.57340 + Occ. 3 a --- Virt. 29 a 0.44782 + Occ. 3 a --- Virt. 30 a 0.29692 + Occ. 3 a --- Virt. 31 a 0.11173 + Occ. 3 a --- Virt. 33 a 0.07258 + Occ. 3 a --- Virt. 44 a -0.05960 + Occ. 3 a --- Virt. 55 a 0.05961 + Occ. 4 a --- Virt. 26 a -0.15227 + Occ. 4 a --- Virt. 28 a 0.18466 + Occ. 4 a --- Virt. 29 a -0.14325 + Occ. 4 a --- Virt. 30 a -0.09396 + ------------------------------------------------------------- + Root 6 singlet a 19.582760227 a.u. 532.8742 eV + ------------------------------------------------------------- + Transition Moments X 0.03200 Y -0.02377 Z -0.01989 + Transition Moments XX 0.11096 XY -0.16896 XZ -0.04333 + Transition Moments YY 0.18994 YZ 0.08513 ZZ 0.01830 + Dipole Oscillator Strength 0.02591 + + Occ. 2 a --- Virt. 26 a -0.09064 + Occ. 2 a --- Virt. 29 a 0.05122 + Occ. 2 a --- Virt. 33 a 0.05041 + Occ. 3 a --- Virt. 26 a 0.62808 + Occ. 3 a --- Virt. 27 a 0.16134 + Occ. 3 a --- Virt. 29 a -0.36550 + Occ. 3 a --- Virt. 30 a -0.15677 + Occ. 3 a --- Virt. 31 a -0.34488 + Occ. 3 a --- Virt. 33 a -0.35845 + Occ. 3 a --- Virt. 34 a 0.20084 + Occ. 3 a --- Virt. 35 a 0.08852 + Occ. 3 a --- Virt. 53 a 0.05842 + Occ. 4 a --- Virt. 26 a -0.20725 + Occ. 4 a --- Virt. 27 a -0.05212 + Occ. 4 a --- Virt. 29 a 0.11625 + Occ. 4 a --- Virt. 31 a 0.11381 + Occ. 4 a --- Virt. 33 a 0.11654 + Occ. 4 a --- Virt. 34 a -0.06377 + ------------------------------------------------------------- + Root 7 singlet a 19.583918910 a.u. 532.9058 eV + ------------------------------------------------------------- + Transition Moments X 0.02054 Y 0.02590 Z -0.01994 + Transition Moments XX -0.22676 XY 0.07373 XZ 0.00092 + Transition Moments YY 0.24043 YZ -0.07570 ZZ 0.00517 + Dipole Oscillator Strength 0.01946 + + Occ. 2 a --- Virt. 26 a 0.47710 + Occ. 2 a --- Virt. 27 a -0.11438 + Occ. 2 a --- Virt. 28 a -0.06890 + Occ. 2 a --- Virt. 29 a 0.05194 + Occ. 2 a --- Virt. 30 a -0.32368 + Occ. 2 a --- Virt. 31 a -0.26582 + Occ. 2 a --- Virt. 32 a 0.17575 + Occ. 2 a --- Virt. 33 a 0.22616 + Occ. 2 a --- Virt. 35 a 0.16709 + Occ. 4 a --- Virt. 26 a -0.11162 + Occ. 4 a --- Virt. 30 a 0.06097 + Occ. 4 a --- Virt. 31 a 0.06194 + Occ. 5 a --- Virt. 26 a -0.42436 + Occ. 5 a --- Virt. 27 a 0.12283 + Occ. 5 a --- Virt. 28 a -0.05343 + Occ. 5 a --- Virt. 29 a 0.18845 + Occ. 5 a --- Virt. 30 a -0.20563 + Occ. 5 a --- Virt. 31 a 0.25187 + Occ. 5 a --- Virt. 32 a 0.13111 + Occ. 5 a --- Virt. 33 a -0.20724 + Occ. 5 a --- Virt. 34 a -0.10343 + Occ. 5 a --- Virt. 35 a 0.10976 + ------------------------------------------------------------- + Root 8 singlet a 19.583946391 a.u. 532.9065 eV + ------------------------------------------------------------- + Transition Moments X -0.03940 Y 0.02887 Z -0.00599 + Transition Moments XX 0.23010 XY -0.09069 XZ -0.03200 + Transition Moments YY 0.23281 YZ -0.03746 ZZ 0.00957 + Dipole Oscillator Strength 0.03162 + + Occ. 2 a --- Virt. 26 a 0.42047 + Occ. 2 a --- Virt. 27 a -0.10232 + Occ. 2 a --- Virt. 28 a -0.05638 + Occ. 2 a --- Virt. 30 a -0.26748 + Occ. 2 a --- Virt. 31 a -0.23490 + Occ. 2 a --- Virt. 32 a 0.14371 + Occ. 2 a --- Virt. 33 a 0.20036 + Occ. 2 a --- Virt. 35 a 0.13812 + Occ. 4 a --- Virt. 26 a -0.10969 + Occ. 4 a --- Virt. 31 a 0.06117 + Occ. 5 a --- Virt. 26 a 0.47788 + Occ. 5 a --- Virt. 27 a -0.13959 + Occ. 5 a --- Virt. 28 a 0.06597 + Occ. 5 a --- Virt. 29 a -0.22372 + Occ. 5 a --- Virt. 30 a 0.25512 + Occ. 5 a --- Virt. 31 a -0.28437 + Occ. 5 a --- Virt. 32 a -0.16167 + Occ. 5 a --- Virt. 33 a 0.23402 + Occ. 5 a --- Virt. 34 a 0.12247 + Occ. 5 a --- Virt. 35 a -0.13592 + ------------------------------------------------------------- + Root 9 singlet a 19.584270628 a.u. 532.9153 eV + ------------------------------------------------------------- + Transition Moments X -0.03296 Y -0.02264 Z -0.01930 + Transition Moments XX -0.29287 XY -0.10222 XZ -0.09618 + Transition Moments YY -0.03337 YZ -0.01251 ZZ -0.02004 + Dipole Oscillator Strength 0.02574 + + Occ. 2 a --- Virt. 26 a -0.13392 + Occ. 2 a --- Virt. 30 a -0.05218 + Occ. 2 a --- Virt. 31 a 0.07340 + Occ. 2 a --- Virt. 32 a -0.07144 + Occ. 3 a --- Virt. 26 a -0.21748 + Occ. 3 a --- Virt. 28 a 0.05157 + Occ. 3 a --- Virt. 29 a -0.06921 + Occ. 3 a --- Virt. 30 a -0.12384 + Occ. 3 a --- Virt. 31 a 0.11885 + Occ. 3 a --- Virt. 32 a -0.12011 + Occ. 3 a --- Virt. 35 a 0.06162 + Occ. 4 a --- Virt. 26 a -0.60056 + Occ. 4 a --- Virt. 28 a 0.14620 + Occ. 4 a --- Virt. 29 a -0.20632 + Occ. 4 a --- Virt. 30 a -0.36512 + Occ. 4 a --- Virt. 31 a 0.32808 + Occ. 4 a --- Virt. 32 a -0.34170 + Occ. 4 a --- Virt. 33 a 0.11716 + Occ. 4 a --- Virt. 34 a 0.12102 + Occ. 4 a --- Virt. 35 a 0.18279 + Occ. 4 a --- Virt. 57 a -0.05793 + ------------------------------------------------------------- + Root 10 singlet a 19.585042304 a.u. 532.9363 eV + ------------------------------------------------------------- + Transition Moments X 0.01304 Y 0.04085 Z -0.01577 + Transition Moments XX -0.09229 XY -0.16772 XZ 0.05253 + Transition Moments YY -0.24082 YZ 0.05148 ZZ -0.01133 + Dipole Oscillator Strength 0.02726 + + Occ. 1 a --- Virt. 26 a -0.63207 + Occ. 1 a --- Virt. 28 a -0.19251 + Occ. 1 a --- Virt. 29 a -0.42716 + Occ. 1 a --- Virt. 30 a 0.07757 + Occ. 1 a --- Virt. 31 a 0.38659 + Occ. 1 a --- Virt. 32 a 0.37848 + Occ. 1 a --- Virt. 33 a 0.11154 + Occ. 1 a --- Virt. 34 a 0.22610 + Occ. 1 a --- Virt. 35 a -0.05103 + Occ. 1 a --- Virt. 51 a 0.06462 + Occ. 1 a --- Virt. 58 a 0.05179 + Target root = 1 Target symmetry = none - Ground state energy = -379.612584689971 - Excitation energy = 19.481130445054 - Excited state energy = -360.131454244917 - + Ground state energy = -379.612584752895 + Excitation energy = 19.480086226723 + Excited state energy = -360.132498526171 + + + Task times cpu: 52.2s wall: 54.2s + - Task times cpu: 20.0s wall: 22.6s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1372,12 +1308,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.25e+04 1.25e+04 9.59e+05 5.68e+04 3.95e+05 268 0 0 -number of processes/call 1.03e+00 1.52e+00 1.19e+00 2.25e+00 0.00e+00 -bytes total: 2.07e+08 3.66e+07 1.02e+08 1.28e+06 0.00e+00 0.00e+00 -bytes remote: 1.45e+08 5.33e+06 8.04e+07 -1.16e+06 0.00e+00 0.00e+00 +calls: 1.13e+04 1.13e+04 1.02e+06 5.54e+04 4.71e+05 268 0 0 +number of processes/call 1.03e+00 1.53e+00 1.20e+00 2.25e+00 0.00e+00 +bytes total: 2.24e+08 3.42e+07 1.22e+08 1.28e+06 0.00e+00 0.00e+00 +bytes remote: 1.61e+08 5.34e+06 9.47e+07 -1.16e+06 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 4697400 bytes - + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1386,18 +1322,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 46 + maximum number of blocks 23 45 current total bytes 0 0 maximum total bytes 13271096 22514848 maximum total K-bytes 13272 22515 maximum total M-bytes 14 23 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -1405,21 +1341,22 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, - P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 20.1s wall: 22.9s + Total times cpu: 52.4s wall: 55.6s diff --git a/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw b/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw new file mode 100644 index 0000000000..22993b3702 --- /dev/null +++ b/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.nw @@ -0,0 +1,38 @@ +echo + +start ch3f_cosmo_efg_1 +title ch3f_cosmo_efg_1 + +geometry noautoz units angstrom nocenter +symmetry c1 +c 0.0 0.0 0.0 +f 0.0 0.0 1.383 +h 1.028 0.0 -0.350 +h -0.514 0.890 -0.350 +h -0.514 -0.890 -0.350 +end + +BASIS "ao basis" PRINT +* library 6-311G +END + +charge 0 + +dft + direct + xc b3lyp +end + +cosmo + dielec 78 +end + +relativistic + zora on +end + +property + efieldgradz4 +end + +task dft property diff --git a/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.out b/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.out new file mode 100644 index 0000000000..ce628ab358 --- /dev/null +++ b/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.out @@ -0,0 +1,1144 @@ + argument 1 = ch3f_cosmo_efg_1.nw + + + +============================== echo of input deck ============================== +echo + +start ch3f_cosmo_efg_1 +title ch3f_cosmo_efg_1 + +geometry noautoz units angstrom nocenter +symmetry c1 +c 0.0 0.0 0.0 +f 0.0 0.0 1.383 +h 1.028 0.0 -0.350 +h -0.514 0.890 -0.350 +h -0.514 -0.890 -0.350 +end + +BASIS "ao basis" PRINT +* library 6-311G +END + +charge 0 + +dft + direct + xc b3lyp +end + +cosmo + dielec 78 +end + +relativistic + zora on +end + +property + efieldgradz4 +end + +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + 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 = orion + program = ../../../bin/LINUX64/nwchem + date = Sat May 4 12:46:53 2013 + + compiled = Sat_May_04_12:13:36_2013 + source = /home/niri/nwchem/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 + input = ch3f_cosmo_efg_1.nw + prefix = ch3f_cosmo_efg_1. + data base = ./ch3f_cosmo_efg_1.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + ch3f_cosmo_efg_1 + ---------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 f 9.0000 0.00000000 0.00000000 1.38300000 + 3 h 1.0000 1.02800000 0.00000000 -0.35000000 + 4 h 1.0000 -0.51400000 0.89000000 -0.35000000 + 5 h 1.0000 -0.51400000 -0.89000000 -0.35000000 + + Atomic Mass + ----------- + + c 12.000000 + f 18.998400 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 37.4174025949 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 21.5372070918 + + + XYZ format geometry + ------------------- + 5 + geometry + c 0.00000000 0.00000000 0.00000000 + f 0.00000000 0.00000000 1.38300000 + h 1.02800000 0.00000000 -0.35000000 + h -0.51400000 0.89000000 -0.35000000 + h -0.51400000 -0.89000000 -0.35000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 f | 1 c | 2.61349 | 1.38300 + 3 h | 1 c | 2.05214 | 1.08595 + 4 h | 1 c | 2.05172 | 1.08572 + 5 h | 1 c | 2.05172 | 1.08572 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 f | 1 c | 3 h | 108.80 + 2 f | 1 c | 4 h | 108.81 + 2 f | 1 c | 5 h | 108.81 + 3 h | 1 c | 4 h | 110.14 + 3 h | 1 c | 5 h | 110.14 + 4 h | 1 c | 5 h | 110.12 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311G on all atoms + + + NWChem Property Module + ---------------------- + + + ch3f_cosmo_efg_1 + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + ch3f_cosmo_efg_1 + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + 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 + + f (Fluorine) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.14271000E+04 0.001801 + 1 S 1.72235000E+03 0.013742 + 1 S 3.95746000E+02 0.068133 + 1 S 1.15139000E+02 0.233325 + 1 S 3.36026000E+01 0.589086 + 1 S 4.91901000E+00 0.299505 + + 2 S 5.54441000E+01 0.114536 + 2 S 1.26323000E+01 0.920512 + 2 S 3.71756000E+00 -0.003378 + + 3 P 5.54441000E+01 0.035461 + 3 P 1.26323000E+01 0.237451 + 3 P 3.71756000E+00 0.820458 + + 4 S 1.16545000E+00 1.000000 + + 5 P 1.16545000E+00 1.000000 + + 6 S 3.21892000E-01 1.000000 + + 7 P 3.21892000E-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 + ---------------- ------------------------------ ------ --------------------- + c 6-311G 7 13 4s3p + f 6-311G 7 13 4s3p + h 6-311G 3 3 3s + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.00 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.98718 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 0.00000000 2.000 + 2 0.00000000 0.00000000 2.61349104 1.720 + 3 1.94263832 0.00000000 -0.66140410 1.300 + 4 -0.97131916 1.68185613 -0.66140410 1.300 + 5 -0.97131916 -1.68185613 -0.66140410 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 46 ) 46 + 2 ( 16, 64 ) 64 + 3 ( 12, 32 ) 32 + 4 ( 11, 34 ) 34 + 5 ( 11, 34 ) 34 + number of -cosmo- surface points = 68 + molecular surface = 53.244 angstrom**2 + molecular volume = 29.890 angstrom**3 + G(cav/disp) = 1.126 kcal/mol + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 35 + number of shells: 23 + Convergence on energy requested: 1.00D-07 + 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: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 70 7.0 590 + f 0.50 70 7.0 590 + h 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 320 + 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 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + + Read atomic ZORA corrections from ./ch3f_cosmo_efg_1.zora_sf + + dft_zora_read: failed to open./ch3f_cosmo_efg_1.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + dft_scf: ofinite= F + + Grid_pts file = ./ch3f_cosmo_efg_1.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 18 Max. recs in file = 19900 + + + Wrote atomic ZORA corrections to ./ch3f_cosmo_efg_1.zora_sf + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + + Non-variational initial energy + ------------------------------ + + Total energy = -139.229769 + 1-e energy = -264.952728 + 2-e energy = 88.305556 + HOMO = -0.441631 + LUMO = 0.112239 + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 + Grid integrated density: 17.999997635350 + Requested integration accuracy: 0.10E-06 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.88 12883771 + Stack Space remaining (MW): 13.10 13104387 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -139.8592336115 -1.77D+02 1.76D-02 7.94D-01 2.3 + Grid integrated density: 17.999997681509 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -139.8497360017 9.50D-03 1.16D-02 6.49D-01 2.6 + d= 0,ls=0.0,diis 3 -139.8988987634 -4.92D-02 2.85D-03 1.15D-01 3.0 + d= 0,ls=0.0,diis 4 -139.9067388535 -7.84D-03 6.50D-04 1.77D-03 3.4 + d= 0,ls=0.0,diis 5 -139.9069238312 -1.85D-04 1.50D-04 1.02D-04 3.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -139.9069342000 -1.04D-05 7.87D-06 2.25D-07 4.1 + d= 0,ls=0.0,diis 7 -139.9069342227 -2.27D-08 5.74D-07 3.91D-10 4.5 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.88 12883477 + Stack Space remaining (MW): 13.10 13104387 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -139.9118309176 -4.90D-03 2.63D-03 1.97D-03 4.9 + d= 0,ls=0.0,diis 2 -139.9123669894 -5.36D-04 4.96D-04 1.56D-03 5.2 + d= 0,ls=0.0,diis 3 -139.9124696743 -1.03D-04 1.52D-04 2.28D-04 5.6 + d= 0,ls=0.0,diis 4 -139.9124833151 -1.36D-05 4.59D-05 4.97D-06 6.0 + d= 0,ls=0.0,diis 5 -139.9124837363 -4.21D-07 1.56D-05 1.64D-06 6.4 + d= 0,ls=0.0,diis 6 -139.9124839293 -1.93D-07 6.79D-07 1.18D-09 6.8 + d= 0,ls=0.0,diis 7 -139.9124839298 -5.76D-10 4.91D-08 5.07D-12 7.2 + + Commencing ZORA Property Calculations + ------------------------------------- + +(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) + ==> nlist= 5 +xyz_EFG( 1)=( 0.00000000, 0.00000000, 0.00000000) +zora-efg( 4, 1, 1, 1, 1)=( -0.07919617, -0.07919617) +zora-efg( 4, 1, 2, 1, 2)=( -0.07852985, -0.07852985) +zora-efg( 4, 1, 3, 1, 3)=( 0.15772602, 0.15772602) +zora-efg( 4, 1, 4, 1, 4)=( 0.00000000, 0.00000000) +zora-efg( 4, 1, 5, 1, 5)=( 0.00039394, 0.00039394) +zora-efg( 4, 1, 6, 1, 6)=( 0.00000000, 0.00000000) +xyz_EFG( 2)=( 0.00000000, 0.00000000, 2.61349104) +zora-efg( 4, 2, 1, 1, 7)=( 1.28947960, 1.28947960) +zora-efg( 4, 2, 2, 1, 8)=( 1.28884701, 1.28884701) +zora-efg( 4, 2, 3, 1, 9)=( -2.57832662, -2.57832662) +zora-efg( 4, 2, 4, 1, 10)=( 0.00000000, 0.00000000) +zora-efg( 4, 2, 5, 1, 11)=( -0.00018491, -0.00018491) +zora-efg( 4, 2, 6, 1, 12)=( 0.00000000, 0.00000000) +xyz_EFG( 3)=( 1.94263832, 0.00000000, -0.66140410) +zora-efg( 4, 3, 1, 1, 13)=( 0.93690896, 0.93690896) +zora-efg( 4, 3, 2, 1, 14)=( -0.70151319, -0.70151319) +zora-efg( 4, 3, 3, 1, 15)=( -0.23539576, -0.23539576) +zora-efg( 4, 3, 4, 1, 16)=( 0.00000000, 0.00000000) +zora-efg( 4, 3, 5, 1, 17)=( -0.70995378, -0.70995378) +zora-efg( 4, 3, 6, 1, 18)=( 0.00000000, 0.00000000) +xyz_EFG( 4)=( -0.97131916, 1.68185613, -0.66140410) +zora-efg( 4, 4, 1, 1, 19)=( -0.29182407, -0.29182407) +zora-efg( 4, 4, 2, 1, 20)=( 0.52729006, 0.52729006) +zora-efg( 4, 4, 3, 1, 21)=( -0.23546599, -0.23546599) +zora-efg( 4, 4, 4, 1, 22)=( -0.70981961, -0.70981961) +zora-efg( 4, 4, 5, 1, 23)=( 0.35523595, 0.35523595) +zora-efg( 4, 4, 6, 1, 24)=( -0.61502875, -0.61502875) +xyz_EFG( 5)=( -0.97131916, -1.68185613, -0.66140410) +zora-efg( 4, 5, 1, 1, 25)=( -0.29182407, -0.29182407) +zora-efg( 4, 5, 2, 1, 26)=( 0.52729006, 0.52729006) +zora-efg( 4, 5, 3, 1, 27)=( -0.23546599, -0.23546599) +zora-efg( 4, 5, 4, 1, 28)=( 0.70981961, 0.70981961) +zora-efg( 4, 5, 5, 1, 29)=( 0.35523595, 0.35523595) +zora-efg( 4, 5, 6, 1, 30)=( 0.61502875, 0.61502875) +xyz_EFG( 1)=( 0.00000000, 0.00000000, 0.00000000) +zora-efg( 3, 1, 1, 1, 31)=( -0.00018324, -0.00018324) +zora-efg( 3, 1, 2, 1, 32)=( -0.00018332, -0.00018332) +zora-efg( 3, 1, 3, 1, 33)=( 0.00036655, 0.00036655) +zora-efg( 3, 1, 4, 1, 34)=( 0.00000000, 0.00000000) +zora-efg( 3, 1, 5, 1, 35)=( -0.00000003, -0.00000003) +zora-efg( 3, 1, 6, 1, 36)=( 0.00000000, 0.00000000) +xyz_EFG( 2)=( 0.00000000, 0.00000000, 2.61349104) +zora-efg( 3, 2, 1, 1, 37)=( -0.00061891, -0.00061891) +zora-efg( 3, 2, 2, 1, 38)=( -0.00061868, -0.00061868) +zora-efg( 3, 2, 3, 1, 39)=( 0.00123759, 0.00123759) +zora-efg( 3, 2, 4, 1, 40)=( 0.00000000, 0.00000000) +zora-efg( 3, 2, 5, 1, 41)=( 0.00000006, 0.00000006) +zora-efg( 3, 2, 6, 1, 42)=( 0.00000000, 0.00000000) +xyz_EFG( 3)=( 1.94263832, 0.00000000, -0.66140410) +zora-efg( 3, 3, 1, 1, 43)=( 0.00017412, 0.00017412) +zora-efg( 3, 3, 2, 1, 44)=( -0.00015703, -0.00015703) +zora-efg( 3, 3, 3, 1, 45)=( -0.00001709, -0.00001709) +zora-efg( 3, 3, 4, 1, 46)=( 0.00000000, 0.00000000) +zora-efg( 3, 3, 5, 1, 47)=( -0.00016241, -0.00016241) +zora-efg( 3, 3, 6, 1, 48)=( 0.00000000, 0.00000000) +xyz_EFG( 4)=( -0.97131916, 1.68185613, -0.66140410) +zora-efg( 3, 4, 1, 1, 49)=( -0.00007424, -0.00007424) +zora-efg( 3, 4, 2, 1, 50)=( 0.00009134, 0.00009134) +zora-efg( 3, 4, 3, 1, 51)=( -0.00001710, -0.00001710) +zora-efg( 3, 4, 4, 1, 52)=( -0.00014348, -0.00014348) +zora-efg( 3, 4, 5, 1, 53)=( 0.00008127, 0.00008127) +zora-efg( 3, 4, 6, 1, 54)=( -0.00014071, -0.00014071) +xyz_EFG( 5)=( -0.97131916, -1.68185613, -0.66140410) +zora-efg( 3, 5, 1, 1, 55)=( -0.00007424, -0.00007424) +zora-efg( 3, 5, 2, 1, 56)=( 0.00009134, 0.00009134) +zora-efg( 3, 5, 3, 1, 57)=( -0.00001710, -0.00001710) +zora-efg( 3, 5, 4, 1, 58)=( 0.00014348, 0.00014348) +zora-efg( 3, 5, 5, 1, 59)=( 0.00008127, 0.00008127) +zora-efg( 3, 5, 6, 1, 60)=( 0.00014071, 0.00014071) + + Wrote ZORA EFGZ4 data to ./ch3f_cosmo_efg_1.zora_efgz4 + + + + Total DFT energy = -139.912483929834 + One electron energy = -266.950970315253 + Coulomb energy = 106.617375521578 + Exchange-Corr. energy = -17.060627910387 + Nuclear repulsion energy = 37.417402594906 + + Scaling correction = 0.058191735672 + + Numeric. integr. density = 18.000000076316 + + Total iterative time = 58.5s + + + COSMO solvation results + ----------------------- + + gas phase energy = -139.9069342227 + sol phase energy = -139.9124839298 + (electrostatic) solvation energy = 0.0055497071 ( 3.48 kcal/mol) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.466818D+01 + MO Center= 8.7D-08, -8.1D-14, 1.4D+00, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.551585 2 F s 15 0.468388 2 F s + + Vector 2 Occ=2.000000D+00 E=-1.023553D+01 + MO Center= -1.6D-10, 1.6D-13, 1.8D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564336 1 C s 2 0.462596 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.197930D+00 + MO Center= 7.9D-05, 2.0D-13, 1.2D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.577990 2 F s 23 0.459166 2 F s + 15 -0.193554 2 F s + + Vector 4 Occ=2.000000D+00 E=-7.002457D-01 + MO Center= -9.9D-05, 4.0D-10, 1.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.467548 1 C s 10 0.310239 1 C s + 23 -0.219817 2 F s 19 -0.191614 2 F s + 2 -0.166648 1 C s + + Vector 5 Occ=2.000000D+00 E=-4.838723D-01 + MO Center= -1.5D-02, -2.4D-08, 8.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.355007 2 F pz 26 0.327794 2 F pz + 18 0.249192 2 F pz 9 -0.244306 1 C pz + 5 -0.156020 1 C pz + + Vector 6 Occ=2.000000D+00 E=-4.831914D-01 + MO Center= -1.1D-01, -1.7D-06, 5.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.273257 2 F py 8 0.266547 1 C py + 25 0.245356 2 F py 17 0.192706 2 F py + 12 0.173061 1 C py 4 0.168838 1 C py + + Vector 7 Occ=2.000000D+00 E=-4.831855D-01 + MO Center= 1.2D-01, 1.7D-06, 5.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.273004 2 F px 7 0.266369 1 C px + 24 0.245127 2 F px 16 0.192525 2 F px + 11 0.172712 1 C px 3 0.168697 1 C px + + Vector 8 Occ=2.000000D+00 E=-3.430139D-01 + MO Center= 1.3D-01, -8.9D-08, 7.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.380206 2 F px 20 0.355805 2 F px + 16 0.257762 2 F px 28 -0.223829 3 H s + 7 -0.204375 1 C px + + Vector 9 Occ=2.000000D+00 E=-3.430083D-01 + MO Center= -1.3D-01, 8.9D-08, 7.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.380175 2 F py 21 0.355761 2 F py + 17 0.257731 2 F py 8 -0.204446 1 C py + 31 -0.193828 4 H s 34 0.193828 5 H s + + Vector 10 Occ=0.000000D+00 E= 6.235970D-02 + MO Center= 1.9D-03, -6.1D-10, -3.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.816727 1 C s 29 -0.913419 3 H s + 32 -0.911735 4 H s 35 -0.911735 5 H s + 13 -0.504417 1 C pz 6 0.183946 1 C s + + Vector 11 Occ=0.000000D+00 E= 1.022266D-01 + MO Center= -1.1D-03, 3.0D-10, 4.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.057958 1 C pz 23 -0.824559 2 F s + 10 0.816246 1 C s 26 0.498695 2 F pz + 9 0.274399 1 C pz 22 0.212018 2 F pz + 6 0.194625 1 C s 19 -0.170397 2 F s + 32 -0.168533 4 H s 35 -0.168533 5 H s + + Vector 12 Occ=0.000000D+00 E= 1.212783D-01 + MO Center= 7.3D-01, -1.6D-07, -4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.983862 3 H s 11 -1.078160 1 C px + 32 -0.992380 4 H s 35 -0.992381 5 H s + 7 -0.254297 1 C px 3 -0.176533 1 C px + + Vector 13 Occ=0.000000D+00 E= 1.213782D-01 + MO Center= -7.3D-01, 1.6D-07, -4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.718655 4 H s 35 -1.718655 5 H s + 12 -1.079355 1 C py 8 -0.254227 1 C py + 4 -0.176517 1 C py + + Vector 14 Occ=0.000000D+00 E= 3.140557D-01 + MO Center= 2.2D-01, 4.1D-08, 4.2D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.587838 1 C py 31 -1.134115 4 H s + 34 1.134115 5 H s 25 -0.270082 2 F py + 32 0.176792 4 H s 35 -0.176792 5 H s + + Vector 15 Occ=0.000000D+00 E= 3.143012D-01 + MO Center= -2.2D-01, -4.1D-08, 4.1D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.587520 1 C px 28 -1.311026 3 H s + 31 0.654097 4 H s 34 0.654097 5 H s + 24 -0.270040 2 F px 29 0.204143 3 H s + + Vector 16 Occ=0.000000D+00 E= 4.333240D-01 + MO Center= 4.1D-04, -3.2D-11, -1.6D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.221370 1 C pz 9 -0.789805 1 C pz + 6 -0.519701 1 C s 28 0.413894 3 H s + 31 0.411454 4 H s 34 0.411454 5 H s + 10 -0.375028 1 C s 23 -0.310865 2 F s + 5 -0.269676 1 C pz 22 -0.234981 2 F pz + + Vector 17 Occ=0.000000D+00 E= 4.844612D-01 + MO Center= -1.7D-03, -2.0D-10, -1.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.797862 1 C s 28 -1.161993 3 H s + 31 -1.164852 4 H s 34 -1.164852 5 H s + 9 -0.472635 1 C pz 23 -0.438601 2 F s + 29 0.257853 3 H s 32 0.258125 4 H s + 35 0.258125 5 H s 13 0.208620 1 C pz + + Vector 18 Occ=0.000000D+00 E= 5.662026D-01 + MO Center= -2.6D-01, -4.0D-07, -2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.917922 1 C py 32 -1.676570 4 H s + 35 1.676571 5 H s 8 -1.045109 1 C py + 31 0.459890 4 H s 34 -0.459890 5 H s + 4 -0.273537 1 C py + + Vector 19 Occ=0.000000D+00 E= 5.662386D-01 + MO Center= 2.6D-01, 4.0D-07, -2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.935907 3 H s 11 1.919202 1 C px + 7 -1.045011 1 C px 32 0.967337 4 H s + 35 0.967334 5 H s 28 0.529525 3 H s + 3 -0.273536 1 C px 31 -0.265361 4 H s + 34 -0.265360 5 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 1.40064031 + + moments of inertia (a.u.) + ------------------ + 70.045742832072 0.000000000000 0.000000000000 + 0.000000000000 70.049255463773 0.000000000000 + 0.000000000000 0.000000000000 11.406609230869 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.000944 -0.000472 -0.000472 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.985076 -11.261141 -11.261141 21.537207 + + 2 2 0 0 -8.697413 -7.179089 -7.179089 5.660765 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000836 -0.000418 -0.000418 0.000000 + 2 0 2 0 -8.697868 -7.177574 -7.177574 5.657280 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -11.611289 -37.198337 -37.198337 62.785385 + + + ZORA EFG-Z4 + ----------- + + + ----------------------- + Electric field gradient + ----------------------- + + 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 1 C 0.00000 0.00000 0.00000 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.306377 0.306973 -0.613350 0.000000 0.000155 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.613350 0.306973 0.306377 0.000972 + + -0.000169 0.000000 1.000000 + 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000169 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 2 F 0.00000 0.00000 2.61349 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 1.658376 1.657691 -3.316067 0.000000 -0.000131 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -3.316067 1.658376 1.657691 0.000207 + + 0.000026 1.000000 0.000000 + 0.000000 0.000000 1.000000 + 1.000000 -0.000026 0.000000 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 3 H 1.94264 0.00000 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + -0.263549 0.168919 0.094630 0.000000 0.140658 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312183 0.168919 0.143263 0.082183 + + 0.945102 0.000000 0.326776 + 0.000000 1.000000 0.000000 + -0.326776 0.000000 0.945102 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 4 H -0.97132 1.68186 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.061103 -0.155556 0.094453 0.187581 -0.070616 0.121828 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312559 0.169390 0.143169 0.083891 + + -0.472618 0.867408 -0.155677 + 0.818372 0.497524 0.287642 + -0.326956 -0.008543 0.945001 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 5 H -0.97132 -1.68186 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.061103 -0.155556 0.094453 -0.187581 -0.070616 -0.121828 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312559 0.169390 0.143169 0.083891 + + 0.472618 0.867408 -0.155677 + 0.818372 -0.497524 -0.287642 + 0.326956 -0.008543 0.945001 + + + ----------------------- + Z4-Electric field gradient + ----------------------- + + 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 + + nat_slc= 5 +In hnd_efgmap_z4:: atomnr( 1)= 1 +In hnd_efgmap_z4:: atomnr( 2)= 2 +In hnd_efgmap_z4:: atomnr( 3)= 3 +In hnd_efgmap_z4:: atomnr( 4)= 4 +In hnd_efgmap_z4:: atomnr( 5)= 5 + + Read ZORA EFGZ4 data from ./ch3f_cosmo_efg_1.zora_efgz4 + +Atom( 1, 1)=( 0.00000000, 0.00000000, 0.00000000) +Atom( 2, 2)=( 0.00000000, 0.00000000, 2.61349104) +Atom( 3, 3)=( 1.94263832, 0.00000000, -0.66140410) +Atom( 4, 4)=( -0.97131916, 1.68185613, -0.66140410) +Atom( 5, 5)=( -0.97131916, -1.68185613, -0.66140410) +====> Electronic contribution to EFG in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ---------------------------------------------------------------------------------- + ANALYT(C )=( -0.07919630, -0.07852998, 0.15772627, 0.00000000, 0.00039397, 0.00000000) + NUMERI(C )=( -0.07919617, -0.07852985, 0.15772602, 0.00000000, 0.00039394, 0.00000000) + ANALYT(F )=( 1.28947955, 1.28884696, -2.57832651, 0.00000000, -0.00018491, 0.00000000) + NUMERI(F )=( 1.28947960, 1.28884701, -2.57832662, 0.00000000, -0.00018491, 0.00000000) + ANALYT(H )=( 0.93690890, -0.70151316, -0.23539574, 0.00000000, -0.70995376, 0.00000000) + NUMERI(H )=( 0.93690896, -0.70151319, -0.23539576, 0.00000000, -0.70995378, 0.00000000) + ANALYT(H )=( -0.29182405, 0.52729002, -0.23546597, -0.70981957, 0.35523594, -0.61502873) + NUMERI(H )=( -0.29182407, 0.52729006, -0.23546599, -0.70981961, 0.35523595, -0.61502875) + ANALYT(H )=( -0.29182405, 0.52729002, -0.23546597, 0.70981957, 0.35523594, 0.61502873) + NUMERI(H )=( -0.29182407, 0.52729006, -0.23546599, 0.70981961, 0.35523595, 0.61502875) +Atom( 1, 1)=( 0.00000000, 0.00000000, 0.00000000) +Atom( 2, 2)=( 0.00000000, 0.00000000, 2.61349104) +Atom( 3, 3)=( 1.94263832, 0.00000000, -0.66140410) +Atom( 4, 4)=( -0.97131916, 1.68185613, -0.66140410) +Atom( 5, 5)=( -0.97131916, -1.68185613, -0.66140410) +====> Electronic contribution to EFG in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ---------------------------------------------------------------------------------- +EFG-elec(C )=( -0.07907265, -0.07840635, 0.15747901, 0.00000000, 0.00039273, 0.00000000) +EFG-rhoS(C )=( -0.00018324, -0.00018332, 0.00036655, 0.00000000, -0.00000003, 0.00000000) +EFG-tot (C )=( -0.07925589, -0.07858967, 0.15784556, 0.00000000, 0.00039270, 0.00000000) +EFG-elec(F )=( 1.28947287, 1.28884080, -2.57831367, 0.00000000, -0.00017792, 0.00000000) +EFG-rhoS(F )=( -0.00061891, -0.00061868, 0.00123759, 0.00000000, 0.00000006, 0.00000000) +EFG-tot (F )=( 1.28885396, 1.28822212, -2.57707608, 0.00000000, -0.00017786, 0.00000000) +EFG-elec(H )=( 0.93672011, -0.70135266, -0.23536745, 0.00000000, -0.70978900, 0.00000000) +EFG-rhoS(H )=( 0.00017412, -0.00015703, -0.00001709, 0.00000000, -0.00016241, 0.00000000) +EFG-tot (H )=( 0.93689423, -0.70150969, -0.23538454, 0.00000000, -0.70995141, 0.00000000) +EFG-elec(H )=( -0.29175084, 0.52718839, -0.23543755, -0.70966819, 0.35515352, -0.61488603) +EFG-rhoS(H )=( -0.00007424, 0.00009134, -0.00001710, -0.00014348, 0.00008127, -0.00014071) +EFG-tot (H )=( -0.29182508, 0.52727973, -0.23545465, -0.70981167, 0.35523479, -0.61502674) +EFG-elec(H )=( -0.29175084, 0.52718839, -0.23543755, 0.70966819, 0.35515352, 0.61488603) +EFG-rhoS(H )=( -0.00007424, 0.00009134, -0.00001710, 0.00014348, 0.00008127, 0.00014071) +EFG-tot (H )=( -0.29182508, 0.52727973, -0.23545465, 0.70981167, 0.35523479, 0.61502674) + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 1 C 0.00000 0.00000 0.00000 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.306317 0.306913 -0.613230 0.000000 0.000154 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.613230 0.306913 0.306317 0.000972 + + -0.000168 0.000000 1.000000 + 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000168 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 2 F 0.00000 0.00000 2.61349 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 1.657751 1.657066 -3.314817 0.000000 -0.000124 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -3.314817 1.657751 1.657066 0.000206 + + 0.000025 1.000000 0.000000 + 0.000000 0.000000 1.000000 + 1.000000 -0.000025 0.000000 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 3 H 1.94264 0.00000 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + -0.263564 0.168923 0.094641 0.000000 0.140661 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312196 0.168923 0.143273 0.082158 + + 0.945106 0.000000 0.326763 + 0.000000 1.000000 0.000000 + -0.326763 0.000000 0.945106 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 4 H -0.97132 1.68186 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.061102 -0.155566 0.094465 0.187589 -0.070617 0.121830 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312572 0.169393 0.143179 0.083867 + + -0.472620 0.867409 -0.155667 + 0.818376 0.497523 0.287633 + -0.326943 -0.008546 0.945005 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 5 H -0.97132 -1.68186 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.061102 -0.155566 0.094465 -0.187589 -0.070617 -0.121830 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312572 0.169393 0.143179 0.083867 + + 0.472620 0.867409 -0.155667 + 0.818376 -0.497523 -0.287633 + 0.326943 -0.008546 0.945005 + + + Task times cpu: 60.5s wall: 67.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 541 541 7.33e+05 1146 4.63e+04 0 0 1058 +number of processes/call 1.00e+00 1.62e+00 1.01e+00 0.00e+00 0.00e+00 +bytes total: 3.13e+07 2.57e+06 1.93e+07 0.00e+00 0.00e+00 8.46e+03 +bytes remote: 7.36e+06 7.40e+05 1.02e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 249768 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 31 105 + current total bytes 0 0 + maximum total bytes 1790880 22531168 + maximum total K-bytes 1791 22532 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 60.5s wall: 68.1s diff --git a/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw b/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw new file mode 100644 index 0000000000..da77084d2e --- /dev/null +++ b/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.nw @@ -0,0 +1,38 @@ +echo + +start ch3f_cosmo_efg_2 +title ch3f_cosmo_efg_2 + +geometry noautoz units angstrom nocenter +symmetry c1 +c +1.00000000 +3.00000000 +5.00000000 +f +1.00000000 +3.00000000 +6.38300000 +h +2.02800000 +3.00000000 +4.65000000 +h +0.48600000 +3.89000000 +4.65000000 +h +0.48600000 +2.11000000 +4.65000000 +end + +BASIS "ao basis" PRINT +* library 6-311G +END + +charge 0 + +dft + direct + xc b3lyp +end + +cosmo + dielec 78 +end + +relativistic + zora on +end + +property + efieldgradz4 +end + +task dft property diff --git a/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.out b/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.out new file mode 100644 index 0000000000..fbe5692906 --- /dev/null +++ b/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.out @@ -0,0 +1,1144 @@ + argument 1 = ch3f_cosmo_efg_2.nw + + + +============================== echo of input deck ============================== +echo + +start ch3f_cosmo_efg_2 +title ch3f_cosmo_efg_2 + +geometry noautoz units angstrom nocenter +symmetry c1 +c +1.00000000 +3.00000000 +5.00000000 +f +1.00000000 +3.00000000 +6.38300000 +h +2.02800000 +3.00000000 +4.65000000 +h +0.48600000 +3.89000000 +4.65000000 +h +0.48600000 +2.11000000 +4.65000000 +end + +BASIS "ao basis" PRINT +* library 6-311G +END + +charge 0 + +dft + direct + xc b3lyp +end + +cosmo + dielec 78 +end + +relativistic + zora on +end + +property + efieldgradz4 +end + +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + 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 = orion + program = ../../../bin/LINUX64/nwchem + date = Sat May 4 12:50:31 2013 + + compiled = Sat_May_04_12:13:36_2013 + source = /home/niri/nwchem/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 + input = ch3f_cosmo_efg_2.nw + prefix = ch3f_cosmo_efg_2. + data base = ./ch3f_cosmo_efg_2.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + ch3f_cosmo_efg_2 + ---------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 1.00000000 3.00000000 5.00000000 + 2 f 9.0000 1.00000000 3.00000000 6.38300000 + 3 h 1.0000 2.02800000 3.00000000 4.65000000 + 4 h 1.0000 0.48600000 3.89000000 4.65000000 + 5 h 1.0000 0.48600000 2.11000000 4.65000000 + + Atomic Mass + ----------- + + c 12.000000 + f 18.998400 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 37.4174025949 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 34.0150677944 102.0452033833 191.6125460640 + + + XYZ format geometry + ------------------- + 5 + geometry + c 1.00000000 3.00000000 5.00000000 + f 1.00000000 3.00000000 6.38300000 + h 2.02800000 3.00000000 4.65000000 + h 0.48600000 3.89000000 4.65000000 + h 0.48600000 2.11000000 4.65000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 f | 1 c | 2.61349 | 1.38300 + 3 h | 1 c | 2.05214 | 1.08595 + 4 h | 1 c | 2.05172 | 1.08572 + 5 h | 1 c | 2.05172 | 1.08572 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 f | 1 c | 3 h | 108.80 + 2 f | 1 c | 4 h | 108.81 + 2 f | 1 c | 5 h | 108.81 + 3 h | 1 c | 4 h | 110.14 + 3 h | 1 c | 5 h | 110.14 + 4 h | 1 c | 5 h | 110.12 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311G on all atoms + + + NWChem Property Module + ---------------------- + + + ch3f_cosmo_efg_2 + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + ch3f_cosmo_efg_2 + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + 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 + + f (Fluorine) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.14271000E+04 0.001801 + 1 S 1.72235000E+03 0.013742 + 1 S 3.95746000E+02 0.068133 + 1 S 1.15139000E+02 0.233325 + 1 S 3.36026000E+01 0.589086 + 1 S 4.91901000E+00 0.299505 + + 2 S 5.54441000E+01 0.114536 + 2 S 1.26323000E+01 0.920512 + 2 S 3.71756000E+00 -0.003378 + + 3 P 5.54441000E+01 0.035461 + 3 P 1.26323000E+01 0.237451 + 3 P 3.71756000E+00 0.820458 + + 4 S 1.16545000E+00 1.000000 + + 5 P 1.16545000E+00 1.000000 + + 6 S 3.21892000E-01 1.000000 + + 7 P 3.21892000E-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 + ---------------- ------------------------------ ------ --------------------- + c 6-311G 7 13 4s3p + f 6-311G 7 13 4s3p + h 6-311G 3 3 3s + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.00 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.98718 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 6.000 2.000 + 2 9.000 1.720 + 3 1.000 1.300 + 4 1.000 1.300 + 5 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 1.88972599 5.66917797 9.44862994 2.000 + 2 1.88972599 5.66917797 12.06212099 1.720 + 3 3.83236430 5.66917797 8.78722585 1.300 + 4 0.91840683 7.35103410 8.78722585 1.300 + 5 0.91840683 3.98732184 8.78722585 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 18, 46 ) 46 + 2 ( 16, 64 ) 64 + 3 ( 12, 32 ) 32 + 4 ( 11, 34 ) 34 + 5 ( 11, 34 ) 34 + number of -cosmo- surface points = 68 + molecular surface = 53.244 angstrom**2 + molecular volume = 29.890 angstrom**3 + G(cav/disp) = 1.126 kcal/mol + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 35 + number of shells: 23 + Convergence on energy requested: 1.00D-07 + 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: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 70 7.0 590 + f 0.50 70 7.0 590 + h 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 320 + 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 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + + Read atomic ZORA corrections from ./ch3f_cosmo_efg_2.zora_sf + + dft_zora_read: failed to open./ch3f_cosmo_efg_2.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + dft_scf: ofinite= F + + Grid_pts file = ./ch3f_cosmo_efg_2.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 18 Max. recs in file = 19900 + + + Wrote atomic ZORA corrections to ./ch3f_cosmo_efg_2.zora_sf + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + + Non-variational initial energy + ------------------------------ + + Total energy = -139.229769 + 1-e energy = -264.952728 + 2-e energy = 88.305556 + HOMO = -0.441631 + LUMO = 0.112239 + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 + Grid integrated density: 17.999997618038 + Requested integration accuracy: 0.10E-06 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.88 12883771 + Stack Space remaining (MW): 13.10 13104387 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -139.8592336031 -1.77D+02 1.76D-02 7.94D-01 2.3 + Grid integrated density: 17.999997663385 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -139.8497359924 9.50D-03 1.16D-02 6.49D-01 2.7 + d= 0,ls=0.0,diis 3 -139.8988987635 -4.92D-02 2.85D-03 1.15D-01 3.0 + d= 0,ls=0.0,diis 4 -139.9067388535 -7.84D-03 6.50D-04 1.77D-03 3.4 + d= 0,ls=0.0,diis 5 -139.9069238312 -1.85D-04 1.50D-04 1.02D-04 3.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -139.9069342000 -1.04D-05 7.87D-06 2.25D-07 4.2 + d= 0,ls=0.0,diis 7 -139.9069342227 -2.27D-08 5.74D-07 3.91D-10 4.5 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.88 12883477 + Stack Space remaining (MW): 13.10 13104387 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -139.9118309159 -4.90D-03 2.63D-03 1.97D-03 4.9 + d= 0,ls=0.0,diis 2 -139.9123669897 -5.36D-04 4.96D-04 1.56D-03 5.3 + d= 0,ls=0.0,diis 3 -139.9124696743 -1.03D-04 1.52D-04 2.28D-04 5.7 + d= 0,ls=0.0,diis 4 -139.9124833150 -1.36D-05 4.59D-05 4.97D-06 6.1 + d= 0,ls=0.0,diis 5 -139.9124837363 -4.21D-07 1.56D-05 1.64D-06 6.5 + d= 0,ls=0.0,diis 6 -139.9124839293 -1.93D-07 6.79D-07 1.18D-09 6.9 + d= 0,ls=0.0,diis 7 -139.9124839298 -5.74D-10 4.91D-08 5.07D-12 7.3 + + Commencing ZORA Property Calculations + ------------------------------------- + +(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) + ==> nlist= 5 +xyz_EFG( 1)=( 1.88972599, 5.66917797, 9.44862994) +zora-efg( 4, 1, 1, 1, 1)=( -0.07919628, -0.07919628) +zora-efg( 4, 1, 2, 1, 2)=( -0.07852989, -0.07852989) +zora-efg( 4, 1, 3, 1, 3)=( 0.15772617, 0.15772617) +zora-efg( 4, 1, 4, 1, 4)=( 0.00000000, 0.00000000) +zora-efg( 4, 1, 5, 1, 5)=( 0.00039394, 0.00039394) +zora-efg( 4, 1, 6, 1, 6)=( 0.00000000, 0.00000000) +xyz_EFG( 2)=( 1.88972599, 5.66917797, 12.06212099) +zora-efg( 4, 2, 1, 1, 7)=( 1.28947927, 1.28947927) +zora-efg( 4, 2, 2, 1, 8)=( 1.28884782, 1.28884782) +zora-efg( 4, 2, 3, 1, 9)=( -2.57832709, -2.57832709) +zora-efg( 4, 2, 4, 1, 10)=( 0.00000000, 0.00000000) +zora-efg( 4, 2, 5, 1, 11)=( -0.00018491, -0.00018491) +zora-efg( 4, 2, 6, 1, 12)=( 0.00000000, 0.00000000) +xyz_EFG( 3)=( 3.83236430, 5.66917797, 8.78722585) +zora-efg( 4, 3, 1, 1, 13)=( 0.93690896, 0.93690896) +zora-efg( 4, 3, 2, 1, 14)=( -0.70151319, -0.70151319) +zora-efg( 4, 3, 3, 1, 15)=( -0.23539576, -0.23539576) +zora-efg( 4, 3, 4, 1, 16)=( 0.00000000, 0.00000000) +zora-efg( 4, 3, 5, 1, 17)=( -0.70995378, -0.70995378) +zora-efg( 4, 3, 6, 1, 18)=( 0.00000000, 0.00000000) +xyz_EFG( 4)=( 0.91840683, 7.35103410, 8.78722585) +zora-efg( 4, 4, 1, 1, 19)=( -0.29182407, -0.29182407) +zora-efg( 4, 4, 2, 1, 20)=( 0.52729006, 0.52729006) +zora-efg( 4, 4, 3, 1, 21)=( -0.23546599, -0.23546599) +zora-efg( 4, 4, 4, 1, 22)=( -0.70981961, -0.70981961) +zora-efg( 4, 4, 5, 1, 23)=( 0.35523595, 0.35523595) +zora-efg( 4, 4, 6, 1, 24)=( -0.61502875, -0.61502875) +xyz_EFG( 5)=( 0.91840683, 3.98732184, 8.78722585) +zora-efg( 4, 5, 1, 1, 25)=( -0.29182407, -0.29182407) +zora-efg( 4, 5, 2, 1, 26)=( 0.52729006, 0.52729006) +zora-efg( 4, 5, 3, 1, 27)=( -0.23546599, -0.23546599) +zora-efg( 4, 5, 4, 1, 28)=( 0.70981961, 0.70981961) +zora-efg( 4, 5, 5, 1, 29)=( 0.35523595, 0.35523595) +zora-efg( 4, 5, 6, 1, 30)=( 0.61502875, 0.61502875) +xyz_EFG( 1)=( 1.88972599, 5.66917797, 9.44862994) +zora-efg( 3, 1, 1, 1, 31)=( -0.00018324, -0.00018324) +zora-efg( 3, 1, 2, 1, 32)=( -0.00018332, -0.00018332) +zora-efg( 3, 1, 3, 1, 33)=( 0.00036655, 0.00036655) +zora-efg( 3, 1, 4, 1, 34)=( 0.00000000, 0.00000000) +zora-efg( 3, 1, 5, 1, 35)=( -0.00000003, -0.00000003) +zora-efg( 3, 1, 6, 1, 36)=( 0.00000000, 0.00000000) +xyz_EFG( 2)=( 1.88972599, 5.66917797, 12.06212099) +zora-efg( 3, 2, 1, 1, 37)=( -0.00061891, -0.00061891) +zora-efg( 3, 2, 2, 1, 38)=( -0.00061868, -0.00061868) +zora-efg( 3, 2, 3, 1, 39)=( 0.00123759, 0.00123759) +zora-efg( 3, 2, 4, 1, 40)=( 0.00000000, 0.00000000) +zora-efg( 3, 2, 5, 1, 41)=( 0.00000006, 0.00000006) +zora-efg( 3, 2, 6, 1, 42)=( 0.00000000, 0.00000000) +xyz_EFG( 3)=( 3.83236430, 5.66917797, 8.78722585) +zora-efg( 3, 3, 1, 1, 43)=( 0.00017412, 0.00017412) +zora-efg( 3, 3, 2, 1, 44)=( -0.00015703, -0.00015703) +zora-efg( 3, 3, 3, 1, 45)=( -0.00001709, -0.00001709) +zora-efg( 3, 3, 4, 1, 46)=( 0.00000000, 0.00000000) +zora-efg( 3, 3, 5, 1, 47)=( -0.00016241, -0.00016241) +zora-efg( 3, 3, 6, 1, 48)=( 0.00000000, 0.00000000) +xyz_EFG( 4)=( 0.91840683, 7.35103410, 8.78722585) +zora-efg( 3, 4, 1, 1, 49)=( -0.00007424, -0.00007424) +zora-efg( 3, 4, 2, 1, 50)=( 0.00009134, 0.00009134) +zora-efg( 3, 4, 3, 1, 51)=( -0.00001710, -0.00001710) +zora-efg( 3, 4, 4, 1, 52)=( -0.00014348, -0.00014348) +zora-efg( 3, 4, 5, 1, 53)=( 0.00008127, 0.00008127) +zora-efg( 3, 4, 6, 1, 54)=( -0.00014071, -0.00014071) +xyz_EFG( 5)=( 0.91840683, 3.98732184, 8.78722585) +zora-efg( 3, 5, 1, 1, 55)=( -0.00007424, -0.00007424) +zora-efg( 3, 5, 2, 1, 56)=( 0.00009134, 0.00009134) +zora-efg( 3, 5, 3, 1, 57)=( -0.00001710, -0.00001710) +zora-efg( 3, 5, 4, 1, 58)=( 0.00014348, 0.00014348) +zora-efg( 3, 5, 5, 1, 59)=( 0.00008127, 0.00008127) +zora-efg( 3, 5, 6, 1, 60)=( 0.00014071, 0.00014071) + + Wrote ZORA EFGZ4 data to ./ch3f_cosmo_efg_2.zora_efgz4 + + + + Total DFT energy = -139.912483929841 + One electron energy = -266.950970315512 + Coulomb energy = 106.617375522105 + Exchange-Corr. energy = -17.060627910445 + Nuclear repulsion energy = 37.417402594906 + + Scaling correction = 0.058191735672 + + Numeric. integr. density = 18.000000076322 + + Total iterative time = 61.1s + + + COSMO solvation results + ----------------------- + + gas phase energy = -139.9069342227 + sol phase energy = -139.9124839298 + (electrostatic) solvation energy = 0.0055497071 ( 3.48 kcal/mol) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.466818D+01 + MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.551585 2 F s 15 0.468388 2 F s + + Vector 2 Occ=2.000000D+00 E=-1.023553D+01 + MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564336 1 C s 2 0.462596 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.197930D+00 + MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.577990 2 F s 23 0.459166 2 F s + 15 -0.193554 2 F s + + Vector 4 Occ=2.000000D+00 E=-7.002457D-01 + MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.467548 1 C s 10 0.310239 1 C s + 23 -0.219817 2 F s 19 -0.191614 2 F s + 2 -0.166648 1 C s + + Vector 5 Occ=2.000000D+00 E=-4.838723D-01 + MO Center= 9.9D-01, 3.0D+00, 5.9D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.355007 2 F pz 26 0.327794 2 F pz + 18 0.249192 2 F pz 9 -0.244306 1 C pz + 5 -0.156020 1 C pz + + Vector 6 Occ=2.000000D+00 E=-4.831914D-01 + MO Center= 8.9D-01, 3.0D+00, 5.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.273257 2 F py 8 0.266547 1 C py + 25 0.245356 2 F py 17 0.192706 2 F py + 12 0.173061 1 C py 4 0.168838 1 C py + + Vector 7 Occ=2.000000D+00 E=-4.831855D-01 + MO Center= 1.1D+00, 3.0D+00, 5.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.273004 2 F px 7 0.266369 1 C px + 24 0.245127 2 F px 16 0.192525 2 F px + 11 0.172712 1 C px 3 0.168697 1 C px + + Vector 8 Occ=2.000000D+00 E=-3.430139D-01 + MO Center= 1.1D+00, 3.0D+00, 5.7D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.380206 2 F px 20 0.355805 2 F px + 16 0.257762 2 F px 28 -0.223829 3 H s + 7 -0.204375 1 C px + + Vector 9 Occ=2.000000D+00 E=-3.430083D-01 + MO Center= 8.7D-01, 3.0D+00, 5.7D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.380175 2 F py 21 0.355761 2 F py + 17 0.257731 2 F py 8 -0.204446 1 C py + 31 -0.193829 4 H s 34 0.193828 5 H s + + Vector 10 Occ=0.000000D+00 E= 6.235970D-02 + MO Center= 1.0D+00, 3.0D+00, 4.6D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.816727 1 C s 29 -0.913419 3 H s + 32 -0.911735 4 H s 35 -0.911735 5 H s + 13 -0.504417 1 C pz 6 0.183946 1 C s + + Vector 11 Occ=0.000000D+00 E= 1.022266D-01 + MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.057958 1 C pz 23 -0.824559 2 F s + 10 0.816246 1 C s 26 0.498695 2 F pz + 9 0.274399 1 C pz 22 0.212018 2 F pz + 6 0.194625 1 C s 19 -0.170397 2 F s + 32 -0.168533 4 H s 35 -0.168533 5 H s + + Vector 12 Occ=0.000000D+00 E= 1.212783D-01 + MO Center= 1.7D+00, 3.0D+00, 4.5D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.983862 3 H s 11 -1.078160 1 C px + 32 -0.992379 4 H s 35 -0.992382 5 H s + 7 -0.254297 1 C px 3 -0.176533 1 C px + + Vector 13 Occ=0.000000D+00 E= 1.213782D-01 + MO Center= 2.7D-01, 3.0D+00, 4.5D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.718656 4 H s 35 -1.718654 5 H s + 12 -1.079355 1 C py 8 -0.254227 1 C py + 4 -0.176517 1 C py + + Vector 14 Occ=0.000000D+00 E= 3.140557D-01 + MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.587838 1 C py 31 -1.134115 4 H s + 34 1.134115 5 H s 25 -0.270082 2 F py + 32 0.176792 4 H s 35 -0.176792 5 H s + + Vector 15 Occ=0.000000D+00 E= 3.143012D-01 + MO Center= 7.8D-01, 3.0D+00, 5.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.587520 1 C px 28 -1.311026 3 H s + 31 0.654097 4 H s 34 0.654097 5 H s + 24 -0.270040 2 F px 29 0.204143 3 H s + + Vector 16 Occ=0.000000D+00 E= 4.333240D-01 + MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.221370 1 C pz 9 -0.789805 1 C pz + 6 -0.519701 1 C s 28 0.413894 3 H s + 31 0.411454 4 H s 34 0.411454 5 H s + 10 -0.375028 1 C s 23 -0.310865 2 F s + 5 -0.269676 1 C pz 22 -0.234981 2 F pz + + Vector 17 Occ=0.000000D+00 E= 4.844612D-01 + MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.797862 1 C s 28 -1.161993 3 H s + 31 -1.164852 4 H s 34 -1.164852 5 H s + 9 -0.472635 1 C pz 23 -0.438601 2 F s + 29 0.257853 3 H s 32 0.258125 4 H s + 35 0.258125 5 H s 13 0.208620 1 C pz + + Vector 18 Occ=0.000000D+00 E= 5.662026D-01 + MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.917922 1 C py 32 -1.676569 4 H s + 35 1.676572 5 H s 8 -1.045109 1 C py + 31 0.459889 4 H s 34 -0.459890 5 H s + 4 -0.273537 1 C py + + Vector 19 Occ=0.000000D+00 E= 5.662386D-01 + MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.935907 3 H s 11 1.919202 1 C px + 7 -1.045011 1 C px 32 0.967339 4 H s + 35 0.967333 5 H s 28 0.529525 3 H s + 3 -0.273536 1 C px 31 -0.265361 4 H s + 34 -0.265360 5 H s + + + center of mass + -------------- + x = 1.88972599 y = 5.66917797 z = 10.84927025 + + moments of inertia (a.u.) + ------------------ + 70.045742832072 0.000000000000 0.000000000000 + 0.000000000000 70.049255463773 0.000000000000 + 0.000000000000 0.000000000000 11.406609230869 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.000944 -17.008006 -17.008006 34.015068 + 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 + 1 0 0 1 -0.985076 -96.298811 -96.298811 191.612546 + + 2 2 0 0 -8.700982 -39.320452 -39.320452 69.939923 + 2 1 1 0 -0.005353 -96.421413 -96.421413 192.837473 + 2 1 0 1 -1.871281 -181.983245 -181.983245 362.095208 + 2 0 2 0 -8.697868 -296.433784 -296.433784 584.169699 + 2 0 1 1 -5.584569 -545.935097 -545.935097 1086.285624 + 2 0 0 2 -30.226519 -1053.492522 -1053.492522 2076.758525 + + + ZORA EFG-Z4 + ----------- + + + ----------------------- + Electric field gradient + ----------------------- + + 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 1 C 1.88973 5.66918 9.44863 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.306377 0.306973 -0.613350 0.000000 0.000155 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.613350 0.306973 0.306377 0.000972 + + -0.000169 0.000000 1.000000 + 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000169 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 2 F 1.88973 5.66918 12.06212 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 1.658376 1.657691 -3.316067 0.000000 -0.000131 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -3.316067 1.658376 1.657691 0.000207 + + 0.000026 1.000000 0.000001 + 0.000000 -0.000001 1.000000 + 1.000000 -0.000026 0.000000 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 3 H 3.83236 5.66918 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + -0.263549 0.168919 0.094630 0.000000 0.140658 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312183 0.168919 0.143263 0.082183 + + 0.945102 0.000000 0.326776 + 0.000000 1.000000 0.000000 + -0.326776 0.000000 0.945102 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 4 H 0.91841 7.35103 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.061103 -0.155556 0.094453 0.187581 -0.070616 0.121828 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312559 0.169390 0.143169 0.083891 + + -0.472618 0.867408 -0.155677 + 0.818372 0.497524 0.287642 + -0.326956 -0.008543 0.945001 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 5 H 0.91841 3.98732 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.061103 -0.155556 0.094453 -0.187581 -0.070616 -0.121828 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312559 0.169390 0.143169 0.083891 + + 0.472618 0.867408 -0.155677 + 0.818372 -0.497524 -0.287642 + 0.326956 -0.008543 0.945001 + + + ----------------------- + Z4-Electric field gradient + ----------------------- + + 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 + + nat_slc= 5 +In hnd_efgmap_z4:: atomnr( 1)= 1 +In hnd_efgmap_z4:: atomnr( 2)= 2 +In hnd_efgmap_z4:: atomnr( 3)= 3 +In hnd_efgmap_z4:: atomnr( 4)= 4 +In hnd_efgmap_z4:: atomnr( 5)= 5 + + Read ZORA EFGZ4 data from ./ch3f_cosmo_efg_2.zora_efgz4 + +Atom( 1, 1)=( 1.88972599, 5.66917797, 9.44862994) +Atom( 2, 2)=( 1.88972599, 5.66917797, 12.06212099) +Atom( 3, 3)=( 3.83236430, 5.66917797, 8.78722585) +Atom( 4, 4)=( 0.91840683, 7.35103410, 8.78722585) +Atom( 5, 5)=( 0.91840683, 3.98732184, 8.78722585) +====> Electronic contribution to EFG in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ---------------------------------------------------------------------------------- + ANALYT(C )=( -0.07919630, -0.07852998, 0.15772627, 0.00000000, 0.00039397, 0.00000000) + NUMERI(C )=( -0.07919628, -0.07852989, 0.15772617, 0.00000000, 0.00039394, 0.00000000) + ANALYT(F )=( 1.28947955, 1.28884696, -2.57832651, 0.00000000, -0.00018491, 0.00000000) + NUMERI(F )=( 1.28947927, 1.28884782, -2.57832709, 0.00000000, -0.00018491, 0.00000000) + ANALYT(H )=( 0.93690890, -0.70151316, -0.23539574, 0.00000000, -0.70995376, 0.00000000) + NUMERI(H )=( 0.93690896, -0.70151319, -0.23539576, 0.00000000, -0.70995378, 0.00000000) + ANALYT(H )=( -0.29182405, 0.52729002, -0.23546597, -0.70981957, 0.35523594, -0.61502873) + NUMERI(H )=( -0.29182407, 0.52729006, -0.23546599, -0.70981961, 0.35523595, -0.61502875) + ANALYT(H )=( -0.29182405, 0.52729002, -0.23546597, 0.70981957, 0.35523594, 0.61502873) + NUMERI(H )=( -0.29182407, 0.52729006, -0.23546599, 0.70981961, 0.35523595, 0.61502875) +Atom( 1, 1)=( 1.88972599, 5.66917797, 9.44862994) +Atom( 2, 2)=( 1.88972599, 5.66917797, 12.06212099) +Atom( 3, 3)=( 3.83236430, 5.66917797, 8.78722585) +Atom( 4, 4)=( 0.91840683, 7.35103410, 8.78722585) +Atom( 5, 5)=( 0.91840683, 3.98732184, 8.78722585) +====> Electronic contribution to EFG in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ---------------------------------------------------------------------------------- +EFG-elec(C )=( -0.07907265, -0.07840635, 0.15747901, 0.00000000, 0.00039273, 0.00000000) +EFG-rhoS(C )=( -0.00018324, -0.00018332, 0.00036655, 0.00000000, -0.00000003, 0.00000000) +EFG-tot (C )=( -0.07925589, -0.07858967, 0.15784556, 0.00000000, 0.00039270, 0.00000000) +EFG-elec(F )=( 1.28947287, 1.28884080, -2.57831367, 0.00000000, -0.00017792, 0.00000000) +EFG-rhoS(F )=( -0.00061891, -0.00061868, 0.00123759, 0.00000000, 0.00000006, 0.00000000) +EFG-tot (F )=( 1.28885396, 1.28822212, -2.57707608, 0.00000000, -0.00017786, 0.00000000) +EFG-elec(H )=( 0.93672011, -0.70135266, -0.23536745, 0.00000000, -0.70978900, 0.00000000) +EFG-rhoS(H )=( 0.00017412, -0.00015703, -0.00001709, 0.00000000, -0.00016241, 0.00000000) +EFG-tot (H )=( 0.93689423, -0.70150969, -0.23538454, 0.00000000, -0.70995141, 0.00000000) +EFG-elec(H )=( -0.29175084, 0.52718839, -0.23543755, -0.70966819, 0.35515352, -0.61488603) +EFG-rhoS(H )=( -0.00007424, 0.00009134, -0.00001710, -0.00014348, 0.00008127, -0.00014071) +EFG-tot (H )=( -0.29182508, 0.52727973, -0.23545465, -0.70981167, 0.35523479, -0.61502674) +EFG-elec(H )=( -0.29175084, 0.52718839, -0.23543755, 0.70966819, 0.35515352, 0.61488603) +EFG-rhoS(H )=( -0.00007424, 0.00009134, -0.00001710, 0.00014348, 0.00008127, 0.00014071) +EFG-tot (H )=( -0.29182508, 0.52727973, -0.23545465, 0.70981167, 0.35523479, 0.61502674) + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 1 C 1.88973 5.66918 9.44863 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.306317 0.306913 -0.613230 0.000000 0.000154 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.613230 0.306913 0.306317 0.000972 + + -0.000168 0.000000 1.000000 + 0.000000 1.000000 0.000000 + 1.000000 0.000000 0.000168 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 2 F 1.88973 5.66918 12.06212 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 1.657751 1.657066 -3.314817 0.000000 -0.000124 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -3.314817 1.657751 1.657066 0.000206 + + 0.000025 1.000000 0.000001 + 0.000000 -0.000001 1.000000 + 1.000000 -0.000025 0.000000 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 3 H 3.83236 5.66918 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + -0.263564 0.168923 0.094641 0.000000 0.140661 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312196 0.168923 0.143273 0.082158 + + 0.945106 0.000000 0.326763 + 0.000000 1.000000 0.000000 + -0.326763 0.000000 0.945106 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 4 H 0.91841 7.35103 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.061102 -0.155566 0.094465 0.187589 -0.070617 0.121830 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312572 0.169393 0.143179 0.083867 + + -0.472620 0.867409 -0.155667 + 0.818376 0.497523 0.287633 + -0.326943 -0.008546 0.945005 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 5 H 0.91841 3.98732 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.061102 -0.155566 0.094465 -0.187589 -0.070617 -0.121830 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.312572 0.169393 0.143179 0.083867 + + 0.472620 0.867409 -0.155667 + 0.818376 -0.497523 -0.287633 + 0.326943 -0.008546 0.945005 + + + Task times cpu: 63.2s wall: 69.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 541 541 8.58e+05 1147 5.15e+04 0 0 1075 +number of processes/call 1.00e+00 1.62e+00 1.01e+00 0.00e+00 0.00e+00 +bytes total: 3.54e+07 2.57e+06 2.04e+07 0.00e+00 0.00e+00 8.60e+03 +bytes remote: 8.33e+06 7.40e+05 1.02e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 249768 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 31 105 + current total bytes 0 0 + maximum total bytes 1790880 22531168 + maximum total K-bytes 1791 22532 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 63.2s wall: 70.1s diff --git a/QA/tests/ch3f_notrans_bq/bq_charges b/QA/tests/ch3f_notrans_bq/bq_charges new file mode 100644 index 0000000000..539b90a398 --- /dev/null +++ b/QA/tests/ch3f_notrans_bq/bq_charges @@ -0,0 +1,68 @@ + Bq 1.84775906502257 0.541196100146197 0.541196100146197 2.402225750307932E-003 + Bq 0.541196100146197 1.84775906502257 0.541196100146197 2.340440231936370E-003 + Bq 1.15470053837925 1.15470053837925 1.15470053837925 -2.229500828889751E-003 + Bq -1.84775906502257 0.541196100146197 0.541196100146197 1.251753089125840E-003 + Bq -1.84775906502257 -0.541196100146197 0.541196100146197 1.251752729896357E-003 + Bq 0.541196100146197 -1.84775906502257 0.541196100146197 2.340440248656548E-003 + Bq 1.84775906502257 -0.541196100146197 0.541196100146197 2.402232144015150E-003 + Bq 1.15470053837925 -1.15470053837925 1.15470053837925 -2.229499399085493E-003 + Bq 0.541196100146197 0.541196100146197 -1.84775906502257 5.691435832485188E-003 + Bq 0.541196100146197 1.84775906502257 -0.541196100146197 2.407522319053154E-003 + Bq 1.15470053837925 1.15470053837925 -1.15470053837925 4.098859895536265E-003 + Bq -0.541196100146197 0.541196100146197 -1.84775906502257 6.872528263116542E-003 + Bq -1.84775906502257 0.541196100146197 -0.541196100146197 4.342143168123500E-003 + Bq -0.541196100146197 -0.541196100146197 -1.84775906502257 6.872527593439298E-003 + Bq -1.84775906502257 -0.541196100146197 -0.541196100146197 4.342142600524549E-003 + Bq 0.541196100146197 -0.541196100146197 -1.84775906502257 5.691435494322854E-003 + Bq 0.541196100146197 -1.84775906502257 -0.541196100146197 2.407521411196576E-003 + Bq 1.15470053837925 -1.15470053837925 -1.15470053837925 4.098860107325336E-003 + Bq 0.465428653867602 0.465428653867602 2.97207282235261 -9.546031989698498E-003 + Bq 1.58907282235182 0.465428653867602 1.84842865386839 -1.042246107387843E-002 + Bq 0.465428653867602 1.58907282235182 1.84842865386839 -1.066014372638094E-002 + Bq 0.993042479524280 0.993042479524280 2.37604247952507 -1.153533707161643E-002 + Bq -0.465428653867602 0.465428653867602 2.97207282235261 -9.558150002409577E-003 + Bq -0.465428653867602 1.58907282235182 1.84842865386839 -1.057860241207540E-002 + Bq -1.58907282235182 0.465428653867602 1.84842865386839 -1.095568344503917E-002 + Bq -0.993042479524280 0.993042479524280 2.37604247952507 -1.161626614156083E-002 + Bq -0.465428653867602 -0.465428653867602 2.97207282235261 -9.558150003666936E-003 + Bq -1.58907282235182 -0.465428653867602 1.84842865386839 -1.095568353062446E-002 + Bq -0.465428653867602 -1.58907282235182 1.84842865386839 -1.057860250391407E-002 + Bq -0.993042479524280 -0.993042479524280 2.37604247952507 -1.161626621910469E-002 + Bq 0.465428653867602 -0.465428653867602 2.97207282235261 -9.546031938676208E-003 + Bq 0.465428653867602 -1.58907282235182 1.84842865386839 -1.066014349921333E-002 + Bq 1.58907282235182 -0.465428653867602 1.84842865386839 -1.042246069009446E-002 + Bq 0.993042479524280 -0.993042479524280 2.37604247952507 -1.153533680958867E-002 + Bq 2.22904334821125 0.351777452191907 1.777452191707953E-003 4.284974904853939E-003 + Bq 1.77855532241689 0.750555322416307 0.400555322416108 1.491749267005234E-003 + Bq 2.22904334821125 -0.351777452191907 1.777452191707953E-003 4.284976344113607E-003 + Bq 1.77855532241689 -0.750555322416307 0.400555322416108 1.491760140765194E-003 + Bq 1.37977745219249 0.351777452191908 -1.55104334821086 3.209514288487084E-003 + Bq 2.22904334821125 0.351777452191907 -0.701777452192107 4.680138714919202E-003 + Bq 1.37977745219249 1.20104334821066 -0.701777452192107 1.622423623804581E-003 + Bq 1.77855532241689 0.750555322416307 -1.10055532241651 4.584825216133325E-003 + Bq 1.37977745219249 -0.351777452191908 -1.55104334821086 3.209514404546292E-003 + Bq 1.37977745219249 -1.20104334821066 -0.701777452192107 1.622425573965948E-003 + Bq 2.22904334821125 -0.351777452191907 -0.701777452192107 4.680139247490079E-003 + Bq 1.77855532241689 -0.750555322416307 -1.10055532241651 4.584825824007589E-003 + Bq -0.162222547808386 2.09104334821117 1.777452191707953E-003 2.614530344880845E-003 + Bq -0.865777452192200 2.09104334821117 1.777452191707953E-003 4.493691842964546E-003 + Bq -1.71504334821096 1.24177745219241 1.777452191707953E-003 3.405807037640817E-003 + Bq -1.26455532241660 1.64055532241681 0.400555322416108 3.799853359020928E-003 + Bq -0.162222547808385 1.24177745219241 -1.55104334821086 2.279072849775047E-003 + Bq -0.162222547808386 2.09104334821117 -0.701777452192107 4.305354348860498E-003 + Bq 0.236555322416014 1.64055532241681 -1.10055532241651 1.956928110172396E-003 + Bq -0.865777452192201 1.24177745219241 -1.55104334821086 5.274528779024176E-003 + Bq -0.865777452192200 2.09104334821117 -0.701777452192107 4.671045598757887E-003 + Bq -1.71504334821096 1.24177745219241 -0.701777452192107 4.371801734843838E-003 + Bq -1.26455532241660 1.64055532241681 -1.10055532241651 4.942898768175527E-003 + Bq -1.71504334821096 -1.24177745219241 1.777452191707953E-003 3.405805847668528E-003 + Bq -0.865777452192200 -2.09104334821117 1.777452191707953E-003 4.493690287770890E-003 + Bq -1.26455532241660 -1.64055532241681 0.400555322416108 3.799852120341229E-003 + Bq -0.162222547808386 -2.09104334821117 1.777452191707953E-003 2.614528748047715E-003 + Bq -0.865777452192201 -1.24177745219241 -1.55104334821086 5.274527097879694E-003 + Bq -1.71504334821096 -1.24177745219241 -0.701777452192107 4.371800429616148E-003 + Bq -0.865777452192200 -2.09104334821117 -0.701777452192107 4.671043749552482E-003 + Bq -1.26455532241660 -1.64055532241681 -1.10055532241651 4.942897072592553E-003 + Bq -0.162222547808385 -1.24177745219241 -1.55104334821086 2.279069161052804E-003 + Bq -0.162222547808386 -2.09104334821117 -0.701777452192107 4.305352500413284E-003 + Bq 0.236555322416014 -1.64055532241681 -1.10055532241651 1.956924619041098E-003 diff --git a/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw b/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw new file mode 100644 index 0000000000..17b5e20ec8 --- /dev/null +++ b/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw @@ -0,0 +1,38 @@ +echo + +start ch3f_notrans_bq +title ch3f_notrans_bq + +geometry noautoz units angstrom nocenter +symmetry c1 +c 0.0 0.0 0.0 +f 0.0 0.0 1.383 +h 1.028 0.0 -0.350 +h -0.514 0.890 -0.350 +h -0.514 -0.890 -0.350 +end + +BASIS "ao basis" PRINT +* library 6-311G +END + +charge 0 + +dft + direct + xc b3lyp +end + +bq + load bq_charges +end + +relativistic + zora on +end + +property + efieldgradz4 +end + +task dft property diff --git a/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.out b/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.out new file mode 100644 index 0000000000..c89f063570 --- /dev/null +++ b/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.out @@ -0,0 +1,1179 @@ + argument 1 = ch3f_notrans_bq.nw + + + +============================== echo of input deck ============================== +echo + +start ch3f_notrans_bq +title ch3f_notrans_bq + +geometry noautoz units angstrom nocenter +symmetry c1 +c 0.0 0.0 0.0 +f 0.0 0.0 1.383 +h 1.028 0.0 -0.350 +h -0.514 0.890 -0.350 +h -0.514 -0.890 -0.350 +end + +BASIS "ao basis" PRINT +* library 6-311G +END + +charge 0 + +dft + direct + xc b3lyp +end + +bq + load bq_charges +end + +relativistic + zora on +end + +property + efieldgradz4 +end + +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + 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 = orion + program = ../../../bin/LINUX64/nwchem + date = Sat May 4 12:59:25 2013 + + compiled = Sat_May_04_12:13:36_2013 + source = /home/niri/nwchem/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 + input = ch3f_notrans_bq.nw + prefix = ch3f_notrans_bq. + data base = ./ch3f_notrans_bq.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + ch3f_notrans_bq + --------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 f 9.0000 0.00000000 0.00000000 1.38300000 + 3 h 1.0000 1.02800000 0.00000000 -0.35000000 + 4 h 1.0000 -0.51400000 0.89000000 -0.35000000 + 5 h 1.0000 -0.51400000 -0.89000000 -0.35000000 + + Atomic Mass + ----------- + + c 12.000000 + f 18.998400 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 37.4174025949 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 21.5372070918 + + + XYZ format geometry + ------------------- + 5 + geometry + c 0.00000000 0.00000000 0.00000000 + f 0.00000000 0.00000000 1.38300000 + h 1.02800000 0.00000000 -0.35000000 + h -0.51400000 0.89000000 -0.35000000 + h -0.51400000 -0.89000000 -0.35000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 f | 1 c | 2.61349 | 1.38300 + 3 h | 1 c | 2.05214 | 1.08595 + 4 h | 1 c | 2.05172 | 1.08572 + 5 h | 1 c | 2.05172 | 1.08572 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 f | 1 c | 3 h | 108.80 + 2 f | 1 c | 4 h | 108.81 + 2 f | 1 c | 5 h | 108.81 + 3 h | 1 c | 4 h | 110.14 + 3 h | 1 c | 5 h | 110.14 + 4 h | 1 c | 5 h | 110.12 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311G on all atoms + + + Successfully loaded bq information from bq_charges + + Bq Structure Information (Angstroms) + ------------------------------------ + Name: default + Number of centers: 68 + 1 Bq 1.84775906 0.54119610 0.54119610 charge 0.00240223 + 2 Bq 0.54119610 1.84775906 0.54119610 charge 0.00234044 + 3 Bq 1.15470054 1.15470054 1.15470054 charge -0.00222950 + 4 Bq -1.84775906 0.54119610 0.54119610 charge 0.00125175 + 5 Bq -1.84775906 -0.54119610 0.54119610 charge 0.00125175 + 6 Bq 0.54119610 -1.84775906 0.54119610 charge 0.00234044 + 7 Bq 1.84775906 -0.54119610 0.54119610 charge 0.00240223 + 8 Bq 1.15470054 -1.15470054 1.15470054 charge -0.00222950 + 9 Bq 0.54119610 0.54119610 -1.84775906 charge 0.00569144 + 10 Bq 0.54119610 1.84775906 -0.54119610 charge 0.00240752 + 11 Bq 1.15470054 1.15470054 -1.15470054 charge 0.00409886 + 12 Bq -0.54119610 0.54119610 -1.84775906 charge 0.00687253 + 13 Bq -1.84775906 0.54119610 -0.54119610 charge 0.00434214 + 14 Bq -0.54119610 -0.54119610 -1.84775906 charge 0.00687253 + 15 Bq -1.84775906 -0.54119610 -0.54119610 charge 0.00434214 + 16 Bq 0.54119610 -0.54119610 -1.84775906 charge 0.00569144 + 17 Bq 0.54119610 -1.84775906 -0.54119610 charge 0.00240752 + 18 Bq 1.15470054 -1.15470054 -1.15470054 charge 0.00409886 + 19 Bq 0.46542865 0.46542865 2.97207282 charge -0.00954603 + 20 Bq 1.58907282 0.46542865 1.84842865 charge -0.01042246 + 21 Bq 0.46542865 1.58907282 1.84842865 charge -0.01066014 + 22 Bq 0.99304248 0.99304248 2.37604248 charge -0.01153534 + 23 Bq -0.46542865 0.46542865 2.97207282 charge -0.00955815 + 24 Bq -0.46542865 1.58907282 1.84842865 charge -0.01057860 + 25 Bq -1.58907282 0.46542865 1.84842865 charge -0.01095568 + 26 Bq -0.99304248 0.99304248 2.37604248 charge -0.01161627 + 27 Bq -0.46542865 -0.46542865 2.97207282 charge -0.00955815 + 28 Bq -1.58907282 -0.46542865 1.84842865 charge -0.01095568 + 29 Bq -0.46542865 -1.58907282 1.84842865 charge -0.01057860 + 30 Bq -0.99304248 -0.99304248 2.37604248 charge -0.01161627 + 31 Bq 0.46542865 -0.46542865 2.97207282 charge -0.00954603 + 32 Bq 0.46542865 -1.58907282 1.84842865 charge -0.01066014 + 33 Bq 1.58907282 -0.46542865 1.84842865 charge -0.01042246 + 34 Bq 0.99304248 -0.99304248 2.37604248 charge -0.01153534 + 35 Bq 2.22904335 0.35177745 0.00177745 charge 0.00428497 + 36 Bq 1.77855532 0.75055532 0.40055532 charge 0.00149175 + 37 Bq 2.22904335 -0.35177745 0.00177745 charge 0.00428498 + 38 Bq 1.77855532 -0.75055532 0.40055532 charge 0.00149176 + 39 Bq 1.37977745 0.35177745 -1.55104335 charge 0.00320951 + 40 Bq 2.22904335 0.35177745 -0.70177745 charge 0.00468014 + 41 Bq 1.37977745 1.20104335 -0.70177745 charge 0.00162242 + 42 Bq 1.77855532 0.75055532 -1.10055532 charge 0.00458483 + 43 Bq 1.37977745 -0.35177745 -1.55104335 charge 0.00320951 + 44 Bq 1.37977745 -1.20104335 -0.70177745 charge 0.00162243 + 45 Bq 2.22904335 -0.35177745 -0.70177745 charge 0.00468014 + 46 Bq 1.77855532 -0.75055532 -1.10055532 charge 0.00458483 + 47 Bq -0.16222255 2.09104335 0.00177745 charge 0.00261453 + 48 Bq -0.86577745 2.09104335 0.00177745 charge 0.00449369 + 49 Bq -1.71504335 1.24177745 0.00177745 charge 0.00340581 + 50 Bq -1.26455532 1.64055532 0.40055532 charge 0.00379985 + 51 Bq -0.16222255 1.24177745 -1.55104335 charge 0.00227907 + 52 Bq -0.16222255 2.09104335 -0.70177745 charge 0.00430535 + 53 Bq 0.23655532 1.64055532 -1.10055532 charge 0.00195693 + 54 Bq -0.86577745 1.24177745 -1.55104335 charge 0.00527453 + 55 Bq -0.86577745 2.09104335 -0.70177745 charge 0.00467105 + 56 Bq -1.71504335 1.24177745 -0.70177745 charge 0.00437180 + 57 Bq -1.26455532 1.64055532 -1.10055532 charge 0.00494290 + 58 Bq -1.71504335 -1.24177745 0.00177745 charge 0.00340581 + 59 Bq -0.86577745 -2.09104335 0.00177745 charge 0.00449369 + 60 Bq -1.26455532 -1.64055532 0.40055532 charge 0.00379985 + 61 Bq -0.16222255 -2.09104335 0.00177745 charge 0.00261453 + 62 Bq -0.86577745 -1.24177745 -1.55104335 charge 0.00527453 + 63 Bq -1.71504335 -1.24177745 -0.70177745 charge 0.00437180 + 64 Bq -0.86577745 -2.09104335 -0.70177745 charge 0.00467104 + 65 Bq -1.26455532 -1.64055532 -1.10055532 charge 0.00494290 + 66 Bq -0.16222255 -1.24177745 -1.55104335 charge 0.00227907 + 67 Bq -0.16222255 -2.09104335 -0.70177745 charge 0.00430535 + 68 Bq 0.23655532 -1.64055532 -1.10055532 charge 0.00195692 + Total Bq charge: 8.587741551729144E-003 + + + NWChem Property Module + ---------------------- + + + ch3f_notrans_bq + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + ch3f_notrans_bq + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + 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 + + f (Fluorine) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.14271000E+04 0.001801 + 1 S 1.72235000E+03 0.013742 + 1 S 3.95746000E+02 0.068133 + 1 S 1.15139000E+02 0.233325 + 1 S 3.36026000E+01 0.589086 + 1 S 4.91901000E+00 0.299505 + + 2 S 5.54441000E+01 0.114536 + 2 S 1.26323000E+01 0.920512 + 2 S 3.71756000E+00 -0.003378 + + 3 P 5.54441000E+01 0.035461 + 3 P 1.26323000E+01 0.237451 + 3 P 3.71756000E+00 0.820458 + + 4 S 1.16545000E+00 1.000000 + + 5 P 1.16545000E+00 1.000000 + + 6 S 3.21892000E-01 1.000000 + + 7 P 3.21892000E-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 + ---------------- ------------------------------ ------ --------------------- + c 6-311G 7 13 4s3p + f 6-311G 7 13 4s3p + h 6-311G 3 3 3s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 35 + number of shells: 23 + Convergence on energy requested: 1.00D-07 + 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: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 70 7.0 590 + f 0.50 70 7.0 590 + h 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 320 + 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 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + + Read atomic ZORA corrections from ./ch3f_notrans_bq.zora_sf + + dft_zora_read: failed to open./ch3f_notrans_bq.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + dft_scf: ofinite= F + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + + Grid_pts file = ./ch3f_notrans_bq.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 18 Max. recs in file = 19890 + + + Wrote atomic ZORA corrections to ./ch3f_notrans_bq.zora_sf + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + + Non-variational initial energy + ------------------------------ + + Total energy = -139.227998 + 1-e energy = -264.892909 + 2-e energy = 88.305556 + HOMO = -0.447936 + LUMO = 0.094863 + + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 + Grid integrated density: 17.999997658500 + Requested integration accuracy: 0.10E-06 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.88 12883771 + Stack Space remaining (MW): 13.10 13104387 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -139.8488049592 -1.77D+02 1.83D-02 7.93D-01 2.3 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + Grid integrated density: 17.999997717524 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -139.8383869629 1.04D-02 1.22D-02 6.50D-01 2.6 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + d= 0,ls=0.0,diis 3 -139.8878105870 -4.94D-02 3.08D-03 1.25D-01 3.0 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + d= 0,ls=0.0,diis 4 -139.8963815513 -8.57D-03 7.11D-04 2.01D-03 3.4 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + d= 0,ls=0.0,diis 5 -139.8965903478 -2.09D-04 1.67D-04 1.15D-04 3.8 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + Resetting Diis + d= 0,ls=0.0,diis 6 -139.8966021029 -1.18D-05 8.95D-06 2.69D-07 4.1 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + d= 0,ls=0.0,diis 7 -139.8966021299 -2.70D-08 6.67D-07 5.21D-10 4.5 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + + Commencing ZORA Property Calculations + ------------------------------------- + +(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) + ==> nlist= 5 +xyz_EFG( 1)=( 0.00000000, 0.00000000, 0.00000000) +zora-efg( 4, 1, 1, 1, 1)=( -0.12894616, -0.12894616) +zora-efg( 4, 1, 2, 1, 2)=( -0.12884855, -0.12884855) +zora-efg( 4, 1, 3, 1, 3)=( 0.25779472, 0.25779472) +zora-efg( 4, 1, 4, 1, 4)=( 0.00000000, 0.00000000) +zora-efg( 4, 1, 5, 1, 5)=( 0.00000277, 0.00000277) +zora-efg( 4, 1, 6, 1, 6)=( 0.00000000, 0.00000000) +xyz_EFG( 2)=( 0.00000000, 0.00000000, 2.61349104) +zora-efg( 4, 2, 1, 1, 7)=( 1.44512567, 1.44512567) +zora-efg( 4, 2, 2, 1, 8)=( 1.44595466, 1.44595466) +zora-efg( 4, 2, 3, 1, 9)=( -2.89108033, -2.89108033) +zora-efg( 4, 2, 4, 1, 10)=( 0.00000000, 0.00000000) +zora-efg( 4, 2, 5, 1, 11)=( 0.00013248, 0.00013248) +zora-efg( 4, 2, 6, 1, 12)=( 0.00000000, 0.00000000) +xyz_EFG( 3)=( 1.94263832, 0.00000000, -0.66140410) +zora-efg( 4, 3, 1, 1, 13)=( 0.93491480, 0.93491480) +zora-efg( 4, 3, 2, 1, 14)=( -0.70082359, -0.70082359) +zora-efg( 4, 3, 3, 1, 15)=( -0.23409120, -0.23409120) +zora-efg( 4, 3, 4, 1, 16)=( 0.00000000, 0.00000000) +zora-efg( 4, 3, 5, 1, 17)=( -0.70296921, -0.70296921) +zora-efg( 4, 3, 6, 1, 18)=( 0.00000000, 0.00000000) +xyz_EFG( 4)=( -0.97131916, 1.68185613, -0.66140410) +zora-efg( 4, 4, 1, 1, 19)=( -0.29183822, -0.29183822) +zora-efg( 4, 4, 2, 1, 20)=( 0.52592614, 0.52592614) +zora-efg( 4, 4, 3, 1, 21)=( -0.23408792, -0.23408792) +zora-efg( 4, 4, 4, 1, 22)=( -0.70858111, -0.70858111) +zora-efg( 4, 4, 5, 1, 23)=( 0.35172295, 0.35172295) +zora-efg( 4, 4, 6, 1, 24)=( -0.60906929, -0.60906929) +xyz_EFG( 5)=( -0.97131916, -1.68185613, -0.66140410) +zora-efg( 4, 5, 1, 1, 25)=( -0.29183822, -0.29183822) +zora-efg( 4, 5, 2, 1, 26)=( 0.52592614, 0.52592614) +zora-efg( 4, 5, 3, 1, 27)=( -0.23408792, -0.23408792) +zora-efg( 4, 5, 4, 1, 28)=( 0.70858111, 0.70858111) +zora-efg( 4, 5, 5, 1, 29)=( 0.35172295, 0.35172295) +zora-efg( 4, 5, 6, 1, 30)=( 0.60906929, 0.60906929) +xyz_EFG( 1)=( 0.00000000, 0.00000000, 0.00000000) +zora-efg( 3, 1, 1, 1, 31)=( -0.00017707, -0.00017707) +zora-efg( 3, 1, 2, 1, 32)=( -0.00017709, -0.00017709) +zora-efg( 3, 1, 3, 1, 33)=( 0.00035416, 0.00035416) +zora-efg( 3, 1, 4, 1, 34)=( 0.00000000, 0.00000000) +zora-efg( 3, 1, 5, 1, 35)=( 0.00000001, 0.00000001) +zora-efg( 3, 1, 6, 1, 36)=( 0.00000000, 0.00000000) +xyz_EFG( 2)=( 0.00000000, 0.00000000, 2.61349104) +zora-efg( 3, 2, 1, 1, 37)=( -0.00067235, -0.00067235) +zora-efg( 3, 2, 2, 1, 38)=( -0.00067265, -0.00067265) +zora-efg( 3, 2, 3, 1, 39)=( 0.00134499, 0.00134499) +zora-efg( 3, 2, 4, 1, 40)=( 0.00000000, 0.00000000) +zora-efg( 3, 2, 5, 1, 41)=( -0.00000004, -0.00000004) +zora-efg( 3, 2, 6, 1, 42)=( 0.00000000, 0.00000000) +xyz_EFG( 3)=( 1.94263832, 0.00000000, -0.66140410) +zora-efg( 3, 3, 1, 1, 43)=( 0.00017410, 0.00017410) +zora-efg( 3, 3, 2, 1, 44)=( -0.00015702, -0.00015702) +zora-efg( 3, 3, 3, 1, 45)=( -0.00001708, -0.00001708) +zora-efg( 3, 3, 4, 1, 46)=( 0.00000000, 0.00000000) +zora-efg( 3, 3, 5, 1, 47)=( -0.00016247, -0.00016247) +zora-efg( 3, 3, 6, 1, 48)=( 0.00000000, 0.00000000) +xyz_EFG( 4)=( -0.97131916, 1.68185613, -0.66140410) +zora-efg( 3, 4, 1, 1, 49)=( -0.00007424, -0.00007424) +zora-efg( 3, 4, 2, 1, 50)=( 0.00009133, 0.00009133) +zora-efg( 3, 4, 3, 1, 51)=( -0.00001709, -0.00001709) +zora-efg( 3, 4, 4, 1, 52)=( -0.00014347, -0.00014347) +zora-efg( 3, 4, 5, 1, 53)=( 0.00008130, 0.00008130) +zora-efg( 3, 4, 6, 1, 54)=( -0.00014077, -0.00014077) +xyz_EFG( 5)=( -0.97131916, -1.68185613, -0.66140410) +zora-efg( 3, 5, 1, 1, 55)=( -0.00007424, -0.00007424) +zora-efg( 3, 5, 2, 1, 56)=( 0.00009133, 0.00009133) +zora-efg( 3, 5, 3, 1, 57)=( -0.00001709, -0.00001709) +zora-efg( 3, 5, 4, 1, 58)=( 0.00014347, 0.00014347) +zora-efg( 3, 5, 5, 1, 59)=( 0.00008130, 0.00008130) +zora-efg( 3, 5, 6, 1, 60)=( 0.00014077, 0.00014077) + + Wrote ZORA EFGZ4 data to ./ch3f_notrans_bq.zora_efgz4 + + + + Total DFT energy = -139.896602129938 + One electron energy = -266.608812103746 + Coulomb energy = 106.400011938194 + Exchange-Corr. energy = -17.047156770124 + Nuclear repulsion energy = 37.359354805738 + + Scaling correction = 0.058188204758 + + Numeric. integr. density = 18.000000080567 + + Total iterative time = 55.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.465911D+01 + MO Center= -9.3D-08, -3.3D-13, 1.4D+00, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.551586 2 F s 15 0.468397 2 F s + + Vector 2 Occ=2.000000D+00 E=-1.025829D+01 + MO Center= -9.7D-08, 2.2D-12, 1.4D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564345 1 C s 2 0.462593 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.188185D+00 + MO Center= -8.7D-05, -8.4D-11, 1.2D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.575480 2 F s 23 0.451159 2 F s + 15 -0.192246 2 F s + + Vector 4 Occ=2.000000D+00 E=-7.188370D-01 + MO Center= -2.6D-04, 2.7D-09, 1.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.465549 1 C s 10 0.313967 1 C s + 23 -0.211454 2 F s 19 -0.194270 2 F s + 2 -0.165985 1 C s + + Vector 5 Occ=2.000000D+00 E=-4.938148D-01 + MO Center= 1.4D-01, 8.9D-06, 2.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.290479 1 C px 20 0.223369 2 F px + 3 0.185198 1 C px 24 0.184235 2 F px + 11 0.178137 1 C px 28 0.164440 3 H s + 16 0.155352 2 F px + + Vector 6 Occ=2.000000D+00 E=-4.938030D-01 + MO Center= -1.4D-01, -8.9D-06, 2.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.290500 1 C py 21 0.223342 2 F py + 4 0.185213 1 C py 25 0.184227 2 F py + 12 0.177872 1 C py 17 0.155333 2 F py + + Vector 7 Occ=2.000000D+00 E=-4.785419D-01 + MO Center= 3.1D-05, -3.1D-09, 9.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.358859 2 F pz 26 0.306852 2 F pz + 9 -0.258769 1 C pz 18 0.250416 2 F pz + 23 0.163652 2 F s 5 -0.159196 1 C pz + + Vector 8 Occ=2.000000D+00 E=-3.419072D-01 + MO Center= 1.1D-01, 7.6D-06, 9.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.402656 2 F px 20 0.392446 2 F px + 16 0.282579 2 F px 28 -0.218745 3 H s + 7 -0.154597 1 C px + + Vector 9 Occ=2.000000D+00 E=-3.418995D-01 + MO Center= -1.1D-01, -7.6D-06, 9.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.402678 2 F py 21 0.392474 2 F py + 17 0.282600 2 F py 31 -0.189435 4 H s + 34 0.189443 5 H s 8 -0.154544 1 C py + + Vector 10 Occ=0.000000D+00 E= 3.165030D-02 + MO Center= -9.1D-04, 6.2D-08, -5.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.968343 1 C s 29 -0.925016 3 H s + 32 -0.925608 4 H s 35 -0.925608 5 H s + 13 -0.292147 1 C pz 6 0.195332 1 C s + + Vector 11 Occ=0.000000D+00 E= 8.676519D-02 + MO Center= 1.8D-03, 3.9D-09, 1.2D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.164510 1 C pz 23 -0.831077 2 F s + 26 0.469702 2 F pz 10 0.381196 1 C s + 9 0.262252 1 C pz 22 0.222214 2 F pz + 5 0.166746 1 C pz 6 0.167228 1 C s + 18 0.162744 2 F pz 28 0.158533 3 H s + + Vector 12 Occ=0.000000D+00 E= 8.928013D-02 + MO Center= -7.3D-01, 3.1D-05, -4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.720780 4 H s 35 -1.720738 5 H s + 12 -1.087243 1 C py 8 -0.254813 1 C py + 4 -0.178076 1 C py + + Vector 13 Occ=0.000000D+00 E= 8.933148D-02 + MO Center= 7.2D-01, -3.1D-05, -4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.985976 3 H s 11 -1.088328 1 C px + 32 -0.993247 4 H s 35 -0.993319 5 H s + 7 -0.254781 1 C px 3 -0.178067 1 C px + + Vector 14 Occ=0.000000D+00 E= 2.933150D-01 + MO Center= -2.2D-01, -1.2D-06, -3.9D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.565194 1 C px 28 -1.318185 3 H s + 31 0.659724 4 H s 34 0.659718 5 H s + 24 -0.285554 2 F px 29 0.236998 3 H s + + Vector 15 Occ=0.000000D+00 E= 2.934767D-01 + MO Center= 2.2D-01, 1.2D-06, -4.1D-03, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.564458 1 C py 31 -1.142040 4 H s + 34 1.142044 5 H s 25 -0.285442 2 F py + 32 0.204576 4 H s 35 -0.204577 5 H s + + Vector 16 Occ=0.000000D+00 E= 4.125454D-01 + MO Center= -4.2D-04, -5.6D-10, -9.0D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.146312 1 C pz 10 -0.884902 1 C s + 9 -0.703495 1 C pz 28 0.622187 3 H s + 31 0.624946 4 H s 34 0.624946 5 H s + 6 -0.500655 1 C s 5 -0.249027 1 C pz + 26 -0.246826 2 F pz 22 -0.232793 2 F pz + + Vector 17 Occ=0.000000D+00 E= 4.632348D-01 + MO Center= 1.4D-03, 7.1D-10, 5.6D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.576545 1 C s 28 -1.062432 3 H s + 31 -1.060443 4 H s 34 -1.060443 5 H s + 9 -0.604486 1 C pz 23 -0.514372 2 F s + 13 0.471437 1 C pz 29 0.294056 3 H s + 32 0.288413 4 H s 35 0.288413 5 H s + + Vector 18 Occ=0.000000D+00 E= 5.415974D-01 + MO Center= 2.5D-01, 2.4D-06, -2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.943067 1 C px 29 -1.926511 3 H s + 7 -1.046394 1 C px 32 0.964473 4 H s + 35 0.964457 5 H s 28 0.507874 3 H s + 3 -0.274108 1 C px 31 -0.255965 4 H s + 34 -0.255960 5 H s + + Vector 19 Occ=0.000000D+00 E= 5.417214D-01 + MO Center= -2.5D-01, -2.4D-06, -2.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.943805 1 C py 32 -1.669346 4 H s + 35 1.669356 5 H s 8 -1.046371 1 C py + 31 0.440615 4 H s 34 -0.440618 5 H s + 4 -0.274104 1 C py + + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.804778916806842E-002 + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 1.40064031 + + moments of inertia (a.u.) + ------------------ + 70.045742832072 0.000000000000 0.000000000000 + 0.000000000000 70.049255463773 0.000000000000 + 0.000000000000 0.000000000000 11.406609230869 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000719 0.000359 0.000359 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.713077 -11.125142 -11.125142 21.537207 + + 2 2 0 0 -8.873229 -7.266997 -7.266997 5.660765 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.001051 0.000526 0.000526 0.000000 + 2 0 2 0 -8.874208 -7.265744 -7.265744 5.657280 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -11.159169 -36.972277 -36.972277 62.785385 + + + ZORA EFG-Z4 + ----------- + + + ----------------------- + Electric field gradient + ----------------------- + + 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 1 C 0.00000 0.00000 0.00000 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.254835 0.254934 -0.509769 0.000000 0.000022 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.509769 0.254934 0.254835 0.000194 + + -0.000029 0.000049 1.000000 + 0.000000 1.000000 -0.000049 + 1.000000 0.000000 0.000029 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 2 F 0.00000 0.00000 2.61349 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 1.814717 1.815616 -3.630333 0.000000 0.000065 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -3.630333 1.815616 1.814717 0.000248 + + -0.000012 0.000006 1.000000 + 0.000000 1.000000 -0.000006 + 1.000000 0.000000 0.000012 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 3 H 1.94264 0.00000 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + -0.268862 0.169616 0.099246 0.000000 0.146542 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320075 0.169616 0.150458 0.059855 + + 0.944013 0.000000 0.329909 + 0.000000 1.000000 0.000000 + -0.329909 0.000000 0.944013 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 4 H -0.97132 1.68186 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.059767 -0.159414 0.099647 0.190035 -0.073209 0.127221 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320476 0.169550 0.150926 0.058113 + + -0.472082 0.863853 -0.175774 + 0.817529 0.503605 0.279337 + -0.329827 0.011830 0.943967 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 5 H -0.97132 -1.68186 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.059767 -0.159414 0.099647 -0.190035 -0.073209 -0.127221 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320476 0.169550 0.150926 0.058113 + + 0.472082 0.863853 -0.175774 + 0.817529 -0.503605 -0.279337 + 0.329827 0.011830 0.943967 + + + ----------------------- + Z4-Electric field gradient + ----------------------- + + 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 + + nat_slc= 5 +In hnd_efgmap_z4:: atomnr( 1)= 1 +In hnd_efgmap_z4:: atomnr( 2)= 2 +In hnd_efgmap_z4:: atomnr( 3)= 3 +In hnd_efgmap_z4:: atomnr( 4)= 4 +In hnd_efgmap_z4:: atomnr( 5)= 5 + + Read ZORA EFGZ4 data from ./ch3f_notrans_bq.zora_efgz4 + +Atom( 1, 1)=( 0.00000000, 0.00000000, 0.00000000) +Atom( 2, 2)=( 0.00000000, 0.00000000, 2.61349104) +Atom( 3, 3)=( 1.94263832, 0.00000000, -0.66140410) +Atom( 4, 4)=( -0.97131916, 1.68185613, -0.66140410) +Atom( 5, 5)=( -0.97131916, -1.68185613, -0.66140410) +====> Electronic contribution to EFG in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ---------------------------------------------------------------------------------- + ANALYT(C )=( -0.12894629, -0.12884868, 0.25779497, 0.00000000, 0.00000280, 0.00000000) + NUMERI(C )=( -0.12894616, -0.12884855, 0.25779472, 0.00000000, 0.00000277, 0.00000000) + ANALYT(F )=( 1.44512562, 1.44595461, -2.89108023, 0.00000000, 0.00013248, 0.00000000) + NUMERI(F )=( 1.44512567, 1.44595466, -2.89108033, 0.00000000, 0.00013248, 0.00000000) + ANALYT(H )=( 0.93491474, -0.70082356, -0.23409118, 0.00000000, -0.70296918, 0.00000000) + NUMERI(H )=( 0.93491480, -0.70082359, -0.23409120, 0.00000000, -0.70296921, 0.00000000) + ANALYT(H )=( -0.29183821, 0.52592610, -0.23408789, -0.70858106, 0.35172294, -0.60906927) + NUMERI(H )=( -0.29183822, 0.52592614, -0.23408792, -0.70858111, 0.35172295, -0.60906929) + ANALYT(H )=( -0.29183821, 0.52592610, -0.23408789, 0.70858106, 0.35172294, 0.60906927) + NUMERI(H )=( -0.29183822, 0.52592614, -0.23408792, 0.70858111, 0.35172295, 0.60906929) +Atom( 1, 1)=( 0.00000000, 0.00000000, 0.00000000) +Atom( 2, 2)=( 0.00000000, 0.00000000, 2.61349104) +Atom( 3, 3)=( 1.94263832, 0.00000000, -0.66140410) +Atom( 4, 4)=( -0.97131916, 1.68185613, -0.66140410) +Atom( 5, 5)=( -0.97131916, -1.68185613, -0.66140410) +====> Electronic contribution to EFG in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ---------------------------------------------------------------------------------- +EFG-elec(C )=( -0.12881201, -0.12871439, 0.25752640, 0.00000000, 0.00000280, 0.00000000) +EFG-rhoS(C )=( -0.00017707, -0.00017709, 0.00035416, 0.00000000, 0.00000001, 0.00000000) +EFG-tot (C )=( -0.12898908, -0.12889148, 0.25788056, 0.00000000, 0.00000281, 0.00000000) +EFG-elec(F )=( 1.44508392, 1.44591272, -2.89099664, 0.00000000, 0.00013241, 0.00000000) +EFG-rhoS(F )=( -0.00067235, -0.00067265, 0.00134499, 0.00000000, -0.00000004, 0.00000000) +EFG-tot (F )=( 1.44441157, 1.44524008, -2.88965165, 0.00000000, 0.00013237, 0.00000000) +EFG-elec(H )=( 0.93472830, -0.70066382, -0.23406448, 0.00000000, -0.70280578, 0.00000000) +EFG-rhoS(H )=( 0.00017410, -0.00015702, -0.00001708, 0.00000000, -0.00016247, 0.00000000) +EFG-tot (H )=( 0.93490240, -0.70082084, -0.23408156, 0.00000000, -0.70296826, 0.00000000) +EFG-elec(H )=( -0.29176502, 0.52582620, -0.23406119, -0.70843108, 0.35164118, -0.60892770) +EFG-rhoS(H )=( -0.00007424, 0.00009133, -0.00001709, -0.00014347, 0.00008130, -0.00014077) +EFG-tot (H )=( -0.29183925, 0.52591753, -0.23407828, -0.70857454, 0.35172248, -0.60906846) +EFG-elec(H )=( -0.29176502, 0.52582620, -0.23406119, 0.70843108, 0.35164118, 0.60892770) +EFG-rhoS(H )=( -0.00007424, 0.00009133, -0.00001709, 0.00014347, 0.00008130, 0.00014077) +EFG-tot (H )=( -0.29183925, 0.52591753, -0.23407828, 0.70857454, 0.35172248, 0.60906846) + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 1 C 0.00000 0.00000 0.00000 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.254792 0.254891 -0.509684 0.000000 0.000022 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.509684 0.254891 0.254792 0.000194 + + -0.000029 0.000049 1.000000 + 0.000000 1.000000 -0.000049 + 1.000000 0.000000 0.000029 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 2 F 0.00000 0.00000 2.61349 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 1.814003 1.814901 -3.628904 0.000000 0.000064 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -3.628904 1.814901 1.814003 0.000248 + + -0.000012 0.000006 1.000000 + 0.000000 1.000000 -0.000006 + 1.000000 0.000000 0.000012 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 3 H 1.94264 0.00000 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + -0.268874 0.169619 0.099255 0.000000 0.146543 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320085 0.169619 0.150466 0.059838 + + 0.944017 0.000000 0.329897 + 0.000000 1.000000 0.000000 + -0.329897 0.000000 0.944017 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 4 H -0.97132 1.68186 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.059766 -0.159422 0.099656 0.190041 -0.073210 0.127222 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320486 0.169552 0.150934 0.058095 + + -0.472084 0.863853 -0.175771 + 0.817532 0.503605 0.279325 + -0.329814 0.011834 0.943972 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 5 H -0.97132 -1.68186 -0.66140 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.059766 -0.159422 0.099656 -0.190041 -0.073210 -0.127222 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320486 0.169552 0.150934 0.058095 + + 0.472084 0.863853 -0.175771 + 0.817532 -0.503605 -0.279325 + 0.329814 0.011833 0.943972 + + + Task times cpu: 57.9s wall: 64.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 421 421 7.61e+05 2366 4.10e+04 0 0 698 +number of processes/call 1.00e+00 1.27e+00 1.01e+00 0.00e+00 0.00e+00 +bytes total: 2.86e+07 1.94e+06 1.68e+07 0.00e+00 0.00e+00 5.58e+03 +bytes remote: 6.95e+06 6.34e+05 6.69e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 249768 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 29 105 + current total bytes 0 0 + maximum total bytes 1788512 22531168 + maximum total K-bytes 1789 22532 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 57.9s wall: 65.1s diff --git a/QA/tests/ch3f_trans_bq/bq_charges b/QA/tests/ch3f_trans_bq/bq_charges new file mode 100644 index 0000000000..b72093af0c --- /dev/null +++ b/QA/tests/ch3f_trans_bq/bq_charges @@ -0,0 +1,68 @@ + Bq 2.84775906502314 3.54119610014791 5.54119610014905 2.409541715232177E-003 + Bq 1.54119610014677 4.84775906502428 5.54119610014905 2.357936588956132E-003 + Bq 2.15470053837982 4.15470053838096 6.15470053838210 -2.222677086115048E-003 + Bq -0.847759065022002 3.54119610014791 5.54119610014905 1.264156578456016E-003 + Bq -0.847759065022002 2.45880389985552 5.54119610014905 1.264157318028993E-003 + Bq 1.54119610014677 1.15224093497914 5.54119610014905 2.357936844587748E-003 + Bq 2.84775906502314 2.45880389985552 5.54119610014905 2.409544728906696E-003 + Bq 2.15470053837982 1.84529946162246 6.15470053838210 -2.222676518571642E-003 + Bq 1.54119610014677 3.54119610014791 3.15224093498028 5.696159465562918E-003 + Bq 1.54119610014677 4.84775906502428 4.45880389985666 2.414016924653403E-003 + Bq 2.15470053837982 4.15470053838096 3.84529946162360 4.104687873948283E-003 + Bq 0.458803899854374 3.54119610014791 3.15224093498028 6.877951634974988E-003 + Bq -0.847759065022002 3.54119610014791 4.45880389985666 4.350795513897987E-003 + Bq 0.458803899854374 2.45880389985551 3.15224093498028 6.877952157877950E-003 + Bq -0.847759065022002 2.45880389985552 4.45880389985666 4.350796415852843E-003 + Bq 1.54119610014677 2.45880389985551 3.15224093498028 5.696159068529854E-003 + Bq 1.54119610014677 1.15224093497914 4.45880389985666 2.414016158435196E-003 + Bq 2.15470053837982 1.84529946162246 3.84529946162360 4.104683400807715E-003 + Bq 1.46542865386817 3.46542865386931 7.97207282235546 -9.580947177468669E-003 + Bq 2.58907282235239 3.46542865386931 6.84842865387124 -1.043213994335685E-002 + Bq 1.46542865386817 4.58907282235353 6.84842865387124 -1.067008506158764E-002 + Bq 1.99304247952485 3.99304247952599 7.37604247952792 -1.155880417552256E-002 + Bq 0.534571346132969 3.46542865386931 7.97207282235546 -9.593024458698312E-003 + Bq 0.534571346132969 4.58907282235353 6.84842865387124 -1.058742989201607E-002 + Bq -0.589072822351248 3.46542865386931 6.84842865387124 -1.096495093978891E-002 + Bq 6.957520476290821E-003 3.99304247952599 7.37604247952792 -1.163941922882054E-002 + Bq 0.534571346132969 2.53457134613411 7.97207282235546 -9.593024332060345E-003 + Bq -0.589072822351248 2.53457134613411 6.84842865387124 -1.096495070641879E-002 + Bq 0.534571346132969 1.41092717764989 6.84842865387124 -1.058742930905373E-002 + Bq 6.957520476290821E-003 2.00695752047743 7.37604247952792 -1.163941887291981E-002 + Bq 1.46542865386817 2.53457134613411 7.97207282235546 -9.580947069316184E-003 + Bq 1.46542865386817 1.41092717764989 6.84842865387124 -1.067008462742926E-002 + Bq 2.58907282235239 2.53457134613411 6.84842865387124 -1.043213976773929E-002 + Bq 1.99304247952485 2.00695752047743 7.37604247952792 -1.155880392660084E-002 + Bq 3.22904334821182 3.35177745219362 5.00177745219456 4.290978035883720E-003 + Bq 2.77855532241746 3.75055532241802 5.40055532241896 1.494899761378366E-003 + Bq 3.22904334821182 2.64822254780980 5.00177745219456 4.290978076307125E-003 + Bq 2.77855532241746 2.24944467758540 5.40055532241896 1.494904962153509E-003 + Bq 2.37977745219306 3.35177745219362 3.44895665179199 3.211654546676234E-003 + Bq 3.22904334821182 3.35177745219362 4.29822254781075 4.684723637814719E-003 + Bq 2.37977745219306 4.20104334821238 4.29822254781075 1.624808994917746E-003 + Bq 2.77855532241746 3.75055532241802 3.89944467758635 4.589068323141860E-003 + Bq 2.37977745219306 2.64822254780980 3.44895665179199 3.211652607049959E-003 + Bq 2.37977745219306 1.79895665179105 4.29822254781075 1.624790957407538E-003 + Bq 3.22904334821182 2.64822254780980 4.29822254781075 4.684722609617732E-003 + Bq 2.77855532241746 2.24944467758540 3.89944467758635 4.589064701779141E-003 + Bq 0.837777452192185 5.09104334821288 5.00177745219456 2.619030553099228E-003 + Bq 0.134222547808370 5.09104334821288 5.00177745219456 4.500141573271056E-003 + Bq -0.715043348210386 4.24177745219413 5.00177745219456 3.411300175276184E-003 + Bq -0.264555322416030 4.64055532241853 5.40055532241896 3.808228548934989E-003 + Bq 0.837777452192185 4.24177745219413 3.44895665179199 2.280570306814806E-003 + Bq 0.837777452192185 5.09104334821288 4.29822254781075 4.309741591205764E-003 + Bq 1.23655532241658 4.64055532241853 3.89944467758635 1.958614956973009E-003 + Bq 0.134222547808370 4.24177745219413 3.44895665179199 5.278408364887415E-003 + Bq 0.134222547808370 5.09104334821288 4.29822254781075 4.675390643542593E-003 + Bq -0.715043348210386 4.24177745219413 4.29822254781075 4.375986720482851E-003 + Bq -0.264555322416030 4.64055532241853 3.89944467758635 4.947118016685251E-003 + Bq -0.715043348210386 1.75822254780930 5.00177745219456 3.411302533573733E-003 + Bq 0.134222547808370 0.908956651790540 5.00177745219456 4.500143971475684E-003 + Bq -0.264555322416030 1.35944467758490 5.40055532241896 3.808230956659822E-003 + Bq 0.837777452192185 0.908956651790540 5.00177745219456 2.619032728035417E-003 + Bq 0.134222547808370 1.75822254780930 3.44895665179199 5.278410123407254E-003 + Bq -0.715043348210386 1.75822254780930 4.29822254781075 4.375988851564009E-003 + Bq 0.134222547808370 0.908956651790540 4.29822254781075 4.675393023897996E-003 + Bq -0.264555322416030 1.35944467758490 3.89944467758635 4.947120334453622E-003 + Bq 0.837777452192185 1.75822254780930 3.44895665179199 2.280573839020017E-003 + Bq 0.837777452192185 0.908956651790540 4.29822254781075 4.309742946852189E-003 + Bq 1.23655532241658 1.35944467758490 3.89944467758635 1.958614705954124E-003 diff --git a/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw b/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw new file mode 100644 index 0000000000..b262d49ee1 --- /dev/null +++ b/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw @@ -0,0 +1,38 @@ +echo + +start ch3f_trans_bq +title ch3f_trans_bq + +geometry noautoz units angstrom nocenter +symmetry c1 +c +1.00000000 +3.00000000 +5.00000000 +f +1.00000000 +3.00000000 +6.38300000 +h +2.02800000 +3.00000000 +4.65000000 +h +0.48600000 +3.89000000 +4.65000000 +h +0.48600000 +2.11000000 +4.65000000 +end + +BASIS "ao basis" PRINT +* library 6-311G +END + +charge 0 + +dft + direct + xc b3lyp +end + +bq + load bq_charges +end + +relativistic + zora on +end + +property + efieldgradz4 +end + +task dft property diff --git a/QA/tests/ch3f_trans_bq/ch3f_trans_bq.out b/QA/tests/ch3f_trans_bq/ch3f_trans_bq.out new file mode 100644 index 0000000000..1e54d7bb36 --- /dev/null +++ b/QA/tests/ch3f_trans_bq/ch3f_trans_bq.out @@ -0,0 +1,1179 @@ + argument 1 = ch3f_trans_bq.nw + + + +============================== echo of input deck ============================== +echo + +start ch3f_trans_bq +title ch3f_trans_bq + +geometry noautoz units angstrom nocenter +symmetry c1 +c +1.00000000 +3.00000000 +5.00000000 +f +1.00000000 +3.00000000 +6.38300000 +h +2.02800000 +3.00000000 +4.65000000 +h +0.48600000 +3.89000000 +4.65000000 +h +0.48600000 +2.11000000 +4.65000000 +end + +BASIS "ao basis" PRINT +* library 6-311G +END + +charge 0 + +dft + direct + xc b3lyp +end + +bq + load bq_charges +end + +relativistic + zora on +end + +property + efieldgradz4 +end + +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + 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 = orion + program = ../../../bin/LINUX64/nwchem + date = Sat May 4 12:55:36 2013 + + compiled = Sat_May_04_12:13:36_2013 + source = /home/niri/nwchem/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 + input = ch3f_trans_bq.nw + prefix = ch3f_trans_bq. + data base = ./ch3f_trans_bq.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + ch3f_trans_bq + ------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 1.00000000 3.00000000 5.00000000 + 2 f 9.0000 1.00000000 3.00000000 6.38300000 + 3 h 1.0000 2.02800000 3.00000000 4.65000000 + 4 h 1.0000 0.48600000 3.89000000 4.65000000 + 5 h 1.0000 0.48600000 2.11000000 4.65000000 + + Atomic Mass + ----------- + + c 12.000000 + f 18.998400 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 37.4174025949 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 34.0150677944 102.0452033833 191.6125460640 + + + XYZ format geometry + ------------------- + 5 + geometry + c 1.00000000 3.00000000 5.00000000 + f 1.00000000 3.00000000 6.38300000 + h 2.02800000 3.00000000 4.65000000 + h 0.48600000 3.89000000 4.65000000 + h 0.48600000 2.11000000 4.65000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 f | 1 c | 2.61349 | 1.38300 + 3 h | 1 c | 2.05214 | 1.08595 + 4 h | 1 c | 2.05172 | 1.08572 + 5 h | 1 c | 2.05172 | 1.08572 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 f | 1 c | 3 h | 108.80 + 2 f | 1 c | 4 h | 108.81 + 2 f | 1 c | 5 h | 108.81 + 3 h | 1 c | 4 h | 110.14 + 3 h | 1 c | 5 h | 110.14 + 4 h | 1 c | 5 h | 110.12 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311G on all atoms + + + Successfully loaded bq information from bq_charges + + Bq Structure Information (Angstroms) + ------------------------------------ + Name: default + Number of centers: 68 + 1 Bq 2.84775906 3.54119610 5.54119610 charge 0.00240954 + 2 Bq 1.54119610 4.84775906 5.54119610 charge 0.00235794 + 3 Bq 2.15470054 4.15470054 6.15470054 charge -0.00222268 + 4 Bq -0.84775906 3.54119610 5.54119610 charge 0.00126416 + 5 Bq -0.84775906 2.45880390 5.54119610 charge 0.00126416 + 6 Bq 1.54119610 1.15224093 5.54119610 charge 0.00235794 + 7 Bq 2.84775906 2.45880390 5.54119610 charge 0.00240954 + 8 Bq 2.15470054 1.84529946 6.15470054 charge -0.00222268 + 9 Bq 1.54119610 3.54119610 3.15224093 charge 0.00569616 + 10 Bq 1.54119610 4.84775906 4.45880390 charge 0.00241402 + 11 Bq 2.15470054 4.15470054 3.84529946 charge 0.00410469 + 12 Bq 0.45880390 3.54119610 3.15224093 charge 0.00687795 + 13 Bq -0.84775906 3.54119610 4.45880390 charge 0.00435080 + 14 Bq 0.45880390 2.45880390 3.15224093 charge 0.00687795 + 15 Bq -0.84775906 2.45880390 4.45880390 charge 0.00435080 + 16 Bq 1.54119610 2.45880390 3.15224093 charge 0.00569616 + 17 Bq 1.54119610 1.15224093 4.45880390 charge 0.00241402 + 18 Bq 2.15470054 1.84529946 3.84529946 charge 0.00410468 + 19 Bq 1.46542865 3.46542865 7.97207282 charge -0.00958095 + 20 Bq 2.58907282 3.46542865 6.84842865 charge -0.01043214 + 21 Bq 1.46542865 4.58907282 6.84842865 charge -0.01067009 + 22 Bq 1.99304248 3.99304248 7.37604248 charge -0.01155880 + 23 Bq 0.53457135 3.46542865 7.97207282 charge -0.00959302 + 24 Bq 0.53457135 4.58907282 6.84842865 charge -0.01058743 + 25 Bq -0.58907282 3.46542865 6.84842865 charge -0.01096495 + 26 Bq 0.00695752 3.99304248 7.37604248 charge -0.01163942 + 27 Bq 0.53457135 2.53457135 7.97207282 charge -0.00959302 + 28 Bq -0.58907282 2.53457135 6.84842865 charge -0.01096495 + 29 Bq 0.53457135 1.41092718 6.84842865 charge -0.01058743 + 30 Bq 0.00695752 2.00695752 7.37604248 charge -0.01163942 + 31 Bq 1.46542865 2.53457135 7.97207282 charge -0.00958095 + 32 Bq 1.46542865 1.41092718 6.84842865 charge -0.01067008 + 33 Bq 2.58907282 2.53457135 6.84842865 charge -0.01043214 + 34 Bq 1.99304248 2.00695752 7.37604248 charge -0.01155880 + 35 Bq 3.22904335 3.35177745 5.00177745 charge 0.00429098 + 36 Bq 2.77855532 3.75055532 5.40055532 charge 0.00149490 + 37 Bq 3.22904335 2.64822255 5.00177745 charge 0.00429098 + 38 Bq 2.77855532 2.24944468 5.40055532 charge 0.00149490 + 39 Bq 2.37977745 3.35177745 3.44895665 charge 0.00321165 + 40 Bq 3.22904335 3.35177745 4.29822255 charge 0.00468472 + 41 Bq 2.37977745 4.20104335 4.29822255 charge 0.00162481 + 42 Bq 2.77855532 3.75055532 3.89944468 charge 0.00458907 + 43 Bq 2.37977745 2.64822255 3.44895665 charge 0.00321165 + 44 Bq 2.37977745 1.79895665 4.29822255 charge 0.00162479 + 45 Bq 3.22904335 2.64822255 4.29822255 charge 0.00468472 + 46 Bq 2.77855532 2.24944468 3.89944468 charge 0.00458906 + 47 Bq 0.83777745 5.09104335 5.00177745 charge 0.00261903 + 48 Bq 0.13422255 5.09104335 5.00177745 charge 0.00450014 + 49 Bq -0.71504335 4.24177745 5.00177745 charge 0.00341130 + 50 Bq -0.26455532 4.64055532 5.40055532 charge 0.00380823 + 51 Bq 0.83777745 4.24177745 3.44895665 charge 0.00228057 + 52 Bq 0.83777745 5.09104335 4.29822255 charge 0.00430974 + 53 Bq 1.23655532 4.64055532 3.89944468 charge 0.00195861 + 54 Bq 0.13422255 4.24177745 3.44895665 charge 0.00527841 + 55 Bq 0.13422255 5.09104335 4.29822255 charge 0.00467539 + 56 Bq -0.71504335 4.24177745 4.29822255 charge 0.00437599 + 57 Bq -0.26455532 4.64055532 3.89944468 charge 0.00494712 + 58 Bq -0.71504335 1.75822255 5.00177745 charge 0.00341130 + 59 Bq 0.13422255 0.90895665 5.00177745 charge 0.00450014 + 60 Bq -0.26455532 1.35944468 5.40055532 charge 0.00380823 + 61 Bq 0.83777745 0.90895665 5.00177745 charge 0.00261903 + 62 Bq 0.13422255 1.75822255 3.44895665 charge 0.00527841 + 63 Bq -0.71504335 1.75822255 4.29822255 charge 0.00437599 + 64 Bq 0.13422255 0.90895665 4.29822255 charge 0.00467539 + 65 Bq -0.26455532 1.35944468 3.89944468 charge 0.00494712 + 66 Bq 0.83777745 1.75822255 3.44895665 charge 0.00228057 + 67 Bq 0.83777745 0.90895665 4.29822255 charge 0.00430974 + 68 Bq 1.23655532 1.35944468 3.89944468 charge 0.00195861 + Total Bq charge: 8.572871975419083E-003 + + + NWChem Property Module + ---------------------- + + + ch3f_trans_bq + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + ch3f_trans_bq + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + 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 + + f (Fluorine) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.14271000E+04 0.001801 + 1 S 1.72235000E+03 0.013742 + 1 S 3.95746000E+02 0.068133 + 1 S 1.15139000E+02 0.233325 + 1 S 3.36026000E+01 0.589086 + 1 S 4.91901000E+00 0.299505 + + 2 S 5.54441000E+01 0.114536 + 2 S 1.26323000E+01 0.920512 + 2 S 3.71756000E+00 -0.003378 + + 3 P 5.54441000E+01 0.035461 + 3 P 1.26323000E+01 0.237451 + 3 P 3.71756000E+00 0.820458 + + 4 S 1.16545000E+00 1.000000 + + 5 P 1.16545000E+00 1.000000 + + 6 S 3.21892000E-01 1.000000 + + 7 P 3.21892000E-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 + ---------------- ------------------------------ ------ --------------------- + c 6-311G 7 13 4s3p + f 6-311G 7 13 4s3p + h 6-311G 3 3 3s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 35 + number of shells: 23 + Convergence on energy requested: 1.00D-07 + 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: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 70 7.0 590 + f 0.50 70 7.0 590 + h 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 320 + 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 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + + Read atomic ZORA corrections from ./ch3f_trans_bq.zora_sf + + dft_zora_read: failed to open./ch3f_trans_bq.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + dft_scf: ofinite= F + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + + Grid_pts file = ./ch3f_trans_bq.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 18 Max. recs in file = 19900 + + + Wrote atomic ZORA corrections to ./ch3f_trans_bq.zora_sf + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -138.57325452 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + + Non-variational initial energy + ------------------------------ + + Total energy = -139.227995 + 1-e energy = -264.892786 + 2-e energy = 88.305556 + HOMO = -0.447942 + LUMO = 0.094839 + + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 + Grid integrated density: 17.999997644787 + Requested integration accuracy: 0.10E-06 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.88 12883771 + Stack Space remaining (MW): 13.10 13104387 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -139.8487895794 -1.77D+02 1.83D-02 7.93D-01 2.2 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + Grid integrated density: 17.999997702529 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -139.8383696990 1.04D-02 1.22D-02 6.50D-01 2.6 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + d= 0,ls=0.0,diis 3 -139.8877937864 -4.94D-02 3.08D-03 1.25D-01 2.9 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + d= 0,ls=0.0,diis 4 -139.8963660622 -8.57D-03 7.11D-04 2.01D-03 3.3 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + d= 0,ls=0.0,diis 5 -139.8965748963 -2.09D-04 1.67D-04 1.15D-04 3.7 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + Resetting Diis + d= 0,ls=0.0,diis 6 -139.8965866539 -1.18D-05 8.95D-06 2.69D-07 4.0 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + d= 0,ls=0.0,diis 7 -139.8965866809 -2.70D-08 6.67D-07 5.21D-10 4.4 + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + + Commencing ZORA Property Calculations + ------------------------------------- + +(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) + ==> nlist= 5 +xyz_EFG( 1)=( 1.88972599, 5.66917797, 9.44862994) +zora-efg( 4, 1, 1, 1, 1)=( -0.12898444, -0.12898444) +zora-efg( 4, 1, 2, 1, 2)=( -0.12888781, -0.12888781) +zora-efg( 4, 1, 3, 1, 3)=( 0.25787225, 0.25787225) +zora-efg( 4, 1, 4, 1, 4)=( 0.00000000, 0.00000000) +zora-efg( 4, 1, 5, 1, 5)=( 0.00000242, 0.00000242) +zora-efg( 4, 1, 6, 1, 6)=( 0.00000000, 0.00000000) +xyz_EFG( 2)=( 1.88972599, 5.66917797, 12.06212099) +zora-efg( 4, 2, 1, 1, 7)=( 1.44524473, 1.44524473) +zora-efg( 4, 2, 2, 1, 8)=( 1.44607478, 1.44607478) +zora-efg( 4, 2, 3, 1, 9)=( -2.89131951, -2.89131951) +zora-efg( 4, 2, 4, 1, 10)=( 0.00000000, 0.00000000) +zora-efg( 4, 2, 5, 1, 11)=( 0.00013240, 0.00013240) +zora-efg( 4, 2, 6, 1, 12)=( -0.00000001, -0.00000001) +xyz_EFG( 3)=( 3.83236430, 5.66917797, 8.78722585) +zora-efg( 4, 3, 1, 1, 13)=( 0.93491283, 0.93491283) +zora-efg( 4, 3, 2, 1, 14)=( -0.70082282, -0.70082282) +zora-efg( 4, 3, 3, 1, 15)=( -0.23409001, -0.23409001) +zora-efg( 4, 3, 4, 1, 16)=( 0.00000000, 0.00000000) +zora-efg( 4, 3, 5, 1, 17)=( -0.70296510, -0.70296510) +zora-efg( 4, 3, 6, 1, 18)=( 0.00000000, 0.00000000) +xyz_EFG( 4)=( 0.91840683, 7.35103410, 8.78722585) +zora-efg( 4, 4, 1, 1, 19)=( -0.29183810, -0.29183810) +zora-efg( 4, 4, 2, 1, 20)=( 0.52592479, 0.52592479) +zora-efg( 4, 4, 3, 1, 21)=( -0.23408668, -0.23408668) +zora-efg( 4, 4, 4, 1, 22)=( -0.70857978, -0.70857978) +zora-efg( 4, 4, 5, 1, 23)=( 0.35172086, 0.35172086) +zora-efg( 4, 4, 6, 1, 24)=( -0.60906571, -0.60906571) +xyz_EFG( 5)=( 0.91840683, 3.98732184, 8.78722585) +zora-efg( 4, 5, 1, 1, 25)=( -0.29183810, -0.29183810) +zora-efg( 4, 5, 2, 1, 26)=( 0.52592479, 0.52592479) +zora-efg( 4, 5, 3, 1, 27)=( -0.23408668, -0.23408668) +zora-efg( 4, 5, 4, 1, 28)=( 0.70857978, 0.70857978) +zora-efg( 4, 5, 5, 1, 29)=( 0.35172086, 0.35172086) +zora-efg( 4, 5, 6, 1, 30)=( 0.60906571, 0.60906571) +xyz_EFG( 1)=( 1.88972599, 5.66917797, 9.44862994) +zora-efg( 3, 1, 1, 1, 31)=( -0.00017707, -0.00017707) +zora-efg( 3, 1, 2, 1, 32)=( -0.00017708, -0.00017708) +zora-efg( 3, 1, 3, 1, 33)=( 0.00035415, 0.00035415) +zora-efg( 3, 1, 4, 1, 34)=( 0.00000000, 0.00000000) +zora-efg( 3, 1, 5, 1, 35)=( 0.00000001, 0.00000001) +zora-efg( 3, 1, 6, 1, 36)=( 0.00000000, 0.00000000) +xyz_EFG( 2)=( 1.88972599, 5.66917797, 12.06212099) +zora-efg( 3, 2, 1, 1, 37)=( -0.00067239, -0.00067239) +zora-efg( 3, 2, 2, 1, 38)=( -0.00067269, -0.00067269) +zora-efg( 3, 2, 3, 1, 39)=( 0.00134507, 0.00134507) +zora-efg( 3, 2, 4, 1, 40)=( 0.00000000, 0.00000000) +zora-efg( 3, 2, 5, 1, 41)=( -0.00000004, -0.00000004) +zora-efg( 3, 2, 6, 1, 42)=( 0.00000000, 0.00000000) +xyz_EFG( 3)=( 3.83236430, 5.66917797, 8.78722585) +zora-efg( 3, 3, 1, 1, 43)=( 0.00017410, 0.00017410) +zora-efg( 3, 3, 2, 1, 44)=( -0.00015702, -0.00015702) +zora-efg( 3, 3, 3, 1, 45)=( -0.00001708, -0.00001708) +zora-efg( 3, 3, 4, 1, 46)=( 0.00000000, 0.00000000) +zora-efg( 3, 3, 5, 1, 47)=( -0.00016247, -0.00016247) +zora-efg( 3, 3, 6, 1, 48)=( 0.00000000, 0.00000000) +xyz_EFG( 4)=( 0.91840683, 7.35103410, 8.78722585) +zora-efg( 3, 4, 1, 1, 49)=( -0.00007424, -0.00007424) +zora-efg( 3, 4, 2, 1, 50)=( 0.00009133, 0.00009133) +zora-efg( 3, 4, 3, 1, 51)=( -0.00001709, -0.00001709) +zora-efg( 3, 4, 4, 1, 52)=( -0.00014347, -0.00014347) +zora-efg( 3, 4, 5, 1, 53)=( 0.00008130, 0.00008130) +zora-efg( 3, 4, 6, 1, 54)=( -0.00014077, -0.00014077) +xyz_EFG( 5)=( 0.91840683, 3.98732184, 8.78722585) +zora-efg( 3, 5, 1, 1, 55)=( -0.00007424, -0.00007424) +zora-efg( 3, 5, 2, 1, 56)=( 0.00009133, 0.00009133) +zora-efg( 3, 5, 3, 1, 57)=( -0.00001709, -0.00001709) +zora-efg( 3, 5, 4, 1, 58)=( 0.00014347, 0.00014347) +zora-efg( 3, 5, 5, 1, 59)=( 0.00008130, 0.00008130) +zora-efg( 3, 5, 6, 1, 60)=( 0.00014077, 0.00014077) + + Wrote ZORA EFGZ4 data to ./ch3f_trans_bq.zora_efgz4 + + + + Total DFT energy = -139.896586680935 + One electron energy = -266.608530012130 + Coulomb energy = 106.399854957764 + Exchange-Corr. energy = -17.047145743785 + Nuclear repulsion energy = 37.359234117216 + + Scaling correction = 0.058188194549 + + Numeric. integr. density = 18.000000080696 + + Total iterative time = 54.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-2.465910D+01 + MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.551586 2 F s 15 0.468397 2 F s + + Vector 2 Occ=2.000000D+00 E=-1.025830D+01 + MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564345 1 C s 2 0.462593 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.188177D+00 + MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.575477 2 F s 23 0.451152 2 F s + 15 -0.192245 2 F s + + Vector 4 Occ=2.000000D+00 E=-7.188490D-01 + MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.465546 1 C s 10 0.313973 1 C s + 23 -0.211453 2 F s 19 -0.194273 2 F s + 2 -0.165984 1 C s + + Vector 5 Occ=2.000000D+00 E=-4.938238D-01 + MO Center= 1.1D+00, 3.0D+00, 5.3D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.290492 1 C px 20 0.223334 2 F px + 3 0.185207 1 C px 24 0.184193 2 F px + 11 0.178144 1 C px 28 0.164461 3 H s + 16 0.155326 2 F px + + Vector 6 Occ=2.000000D+00 E=-4.938119D-01 + MO Center= 8.6D-01, 3.0D+00, 5.3D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.290512 1 C py 21 0.223306 2 F py + 4 0.185223 1 C py 25 0.184184 2 F py + 12 0.177878 1 C py 17 0.155307 2 F py + + Vector 7 Occ=2.000000D+00 E=-4.785321D-01 + MO Center= 1.0D+00, 3.0D+00, 6.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.358860 2 F pz 26 0.306830 2 F pz + 9 -0.258782 1 C pz 18 0.250416 2 F pz + 23 0.163688 2 F s 5 -0.159198 1 C pz + + Vector 8 Occ=2.000000D+00 E=-3.419023D-01 + MO Center= 1.1D+00, 3.0D+00, 5.9D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.402666 2 F px 20 0.392468 2 F px + 16 0.282594 2 F px 28 -0.218741 3 H s + 7 -0.154562 1 C px + + Vector 9 Occ=2.000000D+00 E=-3.418946D-01 + MO Center= 8.9D-01, 3.0D+00, 5.9D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.402689 2 F py 21 0.392497 2 F py + 17 0.282614 2 F py 31 -0.189439 4 H s + 34 0.189433 5 H s 8 -0.154509 1 C py + + Vector 10 Occ=0.000000D+00 E= 3.162901D-02 + MO Center= 1.0D+00, 3.0D+00, 4.5D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.968374 1 C s 29 -0.925007 3 H s + 32 -0.925610 4 H s 35 -0.925610 5 H s + 13 -0.292093 1 C pz 6 0.195331 1 C s + + Vector 11 Occ=0.000000D+00 E= 8.675735D-02 + MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.164545 1 C pz 23 -0.831074 2 F s + 26 0.469681 2 F pz 10 0.381057 1 C s + 9 0.262232 1 C pz 22 0.222226 2 F pz + 5 0.166740 1 C pz 6 0.167215 1 C s + 18 0.162748 2 F pz 28 0.158562 3 H s + + Vector 12 Occ=0.000000D+00 E= 8.925949D-02 + MO Center= 2.7D-01, 3.0D+00, 4.5D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.720736 4 H s 35 -1.720782 5 H s + 12 -1.087245 1 C py 8 -0.254815 1 C py + 4 -0.178077 1 C py + + Vector 13 Occ=0.000000D+00 E= 8.931110D-02 + MO Center= 1.7D+00, 3.0D+00, 4.5D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.985975 3 H s 11 -1.088330 1 C px + 32 -0.993318 4 H s 35 -0.993239 5 H s + 7 -0.254783 1 C px 3 -0.178068 1 C px + + Vector 14 Occ=0.000000D+00 E= 2.932973D-01 + MO Center= 7.8D-01, 3.0D+00, 5.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.565199 1 C px 28 -1.318185 3 H s + 31 0.659719 4 H s 34 0.659726 5 H s + 24 -0.285567 2 F px 29 0.237000 3 H s + + Vector 15 Occ=0.000000D+00 E= 2.934593D-01 + MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.564461 1 C py 31 -1.142046 4 H s + 34 1.142042 5 H s 25 -0.285454 2 F py + 32 0.204578 4 H s 35 -0.204578 5 H s + + Vector 16 Occ=0.000000D+00 E= 4.125331D-01 + MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.146245 1 C pz 10 -0.885149 1 C s + 9 -0.703437 1 C pz 28 0.622298 3 H s + 31 0.625055 4 H s 34 0.625055 5 H s + 6 -0.500648 1 C s 5 -0.249014 1 C pz + 26 -0.246853 2 F pz 22 -0.232796 2 F pz + + Vector 17 Occ=0.000000D+00 E= 4.632206D-01 + MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.576392 1 C s 28 -1.062365 3 H s + 31 -1.060374 4 H s 34 -1.060374 5 H s + 9 -0.604557 1 C pz 23 -0.514410 2 F s + 13 0.471578 1 C pz 29 0.294074 3 H s + 32 0.288431 4 H s 35 0.288431 5 H s + + Vector 18 Occ=0.000000D+00 E= 5.415799D-01 + MO Center= 1.2D+00, 3.0D+00, 4.8D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.943068 1 C px 29 -1.926509 3 H s + 7 -1.046396 1 C px 32 0.964456 4 H s + 35 0.964474 5 H s 28 0.507874 3 H s + 3 -0.274108 1 C px 31 -0.255958 4 H s + 34 -0.255963 5 H s + + Vector 19 Occ=0.000000D+00 E= 5.417041D-01 + MO Center= 7.5D-01, 3.0D+00, 4.8D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.943809 1 C py 32 -1.669355 4 H s + 35 1.669345 5 H s 8 -1.046373 1 C py + 31 0.440615 4 H s 34 -0.440612 5 H s + 4 -0.274104 1 C py + + Nuclear repulsion energy = 37.4174025949061 + Bq nuclear interaction energy = -5.816847768990707E-002 + + center of mass + -------------- + x = 1.88972599 y = 5.66917797 z = 10.84927025 + + moments of inertia (a.u.) + ------------------ + 70.045742832072 0.000000000000 0.000000000000 + 0.000000000000 70.049255463773 0.000000000000 + 0.000000000000 0.000000000000 11.406609230869 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000720 -17.007174 -17.007174 34.015068 + 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 + 1 0 0 1 -0.712864 -96.162705 -96.162705 191.612546 + + 2 2 0 0 -8.870649 -39.405286 -39.405286 69.939923 + 2 1 1 0 0.004083 -96.416695 -96.416695 192.837473 + 2 1 0 1 -1.339265 -181.717236 -181.717236 362.095208 + 2 0 2 0 -8.874352 -296.522025 -296.522025 584.169699 + 2 0 1 1 -4.041356 -545.163490 -545.163490 1086.285624 + 2 0 0 2 -24.629910 -1050.694218 -1050.694218 2076.758525 + + + ZORA EFG-Z4 + ----------- + + + ----------------------- + Electric field gradient + ----------------------- + + 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 1 C 1.88973 5.66918 9.44863 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.254794 0.254893 -0.509687 0.000000 0.000022 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.509687 0.254893 0.254794 0.000193 + + -0.000028 -0.000051 1.000000 + 0.000000 1.000000 0.000051 + 1.000000 0.000000 0.000028 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 2 F 1.88973 5.66918 12.06212 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 1.814834 1.815733 -3.630566 0.000000 0.000065 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -3.630566 1.815733 1.814834 0.000248 + + -0.000012 -0.000001 1.000000 + 0.000000 1.000000 0.000001 + 1.000000 0.000000 0.000012 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 3 H 3.83236 5.66918 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + -0.268866 0.169616 0.099250 0.000000 0.146544 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320079 0.169616 0.150463 0.059838 + + 0.944013 0.000000 0.329907 + 0.000000 1.000000 0.000000 + -0.329907 0.000000 0.944013 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 4 H 0.91841 7.35103 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.059764 -0.159417 0.099652 0.190036 -0.073211 0.127223 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320480 0.169548 0.150932 0.058087 + + -0.472082 0.863850 -0.175788 + 0.817529 0.503610 0.279327 + -0.329825 0.011847 0.943968 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 5 H 0.91841 3.98732 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.059764 -0.159417 0.099652 -0.190036 -0.073211 -0.127223 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320480 0.169548 0.150932 0.058087 + + 0.472082 0.863850 -0.175788 + 0.817529 -0.503610 -0.279327 + 0.329825 0.011847 0.943968 + + + ----------------------- + Z4-Electric field gradient + ----------------------- + + 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 + + nat_slc= 5 +In hnd_efgmap_z4:: atomnr( 1)= 1 +In hnd_efgmap_z4:: atomnr( 2)= 2 +In hnd_efgmap_z4:: atomnr( 3)= 3 +In hnd_efgmap_z4:: atomnr( 4)= 4 +In hnd_efgmap_z4:: atomnr( 5)= 5 + + Read ZORA EFGZ4 data from ./ch3f_trans_bq.zora_efgz4 + +Atom( 1, 1)=( 1.88972599, 5.66917797, 9.44862994) +Atom( 2, 2)=( 1.88972599, 5.66917797, 12.06212099) +Atom( 3, 3)=( 3.83236430, 5.66917797, 8.78722585) +Atom( 4, 4)=( 0.91840683, 7.35103410, 8.78722585) +Atom( 5, 5)=( 0.91840683, 3.98732184, 8.78722585) +====> Electronic contribution to EFG in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ---------------------------------------------------------------------------------- + ANALYT(C )=( -0.12898446, -0.12888789, 0.25787236, 0.00000000, 0.00000244, 0.00000000) + NUMERI(C )=( -0.12898444, -0.12888781, 0.25787225, 0.00000000, 0.00000242, 0.00000000) + ANALYT(F )=( 1.44524501, 1.44607392, -2.89131893, 0.00000000, 0.00013240, -0.00000001) + NUMERI(F )=( 1.44524473, 1.44607478, -2.89131951, 0.00000000, 0.00013240, -0.00000001) + ANALYT(H )=( 0.93491277, -0.70082278, -0.23408999, 0.00000000, -0.70296508, 0.00000000) + NUMERI(H )=( 0.93491283, -0.70082282, -0.23409001, 0.00000000, -0.70296510, 0.00000000) + ANALYT(H )=( -0.29183809, 0.52592475, -0.23408666, -0.70857974, 0.35172085, -0.60906569) + NUMERI(H )=( -0.29183810, 0.52592479, -0.23408668, -0.70857978, 0.35172086, -0.60906571) + ANALYT(H )=( -0.29183809, 0.52592475, -0.23408666, 0.70857974, 0.35172085, 0.60906569) + NUMERI(H )=( -0.29183810, 0.52592479, -0.23408668, 0.70857978, 0.35172086, 0.60906571) +Atom( 1, 1)=( 1.88972599, 5.66917797, 9.44862994) +Atom( 2, 2)=( 1.88972599, 5.66917797, 12.06212099) +Atom( 3, 3)=( 3.83236430, 5.66917797, 8.78722585) +Atom( 4, 4)=( 0.91840683, 7.35103410, 8.78722585) +Atom( 5, 5)=( 0.91840683, 3.98732184, 8.78722585) +====> Electronic contribution to EFG in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ---------------------------------------------------------------------------------- +EFG-elec(C )=( -0.12885017, -0.12875360, 0.25760377, 0.00000000, 0.00000245, 0.00000000) +EFG-rhoS(C )=( -0.00017707, -0.00017708, 0.00035415, 0.00000000, 0.00000001, 0.00000000) +EFG-tot (C )=( -0.12902724, -0.12893068, 0.25795792, 0.00000000, 0.00000246, 0.00000000) +EFG-elec(F )=( 1.44520329, 1.44603201, -2.89123529, 0.00000000, 0.00013233, -0.00000001) +EFG-rhoS(F )=( -0.00067239, -0.00067269, 0.00134507, 0.00000000, -0.00000004, 0.00000000) +EFG-tot (F )=( 1.44453090, 1.44535932, -2.88989022, 0.00000000, 0.00013228, -0.00000001) +EFG-elec(H )=( 0.93472634, -0.70066305, -0.23406329, 0.00000000, -0.70280168, 0.00000000) +EFG-rhoS(H )=( 0.00017410, -0.00015702, -0.00001708, 0.00000000, -0.00016247, 0.00000000) +EFG-tot (H )=( 0.93490043, -0.70082006, -0.23408037, 0.00000000, -0.70296415, 0.00000000) +EFG-elec(H )=( -0.29176490, 0.52582485, -0.23405995, -0.70842976, 0.35163909, -0.60892412) +EFG-rhoS(H )=( -0.00007424, 0.00009133, -0.00001709, -0.00014347, 0.00008130, -0.00014077) +EFG-tot (H )=( -0.29183914, 0.52591618, -0.23407704, -0.70857322, 0.35172039, -0.60906489) +EFG-elec(H )=( -0.29176490, 0.52582485, -0.23405995, 0.70842976, 0.35163909, 0.60892412) +EFG-rhoS(H )=( -0.00007424, 0.00009133, -0.00001709, 0.00014347, 0.00008130, 0.00014077) +EFG-tot (H )=( -0.29183914, 0.52591618, -0.23407704, 0.70857322, 0.35172039, 0.60906489) + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 1 C 1.88973 5.66918 9.44863 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.254752 0.254850 -0.509601 0.000000 0.000022 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.509601 0.254850 0.254752 0.000193 + + -0.000028 -0.000051 1.000000 + 0.000000 1.000000 0.000051 + 1.000000 0.000000 0.000028 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 2 F 1.88973 5.66918 12.06212 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 1.814119 1.815018 -3.629138 0.000000 0.000064 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -3.629138 1.815018 1.814119 0.000248 + + -0.000012 -0.000001 1.000000 + 0.000000 1.000000 0.000001 + 1.000000 0.000000 0.000012 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 3 H 3.83236 5.66918 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + -0.268878 0.169619 0.099259 0.000000 0.146545 0.000000 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320090 0.169619 0.150471 0.059820 + + 0.944018 0.000000 0.329895 + 0.000000 1.000000 0.000000 + -0.329895 0.000000 0.944018 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 4 H 0.91841 7.35103 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.059763 -0.159425 0.099662 0.190042 -0.073211 0.127224 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320491 0.169551 0.150940 0.058069 + + -0.472084 0.863850 -0.175785 + 0.817533 0.503610 0.279315 + -0.329813 0.011850 0.943972 + + + ------------------------------------------------------------ + Atom X Y Z + ------------------------------------------------------------ + 5 H 0.91841 3.98732 8.78723 + ------------------------------------------------------------ + + Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------ + 0.059763 -0.159425 0.099662 -0.190042 -0.073211 -0.127224 + + Principal components (a.u.) and orientation + of principal axis w.r.t. absolute frame Asymmetry parameter eta + -------------------------------------------------------------------------------------- + -0.320491 0.169551 0.150940 0.058069 + + 0.472084 0.863850 -0.175785 + 0.817533 -0.503610 -0.279315 + 0.329813 0.011850 0.943972 + + + Task times cpu: 55.9s wall: 64.1s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 421 421 7.00e+05 2363 4.13e+04 0 0 690 +number of processes/call 1.00e+00 1.27e+00 1.01e+00 0.00e+00 0.00e+00 +bytes total: 2.70e+07 1.94e+06 1.70e+07 0.00e+00 0.00e+00 5.52e+03 +bytes remote: 6.46e+06 6.34e+05 6.69e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 249768 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 29 105 + current total bytes 0 0 + maximum total bytes 1788512 22531168 + maximum total K-bytes 1789 22532 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 55.9s wall: 64.3s diff --git a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out index d14efd60e0..7c2ce0d670 100644 --- a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out +++ b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out @@ -1,5 +1,5 @@ argument 1 = ch3f_trans_cam_nmr.nw - + ============================== echo of input deck ============================== @@ -55,26 +55,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 6.1 + + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2012 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 -------------- @@ -90,19 +90,21 @@ task dft property Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Tue Jan 10 11:44:19 2012 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Wed Mar 20 15:19:41 2013 - compiled = Tue_Jan_10_11:40:32_2012 - source = /home/niri/nwchem/nwchem-6.1 - nwchem branch = 6.1 - input = ch3f_trans_cam_nmr.nw - prefix = ch3f_trans_cam_nmr. - data base = ./ch3f_trans_cam_nmr.db - status = startup - nproc = 4 - time left = -1s + compiled = Wed_Mar_20_14:59:45_2013 + source = /home/niri/nwchem/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 + input = ch3f_trans_cam_nmr.nw + prefix = ch3f_trans_cam_nmr. + data base = ./ch3f_trans_cam_nmr.db + status = startup + nproc = 4 + time left = -1s @@ -119,17 +121,17 @@ task dft property Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ch3f_trans_cam_nmr ------------------ @@ -138,14 +140,14 @@ task dft property Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 1.00000000 3.00000000 5.00000000 @@ -153,14 +155,14 @@ task dft property 3 h 1.0000 2.02800000 3.00000000 4.65000000 4 h 1.0000 0.48600000 3.89000000 4.65000000 5 h 1.0000 0.48600000 2.11000000 4.65000000 - + Atomic Mass ----------- - + c 12.000000 f 18.998400 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 37.4174025949 @@ -169,8 +171,8 @@ task dft property X Y Z ---------------- ---------------- ---------------- 34.0150677944 102.0452033833 191.6125460640 - - + + XYZ format geometry ------------------- 5 @@ -180,7 +182,7 @@ task dft property h 2.02800000 3.00000000 4.65000000 h 0.48600000 3.89000000 4.65000000 h 0.48600000 2.11000000 4.65000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -214,7 +216,7 @@ task dft property library name resolved from: environment - library file name is: + library file name is: @@ -227,20 +229,20 @@ task dft property NWChem Property Module ---------------------- - - + + ch3f_trans_cam_nmr - + itol2e modified to match energy convergence criterion. - + NWChem DFT Module ----------------- - - + + ch3f_trans_cam_nmr - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- c (Carbon) @@ -253,23 +255,23 @@ task dft property 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 - + f (Fluorine) ------------ Exponent Coefficients @@ -280,23 +282,23 @@ task dft property 1 S 1.15139000E+02 0.233325 1 S 3.36026000E+01 0.589086 1 S 4.91901000E+00 0.299505 - + 2 S 5.54441000E+01 0.114536 2 S 1.26323000E+01 0.920512 2 S 3.71756000E+00 -0.003378 - + 3 P 5.54441000E+01 0.035461 3 P 1.26323000E+01 0.237451 3 P 3.71756000E+00 0.820458 - + 4 S 1.16545000E+00 1.000000 - + 5 P 1.16545000E+00 1.000000 - + 6 S 3.21892000E-01 1.000000 - + 7 P 3.21892000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -304,11 +306,11 @@ task dft property 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) @@ -322,7 +324,9 @@ task dft property int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -341,14 +345,21 @@ task dft property Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 0.810 VWN III Correlation Functional 0.190 local - + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + Grid Information ---------------- Grid used for XC integration: fine @@ -362,7 +373,7 @@ task dft property Grid pruning is: on Number of quadrature shells: 320 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -377,7 +388,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -386,12 +397,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -400,200 +411,201 @@ task dft property 2-e energy = 88.305556 HOMO = -0.441631 LUMO = 0.112239 - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 Grid_pts file = ./ch3f_trans_cam_nmr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 18 Max. recs in file = 76196 + Max. records in memory = 18 Max. recs in file = 32617 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.89 12885254 + Heap Space remaining (MW): 12.89 12885393 Stack Space remaining (MW): 13.11 13106861 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -139.6531665454 -1.77D+02 1.43D-02 5.15D-01 0.4 - d= 0,ls=0.0,diis 2 -139.6666969135 -1.35D-02 7.27D-03 3.99D-01 0.6 - d= 0,ls=0.0,diis 3 -139.6973920513 -3.07D-02 1.42D-03 2.70D-02 0.9 - d= 0,ls=0.0,diis 4 -139.6990027314 -1.61D-03 3.72D-04 7.73D-04 1.1 - d= 0,ls=0.0,diis 5 -139.6990819628 -7.92D-05 7.21D-05 2.51D-05 1.4 - d= 0,ls=0.0,diis 6 -139.6990844094 -2.45D-06 1.32D-05 1.15D-07 1.6 - d= 0,ls=0.0,diis 7 -139.6990844323 -2.29D-08 1.58D-06 4.44D-10 1.9 + d= 0,ls=0.0,diis 1 -139.6531684916 -1.77D+02 1.43D-02 5.15D-01 0.7 + d= 0,ls=0.0,diis 2 -139.6666947534 -1.35D-02 7.27D-03 3.99D-01 1.1 + d= 0,ls=0.0,diis 3 -139.6973921487 -3.07D-02 1.42D-03 2.70D-02 1.6 + d= 0,ls=0.0,diis 4 -139.6990027164 -1.61D-03 3.72D-04 7.74D-04 2.1 + d= 0,ls=0.0,diis 5 -139.6990819634 -7.92D-05 7.21D-05 2.51D-05 2.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -139.6990844094 -2.45D-06 1.32D-05 1.15D-07 3.1 + d= 0,ls=0.0,diis 7 -139.6990844322 -2.28D-08 1.34D-06 4.43D-10 3.6 - Total DFT energy = -139.699084432257 - One electron energy = -266.574472962704 - Coulomb energy = 106.437400089945 - Exchange-Corr. energy = -16.979414154404 + Total DFT energy = -139.699084432235 + One electron energy = -266.574472973707 + Coulomb energy = 106.437400103522 + Exchange-Corr. energy = -16.979414156957 Nuclear repulsion energy = 37.417402594906 - Numeric. integr. density = 18.000000079431 + Numeric. integr. density = 18.000000079528 + + Total iterative time = 3.4s - Total iterative time = 1.8s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-2.471275D+01 + + Vector 1 Occ=2.000000D+00 E=-2.471274D+01 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.548014 2 F s 15 0.471674 2 F s - + Vector 2 Occ=2.000000D+00 E=-1.031665D+01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.563160 1 C s 2 0.463640 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.268818D+00 + + Vector 3 Occ=2.000000D+00 E=-1.268817D+00 MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.570788 2 F s 23 0.455289 2 F s + 19 0.570787 2 F s 23 0.455289 2 F s 15 -0.192990 2 F s - - Vector 4 Occ=2.000000D+00 E=-7.863134D-01 + + Vector 4 Occ=2.000000D+00 E=-7.863128D-01 MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.460418 1 C s 10 0.312103 1 C s + 6 0.460418 1 C s 10 0.312104 1 C s 23 -0.220272 2 F s 19 -0.194346 2 F s - 2 -0.165552 1 C s - - Vector 5 Occ=2.000000D+00 E=-5.580565D-01 + 2 -0.165553 1 C s + + Vector 5 Occ=2.000000D+00 E=-5.580556D-01 MO Center= 1.1D+00, 3.0D+00, 5.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.276253 1 C px 20 0.255093 2 F px - 24 0.222053 2 F px 16 0.179111 2 F px + 7 0.276253 1 C px 20 0.255092 2 F px + 24 0.222053 2 F px 16 0.179110 2 F px 3 0.175158 1 C px 11 0.175950 1 C px - - Vector 6 Occ=2.000000D+00 E=-5.580506D-01 + + Vector 6 Occ=2.000000D+00 E=-5.580498D-01 MO Center= 8.8D-01, 3.0D+00, 5.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.276251 1 C py 21 0.255101 2 F py - 25 0.222069 2 F py 17 0.179118 2 F py + 25 0.222068 2 F py 17 0.179117 2 F py 4 0.175172 1 C py 12 0.175926 1 C py - - Vector 7 Occ=2.000000D+00 E=-5.478243D-01 + + Vector 7 Occ=2.000000D+00 E=-5.478233D-01 MO Center= 1.0D+00, 3.0D+00, 5.9D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.357629 2 F pz 26 0.320657 2 F pz - 9 -0.251449 1 C pz 18 0.250509 2 F pz - 5 -0.157108 1 C pz - - Vector 8 Occ=2.000000D+00 E=-4.096614D-01 + 22 0.357630 2 F pz 26 0.320657 2 F pz + 9 -0.251449 1 C pz 18 0.250510 2 F pz + 5 -0.157107 1 C pz + + Vector 8 Occ=2.000000D+00 E=-4.096604D-01 MO Center= 1.1D+00, 3.0D+00, 5.8D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.390741 2 F px 20 0.370194 2 F px + 24 0.390742 2 F px 20 0.370194 2 F px 16 0.267819 2 F px 28 -0.221693 3 H s - 7 -0.187927 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.096579D-01 + 7 -0.187926 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.096568D-01 MO Center= 8.8D-01, 3.0D+00, 5.8D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.390737 2 F py 21 0.370188 2 F py - 17 0.267816 2 F py 31 -0.191993 4 H s - 34 0.191995 5 H s 8 -0.187937 1 C py - - Vector 10 Occ=0.000000D+00 E= 8.910681D-02 + 25 0.390737 2 F py 21 0.370189 2 F py + 17 0.267816 2 F py 31 -0.191994 4 H s + 34 0.191995 5 H s 8 -0.187936 1 C py + + Vector 10 Occ=0.000000D+00 E= 8.910683D-02 MO Center= 1.0D+00, 3.0D+00, 4.5D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.946029 1 C s 29 -0.943146 3 H s - 32 -0.942911 4 H s 35 -0.942911 5 H s - 13 -0.368734 1 C pz 6 0.163750 1 C s - - Vector 11 Occ=0.000000D+00 E= 1.477084D-01 + 10 1.946031 1 C s 29 -0.943147 3 H s + 32 -0.942912 4 H s 35 -0.942912 5 H s + 13 -0.368733 1 C pz 6 0.163749 1 C s + + Vector 11 Occ=0.000000D+00 E= 1.477086D-01 MO Center= 1.7D+00, 3.0D+00, 4.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.045474 3 H s 11 -1.093397 1 C px - 32 -1.023621 4 H s 35 -1.023621 5 H s + 29 2.045475 3 H s 11 -1.093398 1 C px + 32 -1.023622 4 H s 35 -1.023622 5 H s 7 -0.222174 1 C px 3 -0.169710 1 C px - - Vector 12 Occ=0.000000D+00 E= 1.477308D-01 + + Vector 12 Occ=0.000000D+00 E= 1.477310D-01 MO Center= 2.5D-01, 3.0D+00, 4.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.772387 4 H s 35 -1.772387 5 H s - 12 -1.093388 1 C py 8 -0.222146 1 C py + 32 1.772388 4 H s 35 -1.772388 5 H s + 12 -1.093389 1 C py 8 -0.222145 1 C py 4 -0.169701 1 C py - - Vector 13 Occ=0.000000D+00 E= 1.491174D-01 + + Vector 13 Occ=0.000000D+00 E= 1.491180D-01 MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.166227 1 C pz 23 -0.853570 2 F s - 10 0.538359 1 C s 26 0.481525 2 F pz - 9 0.249003 1 C pz 22 0.207598 2 F pz - 5 0.161103 1 C pz 6 0.159418 1 C s + 13 1.166230 1 C pz 23 -0.853571 2 F s + 10 0.538356 1 C s 26 0.481525 2 F pz + 9 0.249002 1 C pz 22 0.207598 2 F pz + 5 0.161103 1 C pz 6 0.159417 1 C s 19 -0.157651 2 F s 18 0.155981 2 F pz - - Vector 14 Occ=0.000000D+00 E= 3.556439D-01 + + Vector 14 Occ=0.000000D+00 E= 3.556441D-01 MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.631915 1 C py 31 -1.142359 4 H s - 34 1.142359 5 H s 25 -0.287389 2 F py - - Vector 15 Occ=0.000000D+00 E= 3.556837D-01 + 12 1.631916 1 C py 31 -1.142359 4 H s + 34 1.142359 5 H s 25 -0.287390 2 F py + + Vector 15 Occ=0.000000D+00 E= 3.556839D-01 MO Center= 7.7D-01, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.632101 1 C px 28 -1.319568 3 H s + 11 1.632102 1 C px 28 -1.319568 3 H s 31 0.659366 4 H s 34 0.659366 5 H s 24 -0.287424 2 F px - - Vector 16 Occ=0.000000D+00 E= 4.849825D-01 + + Vector 16 Occ=0.000000D+00 E= 4.849833D-01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.169349 1 C pz 9 -0.768753 1 C pz - 10 -0.671477 1 C s 6 -0.510002 1 C s - 28 0.509772 3 H s 31 0.510186 4 H s - 34 0.510186 5 H s 5 -0.264077 1 C pz - 26 -0.239911 2 F pz 22 -0.237572 2 F pz - - Vector 17 Occ=0.000000D+00 E= 5.353409D-01 + 13 1.169346 1 C pz 9 -0.768752 1 C pz + 10 -0.671488 1 C s 6 -0.510002 1 C s + 28 0.509777 3 H s 31 0.510190 4 H s + 34 0.510190 5 H s 5 -0.264077 1 C pz + 26 -0.239913 2 F pz 22 -0.237572 2 F pz + + Vector 17 Occ=0.000000D+00 E= 5.353412D-01 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.799897 1 C s 28 -1.138305 3 H s - 31 -1.138907 4 H s 34 -1.138907 5 H s - 9 -0.533955 1 C pz 23 -0.487128 2 F s - 13 0.313308 1 C pz 29 0.250118 3 H s - 32 0.247791 4 H s 35 0.247791 5 H s - - Vector 18 Occ=0.000000D+00 E= 6.119956D-01 + 10 1.799897 1 C s 28 -1.138304 3 H s + 31 -1.138905 4 H s 34 -1.138905 5 H s + 9 -0.533958 1 C pz 23 -0.487129 2 F s + 13 0.313313 1 C pz 29 0.250117 3 H s + 32 0.247790 4 H s 35 0.247790 5 H s + + Vector 18 Occ=0.000000D+00 E= 6.119962D-01 MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.885807 1 C px 29 -1.882507 3 H s - 7 -1.058207 1 C px 32 0.941437 4 H s - 35 0.941437 5 H s 28 0.543042 3 H s - 3 -0.274482 1 C px 31 -0.272874 4 H s + 11 1.885806 1 C px 29 -1.882506 3 H s + 7 -1.058208 1 C px 32 0.941437 4 H s + 35 0.941437 5 H s 28 0.543043 3 H s + 3 -0.274481 1 C px 31 -0.272874 4 H s 34 -0.272874 5 H s - - Vector 19 Occ=0.000000D+00 E= 6.120375D-01 + + Vector 19 Occ=0.000000D+00 E= 6.120381D-01 MO Center= 7.5D-01, 3.0D+00, 4.8D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.885535 1 C py 32 -1.630709 4 H s - 35 1.630709 5 H s 8 -1.058249 1 C py - 31 0.471361 4 H s 34 -0.471361 5 H s + 12 1.885534 1 C py 32 -1.630708 4 H s + 35 1.630708 5 H s 8 -1.058250 1 C py + 31 0.471362 4 H s 34 -0.471362 5 H s 4 -0.274481 1 C py - + center of mass -------------- @@ -602,37 +614,57 @@ task dft property moments of inertia (a.u.) ------------------ 70.045742832072 0.000000000000 0.000000000000 - 0.000000000000 70.049255463772 0.000000000000 + 0.000000000000 70.049255463773 0.000000000000 0.000000000000 0.000000000000 11.406609230869 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.000104 -17.007586 -17.007586 34.015068 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 - 1 0 0 1 -0.877413 -96.244979 -96.244979 191.612546 - - 2 2 0 0 -8.793822 -39.366873 -39.366873 69.939923 + 1 0 0 1 -0.877410 -96.244978 -96.244978 191.612546 + + 2 2 0 0 -8.793836 -39.366879 -39.366879 69.939923 2 1 1 0 -0.000588 -96.419030 -96.419030 192.837473 - 2 1 0 1 -1.658943 -181.877075 -181.877075 362.095208 - 2 0 2 0 -8.794145 -296.481922 -296.481922 584.169699 - 2 0 1 1 -4.974210 -545.629917 -545.629917 1086.285624 - 2 0 0 2 -28.059580 -1052.409053 -1052.409053 2076.758525 - + 2 1 0 1 -1.658938 -181.877073 -181.877073 362.095208 + 2 0 2 0 -8.794159 -296.481929 -296.481929 584.169699 + 2 0 1 1 -4.974195 -545.629909 -545.629909 1086.285624 + 2 0 0 2 -28.059534 -1052.409029 -1052.409029 2076.758525 + + switch_skip_cphf= F + switch_nmrcs_analysis= F ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) ----------------------------------------- +(j,k)( 1)=( 0.00000000, -1.00000000) +(j,k)( 2)=( 0.00000000, -1.00000000) +(j,k)( 3)=( 0.00000000, -1.00000000) +(j,k)( 4)=( 0.00000000, -1.00000000) +(j,k)( 5)=( 0.00000000, -1.00000000) +(j,k)( 6)=( 0.00000000, -1.00000000) +(j,k)( 7)=( 0.00000000, -1.00000000) +(j,k)( 8)=( 0.00000000, -1.00000000) +(j,k)( 9)=( 0.00000000, -1.00000000) +(j,k)( 10)=( 0.00000000, -1.00000000) +(j,k)( 11)=( 0.00000000, -1.00000000) +(j,k)( 12)=( 0.00000000, -1.00000000) int_init: cando_txs set to always be F + nat_slc= 5 +atomnr( 1)= 1 +atomnr( 2)= 2 +atomnr( 3)= 3 +atomnr( 4)= 4 +atomnr( 5)= 5 NWChem CPHF Module ------------------ - - + + int_init: cando_txs set to always be F scftype = RHF nclosed = 9 @@ -644,7 +676,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 3.520725224273089E-006 + SCF residual: 1.089344228446577E-005 Iterative solution of linear equations @@ -653,39 +685,43 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 5.4 + Start time 8.5 iter nsub residual time ---- ------ -------- --------- - 1 3 1.75D+00 6.0 - 2 6 1.37D-01 6.5 - 3 9 1.21D-02 7.1 - 4 12 8.45D-04 7.7 - 5 15 9.11D-05 8.2 + 1 3 1.75D+00 9.5 + 2 6 1.37D-01 10.5 + 3 9 1.21D-02 11.5 + 4 12 8.45D-04 12.4 + 5 15 9.11D-05 13.4 + + Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf + int_init: cando_txs set to always be F + Calc. par tensor-> nonrel Atom: 1 C Diamagnetic - 257.9723 0.0001 -1.8416 - 0.0001 257.9470 -5.4537 - -1.8416 -5.4537 254.7192 + 243.3144 0.0000 0.0002 + 0.0000 243.3172 0.0000 + 0.0002 0.0000 257.0833 Paramagnetic - -168.3862 -0.0009 1.8257 - -0.0009 -168.3591 5.4551 - 1.8257 5.4551 -62.9749 + -153.7287 -0.0008 -0.0161 + -0.0008 -153.7296 0.0014 + -0.0161 0.0014 -65.3388 Total Shielding Tensor - 89.5861 -0.0008 -0.0160 - -0.0008 89.5878 0.0014 - -0.0160 0.0014 191.7443 + 89.5857 -0.0008 -0.0159 + -0.0008 89.5875 0.0014 + -0.0159 0.0014 191.7444 - isotropic = 123.6394 - anisotropy = 102.1573 + isotropic = 123.6392 + anisotropy = 102.1578 Principal Components and Axis System 1 2 3 - 191.7443 89.5882 89.5857 + 191.7444 89.5878 89.5854 1 -0.0002 -0.3635 0.9316 2 0.0000 0.9316 0.3635 @@ -695,43 +731,43 @@ Iterative solution of linear equations Atom: 2 F Diamagnetic - 438.4304 0.0030 2.1018 - 0.0030 438.4153 6.3094 - 2.1018 6.3094 493.8371 + 464.5114 0.0000 0.0011 + 0.0000 464.5118 0.0000 + 0.0011 0.0000 494.1448 Paramagnetic - 55.4142 0.0051 -2.1282 - 0.0051 55.4177 -6.3067 - -2.1282 -6.3067 -78.8172 + 29.3326 0.0081 -0.0272 + 0.0081 29.3205 0.0036 + -0.0272 0.0036 -79.1261 Total Shielding Tensor - 493.8447 0.0081 -0.0264 - 0.0081 493.8330 0.0027 - -0.0264 0.0027 415.0199 + 493.8440 0.0081 -0.0261 + 0.0081 493.8324 0.0036 + -0.0261 0.0036 415.0187 - isotropic = 467.5658 - anisotropy = 39.4245 + isotropic = 467.5650 + anisotropy = 39.4248 Principal Components and Axis System 1 2 3 - 493.8488 493.8288 415.0199 + 493.8482 493.8282 415.0187 - 1 0.8896 -0.4567 0.0003 - 2 0.4567 0.8896 0.0000 + 1 0.8897 -0.4566 0.0003 + 2 0.4566 0.8897 0.0000 3 -0.0003 0.0002 1.0000 Atom: 3 H Diamagnetic - 37.9045 -0.4908 -5.3672 - -0.4908 25.7829 -0.8519 - -5.3672 -0.8519 27.9309 + 35.6095 0.0000 -5.9841 + 0.0000 23.1593 0.0000 + -5.9841 0.0000 28.7129 Paramagnetic - -9.1762 0.4906 2.5587 - 0.4906 -0.3404 0.8519 - 2.5587 0.8519 3.5768 + -6.8812 -0.0002 3.1756 + -0.0002 2.2833 0.0000 + 3.1756 0.0000 2.7949 Total Shielding Tensor 28.7283 -0.0002 -2.8085 @@ -739,40 +775,40 @@ Iterative solution of linear equations -2.8085 0.0000 31.5078 isotropic = 28.5595 - anisotropy = 7.0381 + anisotropy = 7.0380 Principal Components and Axis System 1 2 3 - 33.2516 26.9845 25.4425 + 33.2515 26.9845 25.4425 1 -0.5275 0.8496 0.0001 2 0.0000 -0.0001 1.0000 - 3 0.8496 0.5275 0.0000 + 3 0.8496 0.5275 0.0001 Atom: 4 H Diamagnetic - 29.4259 -5.2898 2.2561 - -5.2898 34.6324 -5.2490 - 2.2561 -5.2490 27.5912 + 26.2784 -5.3929 2.9934 + -5.3929 32.5029 -5.1833 + 2.9934 -5.1833 28.7195 Paramagnetic - -3.1572 3.8677 -0.8517 - 3.8677 -6.7221 2.8173 - -0.8517 2.8173 3.9214 + -0.0096 3.9708 -1.5890 + 3.9708 -4.5926 2.7517 + -1.5890 2.7517 2.7931 Total Shielding Tensor - 26.2687 -1.4221 1.4045 - -1.4221 27.9104 -2.4317 - 1.4045 -2.4317 31.5126 + 26.2688 -1.4221 1.4044 + -1.4221 27.9103 -2.4316 + 1.4044 -2.4316 31.5125 isotropic = 28.5639 anisotropy = 7.0375 Principal Components and Axis System 1 2 3 - 33.2556 26.9885 25.4476 + 33.2555 26.9885 25.4476 1 0.2637 -0.4248 0.8660 2 -0.4567 0.7358 0.5000 @@ -782,26 +818,26 @@ Iterative solution of linear equations Atom: 5 H Diamagnetic - 27.7225 5.7820 2.2542 - 5.7820 34.6324 3.5468 - 2.2542 3.5468 29.2203 + 26.2784 5.3929 2.9934 + 5.3929 32.5029 5.1833 + 2.9934 5.1833 28.7195 Paramagnetic - -1.4541 -4.3599 -0.8497 - -4.3599 -6.7220 -1.1151 - -0.8497 -1.1151 2.2924 + -0.0101 -3.9708 -1.5889 + -3.9708 -4.5925 -2.7517 + -1.5889 -2.7517 2.7932 Total Shielding Tensor - 26.2684 1.4221 1.4045 + 26.2683 1.4221 1.4045 1.4221 27.9104 2.4317 1.4045 2.4317 31.5127 isotropic = 28.5638 - anisotropy = 7.0377 + anisotropy = 7.0378 Principal Components and Axis System 1 2 3 - 33.2556 26.9885 25.4473 + 33.2557 26.9885 25.4472 1 0.2637 0.4247 0.8661 2 0.4567 0.7359 -0.4999 @@ -810,39 +846,41 @@ Iterative solution of linear equations - Task times cpu: 6.1s wall: 7.1s - - + Task times cpu: 11.2s wall: 12.4s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - + + ch3f_trans_cam_nmr - - + + itol2e modified to match energy + convergence criterion. + NWChem DFT Module ----------------- - - + + ch3f_trans_cam_nmr - - + + --------------- -cosmo- solvent --------------- dielectric constant -eps- = 78.00 - charge screening approach = 2 + charge screening approach = 1 screen = (eps-1)/(eps ) = 0.98718 -lineq- algorithm = 1 -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -864,21 +902,23 @@ Iterative solution of linear equations number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 24, 68 ) 68 - 2 ( 24, 80 ) 80 - 3 ( 14, 40 ) 40 - 4 ( 13, 38 ) 38 - 5 ( 13, 38 ) 38 - number of -cosmo- surface points = 88 - molecular surface = 69.185 angstrom**2 - molecular volume = 39.464 angstrom**3 - G(cav/disp) = 1.206 kcal/mol + 1 ( 18, 46 ) 46 + 2 ( 16, 64 ) 64 + 3 ( 12, 32 ) 32 + 4 ( 11, 34 ) 34 + 5 ( 11, 34 ) 34 + number of -cosmo- surface points = 68 + molecular surface = 53.244 angstrom**2 + molecular volume = 29.890 angstrom**3 + G(cav/disp) = 1.126 kcal/mol ...... end of -cosmo- initialization ...... int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -897,14 +937,21 @@ Iterative solution of linear equations Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Hartree-Fock (Exact) Exchange 1.000 CAM-Becke88 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 0.810 VWN III Correlation Functional 0.190 local - + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + Grid Information ---------------- Grid used for XC integration: fine @@ -918,7 +965,7 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 320 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -933,7 +980,7 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -947,215 +994,226 @@ Iterative solution of linear equations ch3f_trans_cam_nmr - Time after variat. SCF: 6.1 - Time prior to 1st pass: 6.1 + Time after variat. SCF: 11.3 + Time prior to 1st pass: 11.3 Grid_pts file = ./ch3f_trans_cam_nmr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 18 Max. recs in file = 76207 + Max. records in memory = 18 Max. recs in file = 32617 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.89 12885254 + Heap Space remaining (MW): 12.89 12885097 Stack Space remaining (MW): 13.11 13106861 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -139.6990844325 -1.77D+02 1.53D-07 6.20D-12 6.4 - d= 0,ls=0.0,diis 2 -139.6990844325 -1.85D-12 3.75D-08 8.25D-13 6.6 + d= 0,ls=0.0,diis 1 -139.6990844324 -1.77D+02 3.72D-07 5.93D-11 11.8 + d= 0,ls=0.0,diis 2 -139.6990844324 -8.90D-12 6.97D-08 4.41D-11 12.3 + d= 0,ls=0.0,diis 3 -139.6990844324 -3.18D-12 5.41D-08 1.68D-12 12.8 + d= 0,ls=0.0,diis 4 -139.6990844324 -8.53D-14 1.15D-08 5.53D-13 13.3 + d= 0,ls=0.0,diis 5 -139.6990844324 -4.83D-13 4.03D-10 8.00D-17 13.8 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Resetting Diis + d= 0,ls=0.0,diis 6 -139.6990844324 2.27D-13 3.04D-11 5.87D-19 14.3 + d= 0,ls=0.0,diis 7 -139.6990844324 1.14D-13 8.70D-12 1.61D-19 14.8 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.89 12885254 + Heap Space remaining (MW): 12.88 12884803 Stack Space remaining (MW): 13.11 13106861 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -139.7045713705 -5.49D-03 2.28D-03 2.23D-03 7.0 - d= 0,ls=0.0,diis 2 -139.7052171797 -6.46D-04 4.25D-04 1.05D-03 7.3 - d= 0,ls=0.0,diis 3 -139.7052818309 -6.47D-05 2.66D-04 2.39D-04 7.9 - d= 0,ls=0.0,diis 4 -139.7053010570 -1.92D-05 4.76D-05 2.37D-06 8.2 - d= 0,ls=0.0,diis 5 -139.7053012047 -1.48D-07 1.30D-05 7.59D-07 8.6 - d= 0,ls=0.0,diis 6 -139.7053012970 -9.24D-08 2.69D-06 6.31D-09 8.9 + d= 0,ls=0.0,diis 1 -139.7042659954 -5.18D-03 2.20D-03 2.06D-03 15.3 + d= 0,ls=0.0,diis 2 -139.7048675449 -6.02D-04 4.07D-04 9.76D-04 15.8 + d= 0,ls=0.0,diis 3 -139.7049279480 -6.04D-05 2.53D-04 2.20D-04 16.3 + d= 0,ls=0.0,diis 4 -139.7049460451 -1.81D-05 4.52D-05 2.16D-06 16.8 + d= 0,ls=0.0,diis 5 -139.7049463441 -2.99D-07 1.23D-05 6.95D-07 17.3 + d= 0,ls=0.0,diis 6 -139.7049464281 -8.40D-08 2.56D-06 5.93D-09 17.8 - Total DFT energy = -139.705301297043 - One electron energy = -266.785828556349 - Coulomb energy = 106.550151329766 - Exchange-Corr. energy = -16.986448760839 + Total DFT energy = -139.704946428058 + One electron energy = -266.748286447772 + Coulomb energy = 106.544983500042 + Exchange-Corr. energy = -16.986237983810 Nuclear repulsion energy = 37.417402594906 - Numeric. integr. density = 18.000000077053 + Numeric. integr. density = 18.000000077277 - Total iterative time = 2.8s + Total iterative time = 6.6s COSMO solvation results ----------------------- - gas phase energy = -139.6990844325 - sol phase energy = -139.7053012970 - (electrostatic) solvation energy = 0.0062168646 ( 3.90 kcal/mol) - + gas phase energy = -139.6990844324 + sol phase energy = -139.7049464281 + (electrostatic) solvation energy = 0.0058619956 ( 3.68 kcal/mol) + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-2.471996D+01 + + Vector 1 Occ=2.000000D+00 E=-2.471806D+01 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.548013 2 F s 15 0.471670 2 F s - - Vector 2 Occ=2.000000D+00 E=-1.030596D+01 + 14 0.548014 2 F s 15 0.471670 2 F s + + Vector 2 Occ=2.000000D+00 E=-1.030496D+01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.563153 1 C s 2 0.463641 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.276158D+00 + 1 0.563154 1 C s 2 0.463641 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.274241D+00 MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.572189 2 F s 23 0.459705 2 F s - 15 -0.193716 2 F s - - Vector 4 Occ=2.000000D+00 E=-7.784827D-01 + 19 0.572149 2 F s 23 0.459514 2 F s + 15 -0.193689 2 F s + + Vector 4 Occ=2.000000D+00 E=-7.772820D-01 MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.460782 1 C s 10 0.309761 1 C s - 23 -0.224066 2 F s 19 -0.192540 2 F s - 2 -0.165714 1 C s - - Vector 5 Occ=2.000000D+00 E=-5.555313D-01 - MO Center= 1.1D+00, 3.0D+00, 5.5D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.281784 2 F px 7 0.260971 1 C px - 24 0.255497 2 F px 16 0.199186 2 F px - 11 0.171103 1 C px 3 0.165004 1 C px - - Vector 6 Occ=2.000000D+00 E=-5.554865D-01 + 6 0.460823 1 C s 10 0.309503 1 C s + 23 -0.223912 2 F s 19 -0.192601 2 F s + 2 -0.165713 1 C s + + Vector 5 Occ=2.000000D+00 E=-5.540338D-01 MO Center= 9.0D-01, 3.0D+00, 5.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.281919 2 F py 8 0.261013 1 C py - 25 0.255594 2 F py 17 0.199279 2 F py - 12 0.171311 1 C py 4 0.165005 1 C py - - Vector 7 Occ=2.000000D+00 E=-5.525380D-01 + 21 0.280606 2 F py 8 0.261746 1 C py + 25 0.253982 2 F py 17 0.198295 2 F py + 12 0.171487 1 C py 4 0.165547 1 C py + + Vector 6 Occ=2.000000D+00 E=-5.540271D-01 + MO Center= 1.1D+00, 3.0D+00, 5.5D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.280559 2 F px 7 0.261772 1 C px + 24 0.253937 2 F px 16 0.198260 2 F px + 11 0.171272 1 C px 3 0.165534 1 C px + + Vector 7 Occ=2.000000D+00 E=-5.508429D-01 MO Center= 1.0D+00, 3.0D+00, 5.9D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.355172 2 F pz 26 0.331270 2 F pz - 18 0.249542 2 F pz 9 -0.243502 1 C pz - 5 -0.155359 1 C pz - - Vector 8 Occ=2.000000D+00 E=-4.110397D-01 + 22 0.355286 2 F pz 26 0.330981 2 F pz + 18 0.249606 2 F pz 9 -0.243779 1 C pz + 5 -0.155444 1 C pz + + Vector 8 Occ=2.000000D+00 E=-4.094578D-01 MO Center= 1.1D+00, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.375645 2 F px 20 0.348268 2 F px - 16 0.252761 2 F px 28 -0.224100 3 H s - 7 -0.214556 1 C px - - Vector 9 Occ=2.000000D+00 E=-4.109659D-01 + 24 0.376484 2 F px 20 0.349369 2 F px + 16 0.253526 2 F px 28 -0.223837 3 H s + 7 -0.213292 1 C px + + Vector 9 Occ=2.000000D+00 E=-4.094528D-01 MO Center= 8.6D-01, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.375650 2 F py 21 0.348184 2 F py - 17 0.252712 2 F py 8 -0.214806 1 C py - 31 -0.193601 4 H s 34 0.193679 5 H s - - Vector 10 Occ=0.000000D+00 E= 1.032745D-01 + 25 0.376455 2 F py 21 0.349327 2 F py + 17 0.253497 2 F py 8 -0.213357 1 C py + 31 -0.193821 4 H s 34 0.193840 5 H s + + Vector 10 Occ=0.000000D+00 E= 1.044548D-01 MO Center= 1.0D+00, 3.0D+00, 4.6D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.868709 1 C s 29 -0.939737 3 H s - 32 -0.935084 4 H s 35 -0.935088 5 H s - 13 -0.469624 1 C pz 6 0.160127 1 C s - - Vector 11 Occ=0.000000D+00 E= 1.556987D-01 + 10 1.871573 1 C s 29 -0.937610 3 H s + 32 -0.936161 4 H s 35 -0.936161 5 H s + 13 -0.467123 1 C pz 6 0.160542 1 C s + + Vector 11 Occ=0.000000D+00 E= 1.571764D-01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.113723 1 C pz 23 -0.849264 2 F s - 10 0.747102 1 C s 26 0.495659 2 F pz - 9 0.257254 1 C pz 22 0.201709 2 F pz - 6 0.168801 1 C s 19 -0.167237 2 F s - 5 0.160700 1 C pz 18 0.154522 2 F pz - - Vector 12 Occ=0.000000D+00 E= 1.628119D-01 - MO Center= 1.7D+00, 3.0D+00, 4.5D+00, r^2= 4.5D+00 + 13 1.114572 1 C pz 23 -0.849609 2 F s + 10 0.742994 1 C s 26 0.495623 2 F pz + 9 0.257378 1 C pz 22 0.201999 2 F pz + 6 0.168703 1 C s 19 -0.166954 2 F s + 5 0.160784 1 C pz 18 0.154663 2 F pz + + Vector 12 Occ=0.000000D+00 E= 1.639411D-01 + MO Center= 1.8D+00, 3.0D+00, 4.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.044169 3 H s 11 -1.088189 1 C px - 32 -1.024953 4 H s 35 -1.025881 5 H s - 7 -0.221051 1 C px 3 -0.168696 1 C px - - Vector 13 Occ=0.000000D+00 E= 1.629353D-01 + 29 2.046086 3 H s 11 -1.087206 1 C px + 32 -1.022463 4 H s 35 -1.022430 5 H s + 7 -0.221468 1 C px 3 -0.168799 1 C px + + Vector 13 Occ=0.000000D+00 E= 1.640437D-01 MO Center= 2.5D-01, 3.0D+00, 4.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.773363 4 H s 35 -1.772822 5 H s - 12 -1.086993 1 C py 8 -0.220713 1 C py - 4 -0.168600 1 C py - - Vector 14 Occ=0.000000D+00 E= 3.649560D-01 - MO Center= 7.7D-01, 3.0D+00, 5.0D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.644558 1 C px 28 -1.315256 3 H s - 31 0.657589 4 H s 34 0.655346 5 H s - 24 -0.279095 2 F px - - Vector 15 Occ=0.000000D+00 E= 3.651690D-01 + 32 1.772034 4 H s 35 -1.772053 5 H s + 12 -1.088378 1 C py 8 -0.221403 1 C py + 4 -0.168790 1 C py + + Vector 14 Occ=0.000000D+00 E= 3.661514D-01 MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.645852 1 C py 31 -1.137322 4 H s - 34 1.138619 5 H s 25 -0.279078 2 F py - - Vector 16 Occ=0.000000D+00 E= 4.932266D-01 + 12 1.643743 1 C py 31 -1.138269 4 H s + 34 1.138266 5 H s 25 -0.279451 2 F py + + Vector 15 Occ=0.000000D+00 E= 3.664121D-01 + MO Center= 7.7D-01, 3.0D+00, 5.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.643494 1 C px 28 -1.315756 3 H s + 31 0.656493 4 H s 34 0.656498 5 H s + 24 -0.279412 2 F px + + Vector 16 Occ=0.000000D+00 E= 4.946835D-01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.196898 1 C pz 9 -0.808713 1 C pz - 6 -0.521225 1 C s 10 -0.399182 1 C s - 28 0.399323 3 H s 31 0.401008 4 H s - 34 0.401009 5 H s 23 -0.290773 2 F s - 5 -0.273267 1 C pz 22 -0.237894 2 F pz - - Vector 17 Occ=0.000000D+00 E= 5.459201D-01 + 13 1.196820 1 C pz 9 -0.807627 1 C pz + 6 -0.521242 1 C s 10 -0.403783 1 C s + 28 0.404217 3 H s 31 0.401861 4 H s + 34 0.401861 5 H s 23 -0.290151 2 F s + 5 -0.273080 1 C pz 22 -0.237887 2 F pz + + Vector 17 Occ=0.000000D+00 E= 5.470019D-01 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.899703 1 C s 28 -1.183895 3 H s - 31 -1.183572 4 H s 34 -1.183569 5 H s - 9 -0.464053 1 C pz 23 -0.445739 2 F s - 29 0.236719 3 H s 32 0.228011 4 H s - 35 0.228009 5 H s 26 0.205042 2 F pz - - Vector 18 Occ=0.000000D+00 E= 6.234101D-01 - MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.884348 3 H s 11 -1.871599 1 C px - 7 1.057595 1 C px 32 -0.944817 4 H s - 35 -0.940713 5 H s 28 -0.552409 3 H s - 31 0.281118 4 H s 34 0.279906 5 H s - 3 0.274212 1 C px - - Vector 19 Occ=0.000000D+00 E= 6.234668D-01 + 10 1.893148 1 C s 28 -1.180697 3 H s + 31 -1.183396 4 H s 34 -1.183396 5 H s + 9 -0.465768 1 C pz 23 -0.446642 2 F s + 29 0.232525 3 H s 32 0.232544 4 H s + 35 0.232544 5 H s 26 0.204183 2 F pz + + Vector 18 Occ=0.000000D+00 E= 6.245302D-01 MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.870669 1 C py 32 -1.631112 4 H s - 35 1.633484 5 H s 8 -1.057637 1 C py - 31 0.481221 4 H s 34 -0.481925 5 H s - 4 -0.274238 1 C py - + 12 1.872115 1 C py 32 -1.633120 4 H s + 35 1.633079 5 H s 8 -1.057584 1 C py + 31 0.480900 4 H s 34 -0.480888 5 H s + 4 -0.274194 1 C py + + Vector 19 Occ=0.000000D+00 E= 6.245630D-01 + MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.885756 3 H s 11 1.873364 1 C px + 7 -1.057494 1 C px 32 0.942256 4 H s + 35 0.942327 5 H s 28 0.553793 3 H s + 31 -0.277536 4 H s 34 -0.277557 5 H s + 3 -0.274195 1 C px + center of mass -------------- @@ -1164,49 +1222,69 @@ ch3f_trans_cam_nmr moments of inertia (a.u.) ------------------ 70.045742832072 0.000000000000 0.000000000000 - 0.000000000000 70.049255463772 0.000000000000 + 0.000000000000 70.049255463773 0.000000000000 0.000000000000 0.000000000000 11.406609230869 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - - 1 1 0 0 -0.001831 -17.008450 -17.008450 34.015068 - 1 0 1 0 0.000002 -51.022601 -51.022601 102.045203 - 1 0 0 1 -1.018696 -96.315621 -96.315621 191.612546 - - 2 2 0 0 -8.712609 -39.326266 -39.326266 69.939923 - 2 1 1 0 -0.010380 -96.423926 -96.423926 192.837473 - 2 1 0 1 -1.940023 -182.017616 -182.017616 362.095208 - 2 0 2 0 -8.702920 -296.436309 -296.436309 584.169699 - 2 0 1 1 -5.775157 -546.030391 -546.030391 1086.285624 - 2 0 0 2 -30.963692 -1053.861109 -1053.861109 2076.758525 - + + 1 1 0 0 -0.000941 -17.008005 -17.008005 34.015068 + 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 + 1 0 0 1 -1.013149 -96.312847 -96.312847 191.612546 + + 2 2 0 0 -8.711463 -39.325693 -39.325693 69.939923 + 2 1 1 0 -0.005337 -96.421405 -96.421405 192.837473 + 2 1 0 1 -1.924336 -182.009772 -182.009772 362.095208 + 2 0 2 0 -8.708406 -296.439052 -296.439052 584.169699 + 2 0 1 1 -5.743719 -546.014672 -546.014672 1086.285624 + 2 0 0 2 -30.849687 -1053.804106 -1053.804106 2076.758525 + + switch_skip_cphf= F + switch_nmrcs_analysis= F ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) ----------------------------------------- +(j,k)( 1)=( 0.00000000, -1.00000000) +(j,k)( 2)=( 0.00000000, -1.00000000) +(j,k)( 3)=( 0.00000000, -1.00000000) +(j,k)( 4)=( 0.00000000, -1.00000000) +(j,k)( 5)=( 0.00000000, -1.00000000) +(j,k)( 6)=( 0.00000000, -1.00000000) +(j,k)( 7)=( 0.00000000, -1.00000000) +(j,k)( 8)=( 0.00000000, -1.00000000) +(j,k)( 9)=( 0.00000000, -1.00000000) +(j,k)( 10)=( 0.00000000, -1.00000000) +(j,k)( 11)=( 0.00000000, -1.00000000) +(j,k)( 12)=( 0.00000000, -1.00000000) int_init: cando_txs set to always be F + nat_slc= 5 +atomnr( 1)= 1 +atomnr( 2)= 2 +atomnr( 3)= 3 +atomnr( 4)= 4 +atomnr( 5)= 5 NWChem CPHF Module ------------------ - - + + --------------- -cosmo- solvent --------------- dielectric constant -eps- = 78.00 - charge screening approach = 2 + charge screening approach = 1 screen = (eps-1)/(eps ) = 0.98718 -lineq- algorithm = 1 -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 2.000 @@ -1228,15 +1306,15 @@ ch3f_trans_cam_nmr number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 24, 68 ) 68 - 2 ( 24, 80 ) 80 - 3 ( 14, 40 ) 40 - 4 ( 13, 38 ) 38 - 5 ( 13, 38 ) 38 - number of -cosmo- surface points = 88 - molecular surface = 69.185 angstrom**2 - molecular volume = 39.464 angstrom**3 - G(cav/disp) = 1.206 kcal/mol + 1 ( 18, 46 ) 46 + 2 ( 16, 64 ) 64 + 3 ( 12, 32 ) 32 + 4 ( 11, 34 ) 34 + 5 ( 11, 34 ) 34 + number of -cosmo- surface points = 68 + molecular surface = 53.244 angstrom**2 + molecular volume = 29.890 angstrom**3 + G(cav/disp) = 1.126 kcal/mol ...... end of -cosmo- initialization ...... @@ -1251,7 +1329,7 @@ ch3f_trans_cam_nmr max iterations = 50 max subspace = 30 - SCF residual: 6.493262490388229E-006 + SCF residual: 5.822565592404632E-006 Iterative solution of linear equations @@ -1260,175 +1338,178 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 13.7 + Start time 23.9 iter nsub residual time ---- ------ -------- --------- - 1 3 1.69D+00 14.2 - 2 6 1.30D-01 14.8 - 3 9 1.12D-02 15.3 - 4 12 1.01D-03 15.9 - 5 15 1.43D-04 16.5 - 6 18 1.75D-05 17.0 + 1 3 1.70D+00 24.9 + 2 6 1.31D-01 25.9 + 3 9 1.12D-02 26.8 + 4 12 9.88D-04 27.8 + 5 15 1.41D-04 28.8 + 6 18 1.77D-05 29.8 + + Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf + int_init: cando_txs set to always be F + Calc. par tensor-> nonrel Atom: 1 C Diamagnetic - 258.7607 -0.0603 -1.9308 - -0.0603 258.7660 -5.6704 - -1.9308 -5.6704 256.5533 + 243.2830 0.0000 -0.0070 + 0.0000 243.2730 0.0000 + -0.0070 0.0000 258.6246 Paramagnetic - -173.6012 0.0599 1.9548 - 0.0599 -173.5843 5.6707 - 1.9548 5.6707 -62.8388 + -157.9412 -0.0003 -0.0698 + -0.0003 -157.9406 0.0003 + -0.0698 0.0003 -65.1063 Total Shielding Tensor - 85.1595 -0.0003 0.0240 - -0.0003 85.1817 0.0003 - 0.0240 0.0003 193.7146 + 85.3418 -0.0003 -0.0768 + -0.0003 85.3324 0.0003 + -0.0768 0.0003 193.5183 - isotropic = 121.3519 - anisotropy = 108.5440 + isotropic = 121.3975 + anisotropy = 108.1813 Principal Components and Axis System 1 2 3 - 193.7146 85.1817 85.1595 + 193.5184 85.3418 85.3324 - 1 0.0002 -0.0155 0.9999 - 2 0.0000 0.9999 0.0155 - 3 1.0000 0.0000 -0.0002 + 1 -0.0007 0.9994 0.0337 + 2 0.0000 -0.0337 0.9994 + 3 1.0000 0.0007 0.0000 Atom: 2 F Diamagnetic - 442.8716 -0.0130 1.9255 - -0.0130 442.8291 5.8184 - 1.9255 5.8184 493.5630 + 466.5761 0.0000 -0.0027 + 0.0000 466.5728 0.0000 + -0.0027 0.0000 493.8447 Paramagnetic - 64.1501 0.0150 -1.9333 - 0.0150 63.9351 -5.8179 - -1.9333 -5.8179 -69.4380 + 39.6653 0.0021 -0.0171 + 0.0021 39.4614 0.0004 + -0.0171 0.0004 -70.1085 Total Shielding Tensor - 507.0217 0.0020 -0.0078 - 0.0020 506.7642 0.0005 - -0.0078 0.0005 424.1250 + 506.2414 0.0021 -0.0198 + 0.0021 506.0342 0.0004 + -0.0198 0.0004 423.7362 - isotropic = 479.3036 - anisotropy = 41.5771 + isotropic = 478.6706 + anisotropy = 41.3562 Principal Components and Axis System 1 2 3 - 507.0217 506.7642 424.1250 + 506.2414 506.0341 423.7362 - 1 1.0000 -0.0078 0.0001 - 2 0.0078 1.0000 0.0000 - 3 -0.0001 0.0000 1.0000 + 1 0.9999 -0.0104 0.0002 + 2 0.0104 0.9999 0.0000 + 3 -0.0002 0.0000 1.0000 Atom: 3 H Diamagnetic - 38.0236 -0.7580 -5.3036 - -0.7580 25.9432 -0.9516 - -5.3036 -0.9516 27.7839 + 35.3970 0.0000 -6.0946 + 0.0000 22.8144 0.0000 + -6.0946 0.0000 28.6064 Paramagnetic - -9.8486 0.7579 2.4748 - 0.7579 -0.8694 0.9516 - 2.4748 0.9516 3.6338 + -7.1985 0.0000 3.2649 + 0.0000 2.2682 0.0000 + 3.2649 0.0000 2.8082 Total Shielding Tensor - 28.1750 0.0000 -2.8287 - 0.0000 25.0738 0.0000 - -2.8287 0.0000 31.4177 + 28.1986 0.0000 -2.8296 + 0.0000 25.0826 0.0000 + -2.8296 0.0000 31.4146 - isotropic = 28.2222 - anisotropy = 7.2520 + isotropic = 28.2319 + anisotropy = 7.2439 Principal Components and Axis System 1 2 3 - 33.0568 26.5359 25.0738 + 33.0612 26.5520 25.0826 - 1 -0.5014 0.8652 0.0000 + 1 -0.5030 0.8643 0.0000 2 0.0000 0.0000 1.0000 - 3 0.8652 0.5014 0.0000 + 3 0.8643 0.5030 0.0000 Atom: 4 H Diamagnetic - 29.8838 -5.3072 2.1745 - -5.3072 34.5947 -5.2723 - 2.1745 -5.2723 27.3143 + 25.9639 -5.4499 3.0475 + -5.4499 32.2526 -5.2785 + 3.0475 -5.2785 28.6117 Paramagnetic - -4.0505 3.9589 -0.7583 - 3.9589 -7.2072 2.8180 - -0.7583 2.8180 4.0770 + -0.0999 4.1016 -1.6328 + 4.1016 -4.8323 2.8285 + -1.6328 2.8285 2.8008 Total Shielding Tensor - 25.8333 -1.3483 1.4161 - -1.3483 27.3875 -2.4543 - 1.4161 -2.4543 31.3913 + 25.8640 -1.3483 1.4147 + -1.3483 27.4203 -2.4500 + 1.4147 -2.4500 31.4125 - isotropic = 28.2040 - anisotropy = 7.2527 + isotropic = 28.2323 + anisotropy = 7.2406 Principal Components and Axis System 1 2 3 - 33.0392 26.5188 25.0541 + 33.0593 26.5520 25.0854 - 1 0.2513 -0.4331 0.8656 - 2 -0.4354 0.7482 0.5007 - 3 0.8645 0.5027 0.0005 + 1 0.2516 -0.4322 0.8660 + 2 -0.4356 0.7484 0.5001 + 3 0.8643 0.5031 0.0000 Atom: 5 H Diamagnetic - 27.2424 6.0571 2.1732 - 6.0571 34.5947 3.3778 - 2.1732 3.3778 29.4170 + 25.9639 5.4499 3.0475 + 5.4499 32.2526 5.2785 + 3.0475 5.2785 28.6117 Paramagnetic - -1.4091 -4.7088 -0.7571 - -4.7088 -7.2073 -0.9235 - -0.7571 -0.9235 1.9743 + -0.1000 -4.1017 -1.6328 + -4.1017 -4.8324 -2.8284 + -1.6328 -2.8284 2.8009 Total Shielding Tensor - 25.8333 1.3483 1.4161 - 1.3483 27.3875 2.4543 - 1.4161 2.4543 31.3914 + 25.8640 1.3482 1.4147 + 1.3482 27.4203 2.4501 + 1.4147 2.4501 31.4125 - isotropic = 28.2040 - anisotropy = 7.2527 + isotropic = 28.2323 + anisotropy = 7.2406 Principal Components and Axis System 1 2 3 - 33.0392 26.5188 25.0542 + 33.0593 26.5520 25.0854 - 1 0.2513 0.4331 0.8656 - 2 0.4354 0.7482 -0.5007 - 3 0.8645 -0.5027 0.0005 + 1 0.2516 0.4322 0.8660 + 2 0.4356 0.7484 -0.5001 + 3 0.8643 -0.5031 0.0000 - Task times cpu: 7.7s wall: 8.8s - - + Task times cpu: 15.5s wall: 16.4s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- - array 0 => double precision DFT CPKS RHS(1,35,35), handle: -985 - array 1 => double precision DFT CPKS RHS(1,35,35), handle: -984 + No active global arrays @@ -1436,38 +1517,32 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1018 1016 8.81e+05 4243 3.21e+05 208 0 0 -number of processes/call 1.07e+00 1.84e+00 1.09e+00 2.34e+00 0.00e+00 -bytes total: 7.91e+07 3.89e+06 3.72e+07 6.49e+05 0.00e+00 0.00e+00 -bytes remote: 4.83e+07 1.21e+06 2.64e+07 -3.26e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 219392 bytes - +calls: 1334 1334 8.71e+05 4786 3.10e+05 308 0 0 +number of processes/call 1.15e+00 1.84e+00 1.15e+00 2.24e+00 0.00e+00 +bytes total: 8.95e+07 5.19e+06 4.16e+07 9.07e+05 0.00e+00 0.00e+00 +bytes remote: 5.46e+07 1.56e+06 2.75e+07 -5.69e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 216800 bytes + MA_summarize_allocated_blocks: starting scan ... -heap block './ch3f_trans_cam_nmr.grinfo.0', handle 17, address 0x2b031f5b3828: - type of elements: char - number of elements: 1024 - address of client space: 0x2b031f5b387c - index for client space: 47292222519645 - total number of bytes: 1112 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 22 48 - current total bytes 1112 0 - maximum total bytes 1775576 22511376 - maximum total K-bytes 1776 22512 + current number of blocks 0 0 + maximum number of blocks 26 47 + current total bytes 0 0 + maximum total bytes 1778912 22511376 + maximum total K-bytes 1779 22512 maximum total M-bytes 2 23 - - + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -1475,21 +1550,22 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 13.8s wall: 17.1s + Total times cpu: 26.8s wall: 29.9s diff --git a/QA/tests/co_core/co_core.out b/QA/tests/co_core/co_core.out index c1b6b41720..d8d275ccb3 100644 --- a/QA/tests/co_core/co_core.out +++ b/QA/tests/co_core/co_core.out @@ -1,5 +1,5 @@ argument 1 = co_core.nw - + ============================== echo of input deck ============================== @@ -42,26 +42,26 @@ task tddft - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2012 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 -------------- @@ -77,19 +77,21 @@ task tddft Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Tue Nov 8 15:26:59 2011 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Wed Apr 3 11:49:44 2013 - compiled = Tue_Nov_08_15:06:05_2011 - source = /home/niri/nwchem/nwchem-trunk - nwchem branch = Development - input = co_core.nw - prefix = co_core. - data base = ./co_core.db - status = startup - nproc = 4 - time left = -1s + compiled = Wed_Apr_03_11:42:59_2013 + source = /home/niri/nwchem/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 + input = co_core.nw + prefix = co_core. + data base = ./co_core.db + status = startup + nproc = 4 + time left = -1s @@ -106,20 +108,19 @@ task tddft Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + co_core ------- - ncenter= 2 Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -128,24 +129,24 @@ task tddft ------ auto-z ------ - - + + 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 0.00000000 2 C 6.0000 0.00000000 0.00000000 1.15000000 - + Atomic Mass ----------- - + O 15.994910 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 22.0873982191 @@ -154,26 +155,26 @@ task tddft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 13.0391093212 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.15000 - - + + XYZ format geometry ------------------- 2 geometry O 0.00000000 0.00000000 0.00000000 C 0.00000000 0.00000000 1.15000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -187,7 +188,7 @@ task tddft library name resolved from: environment - library file name is: + library file name is: @@ -198,17 +199,17 @@ task tddft * aug-cc-pvtz on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - - - + + + + co_core - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -232,36 +233,37 @@ task tddft Energy Minimization ------------------- - + Names of Z-matrix variables 1 - + Variables with the same non-blank name are constrained to be equal - - - Using old Hessian from previous optimization + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "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 0.00000000 2 C 6.0000 0.00000000 0.00000000 1.15000000 - + Atomic Mass ----------- - + O 15.994910 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 22.0873982191 @@ -270,15 +272,15 @@ task tddft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 13.0391093212 - - + + NWChem DFT Module ----------------- - - + + co_core - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) @@ -293,7 +295,7 @@ task tddft 1 S 1.67600000E+01 0.433118 1 S 6.20700000E+00 0.350260 1 S 6.88200000E-01 -0.008154 - + 2 S 1.53300000E+04 -0.000115 2 S 2.29900000E+03 -0.000895 2 S 5.22400000E+02 -0.004636 @@ -302,33 +304,33 @@ task tddft 2 S 1.67600000E+01 -0.136463 2 S 6.20700000E+00 -0.175740 2 S 6.88200000E-01 0.603418 - + 3 S 1.75200000E+00 1.000000 - + 4 S 2.38400000E-01 1.000000 - + 5 S 7.37600000E-02 1.000000 - + 6 P 3.44600000E+01 0.015928 6 P 7.74900000E+00 0.099740 6 P 2.28000000E+00 0.310492 - + 7 P 7.15600000E-01 1.000000 - + 8 P 2.14000000E-01 1.000000 - + 9 P 5.97400000E-02 1.000000 - + 10 D 2.31400000E+00 1.000000 - + 11 D 6.45000000E-01 1.000000 - + 12 D 2.14000000E-01 1.000000 - + 13 F 1.42800000E+00 1.000000 - + 14 F 5.00000000E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -341,7 +343,7 @@ task tddft 1 S 8.99700000E+00 0.434401 1 S 3.31900000E+00 0.346129 1 S 3.64300000E-01 -0.008983 - + 2 S 8.23600000E+03 -0.000113 2 S 1.23500000E+03 -0.000878 2 S 2.80800000E+02 -0.004540 @@ -350,33 +352,33 @@ task tddft 2 S 8.99700000E+00 -0.126895 2 S 3.31900000E+00 -0.170352 2 S 3.64300000E-01 0.598684 - + 3 S 9.05900000E-01 1.000000 - + 4 S 1.28500000E-01 1.000000 - + 5 S 4.40200000E-02 1.000000 - + 6 P 1.87100000E+01 0.014031 6 P 4.13300000E+00 0.086866 6 P 1.20000000E+00 0.290216 - + 7 P 3.82700000E-01 1.000000 - + 8 P 1.20900000E-01 1.000000 - + 9 P 3.56900000E-02 1.000000 - + 10 D 1.09700000E+00 1.000000 - + 11 D 3.18000000E-01 1.000000 - + 12 D 1.00000000E-01 1.000000 - + 13 F 7.61000000E-01 1.000000 - + 14 F 2.68000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -388,7 +390,7 @@ task tddft Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -406,7 +408,7 @@ task tddft 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 @@ -415,7 +417,7 @@ task tddft 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 @@ -428,7 +430,7 @@ task tddft Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -443,7 +445,7 @@ task tddft dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -452,12 +454,12 @@ task tddft XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -112.45192319 - + Non-variational initial energy ------------------------------ @@ -466,25 +468,25 @@ task tddft 2-e energy = 61.980096 HOMO = -0.389639 LUMO = 0.014872 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.8 Integral file = ./co_core.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 146 Max. records in file = 24849 + Max. records in memory = 146 Max. records in file = 5311 No. of bits per label = 8 No. of bits per value = 64 #quartets = 8.262D+04 #integrals = 4.939D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 4 moved= 4 time= 0.0 +File balance: exchanges= 3 moved= 14 time= 0.2 Grid_pts file = ./co_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 132523 + Max. records in memory = 5 Max. recs in file = 28330 Memory utilization after 1st SCF pass: @@ -493,272 +495,269 @@ File balance: exchanges= 4 moved= 4 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -113.3009825841 -1.35D+02 7.03D-03 6.52D-01 0.9 - d= 0,ls=0.0,diis 2 -113.0809004286 2.20D-01 3.80D-03 3.02D+00 1.1 - d= 0,ls=0.0,diis 3 -113.3560349418 -2.75D-01 6.10D-04 4.81D-02 1.4 - d= 0,ls=0.0,diis 4 -113.3593793914 -3.34D-03 1.98D-04 2.79D-03 1.6 - d= 0,ls=0.0,diis 5 -113.3596622204 -2.83D-04 1.48D-05 1.63D-05 1.8 - d= 0,ls=0.0,diis 6 -113.3596637291 -1.51D-06 1.43D-06 3.01D-07 2.0 - d= 0,ls=0.0,diis 7 -113.3596637568 -2.76D-08 1.75D-07 1.34D-09 2.2 + d= 0,ls=0.0,diis 1 -113.3009825841 -1.35D+02 7.03D-03 6.52D-01 5.4 + d= 0,ls=0.0,diis 2 -113.0808989919 2.20D-01 3.80D-03 3.02D+00 5.8 + d= 0,ls=0.0,diis 3 -113.3560331381 -2.75D-01 6.07D-04 4.81D-02 6.2 + d= 0,ls=0.0,diis 4 -113.3593775826 -3.34D-03 1.98D-04 2.79D-03 6.4 + d= 0,ls=0.0,diis 5 -113.3596621920 -2.85D-04 3.42D-05 1.64D-05 6.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -113.3596637291 -1.54D-06 4.12D-06 3.00D-07 7.1 + d= 0,ls=0.0,diis 7 -113.3596637567 -2.77D-08 4.87D-07 1.38D-09 7.5 - Total DFT energy = -113.359663756754 - One electron energy = -197.551436502165 - Coulomb energy = 75.972503852540 - Exchange-Corr. energy = -13.868129326246 + Total DFT energy = -113.359663756733 + One electron energy = -197.551439939443 + Coulomb energy = 75.972507792021 + Exchange-Corr. energy = -13.868129828429 Nuclear repulsion energy = 22.087398219118 - Numeric. integr. density = 13.999999990273 + Numeric. integr. density = 13.999999990242 + + Total iterative time = 5.8s - Total iterative time = 2.0s - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.924215D+01 - MO Center= 3.3D-17, -3.0D-17, 1.2D-04, r^2= 1.5D-02 + MO Center= 1.5D-13, 1.5D-13, 1.2D-04, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.978057 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.030581D+01 - MO Center= 3.4D-17, 2.1D-17, 1.1D+00, r^2= 2.8D-02 + MO Center= -2.2D-13, -2.2D-13, 1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.002762 2 C s - - Vector 3 Occ=2.000000D+00 E=-1.161474D+00 - MO Center= 1.4D-15, 3.8D-16, 3.2D-01, r^2= 4.3D-01 + + Vector 3 Occ=2.000000D+00 E=-1.161478D+00 + MO Center= -1.4D-10, -1.4D-10, 3.2D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.450029 1 O s 57 0.226812 2 C s - - Vector 4 Occ=2.000000D+00 E=-5.846531D-01 - MO Center= 3.9D-16, 1.9D-16, 2.7D-02, r^2= 8.1D-01 + + Vector 4 Occ=2.000000D+00 E=-5.846541D-01 + MO Center= 5.8D-11, 5.8D-11, 2.7D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.333331 1 O s 57 -0.308830 2 C s - 8 -0.291703 1 O pz 2 0.279586 1 O s - 11 -0.270189 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.776495D-01 - MO Center= -3.3D-16, -5.1D-16, 3.0D-01, r^2= 8.1D-01 + 4 0.333332 1 O s 57 -0.308829 2 C s + 8 -0.291704 1 O pz 2 0.279587 1 O s + 11 -0.270190 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.776514D-01 + MO Center= -2.5D-11, -2.5D-11, 3.0D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.268627 1 O px 9 0.268873 1 O px - 7 0.195930 1 O py 10 0.196109 1 O py - 12 0.155846 1 O px 61 0.153265 2 C px - - Vector 6 Occ=2.000000D+00 E=-4.776495D-01 - MO Center= 9.3D-16, -1.5D-15, 3.0D-01, r^2= 8.1D-01 + 6 0.235102 1 O px 7 -0.235110 1 O py + 9 0.235317 1 O px 10 -0.235326 1 O py + + Vector 6 Occ=2.000000D+00 E=-4.776514D-01 + MO Center= 1.6D-10, 1.6D-10, 3.0D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.268627 1 O py 10 0.268873 1 O py - 6 -0.195930 1 O px 9 -0.196109 1 O px - 13 0.155846 1 O py 62 0.153265 2 C py - - Vector 7 Occ=2.000000D+00 E=-3.887644D-01 - MO Center= -1.7D-15, -4.3D-17, 1.4D+00, r^2= 1.1D+00 + 6 0.235110 1 O px 7 0.235102 1 O py + 9 0.235326 1 O px 10 0.235317 1 O py + + Vector 7 Occ=2.000000D+00 E=-3.887643D-01 + MO Center= 1.0D-10, 1.0D-10, 1.4D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.341651 2 C s 57 0.324947 2 C s - 66 0.271817 2 C pz 63 0.265329 2 C pz - 8 -0.172933 1 O pz 11 -0.161669 1 O pz - - Vector 8 Occ=0.000000D+00 E=-4.898958D-02 - MO Center= 2.9D-15, 3.3D-15, 1.0D+00, r^2= 2.1D+00 + 59 0.341651 2 C s 57 0.324948 2 C s + 66 0.271816 2 C pz 63 0.265329 2 C pz + 8 -0.172932 1 O pz 11 -0.161668 1 O pz + + Vector 8 Occ=0.000000D+00 E=-4.899018D-02 + MO Center= -1.1D-09, -1.1D-09, 1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.341120 2 C py 67 0.309501 2 C px - 65 0.240609 2 C py 71 0.225989 2 C py - 62 0.221909 2 C py 64 0.218306 2 C px - 70 0.205042 2 C px 61 0.201340 2 C px - 13 -0.192952 1 O py 10 -0.179738 1 O py - - Vector 9 Occ=0.000000D+00 E=-4.898958D-02 - MO Center= 1.2D-15, -1.3D-15, 1.0D+00, r^2= 2.1D+00 + 67 0.325689 2 C px 68 0.325700 2 C py + 64 0.229725 2 C px 65 0.229733 2 C py + 70 0.215764 2 C px 71 0.215771 2 C py + 61 0.211871 2 C px 62 0.211878 2 C py + 12 -0.184223 1 O px 13 -0.184230 1 O py + + Vector 9 Occ=0.000000D+00 E=-4.899018D-02 + MO Center= -2.5D-11, -2.5D-11, 1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.341120 2 C px 68 -0.309501 2 C py - 64 0.240609 2 C px 70 0.225989 2 C px - 61 0.221909 2 C px 65 -0.218306 2 C py - 71 -0.205042 2 C py 62 -0.201340 2 C py - 12 -0.192952 1 O px 9 -0.179738 1 O px - - Vector 10 Occ=0.000000D+00 E= 1.902456D-02 - MO Center= -2.6D-14, 8.7D-15, 9.4D-02, r^2= 9.7D+00 + 67 0.325700 2 C px 68 -0.325689 2 C py + 64 0.229733 2 C px 65 -0.229725 2 C py + 70 0.215771 2 C px 71 -0.215764 2 C py + 61 0.211878 2 C px 62 -0.211871 2 C py + 12 -0.184230 1 O px 13 0.184223 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.902463D-02 + MO Center= -1.8D-10, -1.8D-10, 9.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 3.571042 2 C s 5 -1.869287 1 O s - 59 1.185690 2 C s 4 -0.991872 1 O s - 69 -0.648190 2 C pz 14 -0.643233 1 O pz - 85 -0.587365 2 C dxx 88 -0.587365 2 C dyy - 72 -0.575801 2 C pz 90 -0.450128 2 C dzz - - Vector 11 Occ=0.000000D+00 E= 3.879790D-02 - MO Center= -2.9D-14, 2.5D-14, 2.2D+00, r^2= 1.2D+01 + 60 3.571032 2 C s 5 -1.869295 1 O s + 59 1.185689 2 C s 4 -0.991870 1 O s + 69 -0.648193 2 C pz 14 -0.643230 1 O pz + 85 -0.587360 2 C dxx 88 -0.587360 2 C dyy + 72 -0.575809 2 C pz 90 -0.450121 2 C dzz + + Vector 11 Occ=0.000000D+00 E= 3.879830D-02 + MO Center= -9.1D-10, -9.1D-10, 2.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.352300 1 O s 72 1.469303 2 C pz - 59 -1.302415 2 C s 90 -1.154765 2 C dzz - 69 0.977724 2 C pz 85 -0.794094 2 C dxx - 88 -0.794094 2 C dyy 17 0.673818 1 O pz - 60 0.676863 2 C s 66 -0.247383 2 C pz - - Vector 12 Occ=0.000000D+00 E= 5.098366D-02 - MO Center= -4.2D-15, -2.1D-14, 1.1D+00, r^2= 1.2D+01 + 5 3.352285 1 O s 72 1.469297 2 C pz + 59 -1.302415 2 C s 90 -1.154766 2 C dzz + 69 0.977723 2 C pz 85 -0.794097 2 C dxx + 88 -0.794097 2 C dyy 17 0.673819 1 O pz + 60 0.676885 2 C s 66 -0.247385 2 C pz + + Vector 12 Occ=0.000000D+00 E= 5.098381D-02 + MO Center= -4.1D-11, -5.0D-11, 1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 1.314294 2 C py 68 -0.563946 2 C py - 109 0.270538 2 C fyzz 89 -0.253907 2 C dyz - 16 -0.202838 1 O py 70 0.188738 2 C px - 34 -0.175934 1 O dyz 102 0.164892 2 C fxxy - 107 0.164892 2 C fyyy - - Vector 13 Occ=0.000000D+00 E= 5.098366D-02 - MO Center= 5.7D-14, -7.7D-15, 1.1D+00, r^2= 1.2D+01 + 70 0.940593 2 C px 71 -0.937160 2 C py + 67 -0.403595 2 C px 68 0.402122 2 C py + 106 0.193614 2 C fxzz 109 -0.192907 2 C fyzz + 87 -0.181711 2 C dxz 89 0.181048 2 C dyz + + Vector 13 Occ=0.000000D+00 E= 5.098381D-02 + MO Center= 2.3D-09, 2.3D-09, 1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.314294 2 C px 67 -0.563946 2 C px - 106 0.270538 2 C fxzz 87 -0.253907 2 C dxz - 15 -0.202838 1 O px 71 -0.188738 2 C py - 32 -0.175934 1 O dxz 101 0.164892 2 C fxxx - 104 0.164892 2 C fxyy - - Vector 14 Occ=0.000000D+00 E= 1.096678D-01 - MO Center= 1.5D-15, -4.3D-15, -4.7D-01, r^2= 9.7D+00 + 70 0.937160 2 C px 71 0.940593 2 C py + 67 -0.402122 2 C px 68 -0.403595 2 C py + 106 0.192907 2 C fxzz 109 0.193614 2 C fyzz + 87 -0.181048 2 C dxz 89 -0.181711 2 C dyz + + Vector 14 Occ=0.000000D+00 E= 1.096679D-01 + MO Center= -5.5D-11, -5.5D-11, -4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.808117 1 O s 59 -4.793933 2 C s - 17 3.599730 1 O pz 69 2.696120 2 C pz - 90 -1.799789 2 C dzz 85 -1.347138 2 C dxx - 88 -1.347138 2 C dyy 72 -0.737198 2 C pz - 110 -0.707840 2 C fzzz 103 -0.517872 2 C fxxz - + 5 5.808115 1 O s 59 -4.793928 2 C s + 17 3.599728 1 O pz 69 2.696114 2 C pz + 90 -1.799785 2 C dzz 85 -1.347135 2 C dxx + 88 -1.347135 2 C dyy 72 -0.737197 2 C pz + 110 -0.707838 2 C fzzz 103 -0.517870 2 C fxxz + Vector 15 Occ=0.000000D+00 E= 1.365096D-01 - MO Center= -1.2D-15, 4.1D-15, 9.4D-02, r^2= 1.1D+01 + MO Center= 7.2D-10, 7.1D-10, 9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.532502 1 O py 71 -1.542419 2 C py - 15 -1.016622 1 O px 68 -0.914805 2 C py - 89 0.784709 2 C dyz 70 0.619173 2 C px - 34 0.465603 1 O dyz 67 0.367230 2 C px - 87 -0.315006 2 C dxz 83 0.284875 2 C dyz - + 15 1.936604 1 O px 16 1.922665 1 O py + 70 -1.179489 2 C px 71 -1.171000 2 C py + 67 -0.699550 2 C px 68 -0.694515 2 C py + 87 0.600065 2 C dxz 89 0.595746 2 C dyz + 32 0.356046 1 O dxz 34 0.353484 1 O dyz + Vector 16 Occ=0.000000D+00 E= 1.365096D-01 - MO Center= -9.2D-15, -2.2D-15, 9.4D-02, r^2= 1.1D+01 + MO Center= 1.7D-11, 2.2D-11, 9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.532502 1 O px 70 -1.542419 2 C px - 16 1.016622 1 O py 67 -0.914805 2 C px - 87 0.784709 2 C dxz 71 -0.619173 2 C py - 32 0.465603 1 O dxz 68 -0.367230 2 C py - 89 0.315006 2 C dyz 81 0.284875 2 C dxz - + 16 -1.936604 1 O py 15 1.922665 1 O px + 71 1.179489 2 C py 70 -1.171000 2 C px + 68 0.699550 2 C py 67 -0.694515 2 C px + 89 -0.600065 2 C dyz 87 0.595746 2 C dxz + 34 -0.356046 1 O dyz 32 0.353484 1 O dxz + Vector 17 Occ=0.000000D+00 E= 1.859330D-01 - MO Center= 7.9D-15, 1.8D-14, 1.1D-01, r^2= 1.1D+01 + MO Center= -1.1D-09, -1.1D-09, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 9.510373 1 O s 60 -4.754050 2 C s - 59 -4.491793 2 C s 72 2.152580 2 C pz - 69 2.130896 2 C pz 4 1.647760 1 O s - 90 -1.196340 2 C dzz 14 1.079421 1 O pz - 17 0.568680 1 O pz 85 0.358537 2 C dxx - - Vector 18 Occ=0.000000D+00 E= 2.069433D-01 - MO Center= 5.1D-15, -9.9D-16, 1.1D+00, r^2= 5.0D+00 + 5 9.510344 1 O s 60 -4.754060 2 C s + 59 -4.491777 2 C s 72 2.152580 2 C pz + 69 2.130881 2 C pz 4 1.647758 1 O s + 90 -1.196324 2 C dzz 14 1.079422 1 O pz + 17 0.568672 1 O pz 85 0.358545 2 C dxx + + Vector 18 Occ=0.000000D+00 E= 2.069431D-01 + MO Center= -5.0D-11, -5.0D-11, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 1.793819 2 C dxy 105 -0.173510 2 C fxyz - - Vector 19 Occ=0.000000D+00 E= 2.069433D-01 - MO Center= -2.1D-15, 1.7D-15, 1.1D+00, r^2= 5.0D+00 + 86 1.793818 2 C dxy 105 -0.173511 2 C fxyz + + Vector 19 Occ=0.000000D+00 E= 2.069432D-01 + MO Center= -4.7D-11, -4.7D-11, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.896909 2 C dxx 88 0.896909 2 C dyy - - Vector 20 Occ=0.000000D+00 E= 2.263095D-01 - MO Center= -3.9D-14, -2.1D-14, 2.2D+00, r^2= 9.0D+00 + 85 0.896908 2 C dxx 88 -0.896908 2 C dyy + + Vector 20 Occ=0.000000D+00 E= 2.263099D-01 + MO Center= -7.6D-10, -7.6D-10, 2.2D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.466905 1 O s 60 4.452510 2 C s - 90 -4.212846 2 C dzz 85 -3.517315 2 C dxx - 88 -3.517315 2 C dyy 69 2.106463 2 C pz - 4 -1.935462 1 O s 14 -1.743105 1 O pz - 17 1.729852 1 O pz 66 -0.898444 2 C pz - - Vector 21 Occ=0.000000D+00 E= 2.876594D-01 - MO Center= -9.2D-13, -2.8D-12, 6.9D-01, r^2= 8.1D+00 + 5 6.466944 1 O s 60 4.452499 2 C s + 90 -4.212851 2 C dzz 85 -3.517318 2 C dxx + 88 -3.517318 2 C dyy 69 2.106474 2 C pz + 4 -1.935461 1 O s 14 -1.743103 1 O pz + 17 1.729860 1 O pz 66 -0.898445 2 C pz + + Vector 21 Occ=0.000000D+00 E= 2.876595D-01 + MO Center= 5.7D-08, 5.7D-08, 6.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.285348 1 O s 4 -3.932567 1 O s - 17 3.541285 1 O pz 85 -2.650486 2 C dxx - 88 -2.650486 2 C dyy 14 -1.454974 1 O pz - 35 -1.432783 1 O dzz 110 -1.107057 2 C fzzz - 30 -1.071503 1 O dxx 33 -1.071503 1 O dyy - - Vector 22 Occ=0.000000D+00 E= 2.880282D-01 - MO Center= 1.6D-12, 2.4D-12, 2.0D+00, r^2= 6.2D+00 + 5 8.285344 1 O s 4 -3.932559 1 O s + 17 3.541284 1 O pz 85 -2.650481 2 C dxx + 88 -2.650481 2 C dyy 14 -1.454967 1 O pz + 35 -1.432780 1 O dzz 110 -1.107056 2 C fzzz + 30 -1.071501 1 O dxx 33 -1.071501 1 O dyy + + Vector 22 Occ=0.000000D+00 E= 2.880283D-01 + MO Center= 4.5D-11, -5.4D-13, 2.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.300613 2 C dyz 87 1.499837 2 C dxz - 13 1.340240 1 O py 109 -1.141816 2 C fyzz - 71 -1.093720 2 C py 16 1.004273 1 O py - 68 0.950436 2 C py 12 0.873742 1 O px - 106 -0.744384 2 C fxzz 70 -0.713028 2 C px - - Vector 23 Occ=0.000000D+00 E= 2.880282D-01 - MO Center= -6.6D-13, 4.3D-13, 2.0D+00, r^2= 6.2D+00 + 87 1.941186 2 C dxz 89 -1.942707 2 C dyz + 12 1.130852 1 O px 13 -1.131738 1 O py + 106 -0.963431 2 C fxzz 109 0.964186 2 C fyzz + 70 -0.922849 2 C px 71 0.923572 2 C py + 15 0.847375 1 O px 16 -0.848039 1 O py + + Vector 23 Occ=0.000000D+00 E= 2.880283D-01 + MO Center= -5.6D-08, -5.6D-08, 2.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 2.300613 2 C dxz 89 -1.499837 2 C dyz - 12 1.340240 1 O px 106 -1.141816 2 C fxzz - 70 -1.093720 2 C px 15 1.004273 1 O px - 67 0.950436 2 C px 13 -0.873742 1 O py - 109 0.744384 2 C fyzz 71 0.713028 2 C py - - Vector 24 Occ=0.000000D+00 E= 3.471930D-01 - MO Center= -3.9D-17, -6.0D-14, 4.0D-01, r^2= 6.6D+00 + 87 1.942707 2 C dxz 89 1.941186 2 C dyz + 12 1.131738 1 O px 13 1.130852 1 O py + 106 -0.964186 2 C fxzz 109 -0.963431 2 C fyzz + 70 -0.923572 2 C px 71 -0.922849 2 C py + 15 0.848039 1 O px 16 0.847375 1 O py + + Vector 24 Occ=0.000000D+00 E= 3.471929D-01 + MO Center= 2.9D-11, 2.7D-11, 4.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 4.328244 2 C py 89 -3.256820 2 C dyz - 16 -2.190706 1 O py 13 -1.783462 1 O py - 102 -0.924349 2 C fxxy 107 -0.924349 2 C fyyy - 34 -0.702089 1 O dyz 109 -0.453065 2 C fyzz - 71 0.416531 2 C py 83 -0.363709 2 C dyz - - Vector 25 Occ=0.000000D+00 E= 3.471930D-01 - MO Center= -2.6D-14, -1.7D-15, 4.0D-01, r^2= 6.6D+00 + 67 3.112324 2 C px 68 -3.008370 2 C py + 87 -2.341894 2 C dxz 89 2.263673 2 C dyz + 15 -1.575280 1 O px 16 1.522665 1 O py + 12 -1.282439 1 O px 13 1.239604 1 O py + 101 -0.664674 2 C fxxx 104 -0.664674 2 C fxyy + + Vector 25 Occ=0.000000D+00 E= 3.471929D-01 + MO Center= 8.1D-11, 8.3D-11, 4.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 4.328244 2 C px 87 -3.256820 2 C dxz - 15 -2.190706 1 O px 12 -1.783462 1 O px - 101 -0.924349 2 C fxxx 104 -0.924349 2 C fxyy - 32 -0.702089 1 O dxz 106 -0.453065 2 C fxzz - 70 0.416531 2 C px 81 -0.363709 2 C dxz - - Vector 26 Occ=0.000000D+00 E= 3.998523D-01 - MO Center= 5.8D-14, 8.2D-14, 5.4D-01, r^2= 7.5D+00 + 68 3.112324 2 C py 67 3.008370 2 C px + 89 -2.341894 2 C dyz 87 -2.263673 2 C dxz + 16 -1.575280 1 O py 15 -1.522665 1 O px + 13 -1.282439 1 O py 12 -1.239604 1 O px + 102 -0.664674 2 C fxxy 107 -0.664674 2 C fyyy + + Vector 26 Occ=0.000000D+00 E= 3.998521D-01 + MO Center= 9.9D-12, 9.9D-12, 5.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 15.761854 2 C s 5 -12.977462 1 O s - 69 -11.635953 2 C pz 90 4.650637 2 C dzz - 4 -4.625620 1 O s 14 -3.800057 1 O pz - 35 -2.908193 1 O dzz 17 -2.826413 1 O pz - 60 2.329682 2 C s 30 -1.877782 1 O dxx - - Vector 27 Occ=0.000000D+00 E= 5.197580D-01 - MO Center= 7.7D-15, -2.7D-14, 4.9D-01, r^2= 4.6D+00 + 59 15.761852 2 C s 5 -12.977460 1 O s + 69 -11.635941 2 C pz 90 4.650631 2 C dzz + 4 -4.625629 1 O s 14 -3.800056 1 O pz + 35 -2.908188 1 O dzz 17 -2.826409 1 O pz + 60 2.329693 2 C s 30 -1.877778 1 O dxx + + Vector 27 Occ=0.000000D+00 E= 5.197574D-01 + MO Center= -8.3D-11, -8.3D-11, 4.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.865083 1 O s 5 3.043143 1 O s - 59 -2.345049 2 C s 60 -2.165666 2 C s - 110 1.848295 2 C fzzz 66 1.585083 2 C pz - 14 1.470495 1 O pz 35 -1.386729 1 O dzz - 72 1.199761 2 C pz 17 -1.127562 1 O pz - + 4 4.865061 1 O s 5 3.043108 1 O s + 59 -2.345008 2 C s 60 -2.165656 2 C s + 110 1.848293 2 C fzzz 66 1.585082 2 C pz + 14 1.470483 1 O pz 35 -1.386730 1 O dzz + 72 1.199759 2 C pz 17 -1.127568 1 O pz + center of mass -------------- @@ -769,37 +768,37 @@ File balance: exchanges= 4 moved= 4 time= 0.0 32.380035712816 0.000000000000 0.000000000000 0.000000000000 32.380035712816 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 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 -0.004419 -6.521764 -6.521764 13.039109 - - 2 2 0 0 -7.704174 -3.852087 -3.852087 0.000000 + 1 0 0 1 -0.004405 -6.521757 -6.521757 13.039109 + + 2 2 0 0 -7.704165 -3.852082 -3.852082 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 -7.704174 -3.852087 -3.852087 0.000000 + 2 0 2 0 -7.704165 -3.852082 -3.852082 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.185047 -18.760721 -18.760721 28.336395 - + 2 0 0 2 -9.184996 -18.760696 -18.760696 28.336395 + + + Parallel integral file used 114 records with 0 large values + - Parallel integral file used 116 records with 0 large values - - NWChem DFT Gradient Module -------------------------- - - + + co_core - - + + charge = 0.00 wavefunction = closed shell @@ -810,20 +809,20 @@ File balance: exchanges= 4 moved= 4 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.053689 - 2 C 0.000000 0.000000 2.173185 0.000000 0.000000 0.053689 - + 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.053685 + 2 C 0.000000 0.000000 2.173185 0.000000 0.000000 0.053685 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 4.04 | + | CPU | 0.09 | 4.38 | ---------------------------------------- - | WALL | 0.01 | 4.07 | + | WALL | 0.69 | 8.97 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -113.35966376 0.0D+00 0.05369 0.05369 0.00000 0.00000 8.2 +@ 0 -113.35966376 0.0D+00 0.05369 0.05369 0.00000 0.00000 119.1 @@ -832,21 +831,21 @@ File balance: exchanges= 4 moved= 4 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.15000 0.05369 - - + + NWChem DFT Module ----------------- - - + + co_core - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -864,7 +863,7 @@ File balance: exchanges= 4 moved= 4 time= 0.0 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 @@ -873,7 +872,7 @@ File balance: exchanges= 4 moved= 4 time= 0.0 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 @@ -886,7 +885,7 @@ File balance: exchanges= 4 moved= 4 time= 0.0 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -901,7 +900,7 @@ File balance: exchanges= 4 moved= 4 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -915,24 +914,24 @@ File balance: exchanges= 4 moved= 4 time= 0.0 co_core - Time after variat. SCF: 6.6 - Time prior to 1st pass: 6.6 + Time after variat. SCF: 14.5 + Time prior to 1st pass: 14.5 Integral file = ./co_core.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 146 Max. records in file = 24849 + Max. records in memory = 146 Max. records in file = 5311 No. of bits per label = 8 No. of bits per value = 64 #quartets = 8.262D+04 #integrals = 4.939D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 3 moved= 12 time= 0.0 Grid_pts file = ./co_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 132523 + Max. records in memory = 5 Max. recs in file = 28330 Memory utilization after 1st SCF pass: @@ -941,404 +940,345 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -113.3604343001 -1.36D+02 5.65D-04 7.71D-03 7.2 - d= 0,ls=0.0,diis 2 -113.3608204952 -3.86D-04 1.68D-04 1.54D-03 7.4 - d= 0,ls=0.0,diis 3 -113.3607980887 2.24D-05 1.03D-04 1.70D-03 7.6 - d= 0,ls=0.0,diis 4 -113.3609255950 -1.28D-04 3.17D-05 1.42D-04 7.8 - d= 0,ls=0.0,diis 5 -113.3609396786 -1.41D-05 2.06D-06 1.60D-07 8.0 - d= 0,ls=0.0,diis 6 -113.3609396974 -1.88D-08 2.34D-07 2.78D-09 8.3 + d= 0,ls=0.0,diis 1 -113.3579876416 -1.36D+02 1.14D-03 2.87D-02 15.8 + d= 0,ls=0.0,diis 2 -113.3594222680 -1.43D-03 3.17D-04 5.69D-03 16.2 + d= 0,ls=0.0,diis 3 -113.3594107434 1.15D-05 1.88D-04 5.45D-03 16.8 + d= 0,ls=0.0,diis 4 -113.3598094871 -3.99D-04 5.99D-05 5.09D-04 17.2 + d= 0,ls=0.0,diis 5 -113.3598593389 -4.99D-05 4.16D-06 6.66D-07 17.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -113.3598594166 -7.76D-08 4.51D-07 9.93D-09 17.8 + d= 0,ls=0.0,diis 7 -113.3598594174 -8.60D-10 6.25D-08 6.78D-11 18.1 - Total DFT energy = -113.360939697366 - One electron energy = -198.445855161878 - Coulomb energy = 76.420820945929 - Exchange-Corr. energy = -13.893825561840 - Nuclear repulsion energy = 22.557920080423 + Total DFT energy = -113.359859417428 + One electron energy = -199.288036290956 + Coulomb energy = 76.843571402240 + Exchange-Corr. energy = -13.918433633287 + Nuclear repulsion energy = 23.003039104575 - Numeric. integr. density = 14.000000516194 + Numeric. integr. density = 14.000000806181 + + Total iterative time = 3.6s - Total iterative time = 1.7s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.924099D+01 - MO Center= 6.4D-19, -5.8D-20, 1.2D-02, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.923974D+01 + MO Center= -3.0D-13, -1.4D-11, 2.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.978783 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.029723D+01 - MO Center= 1.4D-17, 5.2D-18, 1.1D+00, r^2= 2.8D-02 + 1 0.979535 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.028927D+01 + MO Center= 4.6D-13, 1.2D-11, 1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.003434 2 C s - - Vector 3 Occ=2.000000D+00 E=-1.174777D+00 - MO Center= 2.2D-16, 5.5D-16, 3.3D-01, r^2= 4.2D-01 + 56 1.003973 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.186997D+00 + MO Center= 2.9D-10, -3.4D-10, 3.4D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.447724 1 O s 57 0.233528 2 C s - - Vector 4 Occ=2.000000D+00 E=-5.847926D-01 - MO Center= 1.0D-16, 2.4D-16, 1.4D-03, r^2= 7.6D-01 + 2 0.445837 1 O s 57 0.239799 2 C s + + Vector 4 Occ=2.000000D+00 E=-5.849735D-01 + MO Center= -5.6D-11, -5.2D-09, -1.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.342533 1 O s 57 -0.300296 2 C s - 8 -0.298222 1 O pz 2 0.280164 1 O s - 11 -0.275898 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.857715D-01 - MO Center= 1.7D-15, -4.1D-15, 3.1D-01, r^2= 7.9D-01 + 4 0.351146 1 O s 8 -0.303936 1 O pz + 57 -0.292878 2 C s 2 0.280328 1 O s + 11 -0.281176 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.934281D-01 + MO Center= 1.9D-09, 3.9D-08, 3.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.308207 1 O py 10 0.307742 1 O py - 62 0.177895 2 C py 13 0.176514 1 O py - - Vector 6 Occ=2.000000D+00 E=-4.857715D-01 - MO Center= 6.7D-16, 3.7D-16, 3.1D-01, r^2= 7.9D-01 + 7 0.332223 1 O py 10 0.330871 1 O py + 62 0.193886 2 C py 13 0.187973 1 O py + 65 0.159348 2 C py + + Vector 6 Occ=2.000000D+00 E=-4.934281D-01 + MO Center= -2.2D-09, 1.5D-08, 3.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.308207 1 O px 9 0.307742 1 O px - 61 0.177895 2 C px 12 0.176514 1 O px - - Vector 7 Occ=2.000000D+00 E=-3.865811D-01 - MO Center= -3.8D-15, 4.2D-15, 1.4D+00, r^2= 1.0D+00 + 6 0.332223 1 O px 9 0.330871 1 O px + 61 0.193886 2 C px 12 0.187973 1 O px + 64 0.159348 2 C px + + Vector 7 Occ=2.000000D+00 E=-3.844657D-01 + MO Center= -2.7D-10, -1.4D-08, 1.4D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.347312 2 C s 57 0.326419 2 C s - 66 0.270069 2 C pz 63 0.266269 2 C pz - 8 -0.165465 1 O pz 11 -0.152875 1 O pz - - Vector 8 Occ=0.000000D+00 E=-4.063920D-02 - MO Center= 1.4D-16, -3.3D-15, 1.0D+00, r^2= 2.2D+00 + 59 0.350739 2 C s 57 0.327369 2 C s + 63 0.267185 2 C pz 66 0.267414 2 C pz + 8 -0.158671 1 O pz + + Vector 8 Occ=0.000000D+00 E=-3.294233D-02 + MO Center= 5.9D-09, -9.8D-09, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.437521 2 C py 71 0.318680 2 C py - 65 0.294430 2 C py 62 0.269880 2 C py - 13 -0.244782 1 O py 16 -0.238394 1 O py - 10 -0.224136 1 O py 7 -0.209796 1 O py - 67 -0.181482 2 C px - - Vector 9 Occ=0.000000D+00 E=-4.063920D-02 - MO Center= 5.2D-15, 1.3D-15, 1.0D+00, r^2= 2.2D+00 + 67 0.480525 2 C px 70 0.385158 2 C px + 64 0.309412 2 C px 61 0.281544 2 C px + 15 -0.279820 1 O px 12 -0.266866 1 O px + 9 -0.239887 1 O px 6 -0.223682 1 O px + + Vector 9 Occ=0.000000D+00 E=-3.294233D-02 + MO Center= -2.8D-09, -2.5D-08, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.437521 2 C px 70 0.318680 2 C px - 64 0.294430 2 C px 61 0.269880 2 C px - 12 -0.244782 1 O px 15 -0.238394 1 O px - 9 -0.224136 1 O px 6 -0.209796 1 O px - 68 0.181482 2 C py - - Vector 10 Occ=0.000000D+00 E= 1.917517D-02 - MO Center= 3.5D-15, -3.5D-14, 4.7D-02, r^2= 9.6D+00 + 68 0.480525 2 C py 71 0.385158 2 C py + 65 0.309412 2 C py 62 0.281544 2 C py + 16 -0.279820 1 O py 13 -0.266866 1 O py + 10 -0.239887 1 O py 7 -0.223682 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.929784D-02 + MO Center= -1.0D-09, 1.2D-07, 4.2D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 3.568902 2 C s 5 -1.951455 1 O s - 59 1.244471 2 C s 4 -1.010097 1 O s - 69 -0.677988 2 C pz 14 -0.639289 1 O pz - 72 -0.589937 2 C pz 85 -0.572788 2 C dxx - 88 -0.572788 2 C dyy 90 -0.429922 2 C dzz - - Vector 11 Occ=0.000000D+00 E= 3.935186D-02 - MO Center= 1.1D-14, 5.0D-14, 2.2D+00, r^2= 1.2D+01 + 60 3.566303 2 C s 5 -2.031131 1 O s + 59 1.303585 2 C s 4 -1.027850 1 O s + 69 -0.706654 2 C pz 14 -0.637505 1 O pz + 72 -0.602585 2 C pz 85 -0.558406 2 C dxx + 88 -0.558406 2 C dyy 90 -0.410111 2 C dzz + + Vector 11 Occ=0.000000D+00 E= 3.983786D-02 + MO Center= 1.9D-09, -9.6D-08, 2.3D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.448060 1 O s 72 1.468299 2 C pz - 59 -1.345915 2 C s 90 -1.188641 2 C dzz - 69 0.986921 2 C pz 85 -0.824891 2 C dxx - 88 -0.824891 2 C dyy 60 0.719257 2 C s - 17 0.678030 1 O pz 35 -0.251403 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 5.153837D-02 - MO Center= 2.4D-15, -1.9D-14, 1.1D+00, r^2= 1.2D+01 + 5 3.538336 1 O s 72 1.467235 2 C pz + 59 -1.381538 2 C s 90 -1.218864 2 C dzz + 69 0.993123 2 C pz 85 -0.853463 2 C dxx + 88 -0.853463 2 C dyy 60 0.756879 2 C s + 17 0.681329 1 O pz 14 -0.284173 1 O pz + + Vector 12 Occ=0.000000D+00 E= 5.217881D-02 + MO Center= -7.9D-11, -2.4D-08, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 1.295521 2 C py 68 -0.569569 2 C py - 109 0.279414 2 C fyzz 89 -0.269571 2 C dyz - 70 -0.249509 2 C px 16 -0.195140 1 O py - 34 -0.186918 1 O dyz 102 0.167464 2 C fxxy - 107 0.167464 2 C fyyy - - Vector 13 Occ=0.000000D+00 E= 5.153837D-02 - MO Center= -2.7D-14, -9.9D-16, 1.1D+00, r^2= 1.2D+01 + 71 1.308065 2 C py 68 -0.593494 2 C py + 109 0.295753 2 C fyzz 89 -0.291674 2 C dyz + 34 -0.202385 1 O dyz 16 -0.189781 1 O py + 102 0.174889 2 C fxxy 107 0.174889 2 C fyyy + + Vector 13 Occ=0.000000D+00 E= 5.217881D-02 + MO Center= -3.9D-09, 2.1D-08, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.295521 2 C px 67 -0.569569 2 C px - 106 0.279414 2 C fxzz 87 -0.269571 2 C dxz - 71 0.249509 2 C py 15 -0.195140 1 O px - 32 -0.186918 1 O dxz 101 0.167464 2 C fxxx - 104 0.167464 2 C fxyy - - Vector 14 Occ=0.000000D+00 E= 1.095890D-01 - MO Center= -8.4D-15, -7.0D-16, -4.5D-01, r^2= 9.7D+00 + 70 1.308065 2 C px 67 -0.593494 2 C px + 106 0.295753 2 C fxzz 87 -0.291674 2 C dxz + 32 -0.202385 1 O dxz 15 -0.189781 1 O px + 101 0.174889 2 C fxxx 104 0.174889 2 C fxyy + + Vector 14 Occ=0.000000D+00 E= 1.095351D-01 + MO Center= 1.3D-10, -2.0D-08, -4.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.079787 1 O s 59 -5.038475 2 C s - 17 3.684728 1 O pz 69 2.734998 2 C pz - 90 -1.843321 2 C dzz 85 -1.408732 2 C dxx - 88 -1.408732 2 C dyy 72 -0.765282 2 C pz - 110 -0.717680 2 C fzzz 66 -0.514549 2 C pz - - Vector 15 Occ=0.000000D+00 E= 1.364999D-01 - MO Center= 4.0D-15, 1.1D-14, 1.3D-01, r^2= 1.1D+01 + 5 6.341733 1 O s 59 -5.277585 2 C s + 17 3.764829 1 O pz 69 2.771498 2 C pz + 90 -1.885384 2 C dzz 85 -1.466610 2 C dxx + 88 -1.466610 2 C dyy 72 -0.791251 2 C pz + 110 -0.724949 2 C fzzz 66 -0.537783 2 C pz + + Vector 15 Occ=0.000000D+00 E= 1.365058D-01 + MO Center= -6.3D-09, 4.8D-08, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.392415 1 O py 71 -1.467130 2 C py - 15 1.420077 1 O px 68 -0.873287 2 C py - 70 -0.870851 2 C px 89 0.756340 2 C dyz - 67 -0.518361 2 C px 34 0.451120 1 O dyz - 87 0.448944 2 C dxz 83 0.285287 2 C dyz - - Vector 16 Occ=0.000000D+00 E= 1.364999D-01 - MO Center= 6.7D-15, -4.1D-15, 1.3D-01, r^2= 1.1D+01 + 16 2.810158 1 O py 71 -1.734175 2 C py + 68 -1.034501 2 C py 89 0.903747 2 C dyz + 34 0.541420 1 O dyz 83 0.352189 2 C dyz + 15 -0.347478 1 O px 70 0.214432 2 C px + 54 0.198160 1 O fyzz 109 -0.189066 2 C fyzz + + Vector 16 Occ=0.000000D+00 E= 1.365058D-01 + MO Center= 4.3D-09, 2.3D-08, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.392415 1 O px 70 -1.467130 2 C px - 16 -1.420077 1 O py 67 -0.873287 2 C px - 71 0.870851 2 C py 87 0.756340 2 C dxz - 68 0.518361 2 C py 32 0.451120 1 O dxz - 89 -0.448944 2 C dyz 81 0.285287 2 C dxz - - Vector 17 Occ=0.000000D+00 E= 1.863237D-01 - MO Center= -7.5D-15, -8.4D-15, 6.5D-02, r^2= 1.1D+01 + 15 2.810158 1 O px 70 -1.734175 2 C px + 67 -1.034501 2 C px 87 0.903747 2 C dxz + 32 0.541420 1 O dxz 81 0.352189 2 C dxz + 16 0.347478 1 O py 71 -0.214432 2 C py + 51 0.198160 1 O fxzz 106 -0.189066 2 C fxzz + + Vector 17 Occ=0.000000D+00 E= 1.865345D-01 + MO Center= 2.5D-09, 6.9D-08, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 9.750694 1 O s 60 -4.824571 2 C s - 59 -4.640590 2 C s 69 2.197214 2 C pz - 72 2.148209 2 C pz 4 1.737239 1 O s - 90 -1.204848 2 C dzz 14 0.980292 1 O pz - 17 0.565442 1 O pz 66 0.351225 2 C pz - - Vector 18 Occ=0.000000D+00 E= 2.071106D-01 - MO Center= -5.7D-16, -1.1D-15, 1.1D+00, r^2= 5.0D+00 + 5 9.984542 1 O s 60 -4.876293 2 C s + 59 -4.768053 2 C s 69 2.258170 2 C pz + 72 2.144651 2 C pz 4 1.807301 1 O s + 90 -1.221397 2 C dzz 14 0.879265 1 O pz + 17 0.565762 1 O pz 35 -0.397323 1 O dzz + + Vector 18 Occ=0.000000D+00 E= 2.072567D-01 + MO Center= 1.1D-10, 3.0D-08, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 1.798345 2 C dxy 105 -0.185108 2 C fxyz - - Vector 19 Occ=0.000000D+00 E= 2.071108D-01 - MO Center= 2.5D-15, 2.8D-15, 1.1D+00, r^2= 5.0D+00 + 86 1.802807 2 C dxy 105 -0.196289 2 C fxyz + + Vector 19 Occ=0.000000D+00 E= 2.072569D-01 + MO Center= 1.1D-10, 3.0D-08, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.899172 2 C dxx 88 0.899172 2 C dyy - - Vector 20 Occ=0.000000D+00 E= 2.274058D-01 - MO Center= -3.1D-14, -1.4D-14, 2.2D+00, r^2= 9.0D+00 + 85 0.901402 2 C dxx 88 -0.901402 2 C dyy + + Vector 20 Occ=0.000000D+00 E= 2.284113D-01 + MO Center= 1.6D-09, 1.2D-09, 2.2D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.885541 1 O s 60 4.377413 2 C s - 90 -4.277697 2 C dzz 85 -3.574716 2 C dxx - 88 -3.574716 2 C dyy 69 2.170750 2 C pz - 4 -1.953746 1 O s 14 -1.777521 1 O pz - 17 1.785086 1 O pz 66 -0.857559 2 C pz - - Vector 21 Occ=0.000000D+00 E= 2.894243D-01 - MO Center= -2.0D-12, 1.0D-12, 2.0D+00, r^2= 6.2D+00 + 5 7.251758 1 O s 60 4.319015 2 C s + 90 -4.332397 2 C dzz 85 -3.629534 2 C dxx + 88 -3.629534 2 C dyy 69 2.215651 2 C pz + 4 -1.978030 1 O s 14 -1.825438 1 O pz + 17 1.832130 1 O pz 103 -0.834423 2 C fxxz + + Vector 21 Occ=0.000000D+00 E= 2.907922D-01 + MO Center= -1.3D-07, -1.4D-08, 2.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 2.438197 2 C dxz 12 1.470701 1 O px - 89 -1.249675 2 C dyz 106 -1.234364 2 C fxzz - 70 -1.155248 2 C px 15 1.055180 1 O px - 67 1.015680 2 C px 13 -0.753794 1 O py - 101 -0.717926 2 C fxxx 104 -0.717928 2 C fxyy - - Vector 22 Occ=0.000000D+00 E= 2.894243D-01 - MO Center= -8.2D-13, -1.6D-12, 2.0D+00, r^2= 6.2D+00 + 87 2.729917 2 C dxz 12 1.700285 1 O px + 106 -1.407692 2 C fxzz 70 -1.288488 2 C px + 15 1.170394 1 O px 67 1.147136 2 C px + 101 -0.829816 2 C fxxx 104 -0.829818 2 C fxyy + 32 0.771902 1 O dxz 64 -0.728627 2 C px + + Vector 22 Occ=0.000000D+00 E= 2.907922D-01 + MO Center= 2.5D-08, -6.2D-07, 2.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.438197 2 C dyz 13 1.470701 1 O py - 87 1.249675 2 C dxz 109 -1.234364 2 C fyzz - 71 -1.155248 2 C py 16 1.055180 1 O py - 68 1.015680 2 C py 12 0.753794 1 O px - 102 -0.717928 2 C fxxy 107 -0.717926 2 C fyyy - - Vector 23 Occ=0.000000D+00 E= 2.896836D-01 - MO Center= 2.9D-12, 5.9D-13, 7.2D-01, r^2= 8.1D+00 + 89 2.729917 2 C dyz 13 1.700285 1 O py + 109 -1.407692 2 C fyzz 71 -1.288488 2 C py + 16 1.170394 1 O py 68 1.147136 2 C py + 102 -0.829818 2 C fxxy 107 -0.829816 2 C fyyy + 34 0.771902 1 O dyz 65 -0.728627 2 C py + + Vector 23 Occ=0.000000D+00 E= 2.913101D-01 + MO Center= 1.0D-07, 6.3D-07, 7.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.421703 1 O s 4 -4.069712 1 O s - 17 3.634823 1 O pz 85 -2.731252 2 C dxx - 88 -2.731252 2 C dyy 14 -1.652699 1 O pz - 35 -1.560796 1 O dzz 30 -1.174792 1 O dxx - 33 -1.174792 1 O dyy 110 -1.097098 2 C fzzz - - Vector 24 Occ=0.000000D+00 E= 3.488873D-01 - MO Center= 3.7D-14, 4.1D-15, 3.9D-01, r^2= 6.6D+00 + 5 8.580325 1 O s 4 -4.217809 1 O s + 17 3.725114 1 O pz 85 -2.813391 2 C dxx + 88 -2.813391 2 C dyy 14 -1.874211 1 O pz + 35 -1.708923 1 O dzz 30 -1.288601 1 O dxx + 33 -1.288601 1 O dyy 110 -1.091222 2 C fzzz + + Vector 24 Occ=0.000000D+00 E= 3.504335D-01 + MO Center= -5.9D-11, -6.7D-09, 3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 4.319307 2 C px 87 -3.269837 2 C dxz - 15 -2.255280 1 O px 12 -1.807719 1 O px - 101 -0.898528 2 C fxxx 104 -0.898528 2 C fxyy - 68 0.786757 2 C py 32 -0.703549 1 O dxz - 89 -0.595597 2 C dyz 70 0.466148 2 C px - - Vector 25 Occ=0.000000D+00 E= 3.488873D-01 - MO Center= -2.5D-17, 5.3D-15, 3.9D-01, r^2= 6.6D+00 + 68 4.448742 2 C py 89 -3.382931 2 C dyz + 16 -2.387938 1 O py 13 -1.886603 1 O py + 102 -0.902912 2 C fxxy 107 -0.902913 2 C fyyy + 34 -0.726343 1 O dyz 71 0.527542 2 C py + 109 -0.434425 2 C fyzz 83 -0.397687 2 C dyz + + Vector 25 Occ=0.000000D+00 E= 3.504335D-01 + MO Center= -7.3D-11, -2.4D-08, 3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 4.319307 2 C py 89 -3.269837 2 C dyz - 16 -2.255280 1 O py 13 -1.807719 1 O py - 102 -0.898528 2 C fxxy 107 -0.898528 2 C fyyy - 67 -0.786757 2 C px 34 -0.703549 1 O dyz - 87 0.595597 2 C dxz 71 0.466148 2 C py - - Vector 26 Occ=0.000000D+00 E= 3.985507D-01 - MO Center= -5.7D-14, -1.4D-14, 5.3D-01, r^2= 7.5D+00 + 67 4.448742 2 C px 87 -3.382931 2 C dxz + 15 -2.387938 1 O px 12 -1.886603 1 O px + 101 -0.902913 2 C fxxx 104 -0.902912 2 C fxyy + 32 -0.726343 1 O dxz 70 0.527542 2 C px + 106 -0.434425 2 C fxzz 81 -0.397687 2 C dxz + + Vector 26 Occ=0.000000D+00 E= 3.971878D-01 + MO Center= -2.1D-11, -5.6D-08, 5.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 16.589774 2 C s 5 -13.251131 1 O s - 69 -11.909210 2 C pz 4 -4.725052 1 O s - 90 4.694589 2 C dzz 14 -4.106318 1 O pz - 35 -3.213207 1 O dzz 17 -2.868715 1 O pz - 60 2.318102 2 C s 30 -2.061870 1 O dxx - - Vector 27 Occ=0.000000D+00 E= 5.375029D-01 - MO Center= 1.8D-15, 1.1D-15, 4.2D-01, r^2= 4.9D+00 + 59 17.450617 2 C s 5 -13.514259 1 O s + 69 -12.179916 2 C pz 4 -4.877412 1 O s + 90 4.744071 2 C dzz 14 -4.456817 1 O pz + 35 -3.529259 1 O dzz 17 -2.898590 1 O pz + 60 2.316672 2 C s 30 -2.257161 1 O dxx + + Vector 27 Occ=0.000000D+00 E= 5.512540D-01 + MO Center= 1.1D-09, -2.0D-08, 3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.409764 1 O s 5 4.083696 1 O s - 59 -2.886503 2 C s 60 -2.469280 2 C s - 110 1.926112 2 C fzzz 35 -1.734234 1 O dzz - 66 1.739236 2 C pz 14 1.310126 1 O pz - 72 1.279079 2 C pz 17 -1.009835 1 O pz - + 4 5.802354 1 O s 5 5.065365 1 O s + 59 -3.150410 2 C s 60 -2.735590 2 C s + 35 -2.152299 1 O dzz 110 1.979504 2 C fzzz + 66 1.903184 2 C pz 72 1.349708 2 C pz + 84 -1.159091 2 C dzz 14 0.997108 1 O pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.93476855 + x = 0.00000000 y = 0.00000000 z = 0.93770641 moments of inertia (a.u.) ------------------ - 31.043332641187 0.000000000000 0.000000000000 - 0.000000000000 31.043332641187 0.000000000000 + 29.853551946199 0.000000000000 0.000000000000 + 0.000000000000 29.853551946199 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 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 -0.038581 -6.561510 -6.561510 13.084438 - - 2 2 0 0 -7.662926 -3.831463 -3.831463 0.000000 + 1 0 0 1 -0.069277 -6.597445 -6.597445 13.125613 + + 2 2 0 0 -7.624633 -3.812316 -3.812316 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 -7.662926 -3.831463 -3.831463 0.000000 + 2 0 2 0 -7.624633 -3.812316 -3.812316 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.249962 -18.501249 -18.501249 27.752535 - + 2 0 0 2 -9.305681 -18.270165 -18.270165 27.234649 - Parallel integral file used 115 records with 0 large values + + Parallel integral file used 114 records with 0 large values Line search: - step= 1.00 grad=-2.4D-03 hess= 1.2D-03 energy= -113.360940 mode=accept - new step= 1.00 predicted energy= -113.360940 + step= 1.00 grad=-4.6D-03 hess= 4.4D-03 energy= -113.359859 mode=downhill + new step= 0.52 predicted energy= -113.360876 -------- Step 1 -------- - - + + Geometry "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 0.01199357 - 2 C 6.0000 0.00000000 0.00000000 1.13800643 - + 1 O 8.0000 0.00000000 0.00000000 0.01194737 + 2 C 6.0000 0.00000000 0.00000000 1.13805263 + Atomic Mass ----------- - + O 15.994910 C 12.000000 - - Effective nuclear repulsion energy (a.u.) 22.5579200804 + + Effective nuclear repulsion energy (a.u.) 22.5560688152 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 13.0844384559 - - + 0.0000000000 0.0000000000 13.0842638144 + + NWChem DFT Module ----------------- - - + + co_core - - - - The DFT is already converged - - Total DFT energy = -113.360939697366 - - - - NWChem DFT Gradient Module - -------------------------- - - - co_core - - - - charge = 0.00 - wavefunction = closed shell - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.022665 0.000000 0.000000 -0.001109 - 2 C 0.000000 0.000000 2.150520 0.000000 0.000000 0.001109 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 4.00 | - ---------------------------------------- - | WALL | 0.01 | 4.05 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -113.36093970 -1.3D-03 0.00111 0.00111 0.01309 0.02266 15.5 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.12601 0.00111 - - - NWChem DFT Module - ----------------- - - - co_core - - Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1356,7 +1296,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 @@ -1365,7 +1305,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 @@ -1378,7 +1318,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1393,7 +1333,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1407,24 +1347,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 co_core - Time after variat. SCF: 12.6 - Time prior to 1st pass: 12.6 + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 Integral file = ./co_core.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 146 Max. records in file = 24849 + Max. records in memory = 146 Max. records in file = 5311 No. of bits per label = 8 No. of bits per value = 64 #quartets = 8.262D+04 #integrals = 4.939D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 4 moved= 4 time= 0.0 +File balance: exchanges= 3 moved= 11 time= 0.0 Grid_pts file = ./co_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 132523 + Max. records in memory = 5 Max. recs in file = 28330 Memory utilization after 1st SCF pass: @@ -1433,351 +1373,802 @@ File balance: exchanges= 4 moved= 4 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -113.3609399431 -1.36D+02 1.27D-05 3.76D-06 13.2 - d= 0,ls=0.0,diis 2 -113.3609401235 -1.80D-07 3.67D-06 7.28D-07 13.4 + d= 0,ls=0.0,diis 1 -113.3604749064 -1.36D+02 5.88D-04 7.70D-03 20.1 + d= 0,ls=0.0,diis 2 -113.3608306348 -3.56D-04 1.63D-04 1.40D-03 20.4 + d= 0,ls=0.0,diis 3 -113.3608054594 2.52D-05 1.00D-04 1.62D-03 20.6 + d= 0,ls=0.0,diis 4 -113.3609260078 -1.21D-04 3.09D-05 1.36D-04 21.0 + d= 0,ls=0.0,diis 5 -113.3609394668 -1.35D-05 1.96D-06 1.52D-07 21.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -113.3609394846 -1.78D-08 2.31D-07 3.08D-09 21.6 + d= 0,ls=0.0,diis 7 -113.3609394848 -2.78D-10 2.40D-08 8.74D-12 21.8 - Total DFT energy = -113.360940123494 - One electron energy = -198.466998791357 - Coulomb energy = 76.432638382271 - Exchange-Corr. energy = -13.894643538334 - Nuclear repulsion energy = 22.568063823925 + Total DFT energy = -113.360939484840 + One electron energy = -198.442337220531 + Coulomb energy = 76.419053940292 + Exchange-Corr. energy = -13.893725019829 + Nuclear repulsion energy = 22.556068815228 - Numeric. integr. density = 14.000000529629 + Numeric. integr. density = 14.000000513706 + + Total iterative time = 2.7s - Total iterative time = 0.8s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.924075D+01 - MO Center= -6.5D-19, -7.3D-19, 1.2D-02, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.924100D+01 + MO Center= 1.8D-16, -8.1D-15, 1.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.978799 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.029704D+01 - MO Center= -5.3D-18, 1.1D-17, 1.1D+00, r^2= 2.8D-02 + 1 0.978780 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.029726D+01 + MO Center= 5.8D-16, -2.5D-14, 1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 1.003446 2 C s - - Vector 3 Occ=2.000000D+00 E=-1.174976D+00 - MO Center= -1.1D-16, 1.6D-15, 3.3D-01, r^2= 4.2D-01 + 56 1.003432 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.174726D+00 + MO Center= 6.9D-14, -3.4D-12, 3.3D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.447656 1 O s 57 0.233689 2 C s - - Vector 4 Occ=2.000000D+00 E=-5.847164D-01 - MO Center= -1.2D-15, 1.4D-15, 1.0D-03, r^2= 7.6D-01 + 2 0.447732 1 O s 57 0.233501 2 C s + + Vector 4 Occ=2.000000D+00 E=-5.847919D-01 + MO Center= 4.8D-14, -2.2D-12, 1.5D-03, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.342729 1 O s 57 -0.300170 2 C s - 8 -0.298314 1 O pz 2 0.280180 1 O s - 11 -0.275985 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.858736D-01 - MO Center= 1.8D-16, 2.0D-16, 3.1D-01, r^2= 7.9D-01 + 4 0.342497 1 O s 57 -0.300328 2 C s + 8 -0.298197 1 O pz 2 0.280162 1 O s + 11 -0.275876 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.857399D-01 + MO Center= 4.3D-14, -1.2D-12, 3.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.283369 1 O py 10 0.282931 1 O py - 6 0.173887 1 O px 9 0.173618 1 O px - 62 0.163638 2 C py 13 0.162262 1 O py - - Vector 6 Occ=2.000000D+00 E=-4.858736D-01 - MO Center= 1.6D-15, -1.0D-15, 3.1D-01, r^2= 7.9D-01 + 7 0.328030 1 O py 10 0.327539 1 O py + 62 0.189328 2 C py 13 0.187876 1 O py + 65 0.158129 2 C py + + Vector 6 Occ=2.000000D+00 E=-4.857399D-01 + MO Center= 1.5D-14, -1.2D-12, 3.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.283369 1 O px 9 0.282931 1 O px - 7 -0.173887 1 O py 10 -0.173618 1 O py - 61 0.163638 2 C px 12 0.162262 1 O px - - Vector 7 Occ=2.000000D+00 E=-3.865230D-01 - MO Center= 1.6D-16, -5.6D-16, 1.4D+00, r^2= 1.0D+00 + 6 0.328030 1 O px 9 0.327539 1 O px + 61 0.189328 2 C px 12 0.187876 1 O px + 64 0.158129 2 C px + + Vector 7 Occ=2.000000D+00 E=-3.865898D-01 + MO Center= 5.5D-15, -1.1D-12, 1.4D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.347379 2 C s 57 0.326395 2 C s - 66 0.270040 2 C pz 63 0.266309 2 C pz - 8 -0.165340 1 O pz 11 -0.152725 1 O pz - - Vector 8 Occ=0.000000D+00 E=-4.043389D-02 - MO Center= -1.5D-16, 4.8D-16, 1.0D+00, r^2= 2.2D+00 + 59 0.347294 2 C s 57 0.326414 2 C s + 66 0.270078 2 C pz 63 0.266265 2 C pz + 8 -0.165493 1 O pz 11 -0.152908 1 O pz + + Vector 8 Occ=0.000000D+00 E=-4.067182D-02 + MO Center= -6.9D-13, -3.0D-12, 1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.336246 2 C py 67 -0.334026 2 C px - 71 0.245506 2 C py 70 -0.243885 2 C px - 65 0.226023 2 C py 64 -0.224530 2 C px - 62 0.207141 2 C py 61 -0.205773 2 C px - 13 -0.188094 1 O py 12 0.186852 1 O px - - Vector 9 Occ=0.000000D+00 E=-4.043389D-02 - MO Center= 3.3D-15, 3.7D-15, 1.0D+00, r^2= 2.2D+00 + 67 0.395074 2 C px 70 0.287651 2 C px + 64 0.265915 2 C px 68 -0.261208 2 C py + 61 0.243749 2 C px 12 -0.221043 1 O px + 15 -0.215208 1 O px 9 -0.202413 1 O px + 6 -0.189466 1 O px 71 -0.190184 2 C py + + Vector 9 Occ=0.000000D+00 E=-4.067182D-02 + MO Center= 8.4D-13, -2.4D-12, 1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.336246 2 C px 68 0.334026 2 C py - 70 0.245506 2 C px 71 0.243885 2 C py - 64 0.226023 2 C px 65 0.224530 2 C py - 61 0.207141 2 C px 62 0.205773 2 C py - 12 -0.188094 1 O px 13 -0.186852 1 O py - - Vector 10 Occ=0.000000D+00 E= 1.918481D-02 - MO Center= 8.2D-15, -2.9D-15, 4.7D-02, r^2= 9.6D+00 + 68 0.395074 2 C py 71 0.287651 2 C py + 65 0.265915 2 C py 67 0.261208 2 C px + 62 0.243749 2 C py 13 -0.221043 1 O py + 16 -0.215208 1 O py 10 -0.202413 1 O py + 7 -0.189466 1 O py 70 0.190184 2 C px + + Vector 10 Occ=0.000000D+00 E= 1.917460D-02 + MO Center= 1.7D-12, -8.5D-11, 4.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 3.569133 2 C s 5 -1.952868 1 O s - 59 1.245631 2 C s 4 -1.010548 1 O s - 69 -0.678494 2 C pz 14 -0.639288 1 O pz - 72 -0.590033 2 C pz 85 -0.572630 2 C dxx - 88 -0.572630 2 C dyy 90 -0.429692 2 C dzz - - Vector 11 Occ=0.000000D+00 E= 3.936405D-02 - MO Center= 1.0D-14, 2.6D-14, 2.2D+00, r^2= 1.2D+01 + 60 3.568913 2 C s 5 -1.951114 1 O s + 59 1.244224 2 C s 4 -1.010023 1 O s + 69 -0.677865 2 C pz 14 -0.639300 1 O pz + 72 -0.589878 2 C pz 85 -0.572849 2 C dxx + 88 -0.572849 2 C dyy 90 -0.430008 2 C dzz + + Vector 11 Occ=0.000000D+00 E= 3.934971D-02 + MO Center= 8.0D-13, -4.2D-11, 2.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.450419 1 O s 72 1.468445 2 C pz - 59 -1.346890 2 C s 90 -1.189199 2 C dzz - 69 0.987147 2 C pz 85 -0.825386 2 C dxx - 88 -0.825386 2 C dyy 60 0.719366 2 C s - 17 0.678058 1 O pz 35 -0.251729 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 5.155560D-02 - MO Center= 2.5D-15, -2.9D-14, 1.1D+00, r^2= 1.2D+01 + 5 3.447689 1 O s 72 1.468304 2 C pz + 59 -1.345761 2 C s 90 -1.188511 2 C dzz + 69 0.986893 2 C pz 85 -0.824769 2 C dxx + 88 -0.824769 2 C dyy 60 0.719086 2 C s + 17 0.678016 1 O pz 35 -0.251339 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 5.153585D-02 + MO Center= 4.0D-12, 1.1D-10, 1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 1.316315 2 C py 68 -0.579076 2 C py - 109 0.284198 2 C fyzz 89 -0.274352 2 C dyz - 16 -0.198190 1 O py 34 -0.190227 1 O dyz - 102 0.170269 2 C fxxy 107 0.170269 2 C fyyy - - Vector 13 Occ=0.000000D+00 E= 5.155560D-02 - MO Center= -3.1D-14, -4.9D-15, 1.1D+00, r^2= 1.2D+01 + 71 1.318573 2 C py 68 -0.579636 2 C py + 109 0.284332 2 C fyzz 89 -0.274289 2 C dyz + 16 -0.198640 1 O py 34 -0.190189 1 O dyz + 102 0.170421 2 C fxxy 107 0.170421 2 C fyyy + + Vector 13 Occ=0.000000D+00 E= 5.153585D-02 + MO Center= -6.1D-12, -4.1D-12, 1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.316315 2 C px 67 -0.579076 2 C px - 106 0.284198 2 C fxzz 87 -0.274352 2 C dxz - 15 -0.198190 1 O px 32 -0.190227 1 O dxz - 101 0.170269 2 C fxxx 104 0.170269 2 C fxyy - - Vector 14 Occ=0.000000D+00 E= 1.095940D-01 - MO Center= 7.6D-15, -5.0D-15, -4.5D-01, r^2= 9.7D+00 + 70 1.318573 2 C px 67 -0.579636 2 C px + 106 0.284332 2 C fxzz 87 -0.274289 2 C dxz + 15 -0.198640 1 O px 32 -0.190189 1 O dxz + 101 0.170421 2 C fxxx 104 0.170421 2 C fxyy + + Vector 14 Occ=0.000000D+00 E= 1.095893D-01 + MO Center= -1.8D-14, 1.1D-12, -4.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.086219 1 O s 59 -5.044228 2 C s - 17 3.686646 1 O pz 69 2.736109 2 C pz - 90 -1.844434 2 C dzz 85 -1.410101 2 C dxx - 88 -1.410101 2 C dyy 72 -0.765768 2 C pz - 110 -0.717902 2 C fzzz 66 -0.515116 2 C pz - - Vector 15 Occ=0.000000D+00 E= 1.365104D-01 - MO Center= -1.5D-15, 6.0D-15, 1.3D-01, r^2= 1.1D+01 + 5 6.078704 1 O s 59 -5.037494 2 C s + 17 3.684394 1 O pz 69 2.734845 2 C pz + 90 -1.843147 2 C dzz 85 -1.408489 2 C dxx + 88 -1.408489 2 C dyy 72 -0.765173 2 C pz + 110 -0.717645 2 C fzzz 66 -0.514449 2 C pz + + Vector 15 Occ=0.000000D+00 E= 1.364998D-01 + MO Center= -1.5D-14, 1.5D-12, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.782745 1 O py 71 -1.706699 2 C py - 68 -1.015967 2 C py 89 0.880142 2 C dyz - 34 0.525028 1 O dyz 83 0.332256 2 C dyz - 54 0.196755 1 O fyzz 109 -0.179000 2 C fyzz - - Vector 16 Occ=0.000000D+00 E= 1.365104D-01 - MO Center= -3.2D-15, -9.4D-16, 1.3D-01, r^2= 1.1D+01 + 16 2.781548 1 O py 71 -1.705717 2 C py + 68 -1.015291 2 C py 89 0.879294 2 C dyz + 34 0.524446 1 O dyz 83 0.331617 2 C dyz + 54 0.196668 1 O fyzz 109 -0.178667 2 C fyzz + + Vector 16 Occ=0.000000D+00 E= 1.364998D-01 + MO Center= 3.6D-14, -1.9D-12, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.782745 1 O px 70 -1.706699 2 C px - 67 -1.015967 2 C px 87 0.880142 2 C dxz - 32 0.525028 1 O dxz 81 0.332256 2 C dxz - 51 0.196755 1 O fxzz 106 -0.179000 2 C fxzz - - Vector 17 Occ=0.000000D+00 E= 1.863405D-01 - MO Center= 9.1D-15, -1.4D-14, 6.4D-02, r^2= 1.1D+01 + 15 2.781548 1 O px 70 -1.705717 2 C px + 67 -1.015291 2 C px 87 0.879294 2 C dxz + 32 0.524446 1 O dxz 81 0.331617 2 C dxz + 51 0.196668 1 O fxzz 106 -0.178667 2 C fxzz + + Vector 17 Occ=0.000000D+00 E= 1.863225D-01 + MO Center= 3.4D-14, -1.5D-12, 6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 9.755889 1 O s 60 -4.825695 2 C s - 59 -4.643486 2 C s 69 2.198606 2 C pz - 72 2.148171 2 C pz 4 1.739078 1 O s - 90 -1.205315 2 C dzz 14 0.978006 1 O pz - 17 0.565262 1 O pz 66 0.352118 2 C pz - - Vector 18 Occ=0.000000D+00 E= 2.071186D-01 - MO Center= 2.9D-15, -1.8D-16, 1.1D+00, r^2= 5.0D+00 + 5 9.749730 1 O s 60 -4.824332 2 C s + 59 -4.640033 2 C s 69 2.196955 2 C pz + 72 2.148224 2 C pz 4 1.736917 1 O s + 90 -1.204791 2 C dzz 14 0.980701 1 O pz + 17 0.565448 1 O pz 66 0.351065 2 C pz + + Vector 18 Occ=0.000000D+00 E= 2.071099D-01 + MO Center= 1.2D-14, -5.3D-13, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 1.798467 2 C dxy 105 -0.185349 2 C fxyz - - Vector 19 Occ=0.000000D+00 E= 2.071188D-01 - MO Center= -3.2D-15, -1.0D-15, 1.1D+00, r^2= 5.0D+00 + 86 1.798327 2 C dxy 105 -0.185062 2 C fxyz + + Vector 19 Occ=0.000000D+00 E= 2.071100D-01 + MO Center= 1.0D-14, -4.1D-13, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.899233 2 C dxx 88 0.899233 2 C dyy - - Vector 20 Occ=0.000000D+00 E= 2.274279D-01 - MO Center= 2.4D-14, -3.0D-14, 2.2D+00, r^2= 9.0D+00 + 85 0.899163 2 C dxx 88 -0.899163 2 C dyy + + Vector 20 Occ=0.000000D+00 E= 2.274015D-01 + MO Center= 9.5D-13, -4.4D-11, 2.2D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.893367 1 O s 60 4.376178 2 C s - 90 -4.278883 2 C dzz 85 -3.575883 2 C dxx - 88 -3.575883 2 C dyy 69 2.171656 2 C pz - 4 -1.954219 1 O s 14 -1.778486 1 O pz - 17 1.786040 1 O pz 66 -0.856596 2 C pz - - Vector 21 Occ=0.000000D+00 E= 2.894564D-01 - MO Center= 3.1D-13, -1.6D-12, 2.0D+00, r^2= 6.2D+00 + 5 6.883979 1 O s 60 4.377676 2 C s + 90 -4.277458 2 C dzz 85 -3.574492 2 C dxx + 88 -3.574492 2 C dyy 69 2.170535 2 C pz + 4 -1.953664 1 O s 14 -1.777352 1 O pz + 17 1.784885 1 O pz 66 -0.857729 2 C pz + + Vector 21 Occ=0.000000D+00 E= 2.894186D-01 + MO Center= 2.2D-12, -2.1D-10, 2.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.690881 2 C dyz 13 1.624353 1 O py - 109 -1.362827 2 C fyzz 71 -1.274835 2 C py - 16 1.164272 1 O py 68 1.121089 2 C py - 102 -0.792898 2 C fxxy 107 -0.792897 2 C fyyy - 34 0.758476 1 O dyz 65 -0.690735 2 C py - - Vector 22 Occ=0.000000D+00 E= 2.894564D-01 - MO Center= 4.7D-13, 9.0D-14, 2.0D+00, r^2= 6.2D+00 + 89 2.739660 2 C dyz 13 1.652318 1 O py + 109 -1.386878 2 C fyzz 71 -1.298105 2 C py + 16 1.185687 1 O py 68 1.141225 2 C py + 102 -0.806588 2 C fxxy 107 -0.806586 2 C fyyy + 34 0.772147 1 O dyz 65 -0.702488 2 C py + + Vector 22 Occ=0.000000D+00 E= 2.894186D-01 + MO Center= 2.6D-12, 1.7D-12, 2.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 2.690881 2 C dxz 12 1.624353 1 O px - 106 -1.362827 2 C fxzz 70 -1.274835 2 C px - 15 1.164272 1 O px 67 1.121089 2 C px - 101 -0.792897 2 C fxxx 104 -0.792898 2 C fxyy - 32 0.758476 1 O dxz 64 -0.690735 2 C px - - Vector 23 Occ=0.000000D+00 E= 2.897283D-01 - MO Center= -7.9D-13, 1.6D-12, 7.2D-01, r^2= 8.1D+00 + 87 2.739660 2 C dxz 12 1.652318 1 O px + 106 -1.386878 2 C fxzz 70 -1.298105 2 C px + 15 1.185687 1 O px 67 1.141225 2 C px + 101 -0.806586 2 C fxxx 104 -0.806588 2 C fxyy + 32 0.772147 1 O dxz 64 -0.702488 2 C px + + Vector 23 Occ=0.000000D+00 E= 2.896763D-01 + MO Center= -5.7D-12, 2.4D-10, 7.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.425361 1 O s 4 -4.073025 1 O s - 17 3.636882 1 O pz 85 -2.733129 2 C dxx - 88 -2.733129 2 C dyy 14 -1.657509 1 O pz - 35 -1.564032 1 O dzz 30 -1.177313 1 O dxx - 33 -1.177313 1 O dyy 110 -1.096894 2 C fzzz - - Vector 24 Occ=0.000000D+00 E= 3.489303D-01 - MO Center= 9.8D-17, 1.3D-14, 3.9D-01, r^2= 6.6D+00 + 5 8.421084 1 O s 4 -4.069140 1 O s + 17 3.634448 1 O pz 85 -2.730919 2 C dxx + 88 -2.730919 2 C dyy 14 -1.651846 1 O pz + 35 -1.560233 1 O dzz 30 -1.174352 1 O dxx + 33 -1.174352 1 O dyy 110 -1.097130 2 C fzzz + + Vector 24 Occ=0.000000D+00 E= 3.488806D-01 + MO Center= -4.1D-13, 2.8D-12, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 4.391737 2 C py 89 -3.325016 2 C dyz - 16 -2.294512 1 O py 13 -1.838687 1 O py - 102 -0.913073 2 C fxxy 107 -0.913074 2 C fyyy - 34 -0.715391 1 O dyz 71 0.475012 2 C py - 109 -0.442750 2 C fyzz 83 -0.381865 2 C dyz - - Vector 25 Occ=0.000000D+00 E= 3.489303D-01 - MO Center= -2.9D-14, 9.0D-16, 3.9D-01, r^2= 6.6D+00 + 67 4.389933 2 C px 87 -3.323236 2 C dxz + 15 -2.291887 1 O px 12 -1.837173 1 O px + 101 -0.913313 2 C fxxx 104 -0.913313 2 C fxyy + 32 -0.715044 1 O dxz 70 0.473573 2 C px + 106 -0.442945 2 C fxzz 81 -0.381410 2 C dxz + + Vector 25 Occ=0.000000D+00 E= 3.488806D-01 + MO Center= 4.0D-14, 1.3D-11, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 4.391737 2 C px 87 -3.325016 2 C dxz - 15 -2.294512 1 O px 12 -1.838687 1 O px - 101 -0.913074 2 C fxxx 104 -0.913073 2 C fxyy - 32 -0.715391 1 O dxz 70 0.475012 2 C px - 106 -0.442750 2 C fxzz 81 -0.381865 2 C dxz - - Vector 26 Occ=0.000000D+00 E= 3.985324D-01 - MO Center= -4.4D-15, -3.6D-14, 5.2D-01, r^2= 7.5D+00 + 68 4.389933 2 C py 89 -3.323236 2 C dyz + 16 -2.291887 1 O py 13 -1.837173 1 O py + 102 -0.913313 2 C fxxy 107 -0.913313 2 C fyyy + 34 -0.715044 1 O dyz 71 0.473573 2 C py + 109 -0.442945 2 C fyzz 83 -0.381410 2 C dyz + + Vector 26 Occ=0.000000D+00 E= 3.985560D-01 + MO Center= -6.8D-14, 4.8D-12, 5.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 16.608837 2 C s 5 -13.257676 1 O s - 69 -11.915593 2 C pz 4 -4.727903 1 O s - 90 4.695824 2 C dzz 14 -4.113759 1 O pz - 35 -3.220107 1 O dzz 17 -2.869601 1 O pz - 60 2.317928 2 C s 30 -2.066135 1 O dxx - - Vector 27 Occ=0.000000D+00 E= 5.378747D-01 - MO Center= 4.3D-15, 1.5D-15, 4.2D-01, r^2= 4.9D+00 + 59 16.586356 2 C s 5 -13.250051 1 O s + 69 -11.908113 2 C pz 4 -4.724533 1 O s + 90 4.694397 2 C dzz 14 -4.104976 1 O pz + 35 -3.211947 1 O dzz 17 -2.868575 1 O pz + 60 2.318126 2 C s 30 -2.061100 1 O dxx + + Vector 27 Occ=0.000000D+00 E= 5.374394D-01 + MO Center= 1.1D-13, -6.2D-12, 4.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.420520 1 O s 5 4.105888 1 O s - 59 -2.895293 2 C s 60 -2.475702 2 C s - 110 1.927804 2 C fzzz 35 -1.742953 1 O dzz - 66 1.742928 2 C pz 14 1.304808 1 O pz - 72 1.280739 2 C pz 84 -1.018066 2 C dzz - + 4 5.407855 1 O s 5 4.079616 1 O s + 59 -2.884899 2 C s 60 -2.468121 2 C s + 110 1.925835 2 C fzzz 35 -1.732665 1 O dzz + 66 1.738584 2 C pz 14 1.311099 1 O pz + 72 1.278773 2 C pz 17 -1.010287 1 O pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.93483680 + x = 0.00000000 y = 0.00000000 z = 0.93475609 moments of inertia (a.u.) ------------------ - 31.015432610628 0.000000000000 0.000000000000 - 0.000000000000 31.015432610628 0.000000000000 + 31.048428546870 0.000000000000 0.000000000000 + 0.000000000000 31.048428546870 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 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 -0.039936 -6.562665 -6.562665 13.085395 - - 2 2 0 0 -7.662490 -3.831245 -3.831245 0.000000 + 1 0 0 1 -0.038452 -6.561358 -6.561358 13.084264 + + 2 2 0 0 -7.663088 -3.831544 -3.831544 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 -7.662490 -3.831245 -3.831245 0.000000 + 2 0 2 0 -7.663088 -3.831544 -3.831544 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.253031 -18.496701 -18.496701 27.740371 - + 2 0 0 2 -9.249722 -18.502240 -18.502240 27.754757 - Parallel integral file used 116 records with 0 large values + + Parallel integral file used 115 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + co_core + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.022577 0.000000 0.000000 -0.001330 + 2 C 0.000000 0.000000 2.150608 0.000000 0.000000 0.001330 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.09 | 4.47 | + ---------------------------------------- + | WALL | 0.48 | 9.19 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -113.36093948 -1.3D-03 0.00133 0.00133 0.01303 0.02258 327.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.12611 0.00133 + + + NWChem DFT Module + ----------------- + + + co_core + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 2 + No. of electrons : 14 + Alpha electrons : 7 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 110 + number of shells: 28 + 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 10.0 434 + C 0.70 49 9.0 434 + Grid pruning is: on + Number of quadrature shells: 98 + 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 30 iters 30 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 : + +co_core + + Time after variat. SCF: 27.7 + Time prior to 1st pass: 27.8 + + Integral file = ./co_core.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 146 Max. records in file = 5309 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 8.262D+04 #integrals = 4.939D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 3 moved= 14 time= 0.0 + + + Grid_pts file = ./co_core.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 28330 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 23.14 23135478 + Stack Space remaining (MW): 32.77 32767373 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -113.3609398368 -1.36D+02 1.52D-05 5.40D-06 30.2 + d= 0,ls=0.0,diis 2 -113.3609400955 -2.59D-07 4.41D-06 1.05D-06 30.8 + d= 0,ls=0.0,diis 3 -113.3609400781 1.74D-08 2.72D-06 1.19D-06 32.2 + d= 0,ls=0.0,diis 4 -113.3609401673 -8.92D-08 8.27D-07 9.60D-08 33.7 + d= 0,ls=0.0,diis 5 -113.3609401768 -9.55D-09 5.32D-08 1.09D-10 35.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -113.3609401769 -1.31D-11 6.16D-09 2.06D-12 36.8 + d= 0,ls=0.0,diis 7 -113.3609401769 3.98D-13 7.61D-10 9.27D-15 37.4 + + + Total DFT energy = -113.360940176852 + One electron energy = -198.465397506822 + Coulomb energy = 76.430620205055 + Exchange-Corr. energy = -13.894393364883 + Nuclear repulsion energy = 22.568230489797 + + Numeric. integr. density = 14.000000525323 + + Total iterative time = 9.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.924097D+01 + MO Center= -5.3D-13, -5.3D-13, 1.2D-02, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.978800 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.029704D+01 + MO Center= 4.7D-13, 4.7D-13, 1.1D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.003448 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.175065D+00 + MO Center= 4.3D-10, 4.3D-10, 3.3D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.447677 1 O s 57 0.233674 2 C s + + Vector 4 Occ=2.000000D+00 E=-5.847966D-01 + MO Center= 1.4D-10, 1.4D-10, 9.0D-04, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.342733 1 O s 57 -0.300116 2 C s + 8 -0.298359 1 O pz 2 0.280171 1 O s + 11 -0.276021 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.859497D-01 + MO Center= 2.1D-10, 2.1D-10, 3.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.235115 1 O px 7 -0.235114 1 O py + 9 0.234747 1 O px 10 -0.234746 1 O py + + Vector 6 Occ=2.000000D+00 E=-4.859497D-01 + MO Center= 4.2D-10, 4.2D-10, 3.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.235114 1 O px 7 0.235115 1 O py + 9 0.234746 1 O px 10 0.234747 1 O py + + Vector 7 Occ=2.000000D+00 E=-3.865323D-01 + MO Center= -4.1D-10, -4.1D-10, 1.4D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.347413 2 C s 57 0.326446 2 C s + 66 0.270019 2 C pz 63 0.266290 2 C pz + 8 -0.165304 1 O pz 11 -0.152688 1 O pz + + Vector 8 Occ=0.000000D+00 E=-4.045860D-02 + MO Center= 2.5D-09, 2.5D-09, 1.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.335131 2 C px 68 0.335127 2 C py + 70 0.244626 2 C px 71 0.244623 2 C py + 64 0.225295 2 C px 65 0.225292 2 C py + 61 0.206478 2 C px 62 0.206476 2 C py + 12 -0.187458 1 O px 13 -0.187456 1 O py + + Vector 9 Occ=0.000000D+00 E=-4.045860D-02 + MO Center= 1.8D-10, 1.8D-10, 1.0D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.335127 2 C px 68 -0.335131 2 C py + 70 0.244623 2 C px 71 -0.244626 2 C py + 64 0.225292 2 C px 65 -0.225295 2 C py + 61 0.206476 2 C px 62 -0.206478 2 C py + 12 -0.187456 1 O px 13 0.187458 1 O py + + Vector 10 Occ=0.000000D+00 E= 1.917818D-02 + MO Center= 1.3D-08, 1.3D-08, 4.6D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 3.568847 2 C s 5 -1.953282 1 O s + 59 1.245798 2 C s 4 -1.010500 1 O s + 69 -0.678647 2 C pz 14 -0.639223 1 O pz + 72 -0.590239 2 C pz 85 -0.572460 2 C dxx + 88 -0.572460 2 C dyy 90 -0.429470 2 C dzz + + Vector 11 Occ=0.000000D+00 E= 3.936349D-02 + MO Center= -3.8D-09, -3.8D-09, 2.2D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.450158 1 O s 72 1.468275 2 C pz + 59 -1.346805 2 C s 90 -1.189363 2 C dzz + 69 0.987094 2 C pz 85 -0.825559 2 C dxx + 88 -0.825559 2 C dyy 60 0.720158 2 C s + 17 0.678115 1 O pz 35 -0.251748 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 5.155172D-02 + MO Center= 1.0D-09, 1.0D-09, 1.1D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.932753 2 C px 71 -0.932750 2 C py + 67 -0.410337 2 C px 68 0.410336 2 C py + 106 0.201386 2 C fxzz 109 -0.201385 2 C fyzz + 87 -0.194400 2 C dxz 89 0.194399 2 C dyz + + Vector 13 Occ=0.000000D+00 E= 5.155172D-02 + MO Center= -6.1D-09, -6.1D-09, 1.1D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.932750 2 C px 71 0.932753 2 C py + 67 -0.410336 2 C px 68 -0.410337 2 C py + 106 0.201385 2 C fxzz 109 0.201386 2 C fyzz + 87 -0.194399 2 C dxz 89 -0.194400 2 C dyz + + Vector 14 Occ=0.000000D+00 E= 1.095875D-01 + MO Center= -1.6D-09, -1.6D-09, -4.5D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.085785 1 O s 59 -5.043925 2 C s + 17 3.686585 1 O pz 69 2.735840 2 C pz + 90 -1.844281 2 C dzz 85 -1.410074 2 C dxx + 88 -1.410074 2 C dyy 72 -0.765893 2 C pz + 110 -0.717868 2 C fzzz 66 -0.515102 2 C pz + + Vector 15 Occ=0.000000D+00 E= 1.364997D-01 + MO Center= 8.8D-10, 8.8D-10, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.968218 1 O px 16 -1.967946 1 O py + 70 -1.207172 2 C px 71 1.207006 2 C py + 67 -0.718597 2 C px 68 0.718498 2 C py + 87 0.622492 2 C dxz 89 -0.622406 2 C dyz + 32 0.371326 1 O dxz 34 -0.371275 1 O dyz + + Vector 16 Occ=0.000000D+00 E= 1.364997D-01 + MO Center= -3.2D-09, -3.2D-09, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.967946 1 O px 16 1.968218 1 O py + 70 -1.207006 2 C px 71 -1.207172 2 C py + 67 -0.718498 2 C px 68 -0.718597 2 C py + 87 0.622406 2 C dxz 89 0.622492 2 C dyz + 32 0.371275 1 O dxz 34 0.371326 1 O dyz + + Vector 17 Occ=0.000000D+00 E= 1.863300D-01 + MO Center= -1.7D-09, -1.7D-09, 6.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.756042 1 O s 60 -4.825923 2 C s + 59 -4.643668 2 C s 69 2.198643 2 C pz + 72 2.148119 2 C pz 4 1.739018 1 O s + 90 -1.205142 2 C dzz 14 0.978005 1 O pz + 17 0.565417 1 O pz 66 0.352116 2 C pz + + Vector 18 Occ=0.000000D+00 E= 2.071141D-01 + MO Center= 1.9D-09, 1.9D-09, 1.1D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 1.798446 2 C dxy 105 -0.185365 2 C fxyz + + Vector 19 Occ=0.000000D+00 E= 2.071142D-01 + MO Center= 2.1D-09, 2.1D-09, 1.1D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.899222 2 C dxx 88 -0.899222 2 C dyy + + Vector 20 Occ=0.000000D+00 E= 2.274295D-01 + MO Center= 1.4D-09, 1.4D-09, 2.2D+00, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.894345 1 O s 60 4.375927 2 C s + 90 -4.279034 2 C dzz 85 -3.575982 2 C dxx + 88 -3.575982 2 C dyy 69 2.171964 2 C pz + 4 -1.954222 1 O s 14 -1.778470 1 O pz + 17 1.786233 1 O pz 66 -0.856613 2 C pz + + Vector 21 Occ=0.000000D+00 E= 2.894554D-01 + MO Center= -1.7D-08, -1.7D-08, 2.0D+00, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 1.936964 2 C dxz 89 1.937464 2 C dyz + 12 1.169240 1 O px 13 1.169542 1 O py + 106 -0.981033 2 C fxzz 109 -0.981286 2 C fyzz + 70 -0.917683 2 C px 71 -0.917920 2 C py + 15 0.838090 1 O px 16 0.838306 1 O py + + Vector 22 Occ=0.000000D+00 E= 2.894554D-01 + MO Center= -1.8D-10, -1.8D-10, 2.0D+00, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 1.937464 2 C dxz 89 -1.936964 2 C dyz + 12 1.169542 1 O px 13 -1.169240 1 O py + 106 -0.981286 2 C fxzz 109 0.981033 2 C fyzz + 70 -0.917920 2 C px 71 0.917683 2 C py + 15 0.838306 1 O px 16 -0.838090 1 O py + + Vector 23 Occ=0.000000D+00 E= 2.897243D-01 + MO Center= 2.2D-08, 2.2D-08, 7.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.425069 1 O s 4 -4.072906 1 O s + 17 3.636893 1 O pz 85 -2.733088 2 C dxx + 88 -2.733088 2 C dyy 14 -1.657452 1 O pz + 35 -1.563935 1 O dzz 30 -1.177249 1 O dxx + 33 -1.177249 1 O dyy 110 -1.096918 2 C fzzz + + Vector 24 Occ=0.000000D+00 E= 3.489236D-01 + MO Center= -2.0D-09, -2.0D-09, 3.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 3.105331 2 C px 68 -3.105510 2 C py + 87 -2.351099 2 C dxz 89 2.351234 2 C dyz + 15 -1.622486 1 O px 16 1.622580 1 O py + 12 -1.300063 1 O px 13 1.300138 1 O py + 101 -0.645619 2 C fxxx 102 0.645656 2 C fxxy + + Vector 25 Occ=0.000000D+00 E= 3.489236D-01 + MO Center= -5.0D-09, -5.0D-09, 3.9D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 3.105510 2 C px 68 3.105331 2 C py + 87 -2.351234 2 C dxz 89 -2.351099 2 C dyz + 15 -1.622580 1 O px 16 -1.622486 1 O py + 12 -1.300138 1 O px 13 -1.300063 1 O py + 101 -0.645656 2 C fxxx 102 -0.645619 2 C fxxy + + Vector 26 Occ=0.000000D+00 E= 3.985202D-01 + MO Center= -2.5D-09, -2.5D-09, 5.2D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 16.608841 2 C s 5 -13.257154 1 O s + 69 -11.915311 2 C pz 4 -4.727956 1 O s + 90 4.695650 2 C dzz 14 -4.113806 1 O pz + 35 -3.220231 1 O dzz 17 -2.869493 1 O pz + 60 2.317979 2 C s 30 -2.066160 1 O dxx + + Vector 27 Occ=0.000000D+00 E= 5.378552D-01 + MO Center= 1.4D-09, 1.4D-09, 4.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.420363 1 O s 5 4.106412 1 O s + 59 -2.895378 2 C s 60 -2.475731 2 C s + 110 1.927646 2 C fzzz 35 -1.742995 1 O dzz + 66 1.742873 2 C pz 14 1.304666 1 O pz + 72 1.280778 2 C pz 84 -1.018044 2 C dzz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.93483792 + + moments of inertia (a.u.) + ------------------ + 31.014974515782 0.000000000000 0.000000000000 + 0.000000000000 31.014974515782 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 + + 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 -0.039306 -6.562358 -6.562358 13.085411 + + 2 2 0 0 -7.662031 -3.831015 -3.831015 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 -7.662031 -3.831015 -3.831015 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.251304 -18.495738 -18.495738 27.740171 + + + Parallel integral file used 115 records with 0 large values Line search: - step= 1.00 grad=-1.1D-06 hess= 6.3D-07 energy= -113.360940 mode=accept + step= 1.00 grad=-1.5D-06 hess= 8.3D-07 energy= -113.360940 mode=accept new step= 1.00 predicted energy= -113.360940 -------- Step 2 -------- - - + + Geometry "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 0.01224663 - 2 C 6.0000 0.00000000 0.00000000 1.13775337 - + 1 O 8.0000 0.00000000 0.00000000 0.01225079 + 2 C 6.0000 0.00000000 0.00000000 1.13774921 + Atomic Mass ----------- - + O 15.994910 C 12.000000 - - Effective nuclear repulsion energy (a.u.) 22.5680638239 + + Effective nuclear repulsion energy (a.u.) 22.5682304898 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 13.0853948704 - - + 0.0000000000 0.0000000000 13.0854105775 + + NWChem DFT Module ----------------- - - + + co_core - - + + The DFT is already converged - Total DFT energy = -113.360940123494 + Total DFT energy = -113.360940176852 + + - - NWChem DFT Gradient Module -------------------------- - - + + co_core - - + + charge = 0.00 wavefunction = closed shell @@ -1788,20 +2179,20 @@ File balance: exchanges= 4 moved= 4 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.023143 0.000000 0.000000 -0.000004 - 2 C 0.000000 0.000000 2.150042 0.000000 0.000000 0.000004 - + 1 O 0.000000 0.000000 0.023151 0.000000 0.000000 0.000120 + 2 C 0.000000 0.000000 2.150034 0.000000 0.000000 -0.000120 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 4.05 | + | CPU | 0.00 | 8.87 | ---------------------------------------- - | WALL | 0.01 | 4.06 | + | WALL | 0.01 | 9.01 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -113.36094012 -4.3D-07 0.00000 0.00000 0.00028 0.00048 21.9 +@ 2 -113.36094018 -6.9D-07 0.00012 0.00012 0.00033 0.00057 477.8 ok ok ok ok @@ -1810,11 +2201,11 @@ File balance: exchanges= 4 moved= 4 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.12551 0.00000 - + 1 Stretch 1 2 1.12550 -0.00012 + ---------------------- Optimization converged @@ -1823,7 +2214,7 @@ File balance: exchanges= 4 moved= 4 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -113.36094012 -4.3D-07 0.00000 0.00000 0.00028 0.00048 21.9 +@ 2 -113.36094018 -6.9D-07 0.00012 0.00012 0.00033 0.00057 477.8 ok ok ok ok @@ -1832,59 +2223,59 @@ File balance: exchanges= 4 moved= 4 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.12551 0.00000 - - - + 1 Stretch 1 2 1.12550 -0.00012 + + + Geometry "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 0.01224663 - 2 C 6.0000 0.00000000 0.00000000 1.13775337 - + 1 O 8.0000 0.00000000 0.00000000 0.01225079 + 2 C 6.0000 0.00000000 0.00000000 1.13774921 + Atomic Mass ----------- - + O 15.994910 C 12.000000 - - Effective nuclear repulsion energy (a.u.) 22.5680638239 + + Effective nuclear repulsion energy (a.u.) 22.5682304898 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 13.0853948704 - - + 0.0000000000 0.0000000000 13.0854105775 + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.12551 -0.02449 - + 1 Stretch 1 2 1.12550 -0.02450 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 C | 1 O | 2.12690 | 1.12551 + 2 C | 1 O | 2.12688 | 1.12550 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== @@ -1892,23 +2283,23 @@ File balance: exchanges= 4 moved= 4 time= 0.0 - Task times cpu: 17.7s wall: 21.8s - - + Task times cpu: 70.0s wall: 474.9s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + co_core - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1926,14 +2317,14 @@ File balance: exchanges= 4 moved= 4 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.500 Slater Exchange Functional 0.500 local Perdew 1991 LDA Correlation Functional 0.500 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1946,7 +2337,7 @@ File balance: exchanges= 4 moved= 4 time= 0.0 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1961,7 +2352,7 @@ File balance: exchanges= 4 moved= 4 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1975,24 +2366,24 @@ File balance: exchanges= 4 moved= 4 time= 0.0 co_core - Time after variat. SCF: 17.8 - Time prior to 1st pass: 17.8 + Time after variat. SCF: 80.8 + Time prior to 1st pass: 81.0 Integral file = ./co_core.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 146 Max. records in file = 24849 + Max. records in memory = 146 Max. records in file = 5311 No. of bits per label = 8 No. of bits per value = 64 #quartets = 8.262D+04 #integrals = 4.939D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 3 moved= 4 time= 0.0 +File balance: exchanges= 3 moved= 14 time= 0.0 Grid_pts file = ./co_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 132523 + Max. records in memory = 5 Max. recs in file = 28330 Memory utilization after 1st SCF pass: @@ -2001,321 +2392,321 @@ File balance: exchanges= 3 moved= 4 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -112.6141985987 -1.35D+02 3.62D-03 1.08D-01 18.3 - d= 0,ls=0.0,diis 2 -112.6167620976 -2.56D-03 2.22D-04 1.82D-03 18.4 - d= 0,ls=0.0,diis 3 -112.6169017966 -1.40D-04 5.91D-05 2.01D-04 18.5 - d= 0,ls=0.0,diis 4 -112.6169190875 -1.73D-05 2.06D-05 6.85D-05 18.6 - d= 0,ls=0.0,diis 5 -112.6169245165 -5.43D-06 6.58D-06 2.53D-06 18.7 - d= 0,ls=0.0,diis 6 -112.6169247588 -2.42D-07 1.34D-06 1.18D-07 18.8 + d= 0,ls=0.0,diis 1 -112.6141982885 -1.35D+02 3.62D-03 1.08D-01 83.8 + d= 0,ls=0.0,diis 2 -112.6167633787 -2.57D-03 2.21D-04 1.83D-03 84.4 + d= 0,ls=0.0,diis 3 -112.6169047778 -1.41D-04 5.46D-05 1.82D-04 85.1 + d= 0,ls=0.0,diis 4 -112.6169216721 -1.69D-05 1.80D-05 4.24D-05 85.7 + d= 0,ls=0.0,diis 5 -112.6169248757 -3.20D-06 6.67D-06 3.63D-06 86.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -112.6169252101 -3.34D-07 1.36D-06 1.33D-07 86.8 + d= 0,ls=0.0,diis 7 -112.6169252227 -1.25D-08 2.37D-07 1.32D-09 88.5 - Total DFT energy = -112.616924758800 - One electron energy = -198.321040358662 - Coulomb energy = 76.258746426831 - Exchange-Corr. energy = -13.122694650895 - Nuclear repulsion energy = 22.568063823925 + Total DFT energy = -112.616925222671 + One electron energy = -198.321020039891 + Coulomb energy = 76.258530643086 + Exchange-Corr. energy = -13.122666315663 + Nuclear repulsion energy = 22.568230489797 - Numeric. integr. density = 14.000000520350 + Numeric. integr. density = 14.000000520480 + + Total iterative time = 7.6s - Total iterative time = 1.0s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.969071D+01 - MO Center= -9.2D-19, -7.6D-19, 1.2D-02, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.969069D+01 + MO Center= -2.9D-14, -1.6D-14, 1.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.969929 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.063039D+01 - MO Center= 2.8D-17, 3.5D-17, 1.1D+00, r^2= 2.8D-02 + MO Center= 2.9D-14, 2.6D-14, 1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.977038 2 C s - + 56 0.977039 2 C s + Vector 3 Occ=2.000000D+00 E=-1.299943D+00 - MO Center= 2.5D-16, 8.2D-16, 3.3D-01, r^2= 4.2D-01 + MO Center= 1.8D-11, 1.3D-11, 3.3D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.457600 1 O s 57 0.245064 2 C s - - Vector 4 Occ=2.000000D+00 E=-6.627239D-01 - MO Center= -9.2D-16, 4.6D-16, -6.3D-03, r^2= 7.4D-01 + 2 0.457595 1 O s 57 0.245069 2 C s + + Vector 4 Occ=2.000000D+00 E=-6.627147D-01 + MO Center= -6.6D-12, -7.5D-12, -6.3D-03, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.364548 1 O s 57 -0.310631 2 C s - 8 -0.296632 1 O pz 11 -0.287065 1 O pz - 2 0.281062 1 O s - - Vector 5 Occ=2.000000D+00 E=-5.430435D-01 - MO Center= -5.2D-16, -5.2D-16, 3.0D-01, r^2= 7.9D-01 + 4 0.364552 1 O s 57 -0.310634 2 C s + 8 -0.296629 1 O pz 11 -0.287061 1 O pz + 2 0.281066 1 O s + + Vector 5 Occ=2.000000D+00 E=-5.430413D-01 + MO Center= 1.9D-13, 5.4D-12, 3.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.268246 1 O px 6 0.253547 1 O px - 10 0.215451 1 O py 7 0.203645 1 O py - 12 0.153484 1 O px - - Vector 6 Occ=2.000000D+00 E=-5.430435D-01 - MO Center= 9.4D-16, -1.1D-15, 3.0D-01, r^2= 7.9D-01 + 9 0.246276 1 O px 10 -0.240254 1 O py + 6 0.232781 1 O px 7 -0.227089 1 O py + + Vector 6 Occ=2.000000D+00 E=-5.430413D-01 + MO Center= -1.9D-11, -2.1D-11, 3.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.268246 1 O py 7 0.253547 1 O py - 9 -0.215451 1 O px 6 -0.203645 1 O px - 13 0.153484 1 O py - - Vector 7 Occ=2.000000D+00 E=-4.431260D-01 - MO Center= 7.1D-16, 8.8D-16, 1.4D+00, r^2= 1.0D+00 + 10 0.246276 1 O py 9 0.240254 1 O px + 7 0.232781 1 O py 6 0.227089 1 O px + + Vector 7 Occ=2.000000D+00 E=-4.431259D-01 + MO Center= -9.9D-12, -9.6D-12, 1.4D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.360295 2 C s 57 0.340045 2 C s - 66 0.283322 2 C pz 63 0.260454 2 C pz - 8 -0.157458 1 O pz 11 -0.154435 1 O pz - - Vector 8 Occ=0.000000D+00 E= 2.125285D-02 - MO Center= -1.8D-14, 4.9D-15, 1.3D+00, r^2= 4.3D+00 + 59 0.360291 2 C s 57 0.340040 2 C s + 66 0.283324 2 C pz 63 0.260457 2 C pz + 8 -0.157459 1 O pz 11 -0.154435 1 O pz + + Vector 8 Occ=0.000000D+00 E= 2.125623D-02 + MO Center= 4.7D-10, 4.7D-10, 1.3D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.694973 2 C px 15 -0.416413 1 O px - 67 0.388629 2 C px 71 -0.270825 2 C py - 64 0.269160 2 C px 12 -0.264121 1 O px - 61 0.209268 2 C px 9 -0.203551 1 O px - 6 -0.179982 1 O px 16 0.162273 1 O py - - Vector 9 Occ=0.000000D+00 E= 2.125285D-02 - MO Center= -1.4D-14, -3.5D-14, 1.3D+00, r^2= 4.3D+00 + 71 0.528998 2 C py 70 0.525896 2 C px + 16 -0.316961 1 O py 15 -0.315103 1 O px + 68 0.295789 2 C py 67 0.294055 2 C px + 65 0.204862 2 C py 64 0.203661 2 C px + 13 -0.201032 1 O py 12 -0.199854 1 O px + + Vector 9 Occ=0.000000D+00 E= 2.125623D-02 + MO Center= 4.9D-11, -4.0D-11, 1.3D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.694973 2 C py 16 -0.416413 1 O py - 68 0.388629 2 C py 70 0.270825 2 C px - 65 0.269160 2 C py 13 -0.264121 1 O py - 62 0.209268 2 C py 10 -0.203551 1 O py - 7 -0.179982 1 O py 15 -0.162273 1 O px - - Vector 10 Occ=0.000000D+00 E= 4.525539D-02 - MO Center= 3.8D-14, 2.9D-14, 1.6D-01, r^2= 1.1D+01 + 70 0.528998 2 C px 71 -0.525896 2 C py + 15 -0.316961 1 O px 16 0.315103 1 O py + 67 0.295789 2 C px 68 -0.294055 2 C py + 64 0.204862 2 C px 65 -0.203661 2 C py + 12 -0.201032 1 O px 13 0.199854 1 O py + + Vector 10 Occ=0.000000D+00 E= 4.525595D-02 + MO Center= -3.2D-10, -3.2D-10, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 4.077401 2 C s 5 -2.310897 1 O s - 59 1.522352 2 C s 4 -1.128415 1 O s - 69 -0.762643 2 C pz 14 -0.758758 1 O pz - 85 -0.723984 2 C dxx 88 -0.723984 2 C dyy - 72 -0.617678 2 C pz 90 -0.536813 2 C dzz - - Vector 11 Occ=0.000000D+00 E= 6.012481D-02 - MO Center= -1.3D-14, 6.9D-15, 2.2D+00, r^2= 1.3D+01 + 60 4.077427 2 C s 5 -2.310784 1 O s + 59 1.522314 2 C s 4 -1.128428 1 O s + 69 -0.762611 2 C pz 14 -0.758764 1 O pz + 85 -0.724014 2 C dxx 88 -0.724014 2 C dyy + 72 -0.617631 2 C pz 90 -0.536855 2 C dzz + + Vector 11 Occ=0.000000D+00 E= 6.012499D-02 + MO Center= 9.7D-11, 8.7D-11, 2.2D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.283753 1 O s 59 -1.653172 2 C s - 72 1.654569 2 C pz 90 -1.381924 2 C dzz - 69 1.181017 2 C pz 85 -0.905654 2 C dxx - 88 -0.905654 2 C dyy 17 0.760043 1 O pz - 60 0.451406 2 C s 35 -0.276931 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 8.098247D-02 - MO Center= 4.1D-15, 1.6D-15, 1.0D+00, r^2= 1.0D+01 + 5 4.283842 1 O s 59 -1.653213 2 C s + 72 1.654599 2 C pz 90 -1.381900 2 C dzz + 69 1.181032 2 C pz 85 -0.905625 2 C dxx + 88 -0.905625 2 C dyy 17 0.760030 1 O pz + 60 0.451253 2 C s 35 -0.276934 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 8.098367D-02 + MO Center= -2.1D-10, -2.1D-10, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.298884 2 C px 67 -0.854319 2 C px - 106 0.372086 2 C fxzz 87 -0.364115 2 C dxz - 32 -0.225075 1 O dxz 101 0.225734 2 C fxxx - 104 0.225735 2 C fxyy 15 -0.210032 1 O px - 61 -0.174291 2 C px - - Vector 13 Occ=0.000000D+00 E= 8.098247D-02 - MO Center= -1.5D-15, -1.2D-14, 1.0D+00, r^2= 1.0D+01 + 71 0.926682 2 C py 70 0.910482 2 C px + 68 -0.609528 2 C py 67 -0.598872 2 C px + 109 0.265470 2 C fyzz 89 -0.259787 2 C dyz + 106 0.260829 2 C fxzz 87 -0.255245 2 C dxz + 34 -0.160583 1 O dyz 102 0.161052 2 C fxxy + + Vector 13 Occ=0.000000D+00 E= 8.098367D-02 + MO Center= -8.7D-12, 1.3D-11, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 1.298884 2 C py 68 -0.854319 2 C py - 109 0.372086 2 C fyzz 89 -0.364115 2 C dyz - 34 -0.225075 1 O dyz 102 0.225735 2 C fxxy - 107 0.225734 2 C fyyy 16 -0.210032 1 O py - 62 -0.174291 2 C py - - Vector 14 Occ=0.000000D+00 E= 1.358295D-01 - MO Center= -3.8D-15, 4.6D-15, -5.5D-01, r^2= 1.0D+01 + 70 0.926682 2 C px 71 -0.910482 2 C py + 67 -0.609528 2 C px 68 0.598872 2 C py + 106 0.265470 2 C fxzz 87 -0.259787 2 C dxz + 109 -0.260829 2 C fyzz 89 0.255245 2 C dyz + 32 -0.160583 1 O dxz 101 0.161052 2 C fxxx + + Vector 14 Occ=0.000000D+00 E= 1.358304D-01 + MO Center= 1.7D-12, 1.3D-11, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.712917 1 O s 59 -5.540919 2 C s - 17 3.948093 1 O pz 69 3.154848 2 C pz - 90 -2.042937 2 C dzz 85 -1.613244 2 C dxx - 88 -1.613244 2 C dyy 110 -0.847904 2 C fzzz - 72 -0.795083 2 C pz 60 0.609279 2 C s - - Vector 15 Occ=0.000000D+00 E= 1.654881D-01 - MO Center= -4.5D-16, -3.3D-16, 5.9D-04, r^2= 1.1D+01 + 5 6.713135 1 O s 59 -5.541090 2 C s + 17 3.948137 1 O pz 69 3.154911 2 C pz + 90 -2.042979 2 C dzz 85 -1.613268 2 C dxx + 88 -1.613268 2 C dyy 110 -0.847910 2 C fzzz + 72 -0.795063 2 C pz 60 0.609237 2 C s + + Vector 15 Occ=0.000000D+00 E= 1.654892D-01 + MO Center= -1.8D-10, -1.9D-10, 6.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.899195 1 O px 70 -1.701347 2 C px - 67 -1.082161 2 C px 87 1.047042 2 C dxz - 32 0.640840 1 O dxz 81 0.401842 2 C dxz - 106 -0.244075 2 C fxzz 51 0.240460 1 O fxzz - 64 -0.162897 2 C px 12 0.156970 1 O px - - Vector 16 Occ=0.000000D+00 E= 1.654881D-01 - MO Center= 1.0D-15, 4.7D-15, 5.9D-04, r^2= 1.1D+01 + 15 2.053764 1 O px 16 2.047218 1 O py + 70 -1.205220 2 C px 71 -1.201379 2 C py + 67 -0.766593 2 C px 68 -0.764149 2 C py + 87 0.741720 2 C dxz 89 0.739356 2 C dyz + 32 0.453973 1 O dxz 34 0.452526 1 O dyz + + Vector 16 Occ=0.000000D+00 E= 1.654892D-01 + MO Center= -8.7D-11, 8.6D-11, 6.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.899195 1 O py 71 -1.701347 2 C py - 68 -1.082161 2 C py 89 1.047042 2 C dyz - 34 0.640840 1 O dyz 83 0.401842 2 C dyz - 109 -0.244075 2 C fyzz 54 0.240460 1 O fyzz - 65 -0.162897 2 C py 13 0.156970 1 O py - - Vector 17 Occ=0.000000D+00 E= 2.207843D-01 - MO Center= 4.2D-16, -7.3D-15, 6.7D-02, r^2= 1.1D+01 + 15 2.047218 1 O px 16 -2.053764 1 O py + 70 -1.201379 2 C px 71 1.205220 2 C py + 67 -0.764149 2 C px 68 0.766593 2 C py + 87 0.739356 2 C dxz 89 -0.741720 2 C dyz + 32 0.452526 1 O dxz 34 -0.453973 1 O dyz + + Vector 17 Occ=0.000000D+00 E= 2.207855D-01 + MO Center= 1.3D-10, 2.1D-10, 6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 10.116210 1 O s 59 -5.000750 2 C s - 60 -4.766085 2 C s 69 2.383185 2 C pz - 72 2.070878 2 C pz 4 1.931609 1 O s - 90 -1.323492 2 C dzz 14 1.065093 1 O pz - 17 0.622662 1 O pz 66 0.374037 2 C pz - - Vector 18 Occ=0.000000D+00 E= 2.473036D-01 - MO Center= 3.6D-15, 2.4D-16, 1.1D+00, r^2= 5.1D+00 + 5 10.116192 1 O s 59 -5.000720 2 C s + 60 -4.766091 2 C s 69 2.383161 2 C pz + 72 2.070885 2 C pz 4 1.931657 1 O s + 90 -1.323491 2 C dzz 14 1.065047 1 O pz + 17 0.622606 1 O pz 66 0.374061 2 C pz + + Vector 18 Occ=0.000000D+00 E= 2.473034D-01 + MO Center= 1.3D-11, 3.0D-12, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 1.841015 2 C dxy 105 -0.216352 2 C fxyz - - Vector 19 Occ=0.000000D+00 E= 2.473037D-01 - MO Center= 8.7D-15, -1.8D-15, 1.1D+00, r^2= 5.1D+00 + 86 1.841018 2 C dxy 105 -0.216356 2 C fxyz + + Vector 19 Occ=0.000000D+00 E= 2.473035D-01 + MO Center= 1.1D-11, 2.3D-12, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.920507 2 C dxx 88 -0.920507 2 C dyy - - Vector 20 Occ=0.000000D+00 E= 2.598221D-01 - MO Center= 7.6D-15, -8.2D-15, 2.2D+00, r^2= 8.8D+00 + 85 0.920508 2 C dxx 88 -0.920508 2 C dyy + + Vector 20 Occ=0.000000D+00 E= 2.598219D-01 + MO Center= 7.4D-11, 7.3D-11, 2.2D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.270435 1 O s 90 -4.377016 2 C dzz - 60 4.318153 2 C s 85 -3.739096 2 C dxx - 88 -3.739096 2 C dyy 69 2.317253 2 C pz - 4 -2.250735 1 O s 14 -1.957149 1 O pz - 17 1.867469 1 O pz 66 -0.960533 2 C pz - - Vector 21 Occ=0.000000D+00 E= 3.265460D-01 - MO Center= -1.2D-14, -9.2D-15, 8.7D-01, r^2= 8.1D+00 + 5 7.270498 1 O s 90 -4.377023 2 C dzz + 60 4.318147 2 C s 85 -3.739104 2 C dxx + 88 -3.739104 2 C dyy 69 2.317237 2 C pz + 4 -2.250730 1 O s 14 -1.957164 1 O pz + 17 1.867468 1 O pz 66 -0.960508 2 C pz + + Vector 21 Occ=0.000000D+00 E= 3.265469D-01 + MO Center= -2.8D-10, -3.5D-10, 8.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.111805 1 O s 4 -4.385940 1 O s - 17 3.508160 1 O pz 85 -2.676272 2 C dxx - 88 -2.676272 2 C dyy 14 -1.768230 1 O pz - 35 -1.644724 1 O dzz 30 -1.277342 1 O dxx - 33 -1.277342 1 O dyy 110 -1.168628 2 C fzzz - - Vector 22 Occ=0.000000D+00 E= 3.338593D-01 - MO Center= 4.7D-15, -2.2D-15, 2.1D+00, r^2= 5.8D+00 + 5 8.111943 1 O s 4 -4.385996 1 O s + 17 3.508198 1 O pz 85 -2.676308 2 C dxx + 88 -2.676308 2 C dyy 14 -1.768314 1 O pz + 35 -1.644796 1 O dzz 30 -1.277396 1 O dxx + 33 -1.277396 1 O dyy 110 -1.168617 2 C fzzz + + Vector 22 Occ=0.000000D+00 E= 3.338595D-01 + MO Center= -3.0D-12, -1.8D-13, 2.1D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 3.049895 2 C dxz 12 1.951003 1 O px - 106 -1.446049 2 C fxzz 15 1.299015 1 O px - 70 -1.236972 2 C px 32 0.877016 1 O dxz - 101 -0.783967 2 C fxxx 104 -0.783968 2 C fxyy - 67 0.768285 2 C px 64 -0.728654 2 C px - - Vector 23 Occ=0.000000D+00 E= 3.338593D-01 - MO Center= -5.3D-15, 2.8D-14, 2.1D+00, r^2= 5.8D+00 + 89 2.338285 2 C dyz 87 -1.959417 2 C dxz + 13 1.495809 1 O py 12 -1.253446 1 O px + 109 -1.108660 2 C fyzz 16 0.995921 1 O py + 71 -0.948358 2 C py 106 0.929026 2 C fxzz + 15 -0.834554 1 O px 70 0.794697 2 C px + + Vector 23 Occ=0.000000D+00 E= 3.338595D-01 + MO Center= 2.4D-10, 2.0D-10, 2.1D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 3.049895 2 C dyz 13 1.951003 1 O py - 109 -1.446049 2 C fyzz 16 1.299015 1 O py - 71 -1.236972 2 C py 34 0.877016 1 O dyz - 102 -0.783968 2 C fxxy 107 -0.783967 2 C fyyy - 68 0.768285 2 C py 65 -0.728654 2 C py - - Vector 24 Occ=0.000000D+00 E= 3.915368D-01 - MO Center= 6.1D-15, 4.4D-16, 3.8D-01, r^2= 6.5D+00 + 87 2.338285 2 C dxz 89 1.959417 2 C dyz + 12 1.495809 1 O px 13 1.253446 1 O py + 106 -1.108660 2 C fxzz 15 0.995921 1 O px + 70 -0.948358 2 C px 109 -0.929026 2 C fyzz + 16 0.834554 1 O py 71 -0.794697 2 C py + + Vector 24 Occ=0.000000D+00 E= 3.915375D-01 + MO Center= -1.9D-11, -1.0D-11, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 4.567032 2 C px 87 -3.155174 2 C dxz - 15 -2.172538 1 O px 12 -1.819004 1 O px - 101 -1.005920 2 C fxxx 104 -1.005920 2 C fxyy - 32 -0.761396 1 O dxz 106 -0.527760 2 C fxzz - 81 -0.389549 2 C dxz 70 0.373209 2 C px - - Vector 25 Occ=0.000000D+00 E= 3.915368D-01 - MO Center= 1.6D-16, 2.5D-16, 3.8D-01, r^2= 6.5D+00 + 67 3.357520 2 C px 68 3.095970 2 C py + 87 -2.319582 2 C dxz 89 -2.138887 2 C dyz + 15 -1.597192 1 O px 16 -1.472771 1 O py + 12 -1.337283 1 O px 13 -1.233109 1 O py + 101 -0.739508 2 C fxxx 104 -0.739508 2 C fxyy + + Vector 25 Occ=0.000000D+00 E= 3.915375D-01 + MO Center= -2.4D-11, 1.4D-11, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 4.567032 2 C py 89 -3.155174 2 C dyz - 16 -2.172538 1 O py 13 -1.819004 1 O py - 102 -1.005920 2 C fxxy 107 -1.005920 2 C fyyy - 34 -0.761396 1 O dyz 109 -0.527760 2 C fyzz - 83 -0.389549 2 C dyz 71 0.373209 2 C py - - Vector 26 Occ=0.000000D+00 E= 4.421171D-01 - MO Center= -1.2D-14, -9.9D-15, 5.3D-01, r^2= 7.3D+00 + 68 -3.357520 2 C py 67 3.095970 2 C px + 89 2.319582 2 C dyz 87 -2.138887 2 C dxz + 16 1.597192 1 O py 15 -1.472771 1 O px + 13 1.337283 1 O py 12 -1.233109 1 O px + 102 0.739508 2 C fxxy 107 0.739508 2 C fyyy + + Vector 26 Occ=0.000000D+00 E= 4.421175D-01 + MO Center= 2.4D-11, -2.8D-11, 5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 16.962967 2 C s 5 -13.499968 1 O s - 69 -12.259140 2 C pz 4 -4.893263 1 O s - 90 4.761288 2 C dzz 14 -4.273151 1 O pz - 35 -3.240820 1 O dzz 17 -2.847735 1 O pz - 60 2.324920 2 C s 30 -2.114375 1 O dxx - - Vector 27 Occ=0.000000D+00 E= 6.063237D-01 - MO Center= 2.2D-15, -3.2D-15, 3.0D-01, r^2= 5.1D+00 + 59 16.963331 2 C s 5 -13.500179 1 O s + 69 -12.259280 2 C pz 4 -4.893345 1 O s + 90 4.761331 2 C dzz 14 -4.273284 1 O pz + 35 -3.240917 1 O dzz 17 -2.847756 1 O pz + 60 2.324937 2 C s 30 -2.114444 1 O dxx + + Vector 27 Occ=0.000000D+00 E= 6.063302D-01 + MO Center= 1.0D-10, 6.0D-11, 3.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.700154 1 O s 5 4.857254 1 O s - 59 -2.830076 2 C s 60 -2.566145 2 C s - 35 -2.163870 1 O dzz 110 2.068648 2 C fzzz - 66 1.854662 2 C pz 72 1.288708 2 C pz - 84 -1.231008 2 C dzz 14 1.114346 1 O pz - + 4 5.700308 1 O s 5 4.857376 1 O s + 59 -2.830037 2 C s 60 -2.566222 2 C s + 35 -2.164036 1 O dzz 110 2.068706 2 C fzzz + 66 1.854753 2 C pz 72 1.288720 2 C pz + 84 -1.231072 2 C dzz 14 1.114198 1 O pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.93483680 + x = 0.00000000 y = 0.00000000 z = 0.93483792 moments of inertia (a.u.) ------------------ - 31.015432610628 0.000000000000 0.000000000000 - 0.000000000000 31.015432610628 0.000000000000 + 31.014974515782 0.000000000000 0.000000000000 + 0.000000000000 31.014974515782 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 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 0.001112 -6.542141 -6.542141 13.085395 - - 2 2 0 0 -7.658461 -3.829231 -3.829231 0.000000 + 1 0 0 1 0.001054 -6.542178 -6.542178 13.085411 + + 2 2 0 0 -7.658465 -3.829233 -3.829233 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 -7.658461 -3.829231 -3.829231 0.000000 + 2 0 2 0 -7.658465 -3.829233 -3.829233 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.160655 -18.450513 -18.450513 27.740371 - + 2 0 0 2 -9.160791 -18.450481 -18.450481 27.740171 + Parallel integral file used 115 records with 0 large values - Task times cpu: 1.1s wall: 1.7s - - + Task times cpu: 22.6s wall: 44.7s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + co_core - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2333,14 +2724,14 @@ File balance: exchanges= 3 moved= 4 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.500 Slater Exchange Functional 0.500 local Perdew 1991 LDA Correlation Functional 0.500 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2353,7 +2744,7 @@ File balance: exchanges= 3 moved= 4 time= 0.0 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2368,7 +2759,7 @@ File balance: exchanges= 3 moved= 4 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2382,24 +2773,24 @@ File balance: exchanges= 3 moved= 4 time= 0.0 co_core - Time after variat. SCF: 18.9 - Time prior to 1st pass: 18.9 + Time after variat. SCF: 95.7 + Time prior to 1st pass: 95.9 Integral file = ./co_core.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 146 Max. records in file = 24849 + Max. records in memory = 146 Max. records in file = 5311 No. of bits per label = 8 No. of bits per value = 64 #quartets = 8.262D+04 #integrals = 4.939D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 2 moved= 2 time= 0.0 +File balance: exchanges= 3 moved= 16 time= 0.1 Grid_pts file = ./co_core.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 132523 + Max. records in memory = 5 Max. recs in file = 28330 Memory utilization after 1st SCF pass: @@ -2408,304 +2799,310 @@ File balance: exchanges= 2 moved= 2 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -112.6169247701 -1.35D+02 2.38D-07 1.33D-09 19.4 - d= 0,ls=0.0,diis 2 -112.6169247701 2.15D-11 1.06D-07 1.74D-09 19.5 + d= 0,ls=0.0,diis 1 -112.6169252188 -1.35D+02 2.26D-07 1.72D-09 98.3 + d= 0,ls=0.0,diis 2 -112.6169252186 2.33D-10 1.41D-07 4.63D-09 98.8 + d= 0,ls=0.0,diis 3 -112.6169252190 -3.86D-10 8.32D-09 1.91D-12 99.6 + d= 0,ls=0.0,diis 4 -112.6169252190 -1.71D-13 1.09D-09 7.50D-14 100.1 + d= 0,ls=0.0,diis 5 -112.6169252190 2.84D-14 6.97D-11 2.19D-16 100.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -112.6169252190 -1.42D-13 2.33D-11 6.24D-18 101.4 + d= 0,ls=0.0,diis 7 -112.6169252190 -8.53D-14 1.66D-12 2.69D-20 101.8 - Total DFT energy = -112.616924770122 - One electron energy = -198.320613858376 - Coulomb energy = 76.258269400269 - Exchange-Corr. energy = -13.122644135940 - Nuclear repulsion energy = 22.568063823925 + Total DFT energy = -112.616925218987 + One electron energy = -198.320986052874 + Coulomb energy = 76.258492125532 + Exchange-Corr. energy = -13.122661781442 + Nuclear repulsion energy = 22.568230489797 - Numeric. integr. density = 14.000000520292 + Numeric. integr. density = 14.000000504874 + + Total iterative time = 6.1s - Total iterative time = 0.6s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.969071D+01 - MO Center= -3.1D-19, -1.4D-19, 1.2D-02, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.969070D+01 + MO Center= 5.3D-13, -5.1D-13, 1.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.969929 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.063038D+01 - MO Center= 2.6D-17, -6.0D-18, 1.1D+00, r^2= 2.8D-02 + MO Center= -1.4D-13, 1.1D-13, 1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.977038 2 C s - - Vector 3 Occ=2.000000D+00 E=-1.299941D+00 - MO Center= 1.3D-15, 1.9D-16, 3.3D-01, r^2= 4.2D-01 + 56 0.977039 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.299945D+00 + MO Center= -3.2D-10, 3.0D-10, 3.3D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.457597 1 O s 57 0.245065 2 C s - - Vector 4 Occ=2.000000D+00 E=-6.627189D-01 - MO Center= -3.1D-16, 4.8D-17, -6.3D-03, r^2= 7.4D-01 + 2 0.457596 1 O s 57 0.245068 2 C s + + Vector 4 Occ=2.000000D+00 E=-6.627182D-01 + MO Center= -7.2D-10, 6.9D-10, -6.3D-03, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.364549 1 O s 57 -0.310633 2 C s - 8 -0.296629 1 O pz 11 -0.287062 1 O pz - 2 0.281064 1 O s - - Vector 5 Occ=2.000000D+00 E=-5.430414D-01 - MO Center= -4.6D-16, -1.4D-16, 3.0D-01, r^2= 7.9D-01 + 4 0.364552 1 O s 57 -0.310631 2 C s + 8 -0.296631 1 O pz 11 -0.287063 1 O pz + 2 0.281065 1 O s + + Vector 5 Occ=2.000000D+00 E=-5.430440D-01 + MO Center= -1.1D-10, 1.1D-10, 3.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.343083 1 O px 6 0.324284 1 O px - 12 0.196305 1 O px 61 0.179952 2 C px - 64 0.167363 2 C px - - Vector 6 Occ=2.000000D+00 E=-5.430414D-01 - MO Center= 1.8D-16, -2.4D-15, 3.0D-01, r^2= 7.9D-01 + 10 0.248049 1 O py 9 0.238425 1 O px + 7 0.234457 1 O py 6 0.225360 1 O px + + Vector 6 Occ=2.000000D+00 E=-5.430440D-01 + MO Center= -2.0D-09, 1.9D-09, 3.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.343083 1 O py 7 0.324284 1 O py - 13 0.196305 1 O py 62 0.179952 2 C py - 65 0.167363 2 C py - - Vector 7 Occ=2.000000D+00 E=-4.431254D-01 - MO Center= -9.1D-16, 1.4D-15, 1.4D+00, r^2= 1.0D+00 + 9 0.248049 1 O px 10 -0.238425 1 O py + 6 0.234457 1 O px 7 -0.225360 1 O py + + Vector 7 Occ=2.000000D+00 E=-4.431250D-01 + MO Center= 3.3D-09, -3.2D-09, 1.4D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.360291 2 C s 57 0.340043 2 C s + 59 0.360292 2 C s 57 0.340042 2 C s 66 0.283324 2 C pz 63 0.260456 2 C pz - 8 -0.157459 1 O pz 11 -0.154436 1 O pz - - Vector 8 Occ=0.000000D+00 E= 2.125383D-02 - MO Center= 3.2D-15, 2.6D-14, 1.3D+00, r^2= 4.3D+00 + 8 -0.157457 1 O pz 11 -0.154433 1 O pz + + Vector 8 Occ=0.000000D+00 E= 2.125611D-02 + MO Center= -1.4D-08, 1.3D-08, 1.3D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.732962 2 C py 16 -0.439174 1 O py - 68 0.409864 2 C py 65 0.283868 2 C py - 13 -0.278554 1 O py 62 0.220702 2 C py - 10 -0.214673 1 O py 7 -0.189816 1 O py - - Vector 9 Occ=0.000000D+00 E= 2.125383D-02 - MO Center= -1.1D-14, 2.4D-15, 1.3D+00, r^2= 4.3D+00 + 70 0.539357 2 C px 71 -0.515263 2 C py + 15 -0.323166 1 O px 16 0.308730 1 O py + 67 0.301583 2 C px 68 -0.288111 2 C py + 64 0.208874 2 C px 12 -0.204969 1 O px + 65 -0.199543 2 C py 13 0.195813 1 O py + + Vector 9 Occ=0.000000D+00 E= 2.125611D-02 + MO Center= -1.3D-11, -5.4D-11, 1.3D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.732962 2 C px 15 -0.439174 1 O px - 67 0.409864 2 C px 64 0.283868 2 C px - 12 -0.278554 1 O px 61 0.220702 2 C px - 9 -0.214673 1 O px 6 -0.189816 1 O px - - Vector 10 Occ=0.000000D+00 E= 4.525579D-02 - MO Center= -1.2D-14, -5.4D-14, 1.6D-01, r^2= 1.1D+01 + 71 0.539357 2 C py 70 0.515263 2 C px + 16 -0.323166 1 O py 15 -0.308730 1 O px + 68 0.301583 2 C py 67 0.288111 2 C px + 65 0.208874 2 C py 13 -0.204969 1 O py + 64 0.199543 2 C px 12 -0.195813 1 O px + + Vector 10 Occ=0.000000D+00 E= 4.525588D-02 + MO Center= 2.6D-08, -2.5D-08, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 4.077413 2 C s 5 -2.310820 1 O s - 59 1.522321 2 C s 4 -1.128419 1 O s - 69 -0.762622 2 C pz 14 -0.758762 1 O pz - 85 -0.724003 2 C dxx 88 -0.724003 2 C dyy - 72 -0.617652 2 C pz 90 -0.536838 2 C dzz - - Vector 11 Occ=0.000000D+00 E= 6.012499D-02 - MO Center= -1.2D-16, -1.4D-14, 2.2D+00, r^2= 1.3D+01 + 60 4.077415 2 C s 5 -2.310847 1 O s + 59 1.522343 2 C s 4 -1.128428 1 O s + 69 -0.762632 2 C pz 14 -0.758761 1 O pz + 85 -0.723999 2 C dxx 88 -0.723999 2 C dyy + 72 -0.617655 2 C pz 90 -0.536833 2 C dzz + + Vector 11 Occ=0.000000D+00 E= 6.012512D-02 + MO Center= 5.1D-10, -4.9D-10, 2.2D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.283777 1 O s 59 -1.653181 2 C s - 72 1.654586 2 C pz 90 -1.381905 2 C dzz - 69 1.181021 2 C pz 85 -0.905633 2 C dxx - 88 -0.905633 2 C dyy 17 0.760034 1 O pz - 60 0.451321 2 C s 35 -0.276930 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 8.098304D-02 - MO Center= 1.4D-16, 3.3D-14, 1.0D+00, r^2= 1.0D+01 + 5 4.283816 1 O s 59 -1.653196 2 C s + 72 1.654587 2 C pz 90 -1.381914 2 C dzz + 69 1.181024 2 C pz 85 -0.905642 2 C dxx + 88 -0.905642 2 C dyy 17 0.760033 1 O pz + 60 0.451326 2 C s 35 -0.276937 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 8.098385D-02 + MO Center= -1.4D-08, 1.3D-08, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 1.299054 2 C py 68 -0.854436 2 C py - 109 0.372136 2 C fyzz 89 -0.364165 2 C dyz - 34 -0.225104 1 O dyz 102 0.225764 2 C fxxy - 107 0.225764 2 C fyyy 16 -0.210059 1 O py - 62 -0.174315 2 C py - - Vector 13 Occ=0.000000D+00 E= 8.098304D-02 - MO Center= 1.7D-14, -5.7D-16, 1.0D+00, r^2= 1.0D+01 + 70 0.943735 2 C px 71 -0.892793 2 C py + 67 -0.620747 2 C px 68 0.587240 2 C py + 106 0.270356 2 C fxzz 87 -0.264567 2 C dxz + 109 -0.255762 2 C fyzz 89 0.250286 2 C dyz + 32 -0.163538 1 O dxz 101 0.164016 2 C fxxx + + Vector 13 Occ=0.000000D+00 E= 8.098385D-02 + MO Center= 1.1D-10, 7.5D-11, 1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 1.299054 2 C px 67 -0.854436 2 C px - 106 0.372136 2 C fxzz 87 -0.364165 2 C dxz - 32 -0.225104 1 O dxz 101 0.225764 2 C fxxx - 104 0.225764 2 C fxyy 15 -0.210059 1 O px - 61 -0.174315 2 C px - + 71 0.943735 2 C py 70 0.892793 2 C px + 68 -0.620747 2 C py 67 -0.587240 2 C px + 109 0.270356 2 C fyzz 89 -0.264567 2 C dyz + 106 0.255762 2 C fxzz 87 -0.250286 2 C dxz + 34 -0.163538 1 O dyz 102 0.164017 2 C fxxy + Vector 14 Occ=0.000000D+00 E= 1.358302D-01 - MO Center= 7.0D-16, 2.9D-15, -5.5D-01, r^2= 1.0D+01 + MO Center= 8.5D-10, -8.1D-10, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.712981 1 O s 59 -5.540959 2 C s - 17 3.948100 1 O pz 69 3.154873 2 C pz - 90 -2.042950 2 C dzz 85 -1.613244 2 C dxx - 88 -1.613244 2 C dyy 110 -0.847905 2 C fzzz - 72 -0.795066 2 C pz 60 0.609251 2 C s - - Vector 15 Occ=0.000000D+00 E= 1.654887D-01 - MO Center= -3.7D-15, 9.8D-16, 5.9D-04, r^2= 1.1D+01 + 5 6.713099 1 O s 59 -5.541066 2 C s + 17 3.948133 1 O pz 69 3.154895 2 C pz + 90 -2.042971 2 C dzz 85 -1.613268 2 C dxx + 88 -1.613268 2 C dyy 110 -0.847909 2 C fzzz + 72 -0.795073 2 C pz 60 0.609252 2 C s + + Vector 15 Occ=0.000000D+00 E= 1.654888D-01 + MO Center= -7.6D-10, 7.3D-10, 6.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.423069 1 O px 16 -1.593005 1 O py - 70 -1.421940 2 C px 71 0.934830 2 C py - 67 -0.904439 2 C px 87 0.875089 2 C dxz - 68 0.594608 2 C py 89 -0.575312 2 C dyz - 32 0.535599 1 O dxz 34 -0.352120 1 O dyz - - Vector 16 Occ=0.000000D+00 E= 1.654887D-01 - MO Center= -6.6D-16, -9.4D-17, 5.9D-04, r^2= 1.1D+01 + 15 2.094399 1 O px 16 -2.005626 1 O py + 70 -1.229068 2 C px 71 1.176972 2 C py + 67 -0.781761 2 C px 87 0.756395 2 C dxz + 68 0.748625 2 C py 89 -0.724334 2 C dyz + 32 0.462954 1 O dxz 34 -0.443331 1 O dyz + + Vector 16 Occ=0.000000D+00 E= 1.654888D-01 + MO Center= 1.5D-10, -1.3D-10, 6.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.423069 1 O py 15 1.593005 1 O px - 71 -1.421940 2 C py 70 -0.934830 2 C px - 68 -0.904439 2 C py 89 0.875089 2 C dyz - 67 -0.594608 2 C px 87 0.575312 2 C dxz - 34 0.535599 1 O dyz 32 0.352120 1 O dxz - - Vector 17 Occ=0.000000D+00 E= 2.207850D-01 - MO Center= 2.0D-15, 4.2D-16, 6.7D-02, r^2= 1.1D+01 + 16 2.094399 1 O py 15 2.005626 1 O px + 71 -1.229068 2 C py 70 -1.176972 2 C px + 68 -0.781761 2 C py 89 0.756395 2 C dyz + 67 -0.748625 2 C px 87 0.724334 2 C dxz + 34 0.462954 1 O dyz 32 0.443331 1 O dxz + + Vector 17 Occ=0.000000D+00 E= 2.207851D-01 + MO Center= 2.3D-10, -2.4D-10, 6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 10.116144 1 O s 59 -5.000703 2 C s - 60 -4.766085 2 C s 69 2.383153 2 C pz - 72 2.070882 2 C pz 4 1.931619 1 O s - 90 -1.323480 2 C dzz 14 1.065092 1 O pz - 17 0.622630 1 O pz 66 0.374043 2 C pz - + 5 10.116226 1 O s 59 -5.000746 2 C s + 60 -4.766100 2 C s 69 2.383175 2 C pz + 72 2.070882 2 C pz 4 1.931651 1 O s + 90 -1.323489 2 C dzz 14 1.065050 1 O pz + 17 0.622625 1 O pz 66 0.374058 2 C pz + Vector 18 Occ=0.000000D+00 E= 2.473036D-01 - MO Center= 2.9D-15, -3.0D-15, 1.1D+00, r^2= 5.1D+00 + MO Center= -1.5D-10, 1.5D-10, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 1.841015 2 C dxy 105 -0.216352 2 C fxyz - - Vector 19 Occ=0.000000D+00 E= 2.473036D-01 - MO Center= -2.5D-16, 4.6D-16, 1.1D+00, r^2= 5.1D+00 + 86 1.841017 2 C dxy 105 -0.216356 2 C fxyz + + Vector 19 Occ=0.000000D+00 E= 2.473037D-01 + MO Center= -1.3D-10, 1.2D-10, 1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.920507 2 C dxx 88 -0.920507 2 C dyy - - Vector 20 Occ=0.000000D+00 E= 2.598220D-01 - MO Center= 5.9D-15, -8.8D-15, 2.2D+00, r^2= 8.8D+00 + 85 0.920508 2 C dxx 88 -0.920508 2 C dyy + + Vector 20 Occ=0.000000D+00 E= 2.598223D-01 + MO Center= 1.8D-09, -1.8D-09, 2.2D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.270421 1 O s 90 -4.377014 2 C dzz - 60 4.318154 2 C s 85 -3.739091 2 C dxx - 88 -3.739091 2 C dyy 69 2.317245 2 C pz - 4 -2.250724 1 O s 14 -1.957146 1 O pz - 17 1.867463 1 O pz 66 -0.960529 2 C pz - - Vector 21 Occ=0.000000D+00 E= 3.265464D-01 - MO Center= -2.6D-14, 2.8D-15, 8.7D-01, r^2= 8.1D+00 + 5 7.270538 1 O s 90 -4.377032 2 C dzz + 60 4.318137 2 C s 85 -3.739109 2 C dxx + 88 -3.739109 2 C dyy 69 2.317255 2 C pz + 4 -2.250731 1 O s 14 -1.957164 1 O pz + 17 1.867476 1 O pz 66 -0.960510 2 C pz + + Vector 21 Occ=0.000000D+00 E= 3.265469D-01 + MO Center= -1.1D-08, 1.1D-08, 8.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.111831 1 O s 4 -4.385945 1 O s - 17 3.508161 1 O pz 85 -2.676273 2 C dxx - 88 -2.676273 2 C dyy 14 -1.768231 1 O pz - 35 -1.644732 1 O dzz 30 -1.277348 1 O dxx - 33 -1.277348 1 O dyy 110 -1.168624 2 C fzzz - - Vector 22 Occ=0.000000D+00 E= 3.338594D-01 - MO Center= 2.5D-14, 1.7D-15, 2.1D+00, r^2= 5.8D+00 + 5 8.111904 1 O s 4 -4.385996 1 O s + 17 3.508194 1 O pz 85 -2.676305 2 C dxx + 88 -2.676305 2 C dyy 14 -1.768312 1 O pz + 35 -1.644790 1 O dzz 30 -1.277392 1 O dxx + 33 -1.277392 1 O dyy 110 -1.168619 2 C fzzz + + Vector 22 Occ=0.000000D+00 E= 3.338599D-01 + MO Center= 1.0D-08, -9.5D-09, 2.1D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 3.050663 2 C dxz 12 1.951495 1 O px - 106 -1.446409 2 C fxzz 15 1.299343 1 O px - 70 -1.237281 2 C px 32 0.877237 1 O dxz - 101 -0.784160 2 C fxxx 104 -0.784161 2 C fxyy - 67 0.768466 2 C px 64 -0.728837 2 C px - - Vector 23 Occ=0.000000D+00 E= 3.338594D-01 - MO Center= -1.7D-15, 2.3D-15, 2.1D+00, r^2= 5.8D+00 + 87 2.209456 2 C dxz 89 -2.103632 2 C dyz + 12 1.413395 1 O px 13 -1.345699 1 O py + 106 -1.047574 2 C fxzz 109 0.997399 2 C fyzz + 15 0.941054 1 O px 16 -0.895981 1 O py + 70 -0.896105 2 C px 71 0.853185 2 C py + + Vector 23 Occ=0.000000D+00 E= 3.338599D-01 + MO Center= -1.8D-11, -4.3D-11, 2.1D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 3.050663 2 C dyz 13 1.951495 1 O py - 109 -1.446409 2 C fyzz 16 1.299343 1 O py - 71 -1.237281 2 C py 34 0.877237 1 O dyz - 102 -0.784161 2 C fxxy 107 -0.784160 2 C fyyy - 68 0.768466 2 C py 65 -0.728837 2 C py - - Vector 24 Occ=0.000000D+00 E= 3.915370D-01 - MO Center= -6.8D-17, 7.8D-16, 3.8D-01, r^2= 6.5D+00 + 89 2.209456 2 C dyz 87 2.103632 2 C dxz + 13 1.413395 1 O py 12 1.345699 1 O px + 109 -1.047574 2 C fyzz 106 -0.997399 2 C fxzz + 16 0.941054 1 O py 15 0.895981 1 O px + 71 -0.896105 2 C py 70 -0.853185 2 C px + + Vector 24 Occ=0.000000D+00 E= 3.915376D-01 + MO Center= -1.5D-10, 1.6D-10, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 4.566800 2 C py 89 -3.155007 2 C dyz - 16 -2.172425 1 O py 13 -1.818910 1 O py - 102 -1.005870 2 C fxxy 107 -1.005870 2 C fyyy - 34 -0.761355 1 O dyz 109 -0.527736 2 C fyzz - 83 -0.389529 2 C dyz 71 0.373188 2 C py - - Vector 25 Occ=0.000000D+00 E= 3.915370D-01 - MO Center= 9.4D-16, 2.3D-15, 3.8D-01, r^2= 6.5D+00 + 68 3.300143 2 C py 67 3.157064 2 C px + 89 -2.279933 2 C dyz 87 -2.181085 2 C dxz + 16 -1.569894 1 O py 15 -1.501830 1 O px + 13 -1.314421 1 O py 12 -1.257434 1 O px + 102 -0.726873 2 C fxxy 107 -0.726873 2 C fyyy + + Vector 25 Occ=0.000000D+00 E= 3.915376D-01 + MO Center= 3.6D-10, -3.4D-10, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 4.566800 2 C px 87 -3.155007 2 C dxz - 15 -2.172425 1 O px 12 -1.818910 1 O px - 101 -1.005870 2 C fxxx 104 -1.005870 2 C fxyy - 32 -0.761355 1 O dxz 106 -0.527736 2 C fxzz - 81 -0.389529 2 C dxz 70 0.373188 2 C px - - Vector 26 Occ=0.000000D+00 E= 4.421177D-01 - MO Center= -4.3D-15, 6.0D-15, 5.3D-01, r^2= 7.3D+00 + 67 3.300143 2 C px 68 -3.157064 2 C py + 87 -2.279933 2 C dxz 89 2.181085 2 C dyz + 15 -1.569894 1 O px 16 1.501830 1 O py + 12 -1.314421 1 O px 13 1.257434 1 O py + 101 -0.726873 2 C fxxx 104 -0.726873 2 C fxyy + + Vector 26 Occ=0.000000D+00 E= 4.421173D-01 + MO Center= -1.8D-10, 1.8D-10, 5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 16.962991 2 C s 5 -13.500029 1 O s - 69 -12.259159 2 C pz 4 -4.893277 1 O s - 90 4.761298 2 C dzz 14 -4.273153 1 O pz - 35 -3.240808 1 O dzz 17 -2.847742 1 O pz - 60 2.324932 2 C s 30 -2.114373 1 O dxx - - Vector 27 Occ=0.000000D+00 E= 6.063251D-01 - MO Center= 1.9D-15, 1.6D-15, 3.0D-01, r^2= 5.1D+00 + 59 16.963313 2 C s 5 -13.500141 1 O s + 69 -12.259265 2 C pz 4 -4.893334 1 O s + 90 4.761320 2 C dzz 14 -4.273279 1 O pz + 35 -3.240921 1 O dzz 17 -2.847753 1 O pz + 60 2.324933 2 C s 30 -2.114444 1 O dxx + + Vector 27 Occ=0.000000D+00 E= 6.063297D-01 + MO Center= 3.9D-09, -3.8D-09, 3.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.700159 1 O s 5 4.857153 1 O s - 59 -2.830028 2 C s 60 -2.566137 2 C s - 35 -2.163870 1 O dzz 110 2.068666 2 C fzzz - 66 1.854674 2 C pz 72 1.288702 2 C pz - 84 -1.231011 2 C dzz 14 1.114344 1 O pz - + 4 5.700299 1 O s 5 4.857465 1 O s + 59 -2.830077 2 C s 60 -2.566228 2 C s + 35 -2.164037 1 O dzz 110 2.068688 2 C fzzz + 66 1.854741 2 C pz 72 1.288725 2 C pz + 84 -1.231070 2 C dzz 14 1.114200 1 O pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.93483680 + x = 0.00000000 y = 0.00000000 z = 0.93483792 moments of inertia (a.u.) ------------------ - 31.015432610628 0.000000000000 0.000000000000 - 0.000000000000 31.015432610628 0.000000000000 + 31.014974515782 0.000000000000 0.000000000000 + 0.000000000000 31.014974515782 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -7.000000 -7.000000 14.000000 - + 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 0.001105 -6.542145 -6.542145 13.085395 - - 2 2 0 0 -7.658463 -3.829231 -3.829231 0.000000 + 1 0 0 1 0.001086 -6.542162 -6.542162 13.085411 + + 2 2 0 0 -7.658448 -3.829224 -3.829224 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 -7.658463 -3.829231 -3.829231 0.000000 + 2 0 2 0 -7.658448 -3.829224 -3.829224 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.160681 -18.450526 -18.450526 27.740371 - + 2 0 0 2 -9.160722 -18.450447 -18.450447 27.740171 - Parallel integral file used 116 records with 0 large values + + Parallel integral file used 115 records with 0 large values NWChem TDDFT Module ------------------- - - + + co_core - - + + General Information ------------------- No. of orbitals : 220 @@ -2720,14 +3117,14 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Use of symmetry is : off Symmetry adaption is : off Schwarz screening : 0.10D-07 - + XC Information -------------- Becke half-and-half Method XC Potential Hartree-Fock (Exact) Exchange 0.50 Slater Exchange Functional 0.50 local Perdew 1991 LDA Correlation Functional 0.50 local - + TDDFT Information ----------------- Calculation type : Tamm-Dancoff TDDFT @@ -2740,10 +3137,11 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Max iterations : 100 Target root : 1 Target symmetry : none + Energy Cutoff :-.15D+02 Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-02 - + Memory Information ------------------ Available GA space size is 262131900 doubles @@ -2752,41 +3150,41 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 4521453 doubles Estimated peak MA usage is 453000 doubles - + 30 smallest eigenvalue differences (eV) -------------------------------------------------------- - No. Spin Occ Vir Irrep E(Vir) E(Occ) E(Diff) + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- - 1 1 1 8 a 0.021 -19.691 536.390 - 2 1 1 9 a 0.021 -19.691 536.390 - 3 1 1 10 a 0.045 -19.691 537.043 - 4 1 1 11 a 0.060 -19.691 537.448 - 5 1 1 12 a 0.081 -19.691 538.015 - 6 1 1 13 a 0.081 -19.691 538.015 - 7 1 1 14 a 0.136 -19.691 539.508 - 8 1 1 15 a 0.165 -19.691 540.315 - 9 1 1 16 a 0.165 -19.691 540.315 - 10 1 1 17 a 0.221 -19.691 541.820 - 11 1 1 18 a 0.247 -19.691 542.541 - 12 1 1 19 a 0.247 -19.691 542.541 - 13 1 1 20 a 0.260 -19.691 542.882 - 14 1 1 21 a 0.327 -19.691 544.697 - 15 1 1 22 a 0.334 -19.691 544.896 - 16 1 1 23 a 0.334 -19.691 544.896 - 17 1 1 24 a 0.392 -19.691 546.466 - 18 1 1 25 a 0.392 -19.691 546.466 - 19 1 1 26 a 0.442 -19.691 547.842 - 20 1 1 27 a 0.606 -19.691 552.311 - 21 1 1 28 a 0.637 -19.691 553.134 - 22 1 1 29 a 0.637 -19.691 553.134 - 23 1 1 30 a 0.648 -19.691 553.440 - 24 1 1 31 a 0.648 -19.691 553.440 - 25 1 1 32 a 0.681 -19.691 554.348 - 26 1 1 33 a 0.764 -19.691 556.607 - 27 1 1 34 a 0.849 -19.691 558.901 - 28 1 1 35 a 0.849 -19.691 558.901 - 29 1 1 36 a 0.935 -19.691 561.254 - 30 1 1 37 a 0.935 -19.691 561.254 + 1 1 1 8 a -19.691 0.021 536.390 + 2 1 1 9 a -19.691 0.021 536.390 + 3 1 1 10 a -19.691 0.045 537.043 + 4 1 1 11 a -19.691 0.060 537.448 + 5 1 1 12 a -19.691 0.081 538.015 + 6 1 1 13 a -19.691 0.081 538.015 + 7 1 1 14 a -19.691 0.136 539.508 + 8 1 1 15 a -19.691 0.165 540.315 + 9 1 1 16 a -19.691 0.165 540.315 + 10 1 1 17 a -19.691 0.221 541.819 + 11 1 1 18 a -19.691 0.247 542.541 + 12 1 1 19 a -19.691 0.247 542.541 + 13 1 1 20 a -19.691 0.260 542.882 + 14 1 1 21 a -19.691 0.327 544.697 + 15 1 1 22 a -19.691 0.334 544.896 + 16 1 1 23 a -19.691 0.334 544.896 + 17 1 1 24 a -19.691 0.392 546.466 + 18 1 1 25 a -19.691 0.392 546.466 + 19 1 1 26 a -19.691 0.442 547.842 + 20 1 1 27 a -19.691 0.606 552.311 + 21 1 1 28 a -19.691 0.637 553.134 + 22 1 1 29 a -19.691 0.637 553.134 + 23 1 1 30 a -19.691 0.648 553.440 + 24 1 1 31 a -19.691 0.648 553.440 + 25 1 1 32 a -19.691 0.681 554.348 + 26 1 1 33 a -19.691 0.764 556.607 + 27 1 1 34 a -19.691 0.849 558.901 + 28 1 1 35 a -19.691 0.849 558.901 + 29 1 1 36 a -19.691 0.935 561.254 + 30 1 1 37 a -19.691 0.935 561.254 -------------------------------------------------------- Entering Davidson iterations @@ -2794,468 +3192,442 @@ File balance: exchanges= 2 moved= 2 time= 0.0 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 30 0 0.13E+00 0.10+100 9.0 - 2 60 4 0.18E-01 0.22E-01 9.0 - 3 86 24 0.15E+00 0.10E-02 8.3 - 4 92 29 0.60E-02 0.59E-05 4.9 - 5 93 30 0.76E-03 0.60E-09 4.0 + 1 30 0 0.13E+00 0.10+100 23.4 + 2 60 4 0.14E-01 0.22E-01 19.1 + 3 86 29 0.46E-01 0.10E-02 21.4 + 4 87 29 0.12E-02 0.12E-03 11.7 + 5 88 30 0.85E-03 0.10E-06 8.9 ---- ------ ------ --------- --------- --------- Convergence criterion met - - Ground state a -112.616924770 a.u. - - ------------------------------------------------------------- - Root 1 singlet a 19.447176985 a.u. 529.1848 eV - ------------------------------------------------------------- - Transition Moments X 0.02753 Y 0.05326 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00005 - Transition Moments YY 0.00000 YZ -0.00009 ZZ 0.00000 - Dipole Oscillator Strength 0.04660 - - Occ. 1 a --- Virt. 8 a 0.85796 - Occ. 1 a --- Virt. 9 a 0.25657 - Occ. 1 a --- Virt. 12 a -0.31473 - Occ. 1 a --- Virt. 13 a -0.16727 - Occ. 1 a --- Virt. 16 a 0.18283 - Occ. 1 a --- Virt. 22 a -0.06688 - Occ. 1 a --- Virt. 23 a -0.12729 - Occ. 1 a --- Virt. 31 a -0.06113 - Occ. 1 a --- Virt. 35 a 0.08329 - ------------------------------------------------------------- - Root 2 singlet a 19.447176985 a.u. 529.1848 eV - ------------------------------------------------------------- - Transition Moments X -0.05326 Y 0.02753 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00009 - Transition Moments YY 0.00000 YZ -0.00005 ZZ 0.00000 - Dipole Oscillator Strength 0.04660 - - Occ. 1 a --- Virt. 8 a 0.25657 - Occ. 1 a --- Virt. 9 a -0.85796 - Occ. 1 a --- Virt. 12 a -0.16727 - Occ. 1 a --- Virt. 13 a 0.31473 - Occ. 1 a --- Virt. 15 a -0.18283 - Occ. 1 a --- Virt. 22 a 0.12729 - Occ. 1 a --- Virt. 23 a -0.06688 - Occ. 1 a --- Virt. 30 a 0.06113 - Occ. 1 a --- Virt. 34 a -0.08329 - ------------------------------------------------------------- - Root 3 singlet a 19.625986793 a.u. 534.0505 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.01182 - Transition Moments XX 0.00328 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00328 YZ 0.00000 ZZ 0.00234 - Dipole Oscillator Strength 0.00183 - - Occ. 1 a --- Virt. 10 a 0.93206 - Occ. 1 a --- Virt. 11 a -0.26044 - Occ. 1 a --- Virt. 17 a 0.22915 - Occ. 1 a --- Virt. 20 a -0.05245 - Occ. 1 a --- Virt. 21 a 0.06192 - Occ. 1 a --- Virt. 33 a -0.05210 - ------------------------------------------------------------- - Root 4 singlet a 19.673504927 a.u. 535.3435 eV - ------------------------------------------------------------- - Transition Moments X -0.00214 Y 0.00413 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00001 + + Ground state a -112.616925218987 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 19.446986565 a.u. 529.1797 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.04233 Y -0.04030 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00051 + Transition Moments YY 0.00000 YZ 0.00049 ZZ 0.00000 + Dipole Oscillator Strength 0.04429 + + Occ. 1 a --- Virt. 8 a 0.89542 + Occ. 1 a --- Virt. 12 a -0.35640 + Occ. 1 a --- Virt. 15 a 0.18401 + Occ. 1 a --- Virt. 22 a -0.14387 + Occ. 1 a --- Virt. 30 a -0.06830 + Occ. 1 a --- Virt. 34 a 0.09319 + ---------------------------------------------------------------------------- + Root 2 singlet a 19.446986566 a.u. 529.1797 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.04030 Y -0.04233 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00049 + Transition Moments YY 0.00000 YZ 0.00051 ZZ 0.00000 + Dipole Oscillator Strength 0.04429 + + Occ. 1 a --- Virt. 9 a -0.89542 + Occ. 1 a --- Virt. 13 a 0.35640 + Occ. 1 a --- Virt. 16 a -0.18401 + Occ. 1 a --- Virt. 23 a 0.14387 + Occ. 1 a --- Virt. 31 a 0.06830 + Occ. 1 a --- Virt. 35 a -0.09319 + ---------------------------------------------------------------------------- + Root 3 singlet a 19.625941976 a.u. 534.0493 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.01204 + Transition Moments XX -0.00235 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00235 YZ 0.00000 ZZ -0.00058 + Dipole Oscillator Strength 0.00190 + + Occ. 1 a --- Virt. 10 a -0.93191 + Occ. 1 a --- Virt. 11 a 0.26065 + Occ. 1 a --- Virt. 17 a -0.22944 + Occ. 1 a --- Virt. 20 a 0.05243 + Occ. 1 a --- Virt. 21 a -0.06199 + Occ. 1 a --- Virt. 33 a 0.05221 + ---------------------------------------------------------------------------- + Root 4 singlet a 19.673500837 a.u. 535.3434 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00311 Y -0.00324 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00002 + Transition Moments YY 0.00000 YZ -0.00002 ZZ 0.00000 + Dipole Oscillator Strength 0.00026 + + Occ. 1 a --- Virt. 9 a -0.31857 + Occ. 1 a --- Virt. 13 a -0.91098 + Occ. 1 a --- Virt. 16 a -0.23822 + Occ. 1 a --- Virt. 23 a -0.05943 + Occ. 1 a --- Virt. 24 a -0.08130 + ---------------------------------------------------------------------------- + Root 5 singlet a 19.673500837 a.u. 535.3434 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00324 Y 0.00311 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00002 Transition Moments YY 0.00000 YZ 0.00002 ZZ 0.00000 - Dipole Oscillator Strength 0.00028 - - Occ. 1 a --- Virt. 8 a 0.25084 - Occ. 1 a --- Virt. 9 a -0.19649 - Occ. 1 a --- Virt. 12 a 0.81362 - Occ. 1 a --- Virt. 13 a -0.40981 - Occ. 1 a --- Virt. 15 a -0.20773 - Occ. 1 a --- Virt. 16 a 0.11651 - Occ. 1 a --- Virt. 23 a 0.05296 - Occ. 1 a --- Virt. 24 a 0.07255 - ------------------------------------------------------------- - Root 5 singlet a 19.673504927 a.u. 535.3435 eV - ------------------------------------------------------------- - Transition Moments X 0.00413 Y 0.00214 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00002 - Transition Moments YY 0.00000 YZ 0.00001 ZZ 0.00000 - Dipole Oscillator Strength 0.00028 - - Occ. 1 a --- Virt. 8 a 0.19649 - Occ. 1 a --- Virt. 9 a 0.25084 - Occ. 1 a --- Virt. 12 a 0.40981 - Occ. 1 a --- Virt. 13 a 0.81362 - Occ. 1 a --- Virt. 15 a 0.11651 - Occ. 1 a --- Virt. 16 a 0.20773 - Occ. 1 a --- Virt. 22 a 0.05296 - Occ. 1 a --- Virt. 25 a 0.07255 - ------------------------------------------------------------- - Root 6 singlet a 19.675829952 a.u. 535.4068 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00172 - Transition Moments XX -0.00262 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00262 YZ 0.00000 ZZ 0.00137 - Dipole Oscillator Strength 0.00004 - - Occ. 1 a --- Virt. 10 a 0.28453 - Occ. 1 a --- Virt. 11 a 0.93612 - Occ. 1 a --- Virt. 14 a 0.15297 - Occ. 1 a --- Virt. 17 a -0.09211 - Occ. 1 a --- Virt. 20 a -0.09526 - ------------------------------------------------------------- - Root 7 singlet a 19.725173174 a.u. 536.7495 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.01438 - Transition Moments XX 0.00052 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00052 YZ 0.00000 ZZ -0.00016 - Dipole Oscillator Strength 0.00272 - - Occ. 1 a --- Virt. 11 a -0.14776 - Occ. 1 a --- Virt. 14 a 0.97361 - Occ. 1 a --- Virt. 17 a 0.06723 - Occ. 1 a --- Virt. 21 a -0.06151 - Occ. 1 a --- Virt. 26 a 0.13257 - ------------------------------------------------------------- - Root 8 singlet a 19.744351795 a.u. 537.2714 eV - ------------------------------------------------------------- - Transition Moments X 0.02041 Y -0.00302 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00167 - Transition Moments YY 0.00000 YZ -0.00025 ZZ 0.00000 - Dipole Oscillator Strength 0.00560 - - Occ. 1 a --- Virt. 9 a -0.27933 - Occ. 1 a --- Virt. 13 a -0.14987 - Occ. 1 a --- Virt. 15 a 0.84948 - Occ. 1 a --- Virt. 16 a 0.39423 - Occ. 1 a --- Virt. 22 a -0.07630 - Occ. 1 a --- Virt. 25 a 0.05906 - Occ. 1 a --- Virt. 30 a -0.09696 - ------------------------------------------------------------- - Root 9 singlet a 19.744351795 a.u. 537.2714 eV - ------------------------------------------------------------- - Transition Moments X -0.00302 Y -0.02041 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00025 - Transition Moments YY 0.00000 YZ -0.00167 ZZ 0.00000 - Dipole Oscillator Strength 0.00560 - - Occ. 1 a --- Virt. 8 a 0.27933 - Occ. 1 a --- Virt. 12 a 0.14987 - Occ. 1 a --- Virt. 15 a 0.39423 - Occ. 1 a --- Virt. 16 a -0.84948 - Occ. 1 a --- Virt. 23 a 0.07630 - Occ. 1 a --- Virt. 24 a -0.05906 - Occ. 1 a --- Virt. 31 a 0.09696 - ------------------------------------------------------------- - Root 10 singlet a 19.790188964 a.u. 538.5187 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00206 - Transition Moments XX -0.00646 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00646 YZ 0.00000 ZZ -0.00806 - Dipole Oscillator Strength 0.00006 - - Occ. 1 a --- Virt. 10 a 0.20524 - Occ. 1 a --- Virt. 11 a -0.16131 - Occ. 1 a --- Virt. 14 a 0.05251 - Occ. 1 a --- Virt. 17 a -0.94807 - Occ. 1 a --- Virt. 20 a 0.07845 - Occ. 1 a --- Virt. 21 a -0.06989 - Occ. 1 a --- Virt. 26 a -0.05591 - Occ. 1 a --- Virt. 27 a 0.10471 - Occ. 1 a --- Virt. 33 a 0.06517 - ------------------------------------------------------------- - Root 11 singlet a 19.815852753 a.u. 539.2170 eV - ------------------------------------------------------------- + Dipole Oscillator Strength 0.00026 + + Occ. 1 a --- Virt. 8 a -0.31857 + Occ. 1 a --- Virt. 12 a -0.91098 + Occ. 1 a --- Virt. 15 a -0.23822 + Occ. 1 a --- Virt. 22 a -0.05943 + Occ. 1 a --- Virt. 25 a -0.08130 + ---------------------------------------------------------------------------- + Root 6 singlet a 19.675819969 a.u. 535.4065 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.00151 + Transition Moments XX -0.00227 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00227 YZ 0.00000 ZZ 0.00210 + Dipole Oscillator Strength 0.00003 + + Occ. 1 a --- Virt. 10 a 0.28484 + Occ. 1 a --- Virt. 11 a 0.93603 + Occ. 1 a --- Virt. 14 a 0.15288 + Occ. 1 a --- Virt. 17 a -0.09222 + Occ. 1 a --- Virt. 20 a -0.09529 + ---------------------------------------------------------------------------- + Root 7 singlet a 19.725156790 a.u. 536.7491 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.01405 + Transition Moments XX -0.00034 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00034 YZ 0.00000 ZZ 0.00019 + Dipole Oscillator Strength 0.00260 + + Occ. 1 a --- Virt. 11 a 0.14763 + Occ. 1 a --- Virt. 14 a -0.97360 + Occ. 1 a --- Virt. 17 a -0.06737 + Occ. 1 a --- Virt. 21 a 0.06161 + Occ. 1 a --- Virt. 26 a -0.13267 + ---------------------------------------------------------------------------- + Root 8 singlet a 19.744326854 a.u. 537.2707 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.01448 Y -0.01388 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00112 + Transition Moments YY 0.00000 YZ -0.00107 ZZ 0.00000 + Dipole Oscillator Strength 0.00530 + + Occ. 1 a --- Virt. 8 a -0.27979 + Occ. 1 a --- Virt. 12 a -0.15174 + Occ. 1 a --- Virt. 15 a 0.93641 + Occ. 1 a --- Virt. 22 a -0.07725 + Occ. 1 a --- Virt. 25 a 0.05985 + Occ. 1 a --- Virt. 30 a -0.09783 + ---------------------------------------------------------------------------- + Root 9 singlet a 19.744326854 a.u. 537.2707 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.01388 Y 0.01448 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00107 + Transition Moments YY 0.00000 YZ 0.00112 ZZ 0.00000 + Dipole Oscillator Strength 0.00530 + + Occ. 1 a --- Virt. 9 a -0.27979 + Occ. 1 a --- Virt. 13 a -0.15174 + Occ. 1 a --- Virt. 16 a 0.93641 + Occ. 1 a --- Virt. 23 a -0.07725 + Occ. 1 a --- Virt. 24 a 0.05985 + Occ. 1 a --- Virt. 31 a -0.09783 + ---------------------------------------------------------------------------- + Root 10 singlet a 19.790114959 a.u. 538.5167 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00258 + Transition Moments XX -0.00525 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00525 YZ 0.00000 ZZ -0.00582 + Dipole Oscillator Strength 0.00009 + + Occ. 1 a --- Virt. 10 a 0.20545 + Occ. 1 a --- Virt. 11 a -0.16162 + Occ. 1 a --- Virt. 14 a 0.05264 + Occ. 1 a --- Virt. 17 a -0.94793 + Occ. 1 a --- Virt. 20 a 0.07827 + Occ. 1 a --- Virt. 21 a -0.06984 + Occ. 1 a --- Virt. 26 a -0.05601 + Occ. 1 a --- Virt. 27 a 0.10502 + Occ. 1 a --- Virt. 33 a 0.06520 + ---------------------------------------------------------------------------- + Root 11 singlet a 19.815849788 a.u. 539.2169 eV + ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00109 XZ 0.00000 + Transition Moments XX 0.00000 XY -0.00123 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.00000 - - Occ. 1 a --- Virt. 18 a 0.99420 - Occ. 1 a --- Virt. 29 a 0.10386 - ------------------------------------------------------------- - Root 12 singlet a 19.815852796 a.u. 539.2170 eV - ------------------------------------------------------------- + + Occ. 1 a --- Virt. 18 a 0.99420 + Occ. 1 a --- Virt. 29 a 0.10386 + ---------------------------------------------------------------------------- + Root 12 singlet a 19.815849831 a.u. 539.2169 eV + ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00109 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00109 YZ 0.00000 ZZ 0.00000 + Transition Moments XX 0.00123 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00123 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.00000 - - Occ. 1 a --- Virt. 19 a -0.99420 - Occ. 1 a --- Virt. 28 a 0.10386 - ------------------------------------------------------------- - Root 13 singlet a 19.859356334 a.u. 540.4008 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.01023 - Transition Moments XX -0.00058 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00058 YZ 0.00000 ZZ -0.00262 - Dipole Oscillator Strength 0.00139 - - Occ. 1 a --- Virt. 10 a -0.06440 - Occ. 1 a --- Virt. 11 a -0.08578 - Occ. 1 a --- Virt. 17 a -0.08033 - Occ. 1 a --- Virt. 20 a -0.98236 - Occ. 1 a --- Virt. 27 a 0.08408 - Occ. 1 a --- Virt. 32 a 0.05171 - ------------------------------------------------------------- - Root 14 singlet a 19.896925695 a.u. 541.4231 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.03128 - Transition Moments XX 0.00034 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00034 YZ 0.00000 ZZ 0.00085 - Dipole Oscillator Strength 0.01298 - - Occ. 1 a --- Virt. 14 a -0.09849 - Occ. 1 a --- Virt. 17 a 0.05152 - Occ. 1 a --- Virt. 20 a -0.06193 - Occ. 1 a --- Virt. 21 a -0.94713 - Occ. 1 a --- Virt. 26 a 0.18916 - Occ. 1 a --- Virt. 27 a -0.14062 - Occ. 1 a --- Virt. 33 a 0.14014 - Occ. 1 a --- Virt. 43 a 0.05723 - ------------------------------------------------------------- - Root 15 singlet a 19.915258778 a.u. 541.9220 eV - ------------------------------------------------------------- - Transition Moments X 0.00811 Y -0.00335 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00115 - Transition Moments YY 0.00000 YZ 0.00047 ZZ 0.00000 - Dipole Oscillator Strength 0.00102 - - Occ. 1 a --- Virt. 9 a -0.08915 - Occ. 1 a --- Virt. 12 a -0.05132 - Occ. 1 a --- Virt. 13 a 0.12046 - Occ. 1 a --- Virt. 15 a -0.07533 - Occ. 1 a --- Virt. 22 a -0.89112 - Occ. 1 a --- Virt. 23 a 0.37468 - Occ. 1 a --- Virt. 24 a 0.06663 - Occ. 1 a --- Virt. 25 a -0.15700 - Occ. 1 a --- Virt. 34 a 0.05602 - ------------------------------------------------------------- - Root 16 singlet a 19.915258778 a.u. 541.9220 eV - ------------------------------------------------------------- - Transition Moments X 0.00335 Y 0.00811 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00047 - Transition Moments YY 0.00000 YZ -0.00115 ZZ 0.00000 - Dipole Oscillator Strength 0.00102 - - Occ. 1 a --- Virt. 8 a -0.08915 - Occ. 1 a --- Virt. 12 a 0.12046 - Occ. 1 a --- Virt. 13 a 0.05132 - Occ. 1 a --- Virt. 16 a -0.07533 - Occ. 1 a --- Virt. 22 a -0.37468 - Occ. 1 a --- Virt. 23 a -0.89112 - Occ. 1 a --- Virt. 24 a -0.15700 - Occ. 1 a --- Virt. 25 a -0.06663 - Occ. 1 a --- Virt. 35 a 0.05602 - ------------------------------------------------------------- - Root 17 singlet a 19.954640792 a.u. 542.9936 eV - ------------------------------------------------------------- - Transition Moments X -0.01216 Y 0.01028 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00083 - Transition Moments YY 0.00000 YZ 0.00070 ZZ 0.00000 - Dipole Oscillator Strength 0.00337 - - Occ. 1 a --- Virt. 15 a 0.10625 - Occ. 1 a --- Virt. 22 a 0.12186 - Occ. 1 a --- Virt. 23 a -0.10440 - Occ. 1 a --- Virt. 24 a 0.63527 - Occ. 1 a --- Virt. 25 a -0.73652 - Occ. 1 a --- Virt. 34 a -0.06000 - ------------------------------------------------------------- - Root 18 singlet a 19.954640792 a.u. 542.9936 eV - ------------------------------------------------------------- - Transition Moments X 0.01028 Y 0.01216 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00070 - Transition Moments YY 0.00000 YZ 0.00083 ZZ 0.00000 - Dipole Oscillator Strength 0.00337 - - Occ. 1 a --- Virt. 16 a -0.10625 - Occ. 1 a --- Virt. 22 a -0.10440 - Occ. 1 a --- Virt. 23 a -0.12186 - Occ. 1 a --- Virt. 24 a 0.73652 - Occ. 1 a --- Virt. 25 a 0.63527 - Occ. 1 a --- Virt. 35 a 0.06000 - ------------------------------------------------------------- - Root 19 singlet a 19.991468420 a.u. 543.9958 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.02232 - Transition Moments XX 0.00070 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00070 YZ 0.00000 ZZ 0.00590 - Dipole Oscillator Strength 0.00664 - - Occ. 1 a --- Virt. 14 a -0.11512 - Occ. 1 a --- Virt. 17 a -0.07665 - Occ. 1 a --- Virt. 21 a 0.21237 - Occ. 1 a --- Virt. 26 a 0.95703 - Occ. 1 a --- Virt. 32 a 0.05294 - Occ. 1 a --- Virt. 38 a -0.10725 - ------------------------------------------------------------- - Root 20 singlet a 20.079938511 a.u. 546.4032 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.03398 - Transition Moments XX -0.00720 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00720 YZ 0.00000 ZZ -0.00335 - Dipole Oscillator Strength 0.01546 - - Occ. 1 a --- Virt. 17 a 0.10691 - Occ. 1 a --- Virt. 20 a 0.08495 - Occ. 1 a --- Virt. 21 a -0.17500 - Occ. 1 a --- Virt. 26 a 0.05608 - Occ. 1 a --- Virt. 27 a 0.91844 - Occ. 1 a --- Virt. 33 a -0.24277 - Occ. 1 a --- Virt. 43 a -0.20174 - ------------------------------------------------------------- - Root 21 singlet a 20.142305210 a.u. 548.1002 eV - ------------------------------------------------------------- + + Occ. 1 a --- Virt. 19 a -0.99420 + Occ. 1 a --- Virt. 28 a -0.10386 + ---------------------------------------------------------------------------- + Root 13 singlet a 19.859344546 a.u. 540.4005 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.00995 + Transition Moments XX -0.00041 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00041 YZ 0.00000 ZZ -0.00224 + Dipole Oscillator Strength 0.00131 + + Occ. 1 a --- Virt. 10 a -0.06447 + Occ. 1 a --- Virt. 11 a -0.08580 + Occ. 1 a --- Virt. 17 a -0.08012 + Occ. 1 a --- Virt. 20 a -0.98233 + Occ. 1 a --- Virt. 27 a 0.08428 + Occ. 1 a --- Virt. 32 a 0.05168 + ---------------------------------------------------------------------------- + Root 14 singlet a 19.896866743 a.u. 541.4215 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.03065 + Transition Moments XX 0.00027 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00027 YZ 0.00000 ZZ 0.00094 + Dipole Oscillator Strength 0.01246 + + Occ. 1 a --- Virt. 14 a -0.09871 + Occ. 1 a --- Virt. 17 a 0.05132 + Occ. 1 a --- Virt. 20 a -0.06250 + Occ. 1 a --- Virt. 21 a -0.94691 + Occ. 1 a --- Virt. 26 a 0.18952 + Occ. 1 a --- Virt. 27 a -0.14086 + Occ. 1 a --- Virt. 33 a 0.14037 + Occ. 1 a --- Virt. 43 a 0.05743 + ---------------------------------------------------------------------------- + Root 15 singlet a 19.915251272 a.u. 541.9218 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00617 Y 0.00589 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00098 + Transition Moments YY 0.00000 YZ -0.00094 ZZ 0.00000 + Dipole Oscillator Strength 0.00097 + + Occ. 1 a --- Virt. 8 a 0.09111 + Occ. 1 a --- Virt. 12 a -0.13096 + Occ. 1 a --- Virt. 15 a 0.07681 + Occ. 1 a --- Virt. 22 a 0.96670 + Occ. 1 a --- Virt. 25 a 0.17037 + Occ. 1 a --- Virt. 34 a -0.06028 + ---------------------------------------------------------------------------- + Root 16 singlet a 19.915251272 a.u. 541.9218 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00589 Y 0.00617 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00094 + Transition Moments YY 0.00000 YZ -0.00098 ZZ 0.00000 + Dipole Oscillator Strength 0.00097 + + Occ. 1 a --- Virt. 9 a -0.09111 + Occ. 1 a --- Virt. 13 a 0.13096 + Occ. 1 a --- Virt. 16 a -0.07681 + Occ. 1 a --- Virt. 23 a -0.96670 + Occ. 1 a --- Virt. 24 a -0.17037 + Occ. 1 a --- Virt. 35 a 0.06028 + ---------------------------------------------------------------------------- + Root 17 singlet a 19.954624017 a.u. 542.9932 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.01064 Y 0.01119 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00063 + Transition Moments YY 0.00000 YZ 0.00066 ZZ 0.00000 + Dipole Oscillator Strength 0.00317 + + Occ. 1 a --- Virt. 16 a -0.10713 + Occ. 1 a --- Virt. 23 a -0.16024 + Occ. 1 a --- Virt. 24 a 0.97265 + Occ. 1 a --- Virt. 31 a -0.06360 + Occ. 1 a --- Virt. 35 a 0.07764 + ---------------------------------------------------------------------------- + Root 18 singlet a 19.954624017 a.u. 542.9932 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.01119 Y -0.01064 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00066 + Transition Moments YY 0.00000 YZ -0.00063 ZZ 0.00000 + Dipole Oscillator Strength 0.00317 + + Occ. 1 a --- Virt. 15 a -0.10713 + Occ. 1 a --- Virt. 22 a -0.16024 + Occ. 1 a --- Virt. 25 a 0.97265 + Occ. 1 a --- Virt. 30 a -0.06360 + Occ. 1 a --- Virt. 34 a 0.07764 + ---------------------------------------------------------------------------- + Root 19 singlet a 19.991426823 a.u. 543.9946 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.02174 + Transition Moments XX 0.00029 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00029 YZ 0.00000 ZZ 0.00560 + Dipole Oscillator Strength 0.00630 + + Occ. 1 a --- Virt. 14 a -0.11514 + Occ. 1 a --- Virt. 17 a -0.07690 + Occ. 1 a --- Virt. 21 a 0.21299 + Occ. 1 a --- Virt. 26 a 0.95685 + Occ. 1 a --- Virt. 32 a 0.05294 + Occ. 1 a --- Virt. 38 a -0.10736 + ---------------------------------------------------------------------------- + Root 20 singlet a 20.079761524 a.u. 546.3983 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.03266 + Transition Moments XX -0.00598 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00598 YZ 0.00000 ZZ -0.00110 + Dipole Oscillator Strength 0.01428 + + Occ. 1 a --- Virt. 17 a 0.10720 + Occ. 1 a --- Virt. 20 a 0.08510 + Occ. 1 a --- Virt. 21 a -0.17521 + Occ. 1 a --- Virt. 26 a 0.05709 + Occ. 1 a --- Virt. 27 a 0.91824 + Occ. 1 a --- Virt. 33 a -0.24269 + Occ. 1 a --- Virt. 43 a -0.20198 + ---------------------------------------------------------------------------- + Root 21 singlet a 20.142302055 a.u. 548.1002 eV + ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00290 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00290 YZ 0.00000 ZZ 0.00000 + Transition Moments XX -0.00305 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00305 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.00000 - - Occ. 1 a --- Virt. 19 a -0.10459 - Occ. 1 a --- Virt. 28 a -0.99295 - Occ. 1 a --- Virt. 58 a 0.05079 - ------------------------------------------------------------- - Root 22 singlet a 20.142305247 a.u. 548.1002 eV - ------------------------------------------------------------- + + Occ. 1 a --- Virt. 19 a -0.10459 + Occ. 1 a --- Virt. 28 a 0.99295 + Occ. 1 a --- Virt. 58 a 0.05079 + ---------------------------------------------------------------------------- + Root 22 singlet a 20.142302092 a.u. 548.1002 eV + ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00290 XZ 0.00000 + Transition Moments XX 0.00000 XY -0.00305 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.00000 - - Occ. 1 a --- Virt. 18 a 0.10459 - Occ. 1 a --- Virt. 29 a -0.99295 - Occ. 1 a --- Virt. 59 a -0.05079 - ------------------------------------------------------------- - Root 23 singlet a 20.145829400 a.u. 548.1961 eV - ------------------------------------------------------------- - Transition Moments X -0.00095 Y -0.03384 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00008 - Transition Moments YY 0.00000 YZ -0.00270 ZZ 0.00000 - Dipole Oscillator Strength 0.01539 - - Occ. 1 a --- Virt. 8 a 0.05357 - Occ. 1 a --- Virt. 15 a -0.06078 - Occ. 1 a --- Virt. 16 a 0.09835 - Occ. 1 a --- Virt. 24 a 0.08501 - Occ. 1 a --- Virt. 31 a 0.97715 - Occ. 1 a --- Virt. 35 a -0.11838 - Occ. 1 a --- Virt. 54 a 0.06764 - ------------------------------------------------------------- - Root 24 singlet a 20.145829400 a.u. 548.1961 eV - ------------------------------------------------------------- - Transition Moments X 0.03384 Y -0.00095 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00270 - Transition Moments YY 0.00000 YZ -0.00008 ZZ 0.00000 - Dipole Oscillator Strength 0.01539 - - Occ. 1 a --- Virt. 9 a -0.05357 - Occ. 1 a --- Virt. 15 a -0.09835 - Occ. 1 a --- Virt. 16 a -0.06078 - Occ. 1 a --- Virt. 25 a -0.08501 - Occ. 1 a --- Virt. 30 a -0.97715 - Occ. 1 a --- Virt. 34 a 0.11838 - Occ. 1 a --- Virt. 53 a -0.06764 - ------------------------------------------------------------- - Root 25 singlet a 20.237518477 a.u. 550.6911 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.04121 - Transition Moments XX -0.00099 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00099 YZ 0.00000 ZZ -0.00218 - Dipole Oscillator Strength 0.02291 - - Occ. 1 a --- Virt. 17 a 0.09320 - Occ. 1 a --- Virt. 21 a 0.10835 - Occ. 1 a --- Virt. 26 a -0.06269 - Occ. 1 a --- Virt. 27 a 0.29381 - Occ. 1 a --- Virt. 32 a 0.05777 - Occ. 1 a --- Virt. 33 a 0.92326 - Occ. 1 a --- Virt. 38 a -0.07437 - Occ. 1 a --- Virt. 43 a 0.12698 - Occ. 1 a --- Virt. 51 a 0.05072 - Occ. 1 a --- Virt. 52 a 0.05232 - Occ. 1 a --- Virt. 55 a 0.06017 - ------------------------------------------------------------- - Root 26 singlet a 20.260783141 a.u. 551.3242 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00203 - Transition Moments XX 0.00075 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00075 YZ 0.00000 ZZ -0.00202 - Dipole Oscillator Strength 0.00006 - - Occ. 1 a --- Virt. 20 a -0.05542 - Occ. 1 a --- Virt. 26 a 0.06547 - Occ. 1 a --- Virt. 32 a -0.99186 - Occ. 1 a --- Virt. 33 a 0.05934 - ------------------------------------------------------------- - Root 27 singlet a 20.359117773 a.u. 554.0000 eV - ------------------------------------------------------------- - Transition Moments X 0.03293 Y -0.00309 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00145 - Transition Moments YY 0.00000 YZ 0.00014 ZZ 0.00000 - Dipole Oscillator Strength 0.01485 - - Occ. 1 a --- Virt. 9 a -0.05990 - Occ. 1 a --- Virt. 22 a 0.08550 - Occ. 1 a --- Virt. 25 a -0.06633 - Occ. 1 a --- Virt. 30 a 0.13485 - Occ. 1 a --- Virt. 34 a 0.96840 - Occ. 1 a --- Virt. 35 a -0.07649 - Occ. 1 a --- Virt. 42 a -0.10010 - Occ. 1 a --- Virt. 49 a -0.06500 - Occ. 1 a --- Virt. 53 a -0.06270 - ------------------------------------------------------------- - Root 28 singlet a 20.359117773 a.u. 554.0000 eV - ------------------------------------------------------------- - Transition Moments X 0.00309 Y 0.03293 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00014 - Transition Moments YY 0.00000 YZ -0.00145 ZZ 0.00000 - Dipole Oscillator Strength 0.01485 - - Occ. 1 a --- Virt. 8 a -0.05990 - Occ. 1 a --- Virt. 23 a 0.08550 - Occ. 1 a --- Virt. 24 a -0.06633 - Occ. 1 a --- Virt. 31 a 0.13485 - Occ. 1 a --- Virt. 34 a 0.07649 - Occ. 1 a --- Virt. 35 a 0.96840 - Occ. 1 a --- Virt. 41 a -0.10010 - Occ. 1 a --- Virt. 50 a -0.06500 - Occ. 1 a --- Virt. 54 a -0.06270 - ------------------------------------------------------------- - Root 29 singlet a 20.463212610 a.u. 556.8326 eV - ------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.03326 - Transition Moments XX 0.00285 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00285 YZ 0.00000 ZZ 0.00526 - Dipole Oscillator Strength 0.01509 - - Occ. 1 a --- Virt. 26 a -0.11987 - Occ. 1 a --- Virt. 27 a 0.06955 - Occ. 1 a --- Virt. 32 a -0.05095 - Occ. 1 a --- Virt. 33 a -0.14472 - Occ. 1 a --- Virt. 38 a -0.93522 - Occ. 1 a --- Virt. 43 a 0.26948 - Occ. 1 a --- Virt. 46 a 0.05153 - Occ. 1 a --- Virt. 55 a 0.06728 - ------------------------------------------------------------- - Root 30 singlet a 20.464243639 a.u. 556.8606 eV - ------------------------------------------------------------- + + Occ. 1 a --- Virt. 18 a -0.10459 + Occ. 1 a --- Virt. 29 a 0.99295 + Occ. 1 a --- Virt. 59 a 0.05079 + ---------------------------------------------------------------------------- + Root 23 singlet a 20.145753161 a.u. 548.1941 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.02375 Y 0.02269 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00182 + Transition Moments YY 0.00000 YZ 0.00174 ZZ 0.00000 + Dipole Oscillator Strength 0.01449 + + Occ. 1 a --- Virt. 8 a 0.05439 + Occ. 1 a --- Virt. 15 a 0.11574 + Occ. 1 a --- Virt. 25 a 0.08526 + Occ. 1 a --- Virt. 30 a 0.97710 + Occ. 1 a --- Virt. 34 a -0.11865 + Occ. 1 a --- Virt. 54 a 0.06775 + ---------------------------------------------------------------------------- + Root 24 singlet a 20.145753162 a.u. 548.1941 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.02269 Y -0.02375 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00174 + Transition Moments YY 0.00000 YZ -0.00182 ZZ 0.00000 + Dipole Oscillator Strength 0.01449 + + Occ. 1 a --- Virt. 9 a 0.05439 + Occ. 1 a --- Virt. 16 a 0.11574 + Occ. 1 a --- Virt. 24 a 0.08526 + Occ. 1 a --- Virt. 31 a 0.97710 + Occ. 1 a --- Virt. 35 a -0.11865 + Occ. 1 a --- Virt. 53 a 0.06775 + ---------------------------------------------------------------------------- + Root 25 singlet a 20.237365088 a.u. 550.6870 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.04093 + Transition Moments XX 0.00012 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00012 YZ 0.00000 ZZ 0.00029 + Dipole Oscillator Strength 0.02260 + + Occ. 1 a --- Virt. 17 a 0.09336 + Occ. 1 a --- Virt. 21 a 0.10852 + Occ. 1 a --- Virt. 26 a -0.06287 + Occ. 1 a --- Virt. 27 a 0.29391 + Occ. 1 a --- Virt. 32 a 0.05781 + Occ. 1 a --- Virt. 33 a 0.92314 + Occ. 1 a --- Virt. 38 a -0.07451 + Occ. 1 a --- Virt. 43 a 0.12700 + Occ. 1 a --- Virt. 51 a 0.05080 + Occ. 1 a --- Virt. 52 a -0.05237 + Occ. 1 a --- Virt. 55 a 0.06032 + ---------------------------------------------------------------------------- + Root 26 singlet a 20.260780017 a.u. 551.3241 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.00196 + Transition Moments XX 0.00083 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00083 YZ 0.00000 ZZ -0.00199 + Dipole Oscillator Strength 0.00005 + + Occ. 1 a --- Virt. 20 a -0.05542 + Occ. 1 a --- Virt. 26 a 0.06549 + Occ. 1 a --- Virt. 32 a -0.99185 + Occ. 1 a --- Virt. 33 a 0.05942 + ---------------------------------------------------------------------------- + Root 27 singlet a 20.359045291 a.u. 553.9980 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.02163 Y -0.02368 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00123 + Transition Moments YY 0.00000 YZ 0.00135 ZZ 0.00000 + Dipole Oscillator Strength 0.01396 + + Occ. 1 a --- Virt. 9 a 0.06022 + Occ. 1 a --- Virt. 23 a -0.08598 + Occ. 1 a --- Virt. 24 a 0.06672 + Occ. 1 a --- Virt. 31 a -0.13555 + Occ. 1 a --- Virt. 35 a -0.97054 + Occ. 1 a --- Virt. 41 a 0.10046 + Occ. 1 a --- Virt. 49 a 0.06519 + Occ. 1 a --- Virt. 53 a 0.06291 + ---------------------------------------------------------------------------- + Root 28 singlet a 20.359045291 a.u. 553.9980 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.02368 Y -0.02163 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00135 + Transition Moments YY 0.00000 YZ 0.00123 ZZ 0.00000 + Dipole Oscillator Strength 0.01396 + + Occ. 1 a --- Virt. 8 a -0.06022 + Occ. 1 a --- Virt. 22 a 0.08598 + Occ. 1 a --- Virt. 25 a -0.06672 + Occ. 1 a --- Virt. 30 a 0.13555 + Occ. 1 a --- Virt. 34 a 0.97054 + Occ. 1 a --- Virt. 42 a -0.10046 + Occ. 1 a --- Virt. 50 a -0.06519 + Occ. 1 a --- Virt. 54 a -0.06291 + ---------------------------------------------------------------------------- + Root 29 singlet a 20.463095989 a.u. 556.8294 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.03224 + Transition Moments XX -0.00213 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00213 YZ 0.00000 ZZ -0.00441 + Dipole Oscillator Strength 0.01418 + + Occ. 1 a --- Virt. 26 a 0.12002 + Occ. 1 a --- Virt. 27 a -0.06998 + Occ. 1 a --- Virt. 32 a 0.05098 + Occ. 1 a --- Virt. 33 a 0.14513 + Occ. 1 a --- Virt. 38 a 0.93492 + Occ. 1 a --- Virt. 43 a -0.27008 + Occ. 1 a --- Virt. 46 a -0.05158 + Occ. 1 a --- Virt. 55 a -0.06732 + ---------------------------------------------------------------------------- + Root 30 singlet a 20.464240591 a.u. 556.8606 eV + ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00067 XZ 0.00000 + Transition Moments XX 0.00000 XY 0.00066 XZ 0.00000 Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 Dipole Oscillator Strength 0.00000 - - Occ. 1 a --- Virt. 36 a -0.99383 - Occ. 1 a --- Virt. 47 a 0.10640 - + + Occ. 1 a --- Virt. 36 a -0.99384 + Occ. 1 a --- Virt. 47 a 0.10638 + Target root = 1 Target symmetry = none - Ground state energy = -112.616924770122 - Excitation energy = 19.447176984507 - Excited state energy = -93.169747785615 - + Ground state energy = -112.616925218987 + Excitation energy = 19.446986564940 + Excited state energy = -93.169938654047 + + + Task times cpu: 100.2s wall: 176.0s + - Task times cpu: 36.1s wall: 37.6s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3266,12 +3638,12 @@ File balance: exchanges= 2 moved= 2 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3.34e+04 3.34e+04 1.45e+06 8.92e+04 9.35e+05 372 0 0 -number of processes/call 1.09e+00 1.31e+00 1.07e+00 1.00e+00 0.00e+00 -bytes total: 3.22e+09 1.03e+08 2.47e+09 9.00e+06 0.00e+00 0.00e+00 -bytes remote: 2.37e+09 2.33e+07 1.85e+09 0.00e+00 0.00e+00 0.00e+00 +calls: 3.21e+04 3.21e+04 2.26e+06 8.63e+04 1.55e+06 352 0 1011 +number of processes/call 1.08e+00 1.32e+00 1.07e+00 1.00e+00 0.00e+00 +bytes total: 4.74e+09 1.09e+08 3.66e+09 8.52e+06 0.00e+00 8.09e+03 +bytes remote: 3.45e+09 2.60e+07 2.72e+09 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 7334456 bytes - + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3280,18 +3652,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 48 + maximum number of blocks 23 47 current total bytes 0 0 - maximum total bytes 77059384 39820696 - maximum total K-bytes 77060 39821 - maximum total M-bytes 78 40 - - + maximum total bytes 77059384 42219984 + maximum total K-bytes 77060 42220 + maximum total M-bytes 78 43 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -3299,21 +3671,22 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 54.9s wall: 61.3s + Total times cpu: 193.0s wall: 700.6s diff --git a/QA/tests/cosmo_h2cco2/cosmo_h2cco2.out b/QA/tests/cosmo_h2cco2/cosmo_h2cco2.out index 2e38630f94..2309b13862 100644 --- a/QA/tests/cosmo_h2cco2/cosmo_h2cco2.out +++ b/QA/tests/cosmo_h2cco2/cosmo_h2cco2.out @@ -75,17 +75,17 @@ task scf gradient --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Aug 23 13:43:23 2012 + program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem + date = Tue Mar 19 13:49:10 2013 - compiled = Thu_Aug_23_13:38:11_2012 - source = /home/d3y133/nwchem-dev/nwchem-trunk - nwchem branch = Development - nwchem revision = 22762:22774M - ga revision = 10078M + compiled = Tue_Mar_19_13:27:07_2013 + source = /home/d3y133/nwchem-releases/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23849 + ga revision = 10277 input = cosmo_h2cco2.nw prefix = h2cco2_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2_dat.db + data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2_dat.db status = startup nproc = 4 time left = -1s @@ -106,8 +106,8 @@ task scf gradient Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir @@ -230,7 +230,7 @@ task scf gradient library name resolved from: environment - library file name is: + library file name is: @@ -325,7 +325,7 @@ task scf gradient -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -349,16 +349,16 @@ task scf gradient number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 22, 74 ) 74 - 2 ( 22, 74 ) 74 - 3 ( 12, 32 ) 32 - 4 ( 28, 72 ) 72 - 5 ( 12, 36 ) 36 - 6 ( 12, 36 ) 36 - number of -cosmo- surface points = 108 - molecular surface = 95.772 angstrom**2 - molecular volume = 57.049 angstrom**3 - G(cav/disp) = 1.339 kcal/mol + 1 ( 20, 66 ) 66 + 2 ( 20, 66 ) 66 + 3 ( 8, 20 ) 20 + 4 ( 20, 48 ) 48 + 5 ( 10, 32 ) 32 + 6 ( 10, 32 ) 32 + number of -cosmo- surface points = 88 + molecular surface = 75.660 angstrom**2 + molecular volume = 44.384 angstrom**3 + G(cav/disp) = 1.238 kcal/mol ...... end of -cosmo- initialization ...... @@ -375,7 +375,7 @@ task scf gradient charge = -2.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2_dat.movecs use symmetry = F symmetry adapt = F @@ -424,9 +424,9 @@ task scf gradient COSMO gas phase - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 19 Max. records in file = 805 + Max. records in memory = 19 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -439,36 +439,35 @@ File balance: exchanges= 4 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -226.0515730622 2.21D+00 4.92D-01 0.4 - 2 -226.3173351506 3.15D-01 8.00D-02 0.4 - 3 -226.3270123920 2.64D-02 7.75D-03 0.4 - 4 -226.3270953314 2.45D-04 6.76D-05 0.5 - 5 -226.3270953377 8.13D-06 2.62D-06 0.6 + 2 -226.3173351506 3.15D-01 8.00D-02 0.5 + 3 -226.3270123920 2.64D-02 7.75D-03 0.5 + 4 -226.3270953314 2.45D-04 6.76D-05 0.6 + 5 -226.3270953377 8.13D-06 2.62D-06 0.7 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -226.7398221185 1.58D-01 6.76D-02 0.7 - 2 -226.7446932919 3.48D-02 2.08D-02 0.8 - 3 -226.7450039386 8.30D-03 4.72D-03 0.9 - 4 -226.7450185281 1.96D-03 1.11D-03 1.1 - 5 -226.7450193421 4.62D-04 2.61D-04 1.3 - 6 -226.7450193630 1.09D-04 6.30D-05 1.4 - 7 -226.7450193329 2.60D-05 1.62D-05 1.5 + 1 -226.7310198833 1.38D-01 6.48D-02 0.8 + 2 -226.7350620116 3.00D-02 1.68D-02 0.9 + 3 -226.7352585881 6.91D-03 3.91D-03 1.0 + 4 -226.7352684025 1.58D-03 8.87D-04 1.2 + 5 -226.7352689187 3.60D-04 2.03D-04 1.4 + 6 -226.7352690141 8.20D-05 4.67D-05 1.5 COSMO solvation results ----------------------- gas phase energy = -226.3270953377 - sol phase energy = -226.7450193329 - (electrostatic) solvation energy = 0.4179239952 ( 262.25 kcal/mol) + sol phase energy = -226.7352690141 + (electrostatic) solvation energy = 0.4081736764 ( 256.13 kcal/mol) Final RHF results ------------------ - Total SCF energy = -226.745019332851 - One-electron energy = -545.990269841480 - Two-electron energy = 202.781863200501 + Total SCF energy = -226.735269014113 + One-electron energy = -545.392031663856 + Two-electron energy = 202.674823781677 Nuclear repulsion energy = 103.373258155412 Time for solution = 1.4s @@ -478,234 +477,234 @@ File balance: exchanges= 4 moved= 0 time= 0.0 ----------------- 1 - 1 -20.3978 - 2 -20.3978 - 3 -11.2410 - 4 -11.1059 - 5 -1.2342 - 6 -1.1230 - 7 -0.9062 - 8 -0.6289 - 9 -0.5404 - 10 -0.5243 - 11 -0.4678 - 12 -0.4374 - 13 -0.3489 - 14 -0.3227 - 15 -0.3019 - 16 -0.2351 - 17 0.3326 - 18 0.3402 - 19 0.3654 - 20 0.5349 - 21 0.5528 - 22 0.5776 - 23 0.8365 - 24 0.8860 - 25 0.9169 - 26 0.9266 + 1 -20.3862 + 2 -20.3862 + 3 -11.2296 + 4 -11.0942 + 5 -1.2215 + 6 -1.1105 + 7 -0.8926 + 8 -0.6180 + 9 -0.5272 + 10 -0.5133 + 11 -0.4542 + 12 -0.4264 + 13 -0.3371 + 14 -0.3110 + 15 -0.2902 + 16 -0.2230 + 17 0.3407 + 18 0.3528 + 19 0.3727 + 20 0.5455 + 21 0.5630 + 22 0.5929 + 23 0.8505 + 24 0.8968 + 25 0.9318 + 26 0.9429 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 5 Occ=2.000000D+00 E=-1.234200D+00 - MO Center= 3.5D-09, 1.7D-07, -5.1D-01, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-1.221450D+00 + MO Center= -3.0D-09, -6.3D-07, -5.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.293091 1 O s 21 0.293091 2 O s - 2 0.285701 1 O s 17 0.285701 2 O s - 32 0.226808 3 C s + 6 0.292487 1 O s 21 0.292487 2 O s + 2 0.286547 1 O s 17 0.286547 2 O s + 32 0.227000 3 C s - Vector 6 Occ=2.000000D+00 E=-1.122956D+00 - MO Center= 3.1D-09, -1.5D-07, -6.1D-01, r^2= 1.6D+00 + Vector 6 Occ=2.000000D+00 E=-1.110532D+00 + MO Center= -8.6D-10, 5.7D-07, -6.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.384615 1 O s 21 -0.384615 2 O s - 2 0.329859 1 O s 17 -0.329859 2 O s - 34 -0.190589 3 C py 1 -0.155059 1 O s - 16 0.155059 2 O s + 6 0.386551 1 O s 21 -0.386551 2 O s + 2 0.329998 1 O s 17 -0.329998 2 O s + 34 -0.190207 3 C py 1 -0.155238 1 O s + 16 0.155238 2 O s - Vector 7 Occ=2.000000D+00 E=-9.061699D-01 - MO Center= -1.6D-09, -7.6D-09, 8.7D-01, r^2= 1.4D+00 + Vector 7 Occ=2.000000D+00 E=-8.926491D-01 + MO Center= -1.4D-08, -3.5D-08, 8.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.318771 4 C s 51 0.307454 4 C s - 35 0.232029 3 C pz 32 0.182250 3 C s - 46 -0.179805 4 C s 6 -0.151090 1 O s - 21 -0.151090 2 O s + 47 0.320369 4 C s 51 0.304584 4 C s + 35 0.231218 3 C pz 32 0.183650 3 C s + 46 -0.179946 4 C s 6 -0.150682 1 O s + 21 -0.150682 2 O s - Vector 8 Occ=2.000000D+00 E=-6.289493D-01 - MO Center= 1.0D-09, 2.1D-08, 6.6D-01, r^2= 2.8D+00 + Vector 8 Occ=2.000000D+00 E=-6.179889D-01 + MO Center= 7.0D-11, -1.8D-07, 6.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -0.282004 4 C pz 32 0.272969 3 C s - 6 -0.204691 1 O s 21 -0.204691 2 O s - 36 0.197329 3 C s 51 -0.171904 4 C s + 50 -0.280888 4 C pz 32 0.274531 3 C s + 6 -0.204541 1 O s 21 -0.204541 2 O s + 36 0.182192 3 C s 51 -0.157226 4 C s - Vector 9 Occ=2.000000D+00 E=-5.403519D-01 - MO Center= 3.0D-10, -6.8D-08, 8.1D-01, r^2= 2.6D+00 + Vector 9 Occ=2.000000D+00 E=-5.272200D-01 + MO Center= 6.0D-10, -4.5D-07, 8.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.335870 4 C py 34 0.213445 3 C py - 53 0.183627 4 C py 61 -0.184365 5 H s - 63 0.184365 6 H s 5 -0.165717 1 O pz - 20 0.165717 2 O pz 62 -0.150957 5 H s - 64 0.150957 6 H s + 49 0.334396 4 C py 34 0.215658 3 C py + 61 -0.184528 5 H s 63 0.184528 6 H s + 53 0.174134 4 C py 5 -0.167142 1 O pz + 20 0.167142 2 O pz 62 -0.158874 5 H s + 64 0.158874 6 H s - Vector 10 Occ=2.000000D+00 E=-5.243460D-01 - MO Center= 8.7D-10, 1.9D-07, -5.0D-02, r^2= 2.5D+00 + Vector 10 Occ=2.000000D+00 E=-5.132559D-01 + MO Center= -2.2D-09, 2.0D-07, -4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.341520 3 C pz 4 -0.291601 1 O py - 19 0.291601 2 O py 50 -0.247506 4 C pz - 8 -0.215450 1 O py 23 0.215450 2 O py - 6 0.179205 1 O s 21 0.179205 2 O s - 54 -0.156807 4 C pz + 35 0.342222 3 C pz 4 -0.290522 1 O py + 19 0.290522 2 O py 50 -0.248886 4 C pz + 8 -0.217077 1 O py 23 0.217076 2 O py + 6 0.175297 1 O s 21 0.175297 2 O s + 54 -0.161734 4 C pz - Vector 11 Occ=2.000000D+00 E=-4.677602D-01 - MO Center= -1.0D-09, 1.2D-07, -3.0D-01, r^2= 1.8D+00 + Vector 11 Occ=2.000000D+00 E=-4.542026D-01 + MO Center= 6.8D-09, -4.4D-07, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.309223 1 O px 18 0.309223 2 O px - 33 0.286439 3 C px 7 0.239088 1 O px - 22 0.239088 2 O px 37 0.190417 3 C px - 48 0.157129 4 C px + 3 0.311020 1 O px 18 0.311020 2 O px + 33 0.285167 3 C px 7 0.242257 1 O px + 22 0.242257 2 O px 37 0.185043 3 C px + 48 0.156161 4 C px - Vector 12 Occ=2.000000D+00 E=-4.374131D-01 - MO Center= 8.0D-10, -2.7D-08, 1.2D-01, r^2= 3.0D+00 + Vector 12 Occ=2.000000D+00 E=-4.263892D-01 + MO Center= 9.7D-10, 2.4D-07, 1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.289306 3 C py 49 -0.231055 4 C py - 5 -0.225193 1 O pz 20 0.225193 2 O pz - 4 -0.209353 1 O py 19 -0.209353 2 O py - 62 0.190037 5 H s 64 -0.190037 6 H s - 9 -0.180514 1 O pz 24 0.180514 2 O pz + 34 0.287216 3 C py 49 -0.232374 4 C py + 5 -0.223619 1 O pz 20 0.223618 2 O pz + 4 -0.209224 1 O py 19 -0.209224 2 O py + 62 0.199993 5 H s 64 -0.199993 6 H s + 9 -0.180880 1 O pz 24 0.180880 2 O pz - Vector 13 Occ=2.000000D+00 E=-3.488645D-01 - MO Center= 3.4D-10, 2.8D-07, -5.6D-01, r^2= 2.1D+00 + Vector 13 Occ=2.000000D+00 E=-3.370566D-01 + MO Center= -1.9D-09, -9.9D-07, -5.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.386731 1 O pz 20 0.386731 2 O pz - 9 0.344040 1 O pz 24 0.344040 2 O pz - 51 -0.257792 4 C s 50 0.185013 4 C pz - 35 -0.173527 3 C pz + 5 0.386863 1 O pz 20 0.386863 2 O pz + 9 0.343805 1 O pz 24 0.343804 2 O pz + 51 -0.258940 4 C s 50 0.183269 4 C pz + 35 -0.172300 3 C pz - Vector 14 Occ=2.000000D+00 E=-3.226647D-01 - MO Center= -1.8D-09, -4.8D-08, -7.3D-01, r^2= 1.9D+00 + Vector 14 Occ=2.000000D+00 E=-3.110325D-01 + MO Center= -8.2D-09, 2.2D-07, -7.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.427673 1 O px 18 -0.427673 2 O px - 7 0.395323 1 O px 22 -0.395323 2 O px + 3 0.427560 1 O px 18 -0.427560 2 O px + 7 0.395562 1 O px 22 -0.395562 2 O px - Vector 15 Occ=2.000000D+00 E=-3.018873D-01 - MO Center= -1.2D-09, -3.9D-07, -6.7D-01, r^2= 2.0D+00 + Vector 15 Occ=2.000000D+00 E=-2.902355D-01 + MO Center= 3.8D-09, 1.4D-06, -6.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.350305 1 O py 19 0.350305 2 O py - 8 0.322899 1 O py 23 0.322898 2 O py - 5 -0.282190 1 O pz 20 0.282189 2 O pz - 9 -0.228922 1 O pz 24 0.228922 2 O pz + 4 0.349464 1 O py 19 0.349464 2 O py + 8 0.322532 1 O py 23 0.322532 2 O py + 5 -0.283391 1 O pz 20 0.283392 2 O pz + 9 -0.230622 1 O pz 24 0.230622 2 O pz - Vector 16 Occ=2.000000D+00 E=-2.351261D-01 - MO Center= 5.8D-09, -7.0D-08, 7.5D-01, r^2= 2.2D+00 + Vector 16 Occ=2.000000D+00 E=-2.230266D-01 + MO Center= 1.3D-08, 2.4D-07, 7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.502606 4 C px 48 0.424867 4 C px - 3 -0.226083 1 O px 18 -0.226083 2 O px - 7 -0.222557 1 O px 22 -0.222557 2 O px + 52 0.506278 4 C px 48 0.425980 4 C px + 3 -0.223484 1 O px 18 -0.223484 2 O px + 7 -0.220073 1 O px 22 -0.220073 2 O px - Vector 17 Occ=0.000000D+00 E= 3.325686D-01 - MO Center= 8.5D-09, -1.3D-06, 1.9D+00, r^2= 3.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.407024D-01 + MO Center= -2.0D-08, 5.5D-07, 1.9D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 1.939037 4 C s 62 -1.569977 5 H s - 64 -1.569974 6 H s 54 0.967392 4 C pz - 39 0.225255 3 C pz 50 0.194507 4 C pz + 51 1.992300 4 C s 62 -1.571948 5 H s + 64 -1.571949 6 H s 54 0.935869 4 C pz + 39 0.199554 3 C pz 50 0.197490 4 C pz - Vector 18 Occ=0.000000D+00 E= 3.402494D-01 - MO Center= -1.5D-09, 4.5D-09, 2.7D-01, r^2= 2.2D+00 + Vector 18 Occ=0.000000D+00 E= 3.527891D-01 + MO Center= -2.5D-08, -2.4D-08, 2.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.900680 3 C px 52 -0.679519 4 C px - 33 0.488195 3 C px 7 -0.358152 1 O px - 22 -0.358152 2 O px 3 -0.211184 1 O px - 18 -0.211184 2 O px 48 -0.191420 4 C px + 37 0.901922 3 C px 52 -0.680174 4 C px + 33 0.489852 3 C px 7 -0.358609 1 O px + 22 -0.358609 2 O px 3 -0.210093 1 O px + 18 -0.210093 2 O px 48 -0.186848 4 C px - Vector 19 Occ=0.000000D+00 E= 3.653902D-01 - MO Center= 2.9D-12, 1.3D-06, 1.9D+00, r^2= 3.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.727267D-01 + MO Center= -8.3D-10, -6.6D-07, 1.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.907593 4 C py 62 1.908398 5 H s - 64 -1.908400 6 H s 38 -0.492141 3 C py - 49 0.314289 4 C py 6 -0.207834 1 O s - 21 0.207834 2 O s + 53 1.934574 4 C py 62 1.923912 5 H s + 64 -1.923911 6 H s 38 -0.529309 3 C py + 49 0.314908 4 C py 6 -0.229430 1 O s + 21 0.229430 2 O s - Vector 20 Occ=0.000000D+00 E= 5.348856D-01 - MO Center= -1.0D-08, 2.2D-08, 8.4D-01, r^2= 3.4D+00 + Vector 20 Occ=0.000000D+00 E= 5.455022D-01 + MO Center= 1.5D-08, -1.0D-07, 9.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 4.593306 3 C s 54 2.288609 4 C pz - 51 -2.116733 4 C s 6 -0.898709 1 O s - 21 -0.898709 2 O s 39 0.670806 3 C pz - 8 -0.534215 1 O py 23 0.534215 2 O py - 9 -0.379400 1 O pz 24 -0.379400 2 O pz + 36 4.624104 3 C s 54 2.422257 4 C pz + 51 -2.271167 4 C s 39 0.854441 3 C pz + 6 -0.821809 1 O s 21 -0.821808 2 O s + 8 -0.488669 1 O py 23 0.488669 2 O py + 9 -0.378190 1 O pz 24 -0.378190 2 O pz - Vector 21 Occ=0.000000D+00 E= 5.528450D-01 - MO Center= 1.3D-08, 2.0D-07, 3.6D-01, r^2= 4.0D+00 + Vector 21 Occ=0.000000D+00 E= 5.630384D-01 + MO Center= -2.8D-08, -5.6D-07, 2.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 3.306134 3 C pz 51 -3.286759 4 C s - 54 2.279728 4 C pz 6 1.272387 1 O s - 21 1.272388 2 O s 8 0.798791 1 O py - 23 -0.798791 2 O py 36 0.764815 3 C s - 35 0.301191 3 C pz 32 0.253033 3 C s + 39 3.294219 3 C pz 51 -3.159802 4 C s + 54 2.166035 4 C pz 6 1.329493 1 O s + 21 1.329490 2 O s 8 0.834507 1 O py + 23 -0.834506 2 O py 36 0.524560 3 C s + 35 0.296101 3 C pz 32 0.243792 3 C s - Vector 22 Occ=0.000000D+00 E= 5.775821D-01 - MO Center= 3.4D-09, -1.6D-07, 3.2D-01, r^2= 3.4D+00 + Vector 22 Occ=0.000000D+00 E= 5.928789D-01 + MO Center= -3.4D-09, 5.5D-07, 3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 2.878477 3 C py 6 1.548557 1 O s - 21 -1.548556 2 O s 53 -1.549531 4 C py - 62 -0.988288 5 H s 64 0.988288 6 H s - 9 0.698150 1 O pz 24 -0.698150 2 O pz - 8 0.472384 1 O py 23 0.472384 2 O py + 38 2.858112 3 C py 6 1.535969 1 O s + 21 -1.535971 2 O s 53 -1.539245 4 C py + 62 -0.974883 5 H s 64 0.974883 6 H s + 9 0.698608 1 O pz 24 -0.698608 2 O pz + 8 0.475075 1 O py 23 0.475077 2 O py - Vector 23 Occ=0.000000D+00 E= 8.364730D-01 - MO Center= -3.8D-10, 3.2D-09, 7.6D-01, r^2= 2.2D+00 + Vector 23 Occ=0.000000D+00 E= 8.505083D-01 + MO Center= -2.7D-07, -1.3D-08, 7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.820979 4 C px 37 -0.732954 3 C px - 33 0.640375 3 C px 52 -0.619283 4 C px + 48 0.833835 4 C px 37 -0.710392 3 C px + 52 -0.638180 4 C px 33 0.624146 3 C px - Vector 24 Occ=0.000000D+00 E= 8.859680D-01 - MO Center= 2.9D-08, 9.5D-08, -1.4D-01, r^2= 2.4D+00 + Vector 24 Occ=0.000000D+00 E= 8.967765D-01 + MO Center= 5.8D-08, -3.3D-07, -1.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.641513 3 C pz 51 -1.573096 4 C s - 32 0.925921 3 C s 36 -0.760780 3 C s - 6 0.587447 1 O s 21 0.587447 2 O s - 35 -0.556550 3 C pz 50 0.279175 4 C pz - 61 0.259244 5 H s 63 0.259244 6 H s + 39 1.676061 3 C pz 51 -1.609345 4 C s + 32 0.918909 3 C s 36 -0.719998 3 C s + 6 0.591761 1 O s 21 0.591761 2 O s + 35 -0.556226 3 C pz 50 0.284359 4 C pz + 61 0.259041 5 H s 63 0.259041 6 H s - Vector 25 Occ=0.000000D+00 E= 9.168850D-01 - MO Center= -2.4D-08, 2.6D-07, 6.1D-01, r^2= 2.6D+00 + Vector 25 Occ=0.000000D+00 E= 9.318065D-01 + MO Center= 2.4D-07, -1.2D-06, 6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.170001 3 C pz 36 1.068425 3 C s - 47 -0.772728 4 C s 54 0.669741 4 C pz - 32 -0.556860 3 C s 6 0.423521 1 O s - 21 0.423520 2 O s 35 -0.398370 3 C pz - 61 -0.343375 5 H s 63 -0.343375 6 H s + 39 2.090468 3 C pz 36 1.010103 3 C s + 47 -0.777794 4 C s 54 0.632221 4 C pz + 32 -0.552971 3 C s 35 -0.408257 3 C pz + 6 0.401537 1 O s 21 0.401538 2 O s + 61 -0.351801 5 H s 63 -0.351801 6 H s - Vector 26 Occ=0.000000D+00 E= 9.265976D-01 - MO Center= 2.8D-09, -3.3D-07, 1.0D-01, r^2= 1.9D+00 + Vector 26 Occ=0.000000D+00 E= 9.428601D-01 + MO Center= -3.3D-09, 1.4D-06, 1.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.200225 3 C py 34 -1.014375 3 C py - 53 0.481630 4 C py 62 0.441037 5 H s - 64 -0.441037 6 H s 6 0.388097 1 O s - 21 -0.388097 2 O s 44 -0.239312 3 C dyz - 4 -0.218362 1 O py 19 -0.218362 2 O py + 38 1.235479 3 C py 34 -1.011753 3 C py + 53 0.450767 4 C py 62 0.421724 5 H s + 64 -0.421725 6 H s 6 0.399187 1 O s + 21 -0.399187 2 O s 44 -0.238380 3 C dyz + 4 -0.218763 1 O py 19 -0.218763 2 O py center of mass @@ -723,12 +722,12 @@ File balance: exchanges= 4 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 9.04 2.00 0.86 2.84 1.04 2.29 0.01 - 2 O 8 9.04 2.00 0.86 2.84 1.04 2.29 0.01 - 3 C 6 5.29 2.00 0.68 1.77 0.30 0.42 0.11 - 4 C 6 6.79 2.00 0.61 2.08 0.61 1.45 0.05 - 5 H 1 0.92 0.53 0.39 - 6 H 1 0.92 0.53 0.39 + 1 O 8 9.05 2.00 0.86 2.84 1.04 2.30 0.01 + 2 O 8 9.05 2.00 0.86 2.84 1.04 2.30 0.01 + 3 C 6 5.26 2.00 0.69 1.76 0.30 0.40 0.11 + 4 C 6 6.77 2.00 0.61 2.08 0.59 1.45 0.05 + 5 H 1 0.94 0.53 0.41 + 6 H 1 0.94 0.53 0.41 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -739,14 +738,14 @@ File balance: exchanges= 4 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 1.334732 0.000000 0.000000 + 1 0 0 1 1.317303 0.000000 0.000000 - 2 2 0 0 -20.839285 0.000000 0.000000 + 2 2 0 0 -20.834081 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -28.857448 0.000000 77.702320 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -27.297030 0.000000 96.029660 + 2 0 2 0 -28.990923 0.000000 77.702320 + 2 0 1 1 -0.000001 0.000000 0.000000 + 2 0 0 2 -27.677486 0.000000 96.029660 Parallel integral file used 28 records with 0 large values @@ -767,60 +766,60 @@ nuclear repulsion gradient 0.000000 -1.616633 -1.559655 weighted density gradient - 0.000000 0.277973 0.215965 - 0.000000 -0.277973 0.215965 - 0.000000 0.000000 -0.158124 - 0.000000 0.000000 -0.125822 - 0.000000 0.146817 -0.073992 - 0.000000 -0.146817 -0.073992 + 0.000000 0.278441 0.215356 + 0.000000 -0.278441 0.215356 + 0.000000 0.000000 -0.143143 + 0.000000 0.000000 -0.146673 + 0.000000 0.141635 -0.070448 + 0.000000 -0.141634 -0.070448 kinetic energy gradient - 0.000000 -23.972468 -15.597027 - 0.000000 23.972468 -15.597027 - 0.000000 0.000000 5.794066 - 0.000000 0.000000 18.395924 - 0.000000 -4.216348 3.502032 - 0.000000 4.216348 3.502032 + 0.000000 -24.028925 -15.646551 + 0.000000 24.028925 -15.646550 + 0.000000 0.000001 5.639313 + 0.000000 0.000000 18.699100 + 0.000000 -4.165742 3.477344 + 0.000000 4.165742 3.477344 2-electron gradient - 0.000000 12.841593 8.695190 - 0.000000 -12.841593 8.695190 - 0.000000 0.000000 -3.683740 - 0.000000 0.000000 -9.899948 - 0.000000 2.516585 -1.903346 - 0.000000 -2.516584 -1.903346 + 0.000000 12.894954 8.743174 + 0.000000 -12.894953 8.743173 + 0.000000 -0.000001 -3.536954 + 0.000000 0.000000 -10.188439 + 0.000000 2.467517 -1.880477 + 0.000000 -2.467516 -1.880477 nuclear-cosmo charge gradient - 0.000000 0.473295 0.317050 - 0.000000 -0.473295 0.317050 - 0.000000 0.000000 -0.123591 - 0.000000 0.000000 -0.433282 - 0.000000 0.016930 -0.038614 - 0.000000 -0.016930 -0.038613 + 0.000000 0.487067 0.275531 + 0.000000 -0.487067 0.275531 + 0.000000 0.000000 -0.064430 + 0.000000 0.000000 -0.398860 + 0.000000 0.029588 -0.043886 + 0.000000 -0.029588 -0.043886 electron-cosmo charge gradient - 0.000000 -0.564924 -0.404890 - 0.000000 0.564924 -0.404890 - 0.000000 0.000000 0.183045 - 0.000000 0.000000 0.490262 - 0.000000 -0.078501 0.068236 - 0.000000 0.078501 0.068236 + 0.000000 -0.576910 -0.357391 + 0.000000 0.576909 -0.357391 + 0.000000 0.000000 0.113015 + 0.000000 0.000000 0.455836 + 0.000000 -0.087776 0.072966 + 0.000000 0.087776 0.072966 cosmo charge-cosmo charge gradient - 0.000000 0.019009 0.008842 - 0.000000 -0.019009 0.008842 - 0.000000 0.000000 -0.003018 - 0.000000 0.000000 -0.013651 - 0.000000 0.000323 -0.000507 - 0.000000 -0.000323 -0.000507 + 0.000000 0.017391 0.007242 + 0.000000 -0.017391 0.007242 + 0.000000 0.000000 -0.007988 + 0.000000 0.000000 -0.004850 + 0.000000 0.000827 -0.000822 + 0.000000 -0.000827 -0.000822 total RHF gradient - 0.000000 -0.026516 -0.052157 - 0.000000 0.026516 -0.052157 - 0.000000 0.000000 0.155220 - 0.000000 0.000000 -0.039213 - 0.000000 0.002439 -0.005846 - 0.000000 -0.002439 -0.005846 + 0.000000 -0.028978 -0.049927 + 0.000000 0.028978 -0.049927 + 0.000000 0.000000 0.146396 + 0.000000 0.000000 -0.036583 + 0.000000 0.002681 -0.004979 + 0.000000 -0.002681 -0.004979 @@ -828,22 +827,22 @@ total RHF gradient atom coordinates gradient x y z x y z - 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.026516 -0.052157 - 2 o 0.000000 2.114790 -1.410936 0.000000 0.026516 -0.052157 - 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.155220 - 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.039213 - 5 h 0.000000 -1.752848 3.561086 0.000000 0.002439 -0.005846 - 6 h 0.000000 1.752848 3.561086 0.000000 -0.002439 -0.005846 + 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.028978 -0.049927 + 2 o 0.000000 2.114790 -1.410936 0.000000 0.028978 -0.049927 + 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.146396 + 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.036583 + 5 h 0.000000 -1.752848 3.561086 0.000000 0.002681 -0.004979 + 6 h 0.000000 1.752848 3.561086 0.000000 -0.002681 -0.004979 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.08 | 0.73 | + | CPU | 0.07 | 0.72 | ---------------------------------------- - | WALL | 0.08 | 0.73 | + | WALL | 0.08 | 0.77 | ---------------------------------------- - Task times cpu: 2.4s wall: 3.1s + Task times cpu: 2.4s wall: 3.0s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -854,10 +853,10 @@ total RHF gradient ------------------------------ create destroy get put acc scatter gather read&inc -calls: 736 736 1.04e+04 2086 4214 0 0 0 -number of processes/call 1.31e+00 1.39e+00 1.13e+00 0.00e+00 0.00e+00 -bytes total: 1.72e+07 5.77e+06 4.68e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 8.67e+06 1.14e+06 2.33e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 696 696 9353 2017 3942 0 0 0 +number of processes/call 1.32e+00 1.39e+00 1.13e+00 0.00e+00 0.00e+00 +bytes total: 1.61e+07 5.47e+06 4.36e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 8.16e+06 1.09e+06 2.17e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 166648 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -867,11 +866,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 18 31 + maximum number of blocks 21 31 current total bytes 0 0 - maximum total bytes 9980968 31294720 - maximum total K-bytes 9981 31295 - maximum total M-bytes 10 32 + maximum total bytes 9986984 32895248 + maximum total K-bytes 9987 32896 + maximum total M-bytes 10 33 NWChem Input Module @@ -896,19 +895,19 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, - R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 2.4s wall: 4.2s + Total times cpu: 2.4s wall: 4.0s diff --git a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out index 6c03c973a0..6def46f9ee 100644 --- a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out +++ b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out @@ -74,17 +74,17 @@ task scf gradient --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Aug 23 13:43:28 2012 + program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem + date = Tue Mar 19 13:49:16 2013 - compiled = Thu_Aug_23_13:38:11_2012 - source = /home/d3y133/nwchem-dev/nwchem-trunk - nwchem branch = Development - nwchem revision = 22762:22774M - ga revision = 10078M + compiled = Tue_Mar_19_13:27:07_2013 + source = /home/d3y133/nwchem-releases/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23849 + ga revision = 10277 input = cosmo_h2cco2mg.nw prefix = h2cco2mg_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.db + data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.db status = startup nproc = 4 time left = -1s @@ -105,8 +105,8 @@ task scf gradient Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir @@ -267,7 +267,7 @@ task scf gradient library name resolved from: environment - library file name is: + library file name is: @@ -402,7 +402,7 @@ task scf gradient -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 12.000 1.638 @@ -428,17 +428,17 @@ task scf gradient number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 20, 76 ) 76 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 120 - molecular surface = 106.497 angstrom**2 - molecular volume = 62.650 angstrom**3 - G(cav/disp) = 1.392 kcal/mol + 1 ( 20, 60 ) 60 + 2 ( 16, 50 ) 50 + 3 ( 16, 50 ) 50 + 4 ( 8, 20 ) 20 + 5 ( 20, 48 ) 48 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 100 + molecular surface = 82.171 angstrom**2 + molecular volume = 47.685 angstrom**3 + G(cav/disp) = 1.271 kcal/mol ...... end of -cosmo- initialization ...... @@ -455,7 +455,7 @@ task scf gradient charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.movecs use symmetry = F symmetry adapt = F @@ -503,305 +503,306 @@ task scf gradient COSMO gas phase - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 49 Max. records in file = 805 + Max. records in memory = 49 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.075D+05 #integrals = 2.990D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 2 moved= 4 time= 0.0 +File balance: exchanges= 1 moved= 1 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -426.0737989481 1.44D+00 3.56D-01 1.2 - 2 -426.1819998327 3.49D-01 8.43D-02 1.3 - 3 -426.1937022197 2.40D-02 8.05D-03 1.4 + 1 -426.0737989481 1.44D+00 3.56D-01 1.3 + 2 -426.1819998327 3.49D-01 8.43D-02 1.4 + 3 -426.1937022197 2.40D-02 8.05D-03 1.5 4 -426.1938268495 4.66D-04 1.25D-04 1.6 - 5 -426.1938268931 7.29D-06 2.44D-06 1.7 + 5 -426.1938268931 7.29D-06 2.44D-06 1.8 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -426.3055763370 3.25D-01 1.19D-01 1.9 - 2 -426.3242723827 1.46D-01 3.00D-02 2.3 - 3 -426.3261429617 1.00D-02 6.24D-03 2.6 - 4 -426.3261681118 2.48D-03 1.47D-03 2.9 - 5 -426.3261695214 6.37D-04 3.68D-04 3.3 - 6 -426.3261696004 1.63D-04 9.45D-05 3.7 - 7 -426.3261696668 4.24D-05 2.64D-05 4.0 + 1 -426.3013722370 3.04D-01 1.14D-01 1.9 + 2 -426.3177967361 1.39D-01 2.91D-02 2.3 + 3 -426.3194905668 9.20D-03 5.76D-03 2.5 + 4 -426.3195117189 2.21D-03 1.31D-03 2.9 + 5 -426.3195128453 5.48D-04 3.20D-04 3.2 + 6 -426.3195129204 1.35D-04 7.94D-05 3.5 + 7 -426.3195128920 3.38D-05 2.13D-05 3.8 COSMO solvation results ----------------------- gas phase energy = -426.1938268931 - sol phase energy = -426.3261696668 - (electrostatic) solvation energy = 0.1323427737 ( 83.05 kcal/mol) + sol phase energy = -426.3195128920 + (electrostatic) solvation energy = 0.1256859989 ( 78.87 kcal/mol) Final RHF results ------------------ - Total SCF energy = -426.326169666786 - One-electron energy = -969.190562904842 - Two-electron energy = 353.509762784664 + Total SCF energy = -426.319512892013 + One-electron energy = -969.025455060732 + Two-electron energy = 353.464352533456 Nuclear repulsion energy = 189.800454619100 - Time for solution = 3.5s + Time for solution = 3.4s Final eigenvalues ----------------- 1 - 1 -48.9933 - 2 -20.4971 - 3 -20.4970 - 4 -11.3085 - 5 -11.1522 - 6 -3.7373 - 7 -2.2607 - 8 -2.2580 - 9 -2.2578 - 10 -1.3498 - 11 -1.2338 - 12 -0.9587 - 13 -0.6976 - 14 -0.6094 - 15 -0.6088 - 16 -0.5582 - 17 -0.5043 - 18 -0.4654 - 19 -0.4263 - 20 -0.4251 - 21 -0.2863 - 22 0.0631 - 23 0.1069 - 24 0.1190 - 25 0.1412 - 26 0.2761 - 27 0.2773 - 28 0.3246 - 29 0.3364 - 30 0.3572 - 31 0.4005 + 1 -48.9963 + 2 -20.4951 + 3 -20.4951 + 4 -11.3048 + 5 -11.1478 + 6 -3.7407 + 7 -2.2638 + 8 -2.2615 + 9 -2.2613 + 10 -1.3469 + 11 -1.2310 + 12 -0.9534 + 13 -0.6946 + 14 -0.6061 + 15 -0.6049 + 16 -0.5544 + 17 -0.5004 + 18 -0.4628 + 19 -0.4235 + 20 -0.4224 + 21 -0.2816 + 22 0.0604 + 23 0.1053 + 24 0.1167 + 25 0.1421 + 26 0.2729 + 27 0.2817 + 28 0.3273 + 29 0.3382 + 30 0.3529 + 31 0.3954 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 10 Occ=2.000000D+00 E=-1.349815D+00 - MO Center= 2.5D-09, 3.2D-08, 4.2D-02, r^2= 1.2D+00 + Vector 10 Occ=2.000000D+00 E=-1.346928D+00 + MO Center= -2.7D-09, -7.3D-08, 3.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.317799 2 O s 40 0.317799 3 O s - 21 0.285836 2 O s 36 0.285836 3 O s - 51 0.214340 4 C s + 25 0.317498 2 O s 40 0.317498 3 O s + 21 0.286361 2 O s 36 0.286361 3 O s + 51 0.214095 4 C s - Vector 11 Occ=2.000000D+00 E=-1.233831D+00 - MO Center= 2.9D-09, -2.8D-08, -2.4D-02, r^2= 1.5D+00 + Vector 11 Occ=2.000000D+00 E=-1.230987D+00 + MO Center= -2.4D-09, 6.8D-08, -2.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.401765 2 O s 40 -0.401765 3 O s - 21 0.330724 2 O s 36 -0.330724 3 O s - 53 -0.178575 4 C py 20 -0.156522 2 O s - 35 0.156522 3 O s + 25 0.402691 2 O s 40 -0.402691 3 O s + 21 0.330950 2 O s 36 -0.330950 3 O s + 53 -0.178072 4 C py 20 -0.156626 2 O s + 35 0.156626 3 O s - Vector 12 Occ=2.000000D+00 E=-9.587304D-01 - MO Center= -4.5D-09, 1.1D-09, 1.4D+00, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-9.534499D-01 + MO Center= -3.6D-10, -3.6D-09, 1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.327427 5 C s 66 0.315433 5 C s - 54 0.230854 4 C pz 51 0.213483 4 C s - 65 -0.175742 5 C s + 70 0.327055 5 C s 66 0.316051 5 C s + 54 0.230270 4 C pz 51 0.215173 4 C s + 65 -0.175670 5 C s - Vector 13 Occ=2.000000D+00 E=-6.975984D-01 - MO Center= 4.4D-09, 2.7D-08, 8.0D-01, r^2= 3.0D+00 + Vector 13 Occ=2.000000D+00 E=-6.945807D-01 + MO Center= 3.3D-11, -4.0D-08, 7.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 -0.259078 4 C s 25 0.238697 2 O s - 40 0.238697 3 O s 23 -0.207361 2 O py - 38 0.207361 3 O py 55 -0.200936 4 C s - 69 0.197309 5 C pz + 51 -0.258590 4 C s 25 0.238230 2 O s + 40 0.238230 3 O s 23 -0.209624 2 O py + 38 0.209624 3 O py 55 -0.193611 4 C s + 69 0.194007 5 C pz - Vector 14 Occ=2.000000D+00 E=-6.094048D-01 - MO Center= 8.9D-10, 5.1D-07, 9.3D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-6.060818D-01 + MO Center= 1.3D-10, -7.8D-07, 9.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.303513 4 C pz 69 -0.282012 5 C pz - 23 -0.256928 2 O py 38 0.256928 3 O py - 27 -0.181114 2 O py 42 0.181115 3 O py + 54 0.302178 4 C pz 69 -0.283161 5 C pz + 23 -0.255306 2 O py 38 0.255306 3 O py + 27 -0.180564 2 O py 42 0.180564 3 O py - Vector 15 Occ=2.000000D+00 E=-6.087986D-01 - MO Center= 1.8D-09, -5.0D-07, 6.6D-01, r^2= 2.7D+00 + Vector 15 Occ=2.000000D+00 E=-6.048520D-01 + MO Center= -6.3D-10, 7.7D-07, 6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.288789 4 C py 24 -0.259840 2 O pz - 39 0.259840 3 O pz 68 0.247303 5 C py - 28 -0.180865 2 O pz 43 0.180865 3 O pz + 53 0.291287 4 C py 24 -0.262345 2 O pz + 39 0.262345 3 O pz 68 0.242953 5 C py + 28 -0.183089 2 O pz 43 0.183089 3 O pz - Vector 16 Occ=2.000000D+00 E=-5.582041D-01 - MO Center= 5.6D-09, 3.5D-08, 1.7D-01, r^2= 1.8D+00 + Vector 16 Occ=2.000000D+00 E=-5.544427D-01 + MO Center= 2.2D-09, -5.4D-08, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.335382 2 O px 37 0.335382 3 O px - 52 0.275855 4 C px 26 0.243943 2 O px - 41 0.243943 3 O px + 22 0.336797 2 O px 37 0.336797 3 O px + 52 0.274498 4 C px 26 0.244787 2 O px + 41 0.244787 3 O px - Vector 17 Occ=2.000000D+00 E=-5.043021D-01 - MO Center= 2.1D-09, -6.0D-09, 1.4D+00, r^2= 2.8D+00 + Vector 17 Occ=2.000000D+00 E=-5.003898D-01 + MO Center= -5.1D-10, 4.8D-08, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.339998 5 C py 80 -0.204518 6 H s - 82 0.204518 7 H s 53 -0.194192 4 C py - 81 -0.182267 6 H s 83 0.182267 7 H s - 24 0.171440 2 O pz 39 -0.171440 3 O pz - 72 0.169484 5 C py 23 0.167846 2 O py + 68 0.342856 5 C py 80 -0.206488 6 H s + 82 0.206488 7 H s 53 -0.189773 4 C py + 81 -0.187905 6 H s 83 0.187905 7 H s + 23 0.167497 2 O py 24 0.167111 2 O pz + 38 0.167497 3 O py 39 -0.167111 3 O pz - Vector 18 Occ=2.000000D+00 E=-4.653645D-01 - MO Center= -3.1D-09, 3.6D-08, 2.3D-01, r^2= 2.3D+00 + Vector 18 Occ=2.000000D+00 E=-4.627527D-01 + MO Center= 7.4D-10, -6.6D-08, 2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.365063 2 O pz 39 0.365063 3 O pz - 28 0.287730 2 O pz 43 0.287730 3 O pz - 69 0.236505 5 C pz 54 -0.228986 4 C pz - 6 -0.191249 1 Mg s + 24 0.363792 2 O pz 39 0.363792 3 O pz + 28 0.284636 2 O pz 43 0.284636 3 O pz + 69 0.237260 5 C pz 54 -0.229916 4 C pz + 6 -0.198352 1 Mg s - Vector 19 Occ=2.000000D+00 E=-4.262500D-01 - MO Center= -5.2D-08, -2.0D-08, -1.2D-01, r^2= 1.9D+00 + Vector 19 Occ=2.000000D+00 E=-4.234767D-01 + MO Center= 1.6D-08, 5.7D-08, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.436501 2 O px 37 -0.436501 3 O px - 26 0.375327 2 O px 41 -0.375327 3 O px + 22 0.436675 2 O px 37 -0.436675 3 O px + 26 0.374536 2 O px 41 -0.374536 3 O px - Vector 20 Occ=2.000000D+00 E=-4.250628D-01 - MO Center= 4.6D-08, -6.9D-08, -2.0D-02, r^2= 2.2D+00 + Vector 20 Occ=2.000000D+00 E=-4.224128D-01 + MO Center= -1.2D-08, 1.6D-07, -1.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.370954 2 O py 38 0.370954 3 O py - 27 0.331200 2 O py 42 0.331200 3 O py - 24 -0.250206 2 O pz 39 0.250206 3 O pz - 28 -0.199650 2 O pz 43 0.199650 3 O pz + 23 0.370595 2 O py 38 0.370595 3 O py + 27 0.330399 2 O py 42 0.330399 3 O py + 24 -0.250753 2 O pz 39 0.250753 3 O pz + 28 -0.199063 2 O pz 43 0.199063 3 O pz - Vector 21 Occ=2.000000D+00 E=-2.863205D-01 - MO Center= 2.3D-08, -1.1D-08, 1.3D+00, r^2= 2.1D+00 + Vector 21 Occ=2.000000D+00 E=-2.816430D-01 + MO Center= 3.0D-10, 1.2D-08, 1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.438371 5 C px 67 0.422581 5 C px - 52 0.220844 4 C px 22 -0.209364 2 O px - 37 -0.209364 3 O px 26 -0.197266 2 O px - 41 -0.197266 3 O px + 71 0.438902 5 C px 67 0.423306 5 C px + 52 0.223934 4 C px 22 -0.206934 2 O px + 37 -0.206934 3 O px 26 -0.194624 2 O px + 41 -0.194624 3 O px - Vector 22 Occ=0.000000D+00 E= 6.313557D-02 - MO Center= 4.1D-07, 1.7D-07, -2.8D+00, r^2= 5.3D+00 + Vector 22 Occ=0.000000D+00 E= 6.040303D-02 + MO Center= -2.6D-07, -3.7D-08, -2.7D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.143684 1 Mg s 13 -0.433491 1 Mg pz - 2 -0.183776 1 Mg s + 10 1.134836 1 Mg s 13 -0.430605 1 Mg pz + 2 -0.183257 1 Mg s - Vector 23 Occ=0.000000D+00 E= 1.069455D-01 - MO Center= -1.4D-07, 5.6D-09, -1.7D+00, r^2= 9.3D+00 + Vector 23 Occ=0.000000D+00 E= 1.052686D-01 + MO Center= 4.2D-08, -2.0D-09, -1.7D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.129817 1 Mg px 56 -0.156543 4 C px + 11 1.124559 1 Mg px 56 -0.157121 4 C px - Vector 24 Occ=0.000000D+00 E= 1.189758D-01 - MO Center= 1.1D-08, -4.0D-08, -1.8D+00, r^2= 9.7D+00 + Vector 24 Occ=0.000000D+00 E= 1.167394D-01 + MO Center= -6.8D-09, 3.8D-08, -1.8D+00, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.218978 1 Mg py 8 -0.212866 1 Mg py + 12 1.213286 1 Mg py 8 -0.201645 1 Mg py - Vector 25 Occ=0.000000D+00 E= 1.411661D-01 - MO Center= -2.5D-07, -1.1D-07, -8.1D-01, r^2= 1.0D+01 + Vector 25 Occ=0.000000D+00 E= 1.420890D-01 + MO Center= 2.0D-07, -4.0D-09, -8.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.376037 1 Mg pz 10 1.106452 1 Mg s - 55 -0.481398 4 C s 6 -0.426777 1 Mg s - 70 -0.323142 5 C s 9 -0.271200 1 Mg pz - 25 -0.227159 2 O s 40 -0.227159 3 O s - 58 0.170665 4 C pz + 13 1.377406 1 Mg pz 10 1.092822 1 Mg s + 55 -0.490068 4 C s 6 -0.415596 1 Mg s + 70 -0.315841 5 C s 9 -0.266611 1 Mg pz + 25 -0.226720 2 O s 40 -0.226720 3 O s + 58 0.173876 4 C pz - Vector 26 Occ=0.000000D+00 E= 2.761233D-01 - MO Center= 4.8D-07, 6.3D-08, -2.4D+00, r^2= 4.9D+00 + Vector 26 Occ=0.000000D+00 E= 2.729059D-01 + MO Center= -1.5D-07, -2.8D-08, -2.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -1.502966 1 Mg s 6 1.454872 1 Mg s - 9 -0.668070 1 Mg pz 13 0.362835 1 Mg pz - 14 0.203169 1 Mg dxx 58 -0.192004 4 C pz + 10 -1.519553 1 Mg s 6 1.463277 1 Mg s + 9 -0.661857 1 Mg pz 13 0.354064 1 Mg pz + 14 0.202246 1 Mg dxx 58 -0.200390 4 C pz + 17 0.153604 1 Mg dyy - Vector 27 Occ=0.000000D+00 E= 2.773158D-01 - MO Center= -3.0D-07, -2.3D-09, 9.9D-01, r^2= 2.4D+00 + Vector 27 Occ=0.000000D+00 E= 2.817385D-01 + MO Center= 3.4D-08, -9.4D-09, 9.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.839188 4 C px 71 -0.700869 5 C px - 52 0.488148 4 C px 26 -0.300396 2 O px - 41 -0.300396 3 O px 67 -0.242537 5 C px - 7 -0.197900 1 Mg px 22 -0.189440 2 O px - 37 -0.189440 3 O px 11 0.161776 1 Mg px + 56 0.835719 4 C px 71 -0.700701 5 C px + 52 0.489099 4 C px 26 -0.297741 2 O px + 41 -0.297741 3 O px 67 -0.241465 5 C px + 7 -0.216490 1 Mg px 22 -0.187241 2 O px + 37 -0.187241 3 O px 11 0.172763 1 Mg px - Vector 28 Occ=0.000000D+00 E= 3.245872D-01 - MO Center= 3.6D-09, -9.4D-08, 2.5D+00, r^2= 3.8D+00 + Vector 28 Occ=0.000000D+00 E= 3.273184D-01 + MO Center= -2.8D-09, 3.6D-07, 2.5D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 2.058982 5 C s 81 -1.569573 6 H s - 83 -1.569573 7 H s 73 0.882915 5 C pz - 13 0.220378 1 Mg pz 69 0.209084 5 C pz - 55 0.182176 4 C s + 70 2.084015 5 C s 81 -1.569645 6 H s + 83 -1.569645 7 H s 73 0.867439 5 C pz + 69 0.209596 5 C pz 13 0.206645 1 Mg pz + 55 0.157573 4 C s - Vector 29 Occ=0.000000D+00 E= 3.364436D-01 - MO Center= 4.3D-09, 9.0D-08, 2.0D+00, r^2= 5.3D+00 + Vector 29 Occ=0.000000D+00 E= 3.381506D-01 + MO Center= -3.6D-09, -3.8D-07, 1.8D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 81 1.677913 6 H s 83 -1.677913 7 H s - 72 1.632443 5 C py 8 0.520680 1 Mg py - 12 -0.303887 1 Mg py 68 0.281781 5 C py - 57 -0.273348 4 C py 53 0.169564 4 C py + 81 1.648383 6 H s 83 -1.648382 7 H s + 72 1.606960 5 C py 8 0.581807 1 Mg py + 12 -0.341806 1 Mg py 68 0.276468 5 C py + 57 -0.273638 4 C py 53 0.169441 4 C py - Vector 30 Occ=0.000000D+00 E= 3.571725D-01 - MO Center= -6.6D-08, 2.0D-08, -1.6D+00, r^2= 4.3D+00 + Vector 30 Occ=0.000000D+00 E= 3.528651D-01 + MO Center= 3.1D-08, -1.0D-08, -1.6D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.409619 1 Mg px 11 -0.827724 1 Mg px - 3 -0.271444 1 Mg px 16 -0.183228 1 Mg dxz + 7 1.410498 1 Mg px 11 -0.833166 1 Mg px + 3 -0.271097 1 Mg px 16 -0.163968 1 Mg dxz - Vector 31 Occ=0.000000D+00 E= 4.005471D-01 - MO Center= 4.7D-08, -1.4D-08, -1.4D+00, r^2= 6.3D+00 + Vector 31 Occ=0.000000D+00 E= 3.953955D-01 + MO Center= -2.6D-08, -8.9D-09, -1.2D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.272249 1 Mg py 72 -0.809198 5 C py - 81 -0.782787 6 H s 83 0.782787 7 H s - 12 -0.762208 1 Mg py 18 -0.633030 1 Mg dyz - 57 0.425276 4 C py 25 0.262242 2 O s - 40 -0.262242 3 O s 4 -0.223708 1 Mg py + 8 1.246385 1 Mg py 72 -0.877261 5 C py + 81 -0.854496 6 H s 83 0.854496 7 H s + 12 -0.754717 1 Mg py 18 -0.637053 1 Mg dyz + 57 0.425761 4 C py 25 0.252174 2 O s + 40 -0.252174 3 O s 4 -0.218768 1 Mg py - Vector 32 Occ=0.000000D+00 E= 4.620585D-01 - MO Center= -5.7D-08, 6.9D-09, -1.4D+00, r^2= 4.3D+00 + Vector 32 Occ=0.000000D+00 E= 4.566548D-01 + MO Center= 4.5D-08, -4.2D-09, -1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.014363 1 Mg pz 55 0.903372 4 C s - 14 0.734290 1 Mg dxx 13 -0.714665 1 Mg pz - 70 -0.669799 5 C s 6 0.652437 1 Mg s - 10 -0.597350 1 Mg s 19 -0.428408 1 Mg dzz - 73 0.321618 5 C pz 25 -0.181910 2 O s + 9 1.009267 1 Mg pz 14 0.749187 1 Mg dxx + 55 0.750108 4 C s 13 -0.718996 1 Mg pz + 6 0.641983 1 Mg s 10 -0.593457 1 Mg s + 70 -0.581398 5 C s 19 -0.414689 1 Mg dzz + 73 0.225689 5 C pz 81 0.196497 6 H s - Vector 33 Occ=0.000000D+00 E= 4.965730D-01 - MO Center= -3.9D-09, -3.4D-09, 1.6D+00, r^2= 4.0D+00 + Vector 33 Occ=0.000000D+00 E= 4.994657D-01 + MO Center= 4.3D-09, -6.6D-09, 1.5D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 4.267316 4 C s 70 -2.920577 5 C s - 73 2.621765 5 C pz 58 1.653335 4 C pz - 25 -0.592454 2 O s 40 -0.592454 3 O s - 17 0.303759 1 Mg dyy 27 -0.304991 2 O py - 42 0.304991 3 O py 28 -0.267409 2 O pz + 55 4.220523 4 C s 70 -2.855134 5 C s + 73 2.578866 5 C pz 58 1.599453 4 C pz + 25 -0.608633 2 O s 40 -0.608633 3 O s + 17 0.359131 1 Mg dyy 27 -0.307838 2 O py + 42 0.307838 3 O py 9 0.279106 1 Mg pz - Vector 34 Occ=0.000000D+00 E= 5.276190D-01 - MO Center= -4.2D-08, -2.6D-08, -1.6D+00, r^2= 2.8D+00 + Vector 34 Occ=0.000000D+00 E= 5.225807D-01 + MO Center= 2.3D-08, 9.3D-09, -1.6D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.839566 1 Mg dxy 26 0.183607 2 O px - 41 -0.183607 3 O px + 15 1.840020 1 Mg dxy 26 0.184904 2 O px + 41 -0.184904 3 O px center of mass @@ -819,13 +820,13 @@ File balance: exchanges= 2 moved= 4 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Mg 12 10.51 2.00 2.00 5.98 0.18 0.19 0.02 0.05 0.09 + 1 Mg 12 10.54 2.00 2.00 5.98 0.19 0.20 0.02 0.05 0.09 2 O 8 8.97 2.00 0.86 2.88 1.07 2.14 0.02 3 O 8 8.97 2.00 0.86 2.88 1.07 2.14 0.02 - 4 C 6 5.10 2.00 0.68 1.81 0.25 0.25 0.12 - 5 C 6 6.74 2.00 0.62 2.07 0.63 1.37 0.06 - 6 H 1 0.85 0.52 0.33 - 7 H 1 0.85 0.52 0.33 + 4 C 6 5.07 2.00 0.68 1.80 0.24 0.23 0.12 + 5 C 6 6.73 2.00 0.62 2.07 0.62 1.37 0.06 + 6 H 1 0.86 0.52 0.34 + 7 H 1 0.86 0.52 0.34 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -836,17 +837,17 @@ File balance: exchanges= 2 moved= 4 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -5.348168 0.000000 0.000000 + 1 0 0 1 -5.297141 0.000000 0.000000 - 2 2 0 0 -22.488235 0.000000 0.000000 + 2 2 0 0 -22.507756 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000001 0.000000 0.000000 - 2 0 2 0 -29.315123 0.000000 77.702320 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.059284 0.000000 243.895748 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -29.331256 0.000000 77.702320 + 2 0 1 1 -0.000001 0.000000 0.000000 + 2 0 0 2 -8.267054 0.000000 243.895748 - Parallel integral file used 70 records with 0 large values + Parallel integral file used 71 records with 0 large values NWChem Gradients Module ----------------------- @@ -865,67 +866,67 @@ nuclear repulsion gradient 0.000000 -1.659115 -1.746625 weighted density gradient - 0.000000 0.000000 0.011782 - 0.000000 0.237475 0.129258 - 0.000000 -0.237475 0.129258 - 0.000000 0.000000 0.068387 - 0.000000 0.000000 -0.171728 - 0.000000 0.164309 -0.083478 - 0.000000 -0.164309 -0.083478 + 0.000000 0.000000 0.014276 + 0.000000 0.237794 0.127186 + 0.000000 -0.237794 0.127186 + 0.000000 0.000000 0.078834 + 0.000000 0.000000 -0.183526 + 0.000000 0.162192 -0.081978 + 0.000000 -0.162191 -0.081978 kinetic energy gradient - 0.000000 0.000000 -34.540159 - 0.000000 -32.450060 -1.615640 - 0.000000 32.450060 -1.615640 - 0.000000 0.000000 5.936350 - -0.000001 0.000000 23.633581 - 0.000000 -4.787158 4.100753 - 0.000000 4.787158 4.100753 + 0.000000 0.000000 -34.589291 + 0.000000 -32.470308 -1.573996 + 0.000000 32.470307 -1.573996 + 0.000000 0.000001 5.694556 + 0.000000 0.000000 23.857360 + 0.000000 -4.766856 4.092683 + 0.000000 4.766856 4.092683 2-electron gradient - 0.000000 0.000000 15.758946 - 0.000000 16.414648 1.117398 - 0.000000 -16.414647 1.117398 - 0.000000 0.000000 -0.002104 - 0.000001 0.000000 -13.430235 - 0.000000 2.979852 -2.280702 - 0.000000 -2.979852 -2.280702 + 0.000000 0.000000 15.806833 + 0.000000 16.433548 1.076660 + 0.000000 -16.433548 1.076660 + 0.000000 -0.000001 0.224824 + 0.000000 0.000000 -13.637879 + 0.000000 2.960471 -2.273549 + 0.000000 -2.960470 -2.273549 nuclear-cosmo charge gradient - 0.000000 0.000000 -0.540993 - 0.000000 0.229794 0.333337 - 0.000000 -0.229794 0.333337 - 0.000000 0.000000 0.084319 - 0.000000 0.000000 -0.205547 - 0.000000 0.001125 -0.002227 - 0.000000 -0.001125 -0.002227 + 0.000000 0.000000 -0.453149 + 0.000000 0.202282 0.254733 + 0.000000 -0.202282 0.254733 + 0.000000 0.000000 0.158498 + 0.000000 0.000000 -0.207998 + 0.000000 0.004422 -0.003409 + 0.000000 -0.004422 -0.003409 electron-cosmo charge gradient - 0.000000 0.000000 0.617996 - 0.000000 -0.223181 -0.383397 - 0.000000 0.223181 -0.383397 - 0.000000 0.000000 -0.093102 - 0.000000 0.000000 0.221953 - 0.000000 -0.016081 0.009974 - 0.000000 0.016081 0.009974 + 0.000000 0.000000 0.518487 + 0.000000 -0.198391 -0.296891 + 0.000000 0.198391 -0.296891 + 0.000000 0.000000 -0.164301 + 0.000000 0.000000 0.217441 + 0.000000 -0.018586 0.011078 + 0.000000 0.018586 0.011078 cosmo charge-cosmo charge gradient - 0.000000 0.000000 -0.021382 - 0.000000 -0.002200 0.010497 - 0.000000 0.002200 0.010497 - 0.000000 0.000000 0.001719 - 0.000000 0.000000 -0.001390 - 0.000000 -0.000032 0.000029 - 0.000000 0.000032 0.000029 + 0.000000 0.000000 -0.010184 + 0.000000 -0.001008 0.004920 + 0.000000 0.001008 0.004920 + 0.000000 0.000000 -0.007496 + 0.000000 0.000000 0.007800 + 0.000000 0.000037 0.000020 + 0.000000 -0.000037 0.000020 total RHF gradient - 0.000000 0.000000 0.052437 - 0.000000 -0.006743 -0.034400 - 0.000000 0.006743 -0.034400 - 0.000000 0.000000 0.032483 - 0.000000 0.000000 -0.011567 - 0.000000 0.001130 -0.002276 - 0.000000 -0.001130 -0.002276 + 0.000000 0.000000 0.053218 + 0.000000 -0.009299 -0.033242 + 0.000000 0.009299 -0.033242 + 0.000000 0.000000 0.021829 + 0.000000 0.000000 -0.005005 + 0.000000 0.000794 -0.001779 + 0.000000 -0.000794 -0.001779 @@ -933,23 +934,23 @@ total RHF gradient atom coordinates gradient x y z x y z - 1 mg 0.000000 0.000000 -2.966741 0.000000 0.000000 0.052437 - 2 o 0.000000 -2.114790 -0.224240 0.000000 -0.006743 -0.034400 - 3 o 0.000000 2.114790 -0.224240 0.000000 0.006743 -0.034400 - 4 c 0.000000 0.000000 1.218908 0.000000 0.000000 0.032483 - 5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.011567 - 6 h 0.000000 -1.752848 4.747782 0.000000 0.001130 -0.002276 - 7 h 0.000000 1.752848 4.747782 0.000000 -0.001130 -0.002276 + 1 mg 0.000000 0.000000 -2.966741 0.000000 0.000000 0.053218 + 2 o 0.000000 -2.114790 -0.224240 0.000000 -0.009299 -0.033242 + 3 o 0.000000 2.114790 -0.224240 0.000000 0.009299 -0.033242 + 4 c 0.000000 0.000000 1.218908 0.000000 0.000000 0.021829 + 5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.005005 + 6 h 0.000000 -1.752848 4.747782 0.000000 0.000794 -0.001779 + 7 h 0.000000 1.752848 4.747782 0.000000 -0.000794 -0.001779 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.15 | 2.97 | + | CPU | 0.15 | 3.05 | ---------------------------------------- - | WALL | 0.15 | 2.98 | + | WALL | 0.15 | 3.07 | ---------------------------------------- - Task times cpu: 7.1s wall: 7.9s + Task times cpu: 7.0s wall: 8.0s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -960,9 +961,9 @@ total RHF gradient ------------------------------ create destroy get put acc scatter gather read&inc -calls: 776 776 3.18e+04 2704 7764 0 0 0 -number of processes/call 1.18e+00 1.36e+00 1.09e+00 0.00e+00 0.00e+00 -bytes total: 3.44e+07 1.42e+07 8.22e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 776 776 3.06e+04 2702 7764 0 0 0 +number of processes/call 1.14e+00 1.36e+00 1.09e+00 0.00e+00 0.00e+00 +bytes total: 3.43e+07 1.42e+07 8.22e+06 0.00e+00 0.00e+00 0.00e+00 bytes remote: 1.33e+07 2.38e+06 4.50e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 294824 bytes MA_summarize_allocated_blocks: starting scan ... @@ -973,11 +974,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 18 31 + maximum number of blocks 21 31 current total bytes 0 0 - maximum total bytes 25717336 31327736 - maximum total K-bytes 25718 31328 - maximum total M-bytes 26 32 + maximum total bytes 25724120 32931440 + maximum total K-bytes 25725 32932 + maximum total M-bytes 26 33 NWChem Input Module @@ -1002,19 +1003,19 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, - R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 7.1s wall: 9.0s + Total times cpu: 7.0s wall: 9.1s diff --git a/QA/tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out b/QA/tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out index c0ca0823cc..58de8dfd3a 100644 --- a/QA/tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out +++ b/QA/tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out @@ -82,17 +82,17 @@ task scf gradient --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Aug 23 13:43:37 2012 + program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem + date = Tue Mar 19 13:49:25 2013 - compiled = Thu_Aug_23_13:38:11_2012 - source = /home/d3y133/nwchem-dev/nwchem-trunk - nwchem branch = Development - nwchem revision = 22762:22774M - ga revision = 10078M + compiled = Tue_Mar_19_13:27:07_2013 + source = /home/d3y133/nwchem-releases/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23849 + ga revision = 10277 input = cosmo_h2cco2mg_ecp.nw prefix = h2cco2mg_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.db + data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.db status = startup nproc = 4 time left = -1s @@ -113,8 +113,8 @@ task scf gradient Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir @@ -275,7 +275,7 @@ task scf gradient library name resolved from: environment - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -361,7 +361,7 @@ task scf gradient library name resolved from: environment - library file name is: + library file name is: **** WARNING Zero Coefficient **** on atom " mg" @@ -412,7 +412,7 @@ task scf gradient -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 2.000 1.638 @@ -438,17 +438,17 @@ task scf gradient number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 20, 76 ) 76 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 120 - molecular surface = 106.497 angstrom**2 - molecular volume = 62.650 angstrom**3 - G(cav/disp) = 1.392 kcal/mol + 1 ( 20, 60 ) 60 + 2 ( 16, 50 ) 50 + 3 ( 16, 50 ) 50 + 4 ( 8, 20 ) 20 + 5 ( 20, 48 ) 48 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 100 + molecular surface = 82.171 angstrom**2 + molecular volume = 47.685 angstrom**3 + G(cav/disp) = 1.271 kcal/mol ...... end of -cosmo- initialization ...... @@ -465,7 +465,7 @@ task scf gradient charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.movecs use symmetry = F symmetry adapt = F @@ -499,7 +499,7 @@ task scf gradient LUMO = -0.133298 - Starting SCF solution at 1.2s + Starting SCF solution at 1.3s @@ -513,9 +513,9 @@ task scf gradient COSMO gas phase - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h2cco2mg_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2mg_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 19 Max. records in file = 805 + Max. records in memory = 19 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -527,37 +527,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -109.0401915094 1.41D+00 3.81D-01 0.4 - 2 -109.1463436348 3.31D-01 9.20D-02 0.4 + 1 -109.0401915094 1.41D+00 3.81D-01 0.5 + 2 -109.1463436348 3.31D-01 9.20D-02 0.5 3 -109.1576020904 2.36D-02 7.87D-03 0.5 4 -109.1577439140 5.36D-04 1.17D-04 0.6 - 5 -109.1577439694 9.65D-06 3.47D-06 0.6 + 5 -109.1577439694 9.65D-06 3.47D-06 0.7 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -109.2812592702 2.98D-01 1.32D-01 0.7 - 2 -109.3025178891 1.28D-01 3.04D-02 0.9 - 3 -109.3040534453 8.94D-03 4.10D-03 1.0 - 4 -109.3040736037 2.08D-03 9.73D-04 1.2 - 5 -109.3040746775 5.22D-04 2.44D-04 1.4 - 6 -109.3040747235 1.31D-04 6.11D-05 1.5 - 7 -109.3040747749 3.33D-05 1.69D-05 1.6 + 1 -109.2762808350 2.80D-01 1.26D-01 0.7 + 2 -109.2952592403 1.22D-01 2.88D-02 0.9 + 3 -109.2966514023 8.17D-03 3.96D-03 1.0 + 4 -109.2966683553 1.83D-03 9.09D-04 1.2 + 5 -109.2966691786 4.46D-04 2.22D-04 1.3 + 6 -109.2966692316 1.09D-04 5.56D-05 1.4 + 7 -109.2966692026 2.67D-05 1.43D-05 1.6 COSMO solvation results ----------------------- gas phase energy = -109.1577439694 - sol phase energy = -109.3040747749 - (electrostatic) solvation energy = 0.1463308056 ( 91.82 kcal/mol) + sol phase energy = -109.2966692026 + (electrostatic) solvation energy = 0.1389252332 ( 87.18 kcal/mol) Final RHF results ------------------ - Total SCF energy = -109.304074774929 - One-electron energy = -344.407911357326 - Two-electron energy = 141.480890640060 + Total SCF energy = -109.296669202573 + One-electron energy = -344.187037153259 + Two-electron energy = 141.415746376836 Nuclear repulsion energy = 92.684226606071 Time for solution = 1.4s @@ -567,289 +567,289 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -11.3162 - 2 -11.1590 - 3 -1.3781 - 4 -1.2580 - 5 -0.9660 - 6 -0.7015 - 7 -0.6159 - 8 -0.6144 - 9 -0.5676 - 10 -0.5098 - 11 -0.4769 - 12 -0.4369 - 13 -0.4318 - 14 -0.2911 - 15 0.0526 - 16 0.0726 - 17 0.0768 - 18 0.1152 - 19 0.2149 - 20 0.2309 - 21 0.2393 - 22 0.2439 - 23 0.2498 - 24 0.2693 + 1 -11.3128 + 2 -11.1548 + 3 -1.3757 + 4 -1.2555 + 5 -0.9609 + 6 -0.6988 + 7 -0.6124 + 8 -0.6113 + 9 -0.5642 + 10 -0.5061 + 11 -0.4747 + 12 -0.4346 + 13 -0.4293 + 14 -0.2866 + 15 0.0500 + 16 0.0712 + 17 0.0752 + 18 0.1158 + 19 0.2133 + 20 0.2333 + 21 0.2409 + 22 0.2449 + 23 0.2511 + 24 0.2655 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 3 Occ=2.000000D+00 E=-1.378084D+00 - MO Center= 4.0D-10, -3.0D-08, 3.5D-02, r^2= 1.2D+00 + Vector 3 Occ=2.000000D+00 E=-1.375670D+00 + MO Center= -2.4D-10, 2.5D-08, 3.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.282222 2 O s 21 -0.282222 3 O s - 9 0.269272 2 O s 20 0.269272 3 O s - 32 -0.205984 4 C s + 10 -0.282242 2 O s 21 -0.282242 3 O s + 9 0.269617 2 O s 20 0.269617 3 O s + 32 -0.205563 4 C s - Vector 4 Occ=2.000000D+00 E=-1.257989D+00 - MO Center= 3.0D-10, 2.6D-08, -2.5D-02, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-1.255508D+00 + MO Center= 1.2D-10, -2.3D-08, -2.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.361421 2 O s 21 -0.361421 3 O s - 9 -0.310422 2 O s 20 0.310422 3 O s - 34 -0.182879 4 C py + 10 0.362471 2 O s 21 -0.362471 3 O s + 9 -0.310564 2 O s 20 0.310564 3 O s + 34 -0.182210 4 C py - Vector 5 Occ=2.000000D+00 E=-9.659726D-01 - MO Center= -7.7D-10, -2.6D-09, 1.4D+00, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-9.609332D-01 + MO Center= -3.8D-09, 3.0D-09, 1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.317900 5 C s 51 0.284872 5 C s - 35 0.226879 4 C pz 32 0.219758 4 C s - 46 -0.175033 5 C s + 47 0.318517 5 C s 51 0.284043 5 C s + 35 0.226068 4 C pz 32 0.221507 4 C s + 46 -0.174937 5 C s - Vector 6 Occ=2.000000D+00 E=-7.015016D-01 - MO Center= 2.8D-09, -2.3D-08, 8.2D-01, r^2= 3.1D+00 + Vector 6 Occ=2.000000D+00 E=-6.988425D-01 + MO Center= 3.9D-10, 1.5D-08, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.261045 4 C s 10 -0.236338 2 O s - 21 -0.236338 3 O s 50 -0.200273 5 C pz - 36 0.192238 4 C s 12 0.188818 2 O py - 23 -0.188818 3 O py + 32 0.260529 4 C s 10 -0.236785 2 O s + 21 -0.236785 3 O s 50 -0.196769 5 C pz + 12 0.190991 2 O py 23 -0.190991 3 O py + 36 0.184489 4 C s - Vector 7 Occ=2.000000D+00 E=-6.159228D-01 - MO Center= 4.3D-10, -1.1D-07, 6.1D-01, r^2= 2.7D+00 + Vector 7 Occ=2.000000D+00 E=-6.124421D-01 + MO Center= 9.0D-10, 1.8D-07, 5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.305736 4 C py 13 -0.261271 2 O pz - 24 0.261271 3 O pz 49 0.242045 5 C py - 16 -0.198499 2 O pz 27 0.198499 3 O pz + 34 0.308410 4 C py 13 -0.263912 2 O pz + 24 0.263912 3 O pz 49 0.237397 5 C py + 16 -0.201365 2 O pz 27 0.201365 3 O pz - Vector 8 Occ=2.000000D+00 E=-6.143810D-01 - MO Center= 4.8D-10, 9.9D-08, 8.9D-01, r^2= 2.7D+00 + Vector 8 Occ=2.000000D+00 E=-6.113347D-01 + MO Center= -1.4D-09, -1.6D-07, 9.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.302971 4 C pz 50 -0.273745 5 C pz - 12 -0.252194 2 O py 23 0.252194 3 O py - 15 -0.181633 2 O py 26 0.181633 3 O py - 51 -0.162219 5 C s + 35 0.301128 4 C pz 50 -0.274893 5 C pz + 12 -0.250581 2 O py 23 0.250581 3 O py + 15 -0.181189 2 O py 26 0.181189 3 O py + 51 -0.160460 5 C s - Vector 9 Occ=2.000000D+00 E=-5.675893D-01 - MO Center= 1.4D-08, -3.5D-08, 1.8D-01, r^2= 1.8D+00 + Vector 9 Occ=2.000000D+00 E=-5.641721D-01 + MO Center= 4.1D-09, 2.5D-08, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.326581 2 O px 22 0.326581 3 O px - 33 0.281320 4 C px 14 0.248244 2 O px - 25 0.248244 3 O px 37 0.155410 4 C px + 11 0.327987 2 O px 22 0.327987 3 O px + 33 0.279854 4 C px 14 0.249785 2 O px + 25 0.249785 3 O px 37 0.151158 4 C px - Vector 10 Occ=2.000000D+00 E=-5.097698D-01 - MO Center= 7.6D-10, 9.5D-09, 1.5D+00, r^2= 2.8D+00 + Vector 10 Occ=2.000000D+00 E=-5.061281D-01 + MO Center= 7.9D-10, -1.4D-08, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.346509 5 C py 61 -0.206997 6 H s - 63 0.206997 7 H s 34 -0.196500 4 C py - 53 0.176259 5 C py 62 -0.175026 6 H s - 64 0.175026 7 H s 13 0.168488 2 O pz - 24 -0.168488 3 O pz 12 0.153649 2 O py + 49 0.349460 5 C py 61 -0.209003 6 H s + 63 0.209003 7 H s 34 -0.191637 4 C py + 62 -0.181180 6 H s 64 0.181180 7 H s + 53 0.171339 5 C py 13 0.164129 2 O pz + 24 -0.164129 3 O pz 12 0.153235 2 O py - Vector 11 Occ=2.000000D+00 E=-4.769189D-01 - MO Center= 2.8D-09, -3.4D-08, 2.6D-01, r^2= 2.4D+00 + Vector 11 Occ=2.000000D+00 E=-4.746582D-01 + MO Center= -2.8D-09, 3.1D-08, 2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.353298 2 O pz 24 0.353298 3 O pz - 16 0.283136 2 O pz 27 0.283136 3 O pz - 50 0.240785 5 C pz 35 -0.238018 4 C pz - 1 -0.199110 1 Mg s + 13 0.351687 2 O pz 24 0.351687 3 O pz + 16 0.280564 2 O pz 27 0.280564 3 O pz + 50 0.241750 5 C pz 35 -0.239047 4 C pz + 1 -0.203476 1 Mg s - Vector 12 Occ=2.000000D+00 E=-4.369185D-01 - MO Center= 1.6D-08, 2.3D-08, -1.1D-01, r^2= 2.0D+00 + Vector 12 Occ=2.000000D+00 E=-4.345729D-01 + MO Center= -2.3D-08, -1.8D-08, -1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.424313 2 O px 22 -0.424313 3 O px - 14 0.363222 2 O px 25 -0.363222 3 O px + 11 0.424528 2 O px 22 -0.424528 3 O px + 14 0.363020 2 O px 25 -0.363020 3 O px - Vector 13 Occ=2.000000D+00 E=-4.318301D-01 - MO Center= -1.1D-08, 7.2D-08, 5.4D-03, r^2= 2.3D+00 + Vector 13 Occ=2.000000D+00 E=-4.293252D-01 + MO Center= 2.1D-08, -6.0D-08, 5.6D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.365600 2 O py 23 0.365600 3 O py - 15 0.316881 2 O py 26 0.316881 3 O py - 13 -0.232385 2 O pz 24 0.232385 3 O pz - 16 -0.208937 2 O pz 27 0.208937 3 O pz + 12 0.365424 2 O py 23 0.365424 3 O py + 15 0.317005 2 O py 26 0.317005 3 O py + 13 -0.232645 2 O pz 24 0.232645 3 O pz + 16 -0.208848 2 O pz 27 0.208848 3 O pz - Vector 14 Occ=2.000000D+00 E=-2.910551D-01 - MO Center= 9.7D-09, 8.4D-09, 1.3D+00, r^2= 2.1D+00 + Vector 14 Occ=2.000000D+00 E=-2.866201D-01 + MO Center= 1.1D-08, -5.6D-09, 1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.436305 5 C px 48 0.419708 5 C px - 33 0.231393 4 C px 14 -0.209782 2 O px - 25 -0.209782 3 O px 11 -0.207633 2 O px - 22 -0.207633 3 O px + 52 0.436589 5 C px 48 0.420368 5 C px + 33 0.234549 4 C px 14 -0.207452 2 O px + 25 -0.207452 3 O px 11 -0.205360 2 O px + 22 -0.205360 3 O px - Vector 15 Occ=0.000000D+00 E= 5.259746D-02 - MO Center= 1.4D-07, -1.4D-07, -3.2D+00, r^2= 6.3D+00 + Vector 15 Occ=0.000000D+00 E= 5.003898D-02 + MO Center= 2.1D-07, -1.2D-08, -3.2D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.920162 1 Mg s 8 -0.780639 1 Mg pz - 19 0.231468 2 O pz 30 0.231468 3 O pz - 1 0.196930 1 Mg s 51 -0.196275 5 C s - 39 0.162100 4 C pz + 2 0.918696 1 Mg s 8 -0.763284 1 Mg pz + 19 0.224305 2 O pz 30 0.224305 3 O pz + 1 0.203949 1 Mg s 51 -0.200232 5 C s + 39 0.167288 4 C pz - Vector 16 Occ=0.000000D+00 E= 7.264847D-02 - MO Center= -9.0D-08, -1.1D-08, -2.0D+00, r^2= 1.4D+01 + Vector 16 Occ=0.000000D+00 E= 7.123788D-02 + MO Center= -2.0D-07, 5.0D-09, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.249504 1 Mg px 17 -0.186585 2 O px - 28 -0.186585 3 O px + 6 1.244753 1 Mg px 17 -0.188974 2 O px + 28 -0.188974 3 O px - Vector 17 Occ=0.000000D+00 E= 7.678980D-02 - MO Center= 1.1D-08, 8.0D-08, -2.2D+00, r^2= 1.4D+01 + Vector 17 Occ=0.000000D+00 E= 7.519325D-02 + MO Center= 4.6D-09, 3.8D-08, -2.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.465719 1 Mg py 18 -0.374095 2 O py - 29 -0.374095 3 O py + 7 1.462046 1 Mg py 18 -0.379046 2 O py + 29 -0.379046 3 O py - Vector 18 Occ=0.000000D+00 E= 1.151779D-01 - MO Center= -7.8D-09, -2.5D-08, -6.3D-01, r^2= 1.2D+01 + Vector 18 Occ=0.000000D+00 E= 1.157670D-01 + MO Center= -2.3D-08, 3.4D-08, -7.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.096435 1 Mg pz 2 0.796063 1 Mg s - 51 -0.350559 5 C s 5 -0.248038 1 Mg pz - 36 -0.211731 4 C s 10 -0.192963 2 O s - 21 -0.192963 3 O s 1 0.165803 1 Mg s + 8 1.121544 1 Mg pz 2 0.749775 1 Mg s + 51 -0.338156 5 C s 5 -0.259862 1 Mg pz + 36 -0.201726 4 C s 10 -0.190864 2 O s + 21 -0.190864 3 O s 1 0.179043 1 Mg s - Vector 19 Occ=0.000000D+00 E= 2.148926D-01 - MO Center= 4.5D-08, -3.5D-07, -1.5D+00, r^2= 8.6D+00 + Vector 19 Occ=0.000000D+00 E= 2.133263D-01 + MO Center= 8.5D-08, 2.2D-07, -1.5D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.873897 1 Mg s 5 0.820386 1 Mg pz - 18 -0.579523 2 O py 29 0.579523 3 O py - 8 -0.576451 1 Mg pz 1 -0.482747 1 Mg s - 19 0.364219 2 O pz 30 0.364219 3 O pz + 2 0.903150 1 Mg s 5 0.811798 1 Mg pz + 18 -0.587794 2 O py 29 0.587794 3 O py + 8 -0.549542 1 Mg pz 1 -0.480411 1 Mg s + 19 0.364687 2 O pz 30 0.364687 3 O pz - Vector 20 Occ=0.000000D+00 E= 2.308904D-01 - MO Center= 1.5D-08, 3.8D-07, 4.6D-01, r^2= 9.7D+00 + Vector 20 Occ=0.000000D+00 E= 2.333319D-01 + MO Center= -8.4D-08, -2.7D-07, 4.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.933852 2 O py 29 0.933852 3 O py - 19 -0.781372 2 O pz 30 0.781372 3 O pz - 38 -0.372285 4 C py 7 -0.356841 1 Mg py - 53 -0.265490 5 C py 15 -0.261264 2 O py - 26 -0.261264 3 O py + 18 0.932416 2 O py 29 0.932416 3 O py + 19 -0.755352 2 O pz 30 0.755352 3 O pz + 38 -0.368049 4 C py 7 -0.318824 1 Mg py + 53 -0.268502 5 C py 15 -0.262128 2 O py + 26 -0.262128 3 O py - Vector 21 Occ=0.000000D+00 E= 2.393346D-01 - MO Center= 1.1D-08, -3.4D-07, 1.0D-01, r^2= 7.6D+00 + Vector 21 Occ=0.000000D+00 E= 2.408620D-01 + MO Center= -1.1D-07, 2.3D-07, -3.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.881274 4 C px 17 0.871398 2 O px - 28 0.871398 3 O px 6 -0.734128 1 Mg px - 52 0.420918 5 C px 33 -0.370055 4 C px + 17 -0.858221 2 O px 28 -0.858222 3 O px + 37 0.855142 4 C px 6 0.801774 1 Mg px + 52 -0.406391 5 C px 33 0.353682 4 C px - Vector 22 Occ=0.000000D+00 E= 2.439226D-01 - MO Center= -1.3D-08, -2.6D-07, -4.7D-01, r^2= 9.1D+00 + Vector 22 Occ=0.000000D+00 E= 2.449420D-01 + MO Center= 4.1D-08, 7.0D-08, -4.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.152099 4 C s 19 -0.925441 2 O pz - 30 -0.925441 3 O pz 2 -0.874224 1 Mg s - 18 -0.793569 2 O py 29 0.793569 3 O py - 51 0.671899 5 C s 39 -0.322392 4 C pz - 5 -0.316312 1 Mg pz 8 0.291588 1 Mg pz + 36 1.169336 4 C s 19 -0.929102 2 O pz + 30 -0.929102 3 O pz 2 -0.906828 1 Mg s + 18 -0.790616 2 O py 29 0.790616 3 O py + 51 0.671818 5 C s 5 -0.340088 1 Mg pz + 39 -0.332756 4 C pz 8 0.282680 1 Mg pz - Vector 23 Occ=0.000000D+00 E= 2.498476D-01 - MO Center= -1.2D-08, 2.4D-07, -1.2D-01, r^2= 8.5D+00 + Vector 23 Occ=0.000000D+00 E= 2.511439D-01 + MO Center= 1.1D-07, -1.1D-07, -1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.176391 2 O px 28 -1.176391 3 O px - 14 -0.302422 2 O px 25 0.302422 3 O px + 17 1.176563 2 O px 28 -1.176563 3 O px + 14 -0.302769 2 O px 25 0.302769 3 O px - Vector 24 Occ=0.000000D+00 E= 2.692776D-01 - MO Center= -4.8D-08, 5.0D-08, -1.2D+00, r^2= 6.1D+00 + Vector 24 Occ=0.000000D+00 E= 2.654993D-01 + MO Center= -9.1D-09, -8.5D-08, -1.3D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.517636 1 Mg px 17 -0.478096 2 O px - 28 -0.478096 3 O px 6 -0.467722 1 Mg px - 52 0.180571 5 C px + 3 1.529147 1 Mg px 6 -0.482680 1 Mg px + 17 -0.474320 2 O px 28 -0.474320 3 O px + 37 0.157985 4 C px - Vector 25 Occ=0.000000D+00 E= 2.710063D-01 - MO Center= -1.6D-08, 2.5D-07, -8.4D-01, r^2= 1.1D+01 + Vector 25 Occ=0.000000D+00 E= 2.691505D-01 + MO Center= -2.8D-08, -3.4D-08, -9.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.164252 1 Mg py 18 -1.069083 2 O py - 29 -1.069083 3 O py 19 -0.897190 2 O pz - 30 0.897190 3 O pz 53 -0.688565 5 C py - 62 -0.511391 6 H s 64 0.511391 7 H s - 10 -0.350240 2 O s 21 0.350240 3 O s + 7 1.191512 1 Mg py 18 -1.068648 2 O py + 29 -1.068648 3 O py 19 -0.846840 2 O pz + 30 0.846840 3 O pz 53 -0.651047 5 C py + 62 -0.476266 6 H s 64 0.476266 7 H s + 4 -0.374401 1 Mg py 10 -0.355304 2 O s - Vector 26 Occ=0.000000D+00 E= 2.857771D-01 - MO Center= -5.9D-09, 5.9D-08, 2.3D-01, r^2= 5.4D+00 + Vector 26 Occ=0.000000D+00 E= 2.882259D-01 + MO Center= 3.0D-08, -4.2D-08, 4.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.592290 1 Mg px 17 -0.575314 2 O px - 28 -0.575314 3 O px 52 0.538875 5 C px - 37 -0.418403 4 C px 14 0.398281 2 O px - 25 0.398281 3 O px 33 -0.321022 4 C px - 11 0.231528 2 O px 22 0.231528 3 O px + 17 0.599495 2 O px 28 0.599495 3 O px + 52 -0.575585 5 C px 6 -0.494991 1 Mg px + 37 0.444418 4 C px 14 -0.393960 2 O px + 25 -0.393960 3 O px 33 0.341359 4 C px + 48 -0.229937 5 C px 11 -0.227690 2 O px - Vector 27 Occ=0.000000D+00 E= 3.180211D-01 - MO Center= -3.0D-08, 2.5D-08, 8.3D-01, r^2= 8.2D+00 + Vector 27 Occ=0.000000D+00 E= 3.181339D-01 + MO Center= -2.5D-08, 6.7D-10, 6.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.195199 1 Mg pz 54 1.187456 5 C pz - 62 -1.169545 6 H s 64 -1.169545 7 H s - 39 0.972198 4 C pz 51 0.627554 5 C s - 2 0.563822 1 Mg s 36 0.313637 4 C s - 8 -0.211221 1 Mg pz 50 0.190003 5 C pz + 5 1.254126 1 Mg pz 54 1.160949 5 C pz + 62 -1.108671 6 H s 64 -1.108671 7 H s + 39 1.000411 4 C pz 51 0.557766 5 C s + 2 0.528926 1 Mg s 36 0.310223 4 C s + 8 -0.233981 1 Mg pz 16 0.199045 2 O pz - Vector 28 Occ=0.000000D+00 E= 3.488813D-01 - MO Center= -5.9D-10, 2.1D-08, -6.0D-01, r^2= 8.4D+00 + Vector 28 Occ=0.000000D+00 E= 3.460400D-01 + MO Center= -2.8D-10, -3.0D-08, -4.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.940344 1 Mg py 19 -1.044493 2 O pz - 30 1.044493 3 O pz 53 -0.799373 5 C py - 62 -0.673758 6 H s 64 0.673758 7 H s - 18 -0.519336 2 O py 29 -0.519336 3 O py - 7 -0.295528 1 Mg py 10 0.225158 2 O s + 4 1.937879 1 Mg py 19 -1.117011 2 O pz + 30 1.117011 3 O pz 53 -0.817841 5 C py + 62 -0.679187 6 H s 64 0.679187 7 H s + 18 -0.540448 2 O py 29 -0.540448 3 O py + 7 -0.257733 1 Mg py 10 0.203914 2 O s - Vector 29 Occ=0.000000D+00 E= 3.728988D-01 - MO Center= -1.2D-08, 3.1D-07, 5.6D-01, r^2= 9.0D+00 + Vector 29 Occ=0.000000D+00 E= 3.719424D-01 + MO Center= -1.0D-08, -1.9D-09, 7.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.710146 5 C s 5 -1.338200 1 Mg pz - 39 -1.265331 4 C pz 62 -1.203912 6 H s - 64 -1.203912 7 H s 36 -0.815054 4 C s - 19 0.534215 2 O pz 30 0.534216 3 O pz - 8 0.475574 1 Mg pz 1 -0.276797 1 Mg s + 51 2.700778 5 C s 5 -1.290963 1 Mg pz + 62 -1.262204 6 H s 64 -1.262204 7 H s + 39 -1.195552 4 C pz 36 -0.758547 4 C s + 19 0.534425 2 O pz 30 0.534425 3 O pz + 8 0.472944 1 Mg pz 1 -0.275274 1 Mg s - Vector 30 Occ=0.000000D+00 E= 3.764988D-01 - MO Center= -6.2D-11, -3.1D-07, 1.4D+00, r^2= 7.0D+00 + Vector 30 Occ=0.000000D+00 E= 3.795009D-01 + MO Center= 2.6D-09, -5.8D-09, 1.4D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.580062 6 H s 64 -1.580061 7 H s - 19 -1.348175 2 O pz 30 1.348175 3 O pz - 53 1.220591 5 C py 4 0.868981 1 Mg py - 18 -0.569912 2 O py 29 -0.569912 3 O py - 7 0.389960 1 Mg py 38 -0.221180 4 C py + 62 1.600195 6 H s 64 -1.600195 7 H s + 19 -1.350867 2 O pz 30 1.350867 3 O pz + 53 1.243870 5 C py 4 0.866229 1 Mg py + 18 -0.548929 2 O py 29 -0.548929 3 O py + 7 0.382176 1 Mg py 38 -0.253989 4 C py - Vector 31 Occ=0.000000D+00 E= 5.042610D-01 - MO Center= -2.0D-09, -1.8D-09, 1.4D+00, r^2= 3.9D+00 + Vector 31 Occ=0.000000D+00 E= 5.071314D-01 + MO Center= -9.5D-12, 1.9D-09, 1.5D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 4.209808 4 C s 54 2.535993 5 C pz - 51 -2.466096 5 C s 39 1.300137 4 C pz - 5 -0.519443 1 Mg pz 16 -0.463911 2 O pz - 27 -0.463911 3 O pz 62 -0.366567 6 H s - 64 -0.366567 7 H s 10 -0.287323 2 O s + 36 4.219980 4 C s 54 2.564344 5 C pz + 51 -2.504560 5 C s 39 1.347530 4 C pz + 5 -0.494023 1 Mg pz 16 -0.459597 2 O pz + 27 -0.459597 3 O pz 62 -0.367968 6 H s + 64 -0.367968 7 H s 10 -0.283236 2 O s center of mass @@ -867,13 +867,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Mg 2 0.33 0.21 0.00 0.14 -0.01 + 1 Mg 2 0.35 0.21 0.00 0.15 -0.01 2 O 6 6.90 0.83 1.02 2.75 2.17 0.13 3 O 6 6.90 0.83 1.02 2.75 2.17 0.13 - 4 C 6 5.51 2.00 0.68 1.85 0.33 0.48 0.18 - 5 C 6 6.67 2.00 0.62 2.07 0.60 1.32 0.06 - 6 H 1 0.84 0.52 0.32 - 7 H 1 0.84 0.52 0.32 + 4 C 6 5.50 2.00 0.68 1.85 0.32 0.47 0.18 + 5 C 6 6.65 2.00 0.62 2.07 0.60 1.31 0.06 + 6 H 1 0.85 0.52 0.32 + 7 H 1 0.85 0.52 0.32 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -884,17 +884,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -5.419703 0.000000 30.564370 + 1 0 0 1 -5.378828 0.000000 30.564370 - 2 2 0 0 -21.227630 0.000000 0.000000 + 2 2 0 0 -21.243703 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -29.833227 0.000000 59.812978 + 2 0 2 0 -29.862580 0.000000 59.812978 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.739137 0.000000 155.679086 + 2 0 0 2 -5.928424 0.000000 155.679086 - Parallel integral file used 26 records with 0 large values + Parallel integral file used 27 records with 0 large values NWChem Gradients Module ----------------------- @@ -913,67 +913,67 @@ nuclear repulsion gradient 0.000000 -1.598609 -1.470769 weighted density gradient - 0.000000 0.000000 0.040912 - 0.000000 0.314852 0.145444 - 0.000000 -0.314852 0.145444 - 0.000000 0.000000 0.006006 - 0.000000 0.000000 -0.167299 - 0.000000 0.166072 -0.085253 - 0.000000 -0.166072 -0.085253 + 0.000000 0.000000 0.040799 + 0.000000 0.315195 0.143566 + 0.000000 -0.315195 0.143566 + 0.000000 0.000000 0.019184 + 0.000000 0.000000 -0.179465 + 0.000000 0.163942 -0.083825 + 0.000000 -0.163942 -0.083825 kinetic energy gradient - 0.000000 0.000000 -2.790983 - 0.000000 -17.163461 -9.303678 - 0.000000 17.163461 -9.303678 - 0.000000 0.000000 -3.116597 - 0.000000 0.000000 17.704354 - 0.000000 -4.303637 3.405291 - 0.000000 4.303637 3.405291 + 0.000000 0.000000 -2.783829 + 0.000000 -17.178584 -9.281243 + 0.000000 17.178584 -9.281243 + 0.000000 0.000000 -3.322712 + 0.000000 0.000000 17.867767 + 0.000000 -4.287777 3.400630 + 0.000000 4.287777 3.400630 2-electron gradient - 0.000000 0.000000 0.152593 - 0.000000 8.718946 4.927557 - 0.000000 -8.718946 4.927557 - 0.000000 0.000000 3.597267 - 0.000000 0.000000 -9.887484 - 0.000000 2.554878 -1.858745 - 0.000000 -2.554878 -1.858745 + 0.000000 0.000000 0.147144 + 0.000000 8.732593 4.906480 + 0.000000 -8.732593 4.906480 + 0.000000 0.000000 3.784825 + 0.000000 0.000000 -10.034971 + 0.000000 2.539994 -1.854978 + 0.000000 -2.539994 -1.854978 nuclear-cosmo charge gradient - 0.000000 0.000000 -0.603270 - 0.000000 0.144062 0.303584 - 0.000000 -0.144062 0.303584 - 0.000000 0.000000 0.128819 - 0.000000 0.000000 -0.127642 - 0.000000 -0.000326 -0.002538 - 0.000000 0.000326 -0.002538 + 0.000000 0.000000 -0.512146 + 0.000000 0.143175 0.242212 + 0.000000 -0.143175 0.242212 + 0.000000 0.000000 0.157006 + 0.000000 0.000000 -0.124448 + 0.000000 0.002326 -0.002418 + 0.000000 -0.002326 -0.002418 electron-cosmo charge gradient - 0.000000 0.000000 0.690633 - 0.000000 -0.134056 -0.355570 - 0.000000 0.134056 -0.355570 - 0.000000 0.000000 -0.139250 - 0.000000 0.000000 0.139558 - 0.000000 -0.014568 0.010099 - 0.000000 0.014568 0.010099 + 0.000000 0.000000 0.587590 + 0.000000 -0.136133 -0.286671 + 0.000000 0.136133 -0.286671 + 0.000000 0.000000 -0.164081 + 0.000000 0.000000 0.129889 + 0.000000 -0.016510 0.009972 + 0.000000 0.016510 0.009972 cosmo charge-cosmo charge gradient - 0.000000 0.000000 -0.020974 - 0.000000 -0.002203 0.010490 - 0.000000 0.002203 0.010490 - 0.000000 0.000000 0.001597 - 0.000000 0.000000 -0.001698 - 0.000000 -0.000036 0.000048 - 0.000000 0.000036 0.000048 + 0.000000 0.000000 -0.009981 + 0.000000 -0.001190 0.004927 + 0.000000 0.001190 0.004927 + 0.000000 0.000000 -0.006772 + 0.000000 0.000000 0.006855 + 0.000000 0.000016 0.000023 + 0.000000 -0.000016 0.000023 total RHF gradient - 0.000000 0.000000 0.068404 - 0.000000 -0.007425 -0.029959 - 0.000000 0.007425 -0.029959 - 0.000000 0.000000 0.003253 - 0.000000 0.000000 -0.008006 - 0.000000 0.000991 -0.001866 - 0.000000 -0.000991 -0.001866 + 0.000000 0.000000 0.069071 + 0.000000 -0.010509 -0.028517 + 0.000000 0.010509 -0.028517 + 0.000000 0.000000 -0.007139 + 0.000000 0.000000 -0.002167 + 0.000000 0.000599 -0.001365 + 0.000000 -0.000599 -0.001365 @@ -981,23 +981,23 @@ total RHF gradient atom coordinates gradient x y z x y z - 1 mg 0.000000 0.000000 -2.966741 0.000000 0.000000 0.068404 - 2 o 0.000000 -2.114790 -0.224240 0.000000 -0.007425 -0.029959 - 3 o 0.000000 2.114790 -0.224240 0.000000 0.007425 -0.029959 - 4 c 0.000000 0.000000 1.218908 0.000000 0.000000 0.003253 - 5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.008006 - 6 h 0.000000 -1.752848 4.747782 0.000000 0.000991 -0.001866 - 7 h 0.000000 1.752848 4.747782 0.000000 -0.000991 -0.001866 + 1 mg 0.000000 0.000000 -2.966741 0.000000 0.000000 0.069071 + 2 o 0.000000 -2.114790 -0.224240 0.000000 -0.010509 -0.028517 + 3 o 0.000000 2.114790 -0.224240 0.000000 0.010509 -0.028517 + 4 c 0.000000 0.000000 1.218908 0.000000 0.000000 -0.007139 + 5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.002167 + 6 h 0.000000 -1.752848 4.747782 0.000000 0.000599 -0.001365 + 7 h 0.000000 1.752848 4.747782 0.000000 -0.000599 -0.001365 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.11 | 0.89 | + | CPU | 0.11 | 0.94 | ---------------------------------------- - | WALL | 0.11 | 0.92 | + | WALL | 0.11 | 0.96 | ---------------------------------------- - Task times cpu: 2.6s wall: 3.3s + Task times cpu: 2.6s wall: 3.4s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1008,10 +1008,10 @@ total RHF gradient ------------------------------ create destroy get put acc scatter gather read&inc -calls: 751 751 1.48e+04 2072 4235 0 0 0 -number of processes/call 1.24e+00 1.39e+00 1.14e+00 0.00e+00 0.00e+00 -bytes total: 1.76e+07 5.83e+06 4.66e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 8.91e+06 1.15e+06 2.34e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 729 729 1.37e+04 2044 4201 0 0 0 +number of processes/call 1.25e+00 1.40e+00 1.14e+00 0.00e+00 0.00e+00 +bytes total: 1.73e+07 5.74e+06 4.57e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 8.77e+06 1.13e+06 2.30e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 163384 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -1021,11 +1021,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 39 31 + maximum number of blocks 41 31 current total bytes 0 0 - maximum total bytes 10016976 31276632 - maximum total K-bytes 10017 31277 - maximum total M-bytes 11 32 + maximum total bytes 10023760 32875328 + maximum total K-bytes 10024 32876 + maximum total M-bytes 11 33 NWChem Input Module @@ -1050,19 +1050,19 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, - R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 2.7s wall: 4.4s + Total times cpu: 2.6s wall: 4.5s diff --git a/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out b/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out index 749b0e1197..809cf75b4b 100644 --- a/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out +++ b/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out @@ -75,19 +75,19 @@ task dft optimize --------------- hostname = arcen - program = ../../../bin/LINUX64/nwchem - date = Fri Aug 31 08:58:58 2012 + program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem + date = Tue Mar 19 13:49:46 2013 - compiled = Thu_Aug_30_10:19:47_2012 - source = /home/d3y133/nwchem-dev/nwchem-dev-2012-Aug-27 - nwchem branch = Development - nwchem revision = 22805 - ga revision = 10079 + compiled = Tue_Mar_19_13:27:07_2013 + source = /home/d3y133/nwchem-releases/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23849 + ga revision = 10277 input = cosmo_h2cco2na.nw prefix = h2cco2na_dat. - data base = ./h2cco2na_dat.db + data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -106,8 +106,8 @@ task dft optimize Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir @@ -277,6 +277,9 @@ task dft optimize + library name resolved from: environment + library file name is: + Summary of "ao basis" -> "" (spherical) @@ -510,7 +513,7 @@ task dft optimize -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 11.000 1.755 @@ -536,17 +539,17 @@ task dft optimize number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 8, 24 ) 24 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 104 + molecular surface = 92.898 angstrom**2 + molecular volume = 54.975 angstrom**3 + G(cav/disp) = 1.324 kcal/mol ...... end of -cosmo- initialization ...... @@ -668,87 +671,93 @@ task dft optimize 26 b1 27 a1 28 a1 29 b1 30 b2 31 b2 - Time after variat. SCF: 1.1 - Time prior to 1st pass: 1.1 + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 - Integral file = ./h2cco2na_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3626 + Max. records in memory = 14 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.210D+05 #integrals = 1.270D+06 #direct = 0.0% #cached =100.0% - Grid_pts file = ./h2cco2na_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19343 + Max. records in memory = 12 Max. recs in file = 11784 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 + Heap Space remaining (MW): 12.04 12037684 Stack Space remaining (MW): 13.11 13106339 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.0118293385 -5.62D+02 1.27D-02 3.38D-01 4.4 + d= 0,ls=0.0,diis 1 -390.0118293573 -5.62D+02 1.27D-02 3.38D-01 1.3 1.62D-02 3.42D-01 - d= 0,ls=0.0,diis 2 -389.2405791829 7.71D-01 9.26D-03 2.03D+00 5.7 + d= 0,ls=0.0,diis 2 -389.2405709969 7.71D-01 9.26D-03 2.03D+00 1.6 1.43D-02 1.70D+00 - d= 0,ls=0.0,diis 3 -390.1451004897 -9.05D-01 2.45D-03 5.12D-02 7.0 + d= 0,ls=0.0,diis 3 -390.1450919687 -9.05D-01 2.45D-03 5.12D-02 2.0 1.59D-03 3.47D-02 - d= 0,ls=0.0,diis 4 -390.1676862873 -2.26D-02 5.15D-04 5.18D-03 8.2 + d= 0,ls=0.0,diis 4 -390.1676782205 -2.26D-02 5.15D-04 5.18D-03 2.3 6.38D-04 6.04D-03 - d= 0,ls=0.0,diis 5 -390.1702933458 -2.61D-03 2.77D-04 2.62D-04 9.5 - 1.20D-04 7.72D-05 - d= 0,ls=0.0,diis 6 -390.1704483878 -1.55D-04 5.71D-05 1.27D-05 10.8 - 7.45D-05 1.78D-05 - d= 0,ls=0.0,diis 7 -390.1704599647 -1.16D-05 2.04D-05 2.34D-06 12.0 - 2.61D-05 3.83D-06 - d= 0,ls=0.0,diis 8 -390.1704620495 -2.08D-06 7.24D-06 4.24D-07 13.3 - 6.30D-06 2.80D-07 - d= 0,ls=0.0,diis 9 -390.1704622855 -2.36D-07 1.79D-06 6.93D-09 14.6 - 1.91D-06 7.98D-09 + d= 0,ls=0.0,diis 5 -390.1702931376 -2.61D-03 2.78D-04 2.62D-04 2.7 + 1.20D-04 7.73D-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -390.1704483448 -1.55D-04 5.72D-05 1.27D-05 3.1 + 7.45D-05 1.79D-05 + d= 0,ls=0.0,diis 7 -390.1704599485 -1.16D-05 2.87D-05 2.36D-06 3.5 + 3.33D-05 3.86D-06 + d= 0,ls=0.0,diis 8 -390.1704607922 -8.44D-07 1.69D-05 3.17D-06 3.8 + 1.40D-05 2.03D-06 + d= 0,ls=0.0,diis 9 -390.1704622180 -1.43D-06 4.16D-06 2.55D-08 4.2 + 6.32D-06 7.70D-08 + d= 0,ls=0.0,diis 10 -390.1704622927 -7.47D-08 8.95D-07 8.94D-09 4.6 + 8.45D-07 1.06D-08 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 + Heap Space remaining (MW): 12.04 12037684 Stack Space remaining (MW): 13.11 13106339 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2097465259 -3.93D-02 1.53D-03 2.17D-03 16.4 - 1.52D-03 2.12D-03 - d= 0,ls=0.0,diis 2 -390.2125647221 -2.82D-03 3.63D-04 9.06D-04 18.2 - 3.49D-04 8.89D-04 - d= 0,ls=0.0,diis 3 -390.2127809553 -2.16D-04 1.42D-04 3.81D-04 20.1 - 1.38D-04 3.74D-04 - d= 0,ls=0.0,diis 4 -390.2129129804 -1.32D-04 3.98D-05 2.82D-05 21.9 - 3.96D-05 2.75D-05 - d= 0,ls=0.0,diis 5 -390.2129250435 -1.21D-05 8.45D-06 7.93D-07 23.7 - 7.53D-06 6.73D-07 - d= 0,ls=0.0,diis 6 -390.2129254156 -3.72D-07 1.60D-06 1.77D-08 25.5 - 1.49D-06 1.60D-08 + d= 0,ls=0.0,diis 1 -390.2075417662 -3.71D-02 1.49D-03 2.27D-03 5.1 + 1.49D-03 2.22D-03 + d= 0,ls=0.0,diis 2 -390.2103931508 -2.85D-03 3.48D-04 7.06D-04 5.6 + 3.33D-04 6.83D-04 + d= 0,ls=0.0,diis 3 -390.2105716591 -1.79D-04 1.36D-04 3.03D-04 6.1 + 1.32D-04 2.96D-04 + d= 0,ls=0.0,diis 4 -390.2106724136 -1.01D-04 4.17D-05 3.48D-05 6.6 + 4.17D-05 3.47D-05 + d= 0,ls=0.0,diis 5 -390.2106864307 -1.40D-05 9.56D-06 1.00D-06 7.1 + 8.23D-06 8.12D-07 + d= 0,ls=0.0,diis 6 -390.2106868986 -4.68D-07 1.33D-06 1.40D-08 7.6 + 1.55D-06 1.52D-08 - Total DFT energy = -390.212925415601 - One electron energy = -884.031567589589 - Coulomb energy = 364.492445294303 - Exchange-Corr. energy = -43.352229316325 + Total DFT energy = -390.210686898613 + One electron energy = -883.853339378511 + Coulomb energy = 364.456114353024 + Exchange-Corr. energy = -43.350680442664 Nuclear repulsion energy = 172.297224224349 - Numeric. integr. density = 40.999996886998 + Numeric. integr. density = 40.999996899631 - Total iterative time = 24.4s + Total iterative time = 7.2s COSMO solvation results ----------------------- - gas phase energy = -390.1704622855 - sol phase energy = -390.2129254156 - (electrostatic) solvation energy = 0.0424631301 ( 26.65 kcal/mol) + gas phase energy = -390.1704622927 + sol phase energy = -390.2106868986 + (electrostatic) solvation energy = 0.0402246059 ( 25.24 kcal/mol) Occupations of the irreducible representations ---------------------------------------------- @@ -764,570 +773,572 @@ task dft optimize DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 6 Occ=1.000000D+00 E=-2.175794D+00 Symmetry=a1 - MO Center= -7.5D-18, 3.2D-18, -1.9D+00, r^2= 2.1D-01 + Vector 6 Occ=1.000000D+00 E=-2.173661D+00 Symmetry=a1 + MO Center= -4.3D-18, 3.1D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026496 1 Na s 1 -0.246097 1 Na s + 2 1.026494 1 Na s 1 -0.246097 1 Na s - Vector 7 Occ=1.000000D+00 E=-1.111353D+00 Symmetry=a1 - MO Center= -2.2D-16, -1.3D-15, -1.8D+00, r^2= 4.4D-01 + Vector 7 Occ=1.000000D+00 E=-1.109047D+00 Symmetry=a1 + MO Center= 1.6D-32, 3.3D-18, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.968141 1 Na pz + 5 0.969145 1 Na pz - Vector 8 Occ=1.000000D+00 E=-1.108498D+00 Symmetry=b1 - MO Center= 1.9D-16, 4.1D-17, -1.9D+00, r^2= 2.4D-01 + Vector 8 Occ=1.000000D+00 E=-1.106486D+00 Symmetry=b1 + MO Center= 1.3D-17, 3.2D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.995849 1 Na px + 3 0.995832 1 Na px - Vector 9 Occ=1.000000D+00 E=-1.107563D+00 Symmetry=b2 - MO Center= 9.4D-18, 4.6D-16, -1.9D+00, r^2= 2.5D-01 + Vector 9 Occ=1.000000D+00 E=-1.105323D+00 Symmetry=b2 + MO Center= -1.1D-17, 4.4D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.993429 1 Na py + 4 0.993515 1 Na py - Vector 10 Occ=1.000000D+00 E=-1.025781D+00 Symmetry=a1 - MO Center= 4.5D-17, 9.1D-16, 8.3D-02, r^2= 1.3D+00 + Vector 10 Occ=1.000000D+00 E=-1.022228D+00 Symmetry=a1 + MO Center= -3.9D-18, -1.1D-14, 8.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.276667 2 O s 34 0.276667 3 O s - 24 0.272081 2 O s 38 0.272081 3 O s - 48 0.252599 4 C s 5 -0.229175 1 Na pz + 20 0.276764 2 O s 34 0.276764 3 O s + 24 0.271604 2 O s 38 0.271604 3 O s + 48 0.253125 4 C s 5 -0.224975 1 Na pz - Vector 11 Occ=1.000000D+00 E=-9.370396D-01 Symmetry=b2 - MO Center= -4.8D-16, 2.7D-16, 1.3D-01, r^2= 1.4D+00 + Vector 11 Occ=1.000000D+00 E=-9.333004D-01 Symmetry=b2 + MO Center= -5.1D-31, 9.7D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.339044 2 O s 38 -0.339044 3 O s - 20 0.331241 2 O s 34 -0.331241 3 O s - 50 -0.253756 4 C py 19 -0.151889 2 O s - 33 0.151889 3 O s + 24 0.338697 2 O s 38 -0.338697 3 O s + 20 0.331210 2 O s 34 -0.331210 3 O s + 50 -0.254191 4 C py 19 -0.151832 2 O s + 33 0.151832 3 O s - Vector 12 Occ=1.000000D+00 E=-7.158662D-01 Symmetry=a1 - MO Center= 2.5D-16, -2.6D-16, 1.7D+00, r^2= 1.3D+00 + Vector 12 Occ=1.000000D+00 E=-7.150258D-01 Symmetry=a1 + MO Center= 3.5D-18, 3.1D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.375833 5 C s 66 0.371277 5 C s - 51 0.215405 4 C pz 61 -0.191095 5 C s + 62 0.376422 5 C s 66 0.372352 5 C s + 51 0.214338 4 C pz 61 -0.191449 5 C s - Vector 13 Occ=1.000000D+00 E=-5.119622D-01 Symmetry=a1 - MO Center= 1.1D-18, 6.6D-16, 1.2D+00, r^2= 2.8D+00 + Vector 13 Occ=1.000000D+00 E=-5.099683D-01 Symmetry=a1 + MO Center= -2.3D-17, 3.7D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.302828 5 C pz 48 -0.272138 4 C s - 52 -0.247229 4 C s 24 0.225923 2 O s - 38 0.225923 3 O s + 65 0.308526 5 C pz 48 -0.271005 4 C s + 52 -0.246441 4 C s 24 0.222894 2 O s + 38 0.222894 3 O s - Vector 14 Occ=1.000000D+00 E=-4.464368D-01 Symmetry=b2 - MO Center= -4.5D-16, 1.4D-14, 1.3D+00, r^2= 2.7D+00 + Vector 14 Occ=1.000000D+00 E=-4.450855D-01 Symmetry=b2 + MO Center= 3.4D-16, -3.9D-16, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.366361 5 C py 50 0.226493 4 C py - 75 -0.175465 6 H s 77 0.175465 7 H s - 23 -0.174542 2 O pz 37 0.174542 3 O pz - 24 0.167239 2 O s 38 -0.167239 3 O s - 68 0.167613 5 C py + 64 0.377245 5 C py 50 0.214610 4 C py + 75 -0.182338 6 H s 77 0.182338 7 H s + 68 0.170506 5 C py 23 -0.165534 2 O pz + 37 0.165534 3 O pz 24 0.162213 2 O s + 38 -0.162213 3 O s - Vector 15 Occ=1.000000D+00 E=-4.371651D-01 Symmetry=a1 - MO Center= -3.4D-16, -9.2D-15, 5.6D-01, r^2= 2.4D+00 + Vector 15 Occ=1.000000D+00 E=-4.342359D-01 Symmetry=a1 + MO Center= 2.4D-16, 5.7D-15, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.345801 4 C pz 22 -0.298752 2 O py - 36 0.298752 3 O py 65 -0.244048 5 C pz - 24 0.199240 2 O s 38 0.199240 3 O s - 26 -0.173718 2 O py 40 0.173718 3 O py + 51 0.344183 4 C pz 22 -0.301107 2 O py + 36 0.301107 3 O py 65 -0.239432 5 C pz + 24 0.202853 2 O s 38 0.202853 3 O s + 26 -0.174907 2 O py 40 0.174907 3 O py - Vector 16 Occ=1.000000D+00 E=-4.088417D-01 Symmetry=b1 - MO Center= 2.3D-16, -6.6D-15, 3.9D-01, r^2= 1.7D+00 + Vector 16 Occ=1.000000D+00 E=-4.056859D-01 Symmetry=b1 + MO Center= -3.2D-16, 3.7D-15, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365447 4 C px 21 0.304542 2 O px - 35 0.304542 3 O px 25 0.188259 2 O px - 39 0.188259 3 O px 53 0.186051 4 C px - 63 0.169237 5 C px + 49 0.365782 4 C px 21 0.303125 2 O px + 35 0.303125 3 O px 25 0.186752 2 O px + 39 0.186752 3 O px 53 0.186972 4 C px + 63 0.172555 5 C px - Vector 17 Occ=1.000000D+00 E=-3.897677D-01 Symmetry=b2 - MO Center= 6.9D-16, -2.0D-15, 8.8D-01, r^2= 3.1D+00 + Vector 17 Occ=1.000000D+00 E=-3.873677D-01 Symmetry=b2 + MO Center= -7.6D-16, -6.4D-15, 7.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.289163 4 C py 64 -0.285429 5 C py - 22 -0.249836 2 O py 36 -0.249836 3 O py - 23 -0.187198 2 O pz 37 0.187198 3 O pz - 75 0.162212 6 H s 77 -0.162212 7 H s - 76 0.151297 6 H s 78 -0.151297 7 H s + 50 0.298536 4 C py 64 -0.269505 5 C py + 22 -0.254663 2 O py 36 -0.254663 3 O py + 23 -0.194108 2 O pz 37 0.194108 3 O pz + 75 0.155301 6 H s 77 -0.155301 7 H s + 26 -0.151677 2 O py 40 -0.151677 3 O py - Vector 18 Occ=1.000000D+00 E=-2.682517D-01 Symmetry=a1 - MO Center= -5.6D-17, 1.8D-14, 2.2D-01, r^2= 2.3D+00 + Vector 18 Occ=1.000000D+00 E=-2.643096D-01 Symmetry=a1 + MO Center= -7.9D-17, 1.2D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.404370 2 O pz 37 0.404370 3 O pz - 27 0.283763 2 O pz 41 0.283763 3 O pz - 65 0.241550 5 C pz 66 -0.230712 5 C s - 6 -0.187155 1 Na s + 23 0.405372 2 O pz 37 0.405372 3 O pz + 27 0.283140 2 O pz 41 0.283140 3 O pz + 65 0.239969 5 C pz 66 -0.237653 5 C s + 6 -0.186475 1 Na s - Vector 19 Occ=1.000000D+00 E=-2.670507D-01 Symmetry=a2 - MO Center= -3.2D-17, 1.2D-14, -8.3D-03, r^2= 1.9D+00 + Vector 19 Occ=1.000000D+00 E=-2.629882D-01 Symmetry=a2 + MO Center= 4.2D-16, 6.0D-15, -7.9D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.456397 2 O px 35 -0.456397 3 O px - 25 0.355955 2 O px 39 -0.355955 3 O px + 21 0.456529 2 O px 35 -0.456529 3 O px + 25 0.355823 2 O px 39 -0.355823 3 O px - Vector 20 Occ=1.000000D+00 E=-2.473590D-01 Symmetry=b2 - MO Center= -9.7D-17, -2.3D-14, 8.1D-02, r^2= 2.1D+00 + Vector 20 Occ=1.000000D+00 E=-2.433840D-01 Symmetry=b2 + MO Center= -2.2D-16, -1.7D-14, 7.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.335139 2 O pz 37 0.335139 3 O pz - 22 0.321301 2 O py 36 0.321301 3 O py - 26 0.259998 2 O py 40 0.259998 3 O py - 27 -0.227659 2 O pz 41 0.227659 3 O pz + 23 -0.335988 2 O pz 37 0.335988 3 O pz + 22 0.320867 2 O py 36 0.320867 3 O py + 26 0.260130 2 O py 40 0.260130 3 O py + 27 -0.227249 2 O pz 41 0.227249 3 O pz + 54 0.150633 4 C py - Vector 21 Occ=1.000000D+00 E=-2.310300D-01 Symmetry=b1 - MO Center= -1.9D-16, -7.6D-15, 1.6D+00, r^2= 1.9D+00 + Vector 21 Occ=1.000000D+00 E=-2.300948D-01 Symmetry=b1 + MO Center= -1.3D-16, -1.1D-14, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.549742 5 C px 67 0.466147 5 C px - 21 -0.208095 2 O px 35 -0.208095 3 O px - 25 -0.156026 2 O px 39 -0.156026 3 O px + 63 0.549477 5 C px 67 0.467429 5 C px + 21 -0.208935 2 O px 35 -0.208935 3 O px + 25 -0.155644 2 O px 39 -0.155644 3 O px - Vector 22 Occ=0.000000D+00 E=-2.014063D-03 Symmetry=a1 - MO Center= -2.3D-16, 1.4D-15, -2.2D+00, r^2= 9.1D+00 + Vector 22 Occ=0.000000D+00 E=-1.413721D-03 Symmetry=a1 + MO Center= -3.2D-15, -7.9D-15, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.154117 1 Na s 66 -0.202144 5 C s - 2 -0.195447 1 Na s + 10 1.153389 1 Na s 66 -0.200877 5 C s + 2 -0.195015 1 Na s - Vector 23 Occ=0.000000D+00 E= 2.997130D-02 Symmetry=b1 - MO Center= -2.6D-16, 7.1D-16, -1.8D+00, r^2= 1.4D+01 + Vector 23 Occ=0.000000D+00 E= 3.034736D-02 Symmetry=b1 + MO Center= -5.6D-15, 9.8D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.018748 1 Na px 49 -0.164295 4 C px - 53 -0.164900 4 C px + 11 1.021632 1 Na px 53 -0.159634 4 C px + 49 -0.158514 4 C px - Vector 24 Occ=0.000000D+00 E= 3.098167D-02 Symmetry=b2 - MO Center= 7.7D-17, 9.1D-15, -2.0D+00, r^2= 1.5D+01 + Vector 24 Occ=0.000000D+00 E= 3.163810D-02 Symmetry=b2 + MO Center= -3.0D-16, 7.1D-15, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.092611 1 Na py + 12 1.095424 1 Na py - Vector 25 Occ=0.000000D+00 E= 3.630323D-02 Symmetry=a1 - MO Center= -1.4D-16, -9.3D-15, -1.5D+00, r^2= 1.6D+01 + Vector 25 Occ=0.000000D+00 E= 3.687906D-02 Symmetry=a1 + MO Center= 9.5D-15, -3.5D-17, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.228736 1 Na pz 10 0.475614 1 Na s - 6 -0.376033 1 Na s 9 -0.253582 1 Na pz - 66 -0.241680 5 C s 24 -0.173589 2 O s - 38 -0.173589 3 O s + 13 1.229377 1 Na pz 10 0.487149 1 Na s + 6 -0.377379 1 Na s 9 -0.256729 1 Na pz + 66 -0.248143 5 C s 24 -0.173260 2 O s + 38 -0.173260 3 O s - Vector 26 Occ=0.000000D+00 E= 7.978394D-02 Symmetry=b1 - MO Center= -1.4D-15, 1.2D-15, 5.2D-01, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 8.253062D-02 Symmetry=b1 + MO Center= 1.3D-15, 9.3D-16, 5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.632446 4 C px 49 0.573405 4 C px - 67 -0.361152 5 C px 25 -0.336596 2 O px - 39 -0.336596 3 O px 21 -0.296862 2 O px - 35 -0.296862 3 O px 11 0.269176 1 Na px - 63 -0.235228 5 C px 7 -0.155651 1 Na px + 53 0.634938 4 C px 49 0.574052 4 C px + 67 -0.360093 5 C px 25 -0.337570 2 O px + 39 -0.337570 3 O px 21 -0.297849 2 O px + 35 -0.297849 3 O px 11 0.261197 1 Na px + 63 -0.233125 5 C px 7 -0.158216 1 Na px - Vector 27 Occ=0.000000D+00 E= 1.358296D-01 Symmetry=a1 - MO Center= 1.9D-15, 4.3D-15, -2.9D+00, r^2= 9.3D+00 + Vector 27 Occ=0.000000D+00 E= 1.362966D-01 Symmetry=a1 + MO Center= -2.5D-15, 4.4D-15, -2.9D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.940859 1 Na s 10 -1.679623 1 Na s - 9 -0.496470 1 Na pz 13 0.394069 1 Na pz + 6 1.932796 1 Na s 10 -1.673271 1 Na s + 9 -0.507235 1 Na pz 13 0.399218 1 Na pz + 66 0.154332 5 C s - Vector 28 Occ=0.000000D+00 E= 1.550337D-01 Symmetry=a1 - MO Center= 6.9D-16, 1.2D-14, 2.3D+00, r^2= 4.7D+00 + Vector 28 Occ=0.000000D+00 E= 1.537809D-01 Symmetry=a1 + MO Center= 1.2D-16, -4.1D-16, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.784329 5 C s 76 -1.407427 6 H s - 78 -1.407427 7 H s 69 0.707151 5 C pz - 10 0.346734 1 Na s 13 0.247501 1 Na pz - 65 0.247994 5 C pz 62 0.174448 5 C s - 6 -0.157610 1 Na s + 66 1.781334 5 C s 76 -1.408748 6 H s + 78 -1.408748 7 H s 69 0.711892 5 C pz + 10 0.356266 1 Na s 13 0.252832 1 Na pz + 65 0.248955 5 C pz 62 0.173501 5 C s + 6 -0.167041 1 Na s - Vector 29 Occ=0.000000D+00 E= 1.704488D-01 Symmetry=b2 - MO Center= -5.4D-16, -1.2D-14, 9.2D-01, r^2= 9.3D+00 + Vector 29 Occ=0.000000D+00 E= 1.706591D-01 Symmetry=b2 + MO Center= 1.6D-16, 1.2D-15, 1.1D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.266949 6 H s 78 -1.266949 7 H s - 68 1.160719 5 C py 8 0.877798 1 Na py - 12 -0.483714 1 Na py 64 0.326877 5 C py - 54 -0.166288 4 C py + 76 1.307857 6 H s 78 -1.307857 7 H s + 68 1.198758 5 C py 8 0.833700 1 Na py + 12 -0.454875 1 Na py 64 0.338127 5 C py + 54 -0.181526 4 C py - Vector 30 Occ=0.000000D+00 E= 1.789762D-01 Symmetry=b1 - MO Center= -7.5D-16, -3.9D-17, -1.9D+00, r^2= 7.8D+00 + Vector 30 Occ=0.000000D+00 E= 1.796340D-01 Symmetry=b1 + MO Center= 4.0D-16, -1.8D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.387841 1 Na px 11 -0.859825 1 Na px - 3 -0.223173 1 Na px + 7 1.387648 1 Na px 11 -0.858936 1 Na px + 3 -0.223262 1 Na px - Vector 31 Occ=0.000000D+00 E= 2.048197D-01 Symmetry=b2 - MO Center= -2.6D-16, 2.5D-15, -4.0D-01, r^2= 1.1D+01 + Vector 31 Occ=0.000000D+00 E= 2.054529D-01 Symmetry=b2 + MO Center= -5.1D-16, 5.0D-15, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.176622 1 Na py 76 -1.049725 6 H s - 78 1.049725 7 H s 68 -0.927026 5 C py - 12 -0.697708 1 Na py 64 -0.277476 5 C py - 24 0.178836 2 O s 38 -0.178836 3 O s - 4 -0.171605 1 Na py 54 0.156611 4 C py + 8 1.205910 1 Na py 76 -1.002434 6 H s + 78 1.002434 7 H s 68 -0.883072 5 C py + 12 -0.711951 1 Na py 64 -0.265813 5 C py + 24 0.178728 2 O s 38 -0.178728 3 O s + 4 -0.176353 1 Na py - Vector 32 Occ=0.000000D+00 E= 2.351058D-01 Symmetry=a1 - MO Center= 1.8D-16, -4.3D-15, -6.9D-01, r^2= 8.2D+00 + Vector 32 Occ=0.000000D+00 E= 2.367571D-01 Symmetry=a1 + MO Center= -9.3D-16, -1.6D-14, -6.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.531695 1 Na pz 66 -1.397150 5 C s - 52 1.389434 4 C s 6 1.056141 1 Na s - 55 1.004404 4 C pz 69 0.998795 5 C pz - 13 -0.737522 1 Na pz 10 -0.594190 1 Na s - 24 -0.394242 2 O s 38 -0.394242 3 O s + 9 1.526388 1 Na pz 52 1.393950 4 C s + 66 -1.400855 5 C s 6 1.064324 1 Na s + 55 1.014177 4 C pz 69 1.010552 5 C pz + 13 -0.731646 1 Na pz 10 -0.597484 1 Na s + 24 -0.391247 2 O s 38 -0.391247 3 O s - Vector 33 Occ=0.000000D+00 E= 2.839088D-01 Symmetry=a1 - MO Center= 5.4D-17, 1.5D-15, 8.3D-01, r^2= 5.6D+00 + Vector 33 Occ=0.000000D+00 E= 2.851313D-01 Symmetry=a1 + MO Center= 8.5D-17, -8.2D-16, 8.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.838276 4 C s 69 1.878552 5 C pz - 66 -1.466354 5 C s 55 1.105255 4 C pz - 9 -0.770144 1 Na pz 6 -0.522416 1 Na s - 76 -0.365914 6 H s 78 -0.365914 7 H s - 27 -0.360364 2 O pz 41 -0.360364 3 O pz + 52 2.833584 4 C s 69 1.882227 5 C pz + 66 -1.474376 5 C s 55 1.112811 4 C pz + 9 -0.766469 1 Na pz 6 -0.522490 1 Na s + 76 -0.362660 6 H s 78 -0.362660 7 H s + 27 -0.359552 2 O pz 41 -0.359552 3 O pz - Vector 34 Occ=0.000000D+00 E= 3.698435D-01 Symmetry=a1 - MO Center= 3.1D-17, 5.7D-16, -2.8D-02, r^2= 3.5D+00 + Vector 34 Occ=0.000000D+00 E= 3.727094D-01 Symmetry=a1 + MO Center= -5.4D-17, -2.8D-14, -2.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.907016 4 C pz 52 -1.410381 4 C s - 66 -1.021379 5 C s 24 0.990138 2 O s - 38 0.990138 3 O s 69 0.990640 5 C pz - 26 0.759679 2 O py 40 -0.759679 3 O py - 51 0.442604 4 C pz 9 0.365193 1 Na pz + 55 1.902633 4 C pz 52 -1.425512 4 C s + 66 -1.015497 5 C s 24 0.994747 2 O s + 38 0.994747 3 O s 69 0.987591 5 C pz + 26 0.762507 2 O py 40 -0.762507 3 O py + 51 0.442264 4 C pz 9 0.362479 1 Na pz - Vector 35 Occ=0.000000D+00 E= 3.859804D-01 Symmetry=b2 - MO Center= -9.6D-17, -1.0D-14, 6.6D-01, r^2= 4.5D+00 + Vector 35 Occ=0.000000D+00 E= 3.882536D-01 Symmetry=b2 + MO Center= 5.0D-17, 4.2D-14, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.624234 4 C py 24 1.580312 2 O s - 38 -1.580312 3 O s 68 -1.015800 5 C py - 76 -0.787833 6 H s 78 0.787833 7 H s - 26 0.507425 2 O py 40 0.507425 3 O py - 27 0.467789 2 O pz 41 -0.467789 3 O pz + 54 2.625298 4 C py 24 1.580800 2 O s + 38 -1.580800 3 O s 68 -1.009487 5 C py + 76 -0.783792 6 H s 78 0.783792 7 H s + 26 0.506439 2 O py 40 0.506439 3 O py + 27 0.468520 2 O pz 41 -0.468520 3 O pz - Vector 36 Occ=0.000000D+00 E= 4.151990D-01 Symmetry=a2 - MO Center= 6.5D-16, 1.3D-15, -1.9D+00, r^2= 2.8D+00 + Vector 36 Occ=0.000000D+00 E= 4.174410D-01 Symmetry=a2 + MO Center= 2.3D-16, 5.4D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.000688 1 Na d -2 + 14 1.001185 1 Na d -2 - Vector 37 Occ=0.000000D+00 E= 4.225707D-01 Symmetry=b1 - MO Center= -1.7D-14, 4.0D-15, -1.7D+00, r^2= 3.1D+00 + Vector 37 Occ=0.000000D+00 E= 4.246496D-01 Symmetry=b1 + MO Center= -8.9D-15, 4.4D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.974805 1 Na d 1 49 0.231332 4 C px - 53 -0.230345 4 C px + 17 0.975764 1 Na d 1 49 0.230529 4 C px + 53 -0.229584 4 C px - Vector 38 Occ=0.000000D+00 E= 4.233260D-01 Symmetry=a1 - MO Center= 1.7D-14, -1.0D-14, -1.5D+00, r^2= 4.0D+00 + Vector 38 Occ=0.000000D+00 E= 4.253159D-01 Symmetry=a1 + MO Center= 9.8D-15, -1.3D-14, -1.5D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.931490 1 Na d 2 55 0.735377 4 C pz - 69 0.695878 5 C pz 66 -0.567407 5 C s - 24 0.318869 2 O s 38 0.318869 3 O s - 16 0.269639 1 Na d 0 51 0.240489 4 C pz - 26 0.220321 2 O py 40 -0.220321 3 O py + 18 0.934097 1 Na d 2 55 0.729767 4 C pz + 69 0.689964 5 C pz 66 -0.562141 5 C s + 24 0.319006 2 O s 38 0.319006 3 O s + 16 0.268668 1 Na d 0 51 0.232733 4 C pz + 26 0.216786 2 O py 40 -0.216786 3 O py - Vector 39 Occ=0.000000D+00 E= 5.408116D-01 Symmetry=b1 - MO Center= 1.1D-16, -5.0D-17, 1.8D+00, r^2= 2.5D+00 + Vector 39 Occ=0.000000D+00 E= 5.410840D-01 Symmetry=b1 + MO Center= 1.4D-16, -1.1D-17, 1.8D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.013200 5 C px 63 0.980239 5 C px - 49 0.363199 4 C px 53 -0.251929 4 C px - 11 0.154653 1 Na px + 67 -1.018351 5 C px 63 0.982484 5 C px + 49 0.358420 4 C px 53 -0.242559 4 C px + 11 0.154311 1 Na px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 6 Occ=1.000000D+00 E=-2.175789D+00 Symmetry=a1 - MO Center= 2.6D-17, 1.7D-18, -1.9D+00, r^2= 2.1D-01 + Vector 6 Occ=1.000000D+00 E=-2.173656D+00 Symmetry=a1 + MO Center= -2.6D-18, -2.4D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026497 1 Na s 1 -0.246097 1 Na s + 2 1.026495 1 Na s 1 -0.246097 1 Na s - Vector 7 Occ=1.000000D+00 E=-1.111202D+00 Symmetry=a1 - MO Center= -3.6D-16, -3.6D-16, -1.8D+00, r^2= 4.2D-01 + Vector 7 Occ=1.000000D+00 E=-1.108902D+00 Symmetry=a1 + MO Center= -1.1D-16, 1.4D-15, -1.8D+00, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.970016 1 Na pz + 5 0.970934 1 Na pz - Vector 8 Occ=1.000000D+00 E=-1.108453D+00 Symmetry=b1 - MO Center= 1.8D-16, -8.0D-18, -1.9D+00, r^2= 2.4D-01 + Vector 8 Occ=1.000000D+00 E=-1.106442D+00 Symmetry=b1 + MO Center= 3.3D-17, -2.1D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.995847 1 Na px + 3 0.995830 1 Na px - Vector 9 Occ=1.000000D+00 E=-1.107557D+00 Symmetry=b2 - MO Center= -2.7D-17, 2.8D-16, -1.9D+00, r^2= 2.5D-01 + Vector 9 Occ=1.000000D+00 E=-1.105317D+00 Symmetry=b2 + MO Center= 1.8D-18, -3.9D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.993525 1 Na py + 4 0.993608 1 Na py - Vector 10 Occ=1.000000D+00 E=-1.022215D+00 Symmetry=a1 - MO Center= -7.8D-17, 1.5D-15, 8.6D-02, r^2= 1.3D+00 + Vector 10 Occ=1.000000D+00 E=-1.018642D+00 Symmetry=a1 + MO Center= 6.5D-17, 6.4D-15, 9.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.275341 2 O s 34 0.275341 3 O s - 24 0.271689 2 O s 38 0.271689 3 O s - 48 0.255813 4 C s 5 -0.221276 1 Na pz + 20 0.275413 2 O s 34 0.275413 3 O s + 24 0.271166 2 O s 38 0.271166 3 O s + 48 0.256389 4 C s 5 -0.217296 1 Na pz - Vector 11 Occ=1.000000D+00 E=-9.323166D-01 Symmetry=b2 - MO Center= -9.0D-18, -1.5D-15, 1.3D-01, r^2= 1.4D+00 + Vector 11 Occ=1.000000D+00 E=-9.285536D-01 Symmetry=b2 + MO Center= -1.7D-16, -8.3D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337635 2 O s 38 -0.337635 3 O s - 20 0.329442 2 O s 34 -0.329442 3 O s - 50 -0.256594 4 C py 19 -0.151433 2 O s - 33 0.151433 3 O s + 24 0.337251 2 O s 38 -0.337251 3 O s + 20 0.329408 2 O s 34 -0.329408 3 O s + 50 -0.257057 4 C py 19 -0.151373 2 O s + 33 0.151373 3 O s - Vector 12 Occ=1.000000D+00 E=-6.835225D-01 Symmetry=a1 - MO Center= -1.5D-16, -1.5D-15, 1.6D+00, r^2= 1.4D+00 + Vector 12 Occ=1.000000D+00 E=-6.826045D-01 Symmetry=a1 + MO Center= -3.0D-17, 1.1D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.355073 5 C s 66 0.307153 5 C s - 51 0.231107 4 C pz 61 -0.181576 5 C s + 62 0.355822 5 C s 66 0.307905 5 C s + 51 0.230114 4 C pz 61 -0.182012 5 C s - Vector 13 Occ=1.000000D+00 E=-5.038140D-01 Symmetry=a1 - MO Center= -5.5D-17, 1.1D-15, 1.2D+00, r^2= 2.9D+00 + Vector 13 Occ=1.000000D+00 E=-5.018400D-01 Symmetry=a1 + MO Center= -7.6D-17, 5.0D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.281506 5 C pz 48 0.271939 4 C s - 52 0.237298 4 C s 24 -0.231578 2 O s - 38 -0.231578 3 O s 22 0.153592 2 O py - 36 -0.153592 3 O py + 65 -0.287640 5 C pz 48 0.271241 4 C s + 52 0.237119 4 C s 24 -0.228456 2 O s + 38 -0.228456 3 O s - Vector 14 Occ=1.000000D+00 E=-4.399094D-01 Symmetry=b2 - MO Center= 2.2D-16, 3.5D-14, 1.2D+00, r^2= 2.9D+00 + Vector 14 Occ=1.000000D+00 E=-4.382971D-01 Symmetry=b2 + MO Center= 9.7D-17, -4.8D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.338759 5 C py 50 0.242548 4 C py - 23 -0.185663 2 O pz 37 0.185663 3 O pz - 24 0.179578 2 O s 38 -0.179578 3 O s - 75 -0.173255 6 H s 77 0.173255 7 H s + 64 0.350907 5 C py 50 0.230401 4 C py + 75 -0.181284 6 H s 77 0.181284 7 H s + 23 -0.176543 2 O pz 37 0.176543 3 O pz + 24 0.174875 2 O s 38 -0.174875 3 O s - Vector 15 Occ=1.000000D+00 E=-4.330685D-01 Symmetry=a1 - MO Center= -4.3D-16, -3.0D-14, 6.2D-01, r^2= 2.5D+00 + Vector 15 Occ=1.000000D+00 E=-4.302442D-01 Symmetry=a1 + MO Center= 5.0D-16, 5.0D-14, 5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.351975 4 C pz 22 -0.292153 2 O py - 36 0.292153 3 O py 65 -0.245712 5 C pz - 24 0.192931 2 O s 38 0.192931 3 O s - 26 -0.171012 2 O py 40 0.171012 3 O py + 51 0.350742 4 C pz 22 -0.294973 2 O py + 36 0.294973 3 O py 65 -0.240982 5 C pz + 24 0.197028 2 O s 38 0.197028 3 O s + 26 -0.172417 2 O py 40 0.172417 3 O py - Vector 16 Occ=1.000000D+00 E=-3.946885D-01 Symmetry=b1 - MO Center= 3.9D-16, 5.9D-16, 2.8D-01, r^2= 1.6D+00 + Vector 16 Occ=1.000000D+00 E=-3.913948D-01 Symmetry=b1 + MO Center= -5.0D-16, 1.7D-15, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.381748 4 C px 21 0.311059 2 O px - 35 0.311059 3 O px 53 0.204234 4 C px - 25 0.195208 2 O px 39 0.195208 3 O px + 49 0.382770 4 C px 21 0.310049 2 O px + 35 0.310049 3 O px 53 0.205838 4 C px + 25 0.193853 2 O px 39 0.193853 3 O px - Vector 17 Occ=1.000000D+00 E=-3.856891D-01 Symmetry=b2 - MO Center= 2.0D-16, -4.6D-16, 1.0D+00, r^2= 3.2D+00 + Vector 17 Occ=1.000000D+00 E=-3.835560D-01 Symmetry=b2 + MO Center= -1.8D-16, -6.4D-15, 9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 -0.295309 5 C py 50 0.276346 4 C py - 22 -0.241695 2 O py 36 -0.241695 3 O py - 75 0.178450 6 H s 77 -0.178450 7 H s - 23 -0.175278 2 O pz 37 0.175278 3 O pz - 76 0.172882 6 H s 78 -0.172882 7 H s + 50 0.287047 4 C py 64 -0.279465 5 C py + 22 -0.247273 2 O py 36 -0.247273 3 O py + 23 -0.183294 2 O pz 37 0.183294 3 O pz + 75 0.171127 6 H s 77 -0.171127 7 H s + 76 0.169265 6 H s 78 -0.169265 7 H s - Vector 18 Occ=1.000000D+00 E=-2.627589D-01 Symmetry=a1 - MO Center= 2.1D-16, 1.9D-14, 2.1D-01, r^2= 2.3D+00 + Vector 18 Occ=1.000000D+00 E=-2.588239D-01 Symmetry=a1 + MO Center= -1.2D-16, 2.9D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403842 2 O pz 37 0.403842 3 O pz - 27 0.283546 2 O pz 41 0.283546 3 O pz - 65 0.237839 5 C pz 66 -0.220460 5 C s - 6 -0.192184 1 Na s 51 -0.150740 4 C pz + 23 0.404913 2 O pz 37 0.404913 3 O pz + 27 0.283000 2 O pz 41 0.283000 3 O pz + 65 0.236242 5 C pz 66 -0.226837 5 C s + 6 -0.191587 1 Na s - Vector 19 Occ=1.000000D+00 E=-2.512751D-01 Symmetry=a2 - MO Center= -1.8D-15, 5.1D-16, -7.9D-03, r^2= 1.9D+00 + Vector 19 Occ=1.000000D+00 E=-2.471299D-01 Symmetry=a2 + MO Center= -3.9D-16, -3.3D-15, -7.5D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.451405 2 O px 35 -0.451405 3 O px - 25 0.360949 2 O px 39 -0.360949 3 O px + 21 0.451526 2 O px 35 -0.451526 3 O px + 25 0.360829 2 O px 39 -0.360829 3 O px - Vector 20 Occ=1.000000D+00 E=-2.451249D-01 Symmetry=b2 - MO Center= 1.1D-15, -2.5D-14, 8.5D-02, r^2= 2.1D+00 + Vector 20 Occ=1.000000D+00 E=-2.411494D-01 Symmetry=b2 + MO Center= 3.9D-16, -3.1D-14, 8.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.334225 2 O pz 37 0.334225 3 O pz - 22 0.320793 2 O py 36 0.320793 3 O py - 26 0.260284 2 O py 40 0.260284 3 O py - 27 -0.227760 2 O pz 41 0.227760 3 O pz + 23 -0.335068 2 O pz 37 0.335068 3 O pz + 22 0.320393 2 O py 36 0.320393 3 O py + 26 0.260444 2 O py 40 0.260444 3 O py + 27 -0.227342 2 O pz 41 0.227342 3 O pz + 54 0.150441 4 C py - Vector 21 Occ=0.000000D+00 E=-9.021626D-02 Symmetry=b1 - MO Center= 6.9D-17, -2.4D-15, 1.5D+00, r^2= 2.1D+00 + Vector 21 Occ=0.000000D+00 E=-8.909165D-02 Symmetry=b1 + MO Center= -3.4D-17, -3.1D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.482379 5 C px 63 0.449812 5 C px - 21 -0.217156 2 O px 35 -0.217156 3 O px - 25 -0.185645 2 O px 39 -0.185645 3 O px - 49 0.169879 4 C px + 67 0.485778 5 C px 63 0.450989 5 C px + 21 -0.216810 2 O px 35 -0.216810 3 O px + 25 -0.184256 2 O px 39 -0.184256 3 O px + 49 0.164416 4 C px - Vector 22 Occ=0.000000D+00 E=-1.687304D-03 Symmetry=a1 - MO Center= -3.1D-15, 9.3D-15, -2.3D+00, r^2= 9.0D+00 + Vector 22 Occ=0.000000D+00 E=-1.092188D-03 Symmetry=a1 + MO Center= -1.2D-16, -1.3D-16, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.153637 1 Na s 2 -0.195055 1 Na s - 66 -0.191473 5 C s + 10 1.152788 1 Na s 2 -0.194598 1 Na s + 66 -0.190021 5 C s - Vector 23 Occ=0.000000D+00 E= 3.036696D-02 Symmetry=b1 - MO Center= 1.1D-15, 6.4D-16, -1.9D+00, r^2= 1.4D+01 + Vector 23 Occ=0.000000D+00 E= 3.069386D-02 Symmetry=b1 + MO Center= 6.7D-16, 4.3D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.030589 1 Na px + 11 1.031885 1 Na px - Vector 24 Occ=0.000000D+00 E= 3.105849D-02 Symmetry=b2 - MO Center= -1.1D-16, -1.0D-14, -2.0D+00, r^2= 1.5D+01 + Vector 24 Occ=0.000000D+00 E= 3.171602D-02 Symmetry=b2 + MO Center= -1.5D-16, 2.9D-15, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.092715 1 Na py + 12 1.095517 1 Na py - Vector 25 Occ=0.000000D+00 E= 3.704686D-02 Symmetry=a1 - MO Center= 2.0D-15, -2.3D-15, -1.5D+00, r^2= 1.6D+01 + Vector 25 Occ=0.000000D+00 E= 3.763835D-02 Symmetry=a1 + MO Center= -4.2D-16, -4.1D-15, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.232885 1 Na pz 10 0.490280 1 Na s - 6 -0.378097 1 Na s 9 -0.253344 1 Na pz - 66 -0.240367 5 C s 24 -0.176655 2 O s - 38 -0.176655 3 O s + 13 1.233668 1 Na pz 10 0.502039 1 Na s + 6 -0.379622 1 Na s 9 -0.256628 1 Na pz + 66 -0.246037 5 C s 24 -0.176328 2 O s + 38 -0.176328 3 O s - Vector 26 Occ=0.000000D+00 E= 1.036539D-01 Symmetry=b1 - MO Center= -1.4D-15, 8.9D-16, 7.6D-01, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 1.059546D-01 Symmetry=b1 + MO Center= -2.4D-16, 1.8D-15, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.621812 4 C px 49 0.557065 4 C px - 67 -0.491995 5 C px 25 -0.323763 2 O px - 39 -0.323763 3 O px 21 -0.274201 2 O px - 35 -0.274201 3 O px 63 -0.274682 5 C px - 11 0.225267 1 Na px + 53 0.623762 4 C px 49 0.557704 4 C px + 67 -0.489774 5 C px 25 -0.325084 2 O px + 39 -0.325084 3 O px 21 -0.275677 2 O px + 35 -0.275677 3 O px 63 -0.271778 5 C px + 11 0.223273 1 Na px - Vector 27 Occ=0.000000D+00 E= 1.359005D-01 Symmetry=a1 - MO Center= 8.9D-17, 8.7D-15, -2.9D+00, r^2= 9.2D+00 + Vector 27 Occ=0.000000D+00 E= 1.363669D-01 Symmetry=a1 + MO Center= -1.2D-15, 1.2D-14, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.938684 1 Na s 10 -1.681605 1 Na s - 9 -0.503552 1 Na pz 13 0.392969 1 Na pz + 6 1.931277 1 Na s 10 -1.676296 1 Na s + 9 -0.514186 1 Na pz 13 0.397254 1 Na pz - Vector 28 Occ=0.000000D+00 E= 1.661009D-01 Symmetry=a1 - MO Center= -2.7D-16, 3.0D-14, 2.3D+00, r^2= 4.7D+00 + Vector 28 Occ=0.000000D+00 E= 1.649009D-01 Symmetry=a1 + MO Center= 4.3D-16, -5.4D-14, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.677604 5 C s 76 -1.426178 6 H s - 78 -1.426178 7 H s 69 0.836104 5 C pz - 10 0.284021 1 Na s 65 0.263113 5 C pz - 9 0.213220 1 Na pz 13 0.200985 1 Na pz - 62 0.173406 5 C s 55 0.169048 4 C pz + 66 1.679721 5 C s 76 -1.428458 6 H s + 78 -1.428458 7 H s 69 0.838145 5 C pz + 10 0.290523 1 Na s 65 0.263687 5 C pz + 13 0.208824 1 Na pz 9 0.203146 1 Na pz + 62 0.172835 5 C s 55 0.170478 4 C pz - Vector 29 Occ=0.000000D+00 E= 1.731753D-01 Symmetry=b2 - MO Center= -4.8D-17, -2.6D-14, 6.0D-01, r^2= 9.9D+00 + Vector 29 Occ=0.000000D+00 E= 1.735837D-01 Symmetry=b2 + MO Center= -3.7D-16, 3.3D-14, 7.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.196349 6 H s 78 -1.196349 7 H s - 68 1.105981 5 C py 8 0.958522 1 Na py - 12 -0.532473 1 Na py 64 0.307011 5 C py - 54 -0.157735 4 C py + 76 1.241524 6 H s 78 -1.241524 7 H s + 68 1.148198 5 C py 8 0.915749 1 Na py + 12 -0.504273 1 Na py 64 0.319189 5 C py + 54 -0.173680 4 C py - Vector 30 Occ=0.000000D+00 E= 1.797714D-01 Symmetry=b1 - MO Center= 9.6D-16, 7.5D-16, -1.9D+00, r^2= 7.8D+00 + Vector 30 Occ=0.000000D+00 E= 1.804208D-01 Symmetry=b1 + MO Center= 1.4D-15, 6.4D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.388753 1 Na px 11 -0.860357 1 Na px - 3 -0.223115 1 Na px + 7 1.388496 1 Na px 11 -0.859383 1 Na px + 3 -0.223196 1 Na px - Vector 31 Occ=0.000000D+00 E= 2.069865D-01 Symmetry=b2 - MO Center= -3.2D-17, -7.4D-15, -9.1D-02, r^2= 1.1D+01 + Vector 31 Occ=0.000000D+00 E= 2.074552D-01 Symmetry=b2 + MO Center= -7.2D-16, 1.5D-14, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.141066 6 H s 78 1.141066 7 H s - 8 1.111824 1 Na py 68 -1.017030 5 C py - 12 -0.660926 1 Na py 64 -0.299042 5 C py - 24 0.171532 2 O s 38 -0.171532 3 O s - 54 0.167639 4 C py 4 -0.161682 1 Na py + 8 1.144814 1 Na py 76 -1.095676 6 H s + 78 1.095676 7 H s 68 -0.974609 5 C py + 12 -0.677567 1 Na py 64 -0.287923 5 C py + 24 0.172530 2 O s 38 -0.172530 3 O s + 4 -0.166957 1 Na py 54 0.159855 4 C py - Vector 32 Occ=0.000000D+00 E= 2.400866D-01 Symmetry=a1 - MO Center= -3.7D-16, -1.3D-14, -8.8D-01, r^2= 8.3D+00 + Vector 32 Occ=0.000000D+00 E= 2.417123D-01 Symmetry=a1 + MO Center= -1.0D-15, -1.3D-14, -8.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.578638 1 Na pz 66 -1.357050 5 C s - 52 1.148464 4 C s 6 1.110871 1 Na s - 55 0.867979 4 C pz 13 -0.782847 1 Na pz - 69 0.769389 5 C pz 10 -0.641873 1 Na s - 24 -0.388531 2 O s 38 -0.388531 3 O s + 9 1.574285 1 Na pz 66 -1.355250 5 C s + 52 1.152421 4 C s 6 1.118802 1 Na s + 55 0.877450 4 C pz 69 0.782432 5 C pz + 13 -0.776851 1 Na pz 10 -0.644493 1 Na s + 24 -0.385736 2 O s 38 -0.385736 3 O s - Vector 33 Occ=0.000000D+00 E= 2.903307D-01 Symmetry=a1 - MO Center= -5.9D-17, -1.6D-16, 1.1D+00, r^2= 5.0D+00 + Vector 33 Occ=0.000000D+00 E= 2.914924D-01 Symmetry=a1 + MO Center= 3.0D-16, 1.7D-16, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.034757 4 C s 69 1.942586 5 C pz - 66 -1.660216 5 C s 55 1.157572 4 C pz - 9 -0.636815 1 Na pz 6 -0.416567 1 Na s - 27 -0.359520 2 O pz 41 -0.359520 3 O pz - 76 -0.292309 6 H s 78 -0.292309 7 H s + 52 3.030087 4 C s 69 1.948573 5 C pz + 66 -1.668576 5 C s 55 1.167615 4 C pz + 9 -0.632529 1 Na pz 6 -0.415512 1 Na s + 27 -0.358650 2 O pz 41 -0.358650 3 O pz + 76 -0.290489 6 H s 78 -0.290489 7 H s - Vector 34 Occ=0.000000D+00 E= 3.707534D-01 Symmetry=a1 - MO Center= -2.8D-16, -5.0D-14, -6.9D-03, r^2= 3.6D+00 + Vector 34 Occ=0.000000D+00 E= 3.735884D-01 Symmetry=a1 + MO Center= -2.2D-16, -6.6D-14, -4.4D-04, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.946318 4 C pz 52 -1.322405 4 C s - 66 -1.080793 5 C s 69 1.038287 5 C pz - 24 0.979952 2 O s 38 0.979952 3 O s - 26 0.753634 2 O py 40 -0.753634 3 O py - 51 0.444390 4 C pz 9 0.365807 1 Na pz + 55 1.941236 4 C pz 52 -1.340382 4 C s + 66 -1.073051 5 C s 69 1.034128 5 C pz + 24 0.985037 2 O s 38 0.985037 3 O s + 26 0.756822 2 O py 40 -0.756822 3 O py + 51 0.444300 4 C pz 9 0.363383 1 Na pz - Vector 35 Occ=0.000000D+00 E= 3.870772D-01 Symmetry=b2 - MO Center= -9.2D-17, 6.1D-14, 6.6D-01, r^2= 4.6D+00 + Vector 35 Occ=0.000000D+00 E= 3.893269D-01 Symmetry=b2 + MO Center= -1.3D-17, 7.9D-14, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.635405 4 C py 24 1.587010 2 O s - 38 -1.587010 3 O s 68 -1.041798 5 C py - 76 -0.805238 6 H s 78 0.805238 7 H s - 26 0.508398 2 O py 40 0.508398 3 O py - 27 0.467838 2 O pz 41 -0.467838 3 O pz + 54 2.636619 4 C py 24 1.587554 2 O s + 38 -1.587554 3 O s 68 -1.035544 5 C py + 76 -0.801174 6 H s 78 0.801174 7 H s + 26 0.507427 2 O py 40 0.507427 3 O py + 27 0.468646 2 O pz 41 -0.468646 3 O pz - Vector 36 Occ=0.000000D+00 E= 4.155507D-01 Symmetry=a2 - MO Center= 5.4D-16, 3.3D-16, -1.9D+00, r^2= 2.8D+00 + Vector 36 Occ=0.000000D+00 E= 4.177877D-01 Symmetry=a2 + MO Center= 1.3D-15, 6.9D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.001342 1 Na d -2 + 14 1.001829 1 Na d -2 - Vector 37 Occ=0.000000D+00 E= 4.235088D-01 Symmetry=b1 - MO Center= 5.4D-14, 3.9D-15, -1.7D+00, r^2= 3.1D+00 + Vector 37 Occ=0.000000D+00 E= 4.255921D-01 Symmetry=b1 + MO Center= -4.1D-14, 3.9D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.974277 1 Na d 1 49 0.235143 4 C px - 53 -0.236295 4 C px + 17 0.975160 1 Na d 1 53 -0.235778 4 C px + 49 0.234485 4 C px - Vector 38 Occ=0.000000D+00 E= 4.236567D-01 Symmetry=a1 - MO Center= -5.3D-14, -1.0D-14, -1.5D+00, r^2= 4.1D+00 + Vector 38 Occ=0.000000D+00 E= 4.256340D-01 Symmetry=a1 + MO Center= 4.1D-14, -1.4D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.930774 1 Na d 2 55 0.761296 4 C pz - 69 0.706896 5 C pz 66 -0.589705 5 C s - 24 0.327935 2 O s 38 0.327935 3 O s - 16 0.267455 1 Na d 0 51 0.247573 4 C pz - 26 0.226910 2 O py 40 -0.226910 3 O py + 18 0.933524 1 Na d 2 55 0.754143 4 C pz + 69 0.699341 5 C pz 66 -0.582653 5 C s + 24 0.328071 2 O s 38 0.328071 3 O s + 16 0.266572 1 Na d 0 51 0.239835 4 C pz + 26 0.223319 2 O py 40 -0.223319 3 O py - Vector 39 Occ=0.000000D+00 E= 5.565282D-01 Symmetry=b2 - MO Center= -2.7D-16, -3.7D-14, -1.5D+00, r^2= 4.1D+00 + Vector 39 Occ=0.000000D+00 E= 5.595808D-01 Symmetry=b2 + MO Center= -9.0D-17, -3.8D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.255643 1 Na d -1 54 -0.927649 4 C py - 8 0.551805 1 Na py 27 -0.457913 2 O pz - 41 0.457913 3 O pz 23 -0.245950 2 O pz - 37 0.245950 3 O pz 76 0.222194 6 H s - 78 -0.222194 7 H s 68 0.186100 5 C py + 15 1.258898 1 Na d -1 54 -0.922890 4 C py + 8 0.560313 1 Na py 27 -0.459588 2 O pz + 41 0.459588 3 O pz 23 -0.243537 2 O pz + 37 0.243537 3 O pz 76 0.218063 6 H s + 78 -0.218063 7 H s 68 0.181431 5 C py alpha - beta orbital overlaps @@ -1346,17 +1357,17 @@ task dft optimize alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.984 1.000 0.996 0.997 1.000 + overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 0.999 1.000 1.000 1.000 1.000 0.965 1.000 + overlap 0.998 0.993 0.994 0.999 1.000 1.000 1.000 1.000 0.966 1.000 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.939 0.938 1.000 0.968 0.998 1.000 0.936 0.933 1.000 0.992 + overlap 0.937 0.937 1.000 0.969 0.998 1.000 0.883 0.881 1.000 0.992 alpha 51 52 53 54 55 56 57 58 59 60 @@ -1366,7 +1377,7 @@ task dft optimize alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.994 1.000 1.000 0.997 1.000 0.999 1.000 0.989 0.997 1.000 + overlap 0.993 1.000 1.000 0.997 1.000 0.999 1.000 0.989 0.997 1.000 alpha 71 72 73 74 75 76 77 78 @@ -1376,7 +1387,7 @@ task dft optimize -------------------------- Expectation value of S2: -------------------------- - = 0.7545 (Exact = 0.7500) + = 0.7546 (Exact = 0.7500) center of mass @@ -1398,14 +1409,14 @@ task dft optimize 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 -2.201020 -2.742543 0.541523 0.000000 + 1 0 0 1 -2.249766 -2.769004 0.519238 0.000000 - 2 2 0 0 -20.389534 -11.219767 -9.169767 0.000000 + 2 2 0 0 -20.401771 -11.225605 -9.176166 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 -26.412021 -53.434608 -52.256388 79.278974 + 2 0 2 0 -26.400863 -53.429609 -52.250229 79.278974 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.951770 -151.893183 -138.575014 284.516427 + 2 0 0 2 -6.136399 -152.000987 -138.651839 284.516427 Parallel integral file used 30 records with 0 large values @@ -1427,25 +1438,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.556692 0.000000 0.000000 0.021863 - 2 o 0.000000 -2.135724 -0.033939 0.000000 0.000192 -0.008943 - 3 o 0.000000 2.135724 -0.033939 0.000000 -0.000192 -0.008943 - 4 c 0.000000 0.000000 1.104449 0.000000 0.000000 -0.004057 - 5 c 0.000000 0.000000 3.873921 0.000000 0.000000 0.001879 - 6 h 0.000000 -1.774524 4.898210 0.000000 0.000914 -0.000899 - 7 h 0.000000 1.774524 4.898210 0.000000 -0.000914 -0.000899 + 1 na 0.000000 0.000000 -3.556692 0.000000 0.000000 0.014948 + 2 o 0.000000 -2.135724 -0.033939 0.000000 -0.000755 -0.005887 + 3 o 0.000000 2.135724 -0.033939 0.000000 0.000755 -0.005887 + 4 c 0.000000 0.000000 1.104449 0.000000 0.000000 -0.002059 + 5 c 0.000000 0.000000 3.873921 0.000000 0.000000 0.001264 + 6 h 0.000000 -1.774524 4.898210 0.000000 -0.000104 -0.001190 + 7 h 0.000000 1.774524 4.898210 0.000000 0.000104 -0.001190 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.59 | 9.32 | + | CPU | 0.11 | 2.41 | ---------------------------------------- - | WALL | 0.60 | 9.33 | + | WALL | 0.12 | 2.42 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -390.21292542 0.0D+00 0.00683 0.00211 0.00000 0.00000 38.6 +@ 0 -390.21068690 0.0D+00 0.00463 0.00146 0.00000 0.00000 13.3 @@ -1457,27 +1468,27 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.18000 -0.00668 - 2 Stretch 1 3 2.18000 -0.00668 - 3 Stretch 1 4 2.46657 -0.00683 - 4 Stretch 2 4 1.28070 0.00093 - 5 Stretch 3 4 1.28070 0.00093 - 6 Stretch 4 5 1.46554 0.00008 - 7 Stretch 5 6 1.08425 -0.00124 - 8 Stretch 5 7 1.08425 -0.00124 - 9 Bend 1 2 4 86.83160 -0.00137 - 10 Bend 1 3 4 86.83160 -0.00137 - 11 Bend 1 4 2 61.94140 -0.00070 - 12 Bend 1 4 3 61.94140 -0.00070 - 13 Bend 2 1 3 62.45400 0.00414 - 14 Bend 2 1 4 31.22700 0.00207 - 15 Bend 2 4 3 123.88280 -0.00140 - 16 Bend 2 4 5 118.05860 0.00070 - 17 Bend 3 1 4 31.22700 0.00207 - 18 Bend 3 4 5 118.05860 0.00070 - 19 Bend 4 5 6 119.99436 -0.00012 - 20 Bend 4 5 7 119.99436 -0.00012 - 21 Bend 6 5 7 120.01129 0.00023 + 1 Stretch 1 2 2.18000 -0.00440 + 2 Stretch 1 3 2.18000 -0.00440 + 3 Stretch 1 4 2.46657 -0.00463 + 4 Stretch 2 4 1.28070 0.00099 + 5 Stretch 3 4 1.28070 0.00099 + 6 Stretch 4 5 1.46554 -0.00112 + 7 Stretch 5 6 1.08425 -0.00050 + 8 Stretch 5 7 1.08425 -0.00050 + 9 Bend 1 2 4 86.83160 -0.00118 + 10 Bend 1 3 4 86.83160 -0.00118 + 11 Bend 1 4 2 61.94140 -0.00039 + 12 Bend 1 4 3 61.94140 -0.00039 + 13 Bend 2 1 3 62.45400 0.00313 + 14 Bend 2 1 4 31.22700 0.00157 + 15 Bend 2 4 3 123.88280 -0.00078 + 16 Bend 2 4 5 118.05860 0.00039 + 17 Bend 3 1 4 31.22700 0.00157 + 18 Bend 3 4 5 118.05860 0.00039 + 19 Bend 4 5 6 119.99436 -0.00039 + 20 Bend 4 5 7 119.99436 -0.00039 + 21 Bend 6 5 7 120.01129 0.00078 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -1513,7 +1524,7 @@ task dft optimize -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 11.000 1.755 @@ -1528,28 +1539,28 @@ task dft optimize -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.57577905 1.755 - 2 0.00000000 -2.12998312 -0.02925908 1.720 - 3 0.00000000 2.12998312 -0.02925908 1.720 - 4 0.00000000 0.00000000 1.10510735 2.000 - 5 0.00000000 0.00000000 3.87438694 2.000 - 6 0.00000000 -1.77639847 4.90251120 1.300 - 7 0.00000000 1.77639847 4.90251120 1.300 + 1 0.00000000 0.00000000 -3.57304596 1.755 + 2 0.00000000 -2.13018319 -0.03377637 1.720 + 3 0.00000000 2.13018319 -0.03377637 1.720 + 4 0.00000000 0.00000000 1.10262368 2.000 + 5 0.00000000 0.00000000 3.87477559 2.000 + 6 0.00000000 -1.77175613 4.90670947 1.300 + 7 0.00000000 1.77175613 4.90670947 1.300 number of segments per atom = 32 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 8, 24 ) 24 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 104 + molecular surface = 92.898 angstrom**2 + molecular volume = 54.975 angstrom**3 + G(cav/disp) = 1.324 kcal/mol ...... end of -cosmo- initialization ...... @@ -1661,81 +1672,87 @@ task dft optimize 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - Time after variat. SCF: 37.5 - Time prior to 1st pass: 37.5 + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 - Integral file = ./h2cco2na_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3624 + Max. records in memory = 14 Max. records in file = 2207 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.209D+05 #integrals = 1.270D+06 #direct = 0.0% #cached =100.0% + #quartets = 1.209D+05 #integrals = 1.269D+06 #direct = 0.0% #cached =100.0% - Grid_pts file = ./h2cco2na_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19333 + Max. records in memory = 12 Max. recs in file = 11774 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 + Heap Space remaining (MW): 12.04 12037244 Stack Space remaining (MW): 13.11 13106339 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1673940671 -5.62D+02 1.73D-03 2.40D-03 40.9 - 1.71D-03 2.31D-03 - d= 0,ls=0.0,diis 2 -390.1699201816 -2.53D-03 4.46D-04 1.17D-03 42.1 - 4.30D-04 1.13D-03 - d= 0,ls=0.0,diis 3 -390.1702999320 -3.80D-04 1.42D-04 2.95D-04 43.4 - 1.36D-04 2.89D-04 - d= 0,ls=0.0,diis 4 -390.1703932941 -9.34D-05 4.67D-05 4.51D-05 44.7 - 4.68D-05 4.50D-05 - d= 0,ls=0.0,diis 5 -390.1704108425 -1.75D-05 1.21D-05 1.43D-06 46.0 - 1.08D-05 1.19D-06 - d= 0,ls=0.0,diis 6 -390.1704115321 -6.90D-07 2.08D-06 1.30D-08 47.2 - 2.05D-06 1.57D-08 + d= 0,ls=0.0,diis 1 -390.1674257086 -5.62D+02 1.68D-03 2.53D-03 11.7 + 1.68D-03 2.46D-03 + d= 0,ls=0.0,diis 2 -390.1700023461 -2.58D-03 4.26D-04 9.82D-04 12.0 + 4.12D-04 9.38D-04 + d= 0,ls=0.0,diis 3 -390.1703497853 -3.47D-04 1.30D-04 2.06D-04 12.4 + 1.25D-04 2.00D-04 + d= 0,ls=0.0,diis 4 -390.1704149638 -6.52D-05 4.35D-05 4.09D-05 12.8 + 4.39D-05 4.16D-05 + d= 0,ls=0.0,diis 5 -390.1704300765 -1.51D-05 1.28D-05 1.76D-06 13.2 + 1.11D-05 1.43D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -390.1704309044 -8.28D-07 1.89D-06 1.08D-08 13.5 + 2.10D-06 1.69D-08 + d= 0,ls=0.0,diis 7 -390.1704309178 -1.34D-08 6.81D-07 1.32D-09 13.9 + 8.35D-07 2.19D-09 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 + Heap Space remaining (MW): 12.04 12037244 Stack Space remaining (MW): 13.11 13106339 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2103014177 -3.99D-02 1.55D-03 2.17D-03 49.1 - 1.53D-03 2.12D-03 - d= 0,ls=0.0,diis 2 -390.2131429871 -2.84D-03 3.63D-04 9.33D-04 50.9 - 3.50D-04 9.15D-04 - d= 0,ls=0.0,diis 3 -390.2133684682 -2.25D-04 1.42D-04 3.81D-04 52.9 - 1.37D-04 3.73D-04 - d= 0,ls=0.0,diis 4 -390.2135005856 -1.32D-04 3.96D-05 2.74D-05 54.9 - 3.93D-05 2.67D-05 - d= 0,ls=0.0,diis 5 -390.2135123683 -1.18D-05 8.44D-06 7.86D-07 56.8 - 7.49D-06 6.63D-07 - d= 0,ls=0.0,diis 6 -390.2135127172 -3.49D-07 1.54D-06 1.69D-08 58.8 - 1.49D-06 1.60D-08 + d= 0,ls=0.0,diis 1 -390.2077527295 -3.73D-02 1.50D-03 2.28D-03 14.4 + 1.49D-03 2.23D-03 + d= 0,ls=0.0,diis 2 -390.2106293739 -2.88D-03 3.48D-04 7.03D-04 14.9 + 3.33D-04 6.80D-04 + d= 0,ls=0.0,diis 3 -390.2108099955 -1.81D-04 1.35D-04 2.96D-04 15.4 + 1.31D-04 2.90D-04 + d= 0,ls=0.0,diis 4 -390.2109086556 -9.87D-05 4.16D-05 3.48D-05 15.9 + 4.15D-05 3.46D-05 + d= 0,ls=0.0,diis 5 -390.2109225854 -1.39D-05 9.60D-06 1.01D-06 16.4 + 8.25D-06 8.20D-07 + d= 0,ls=0.0,diis 6 -390.2109230582 -4.73D-07 1.31D-06 1.37D-08 17.0 + 1.56D-06 1.54D-08 - Total DFT energy = -390.213512717153 - One electron energy = -883.869260560466 - Coulomb energy = 364.405837345830 - Exchange-Corr. energy = -43.355109256212 - Nuclear repulsion energy = 172.203252452086 + Total DFT energy = -390.210923058234 + One electron energy = -883.716364490038 + Coulomb energy = 364.388775546152 + Exchange-Corr. energy = -43.353108334194 + Nuclear repulsion energy = 172.226045731758 - Numeric. integr. density = 40.999997645351 + Numeric. integr. density = 40.999997421237 - Total iterative time = 21.3s + Total iterative time = 6.3s COSMO solvation results ----------------------- - gas phase energy = -390.1704115321 - sol phase energy = -390.2135127172 - (electrostatic) solvation energy = 0.0431011851 ( 27.05 kcal/mol) + gas phase energy = -390.1704309178 + sol phase energy = -390.2109230582 + (electrostatic) solvation energy = 0.0404921404 ( 25.41 kcal/mol) Occupations of the irreducible representations ---------------------------------------------- @@ -1751,2514 +1768,571 @@ task dft optimize DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 6 Occ=1.000000D+00 E=-2.176649D+00 Symmetry=a1 - MO Center= 2.1D-17, 5.6D-18, -1.9D+00, r^2= 2.1D-01 + Vector 6 Occ=1.000000D+00 E=-2.174116D+00 Symmetry=a1 + MO Center= -6.6D-19, 2.9D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026528 1 Na s 1 -0.246100 1 Na s + 2 1.026517 1 Na s 1 -0.246099 1 Na s - Vector 7 Occ=1.000000D+00 E=-1.111998D+00 Symmetry=a1 - MO Center= -6.6D-17, 8.9D-16, -1.8D+00, r^2= 4.3D-01 + Vector 7 Occ=1.000000D+00 E=-1.109349D+00 Symmetry=a1 + MO Center= -7.8D-17, 2.1D-16, -1.8D+00, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.968938 1 Na pz + 5 0.969625 1 Na pz - Vector 8 Occ=1.000000D+00 E=-1.109349D+00 Symmetry=b1 - MO Center= 4.3D-17, 2.8D-17, -1.9D+00, r^2= 2.4D-01 + Vector 8 Occ=1.000000D+00 E=-1.106946D+00 Symmetry=b1 + MO Center= 7.0D-18, 1.3D-18, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.995871 1 Na px + 3 0.995846 1 Na px - Vector 9 Occ=1.000000D+00 E=-1.108416D+00 Symmetry=b2 - MO Center= -4.0D-17, -4.3D-18, -1.9D+00, r^2= 2.5D-01 + Vector 9 Occ=1.000000D+00 E=-1.105781D+00 Symmetry=b2 + MO Center= -4.3D-17, 3.2D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.993599 1 Na py + 4 0.993639 1 Na py - Vector 10 Occ=1.000000D+00 E=-1.027753D+00 Symmetry=a1 - MO Center= -1.1D-17, 1.8D-14, 8.6D-02, r^2= 1.3D+00 + Vector 10 Occ=1.000000D+00 E=-1.023561D+00 Symmetry=a1 + MO Center= 6.4D-17, 1.3D-14, 8.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.276665 2 O s 34 0.276665 3 O s - 24 0.271499 2 O s 38 0.271499 3 O s - 48 0.253286 4 C s 5 -0.226053 1 Na pz + 20 0.276736 2 O s 34 0.276736 3 O s + 24 0.271031 2 O s 38 0.271031 3 O s + 48 0.253649 4 C s 5 -0.223096 1 Na pz - Vector 11 Occ=1.000000D+00 E=-9.383171D-01 Symmetry=b2 - MO Center= 3.3D-16, -1.8D-14, 1.3D-01, r^2= 1.4D+00 + Vector 11 Occ=1.000000D+00 E=-9.339566D-01 Symmetry=b2 + MO Center= -1.7D-30, -1.3D-14, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337837 2 O s 38 -0.337837 3 O s - 20 0.331056 2 O s 34 -0.331056 3 O s - 50 -0.255530 4 C py 19 -0.151836 2 O s - 33 0.151836 3 O s + 24 0.337748 2 O s 38 -0.337748 3 O s + 20 0.331047 2 O s 34 -0.331047 3 O s + 50 -0.255679 4 C py 19 -0.151790 2 O s + 33 0.151790 3 O s - Vector 12 Occ=1.000000D+00 E=-7.153743D-01 Symmetry=a1 - MO Center= -1.7D-16, -1.6D-15, 1.7D+00, r^2= 1.3D+00 + Vector 12 Occ=1.000000D+00 E=-7.142902D-01 Symmetry=a1 + MO Center= 4.6D-18, -2.0D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.375616 5 C s 66 0.371767 5 C s - 51 0.216179 4 C pz 61 -0.191025 5 C s + 62 0.376541 5 C s 66 0.372799 5 C s + 51 0.214273 4 C pz 61 -0.191515 5 C s - Vector 13 Occ=1.000000D+00 E=-5.116679D-01 Symmetry=a1 - MO Center= -1.8D-16, 2.0D-15, 1.2D+00, r^2= 2.8D+00 + Vector 13 Occ=1.000000D+00 E=-5.097472D-01 Symmetry=a1 + MO Center= -3.6D-17, 4.2D-16, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.302315 5 C pz 48 -0.271376 4 C s - 52 -0.245273 4 C s 24 0.225938 2 O s - 38 0.225938 3 O s + 65 0.309224 5 C pz 48 -0.270269 4 C s + 52 -0.245037 4 C s 24 0.222353 2 O s + 38 0.222353 3 O s - Vector 14 Occ=1.000000D+00 E=-4.461426D-01 Symmetry=b2 - MO Center= 3.7D-16, 3.8D-15, 1.3D+00, r^2= 2.8D+00 + Vector 14 Occ=1.000000D+00 E=-4.442366D-01 Symmetry=b2 + MO Center= -1.5D-16, -1.1D-14, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.361929 5 C py 50 0.229921 4 C py - 23 -0.177563 2 O pz 37 0.177563 3 O pz - 75 -0.173058 6 H s 77 0.173058 7 H s - 24 0.169278 2 O s 38 -0.169278 3 O s - 68 0.166924 5 C py + 64 0.374449 5 C py 50 0.217090 4 C py + 75 -0.180789 6 H s 77 0.180789 7 H s + 68 0.170111 5 C py 23 -0.167692 2 O pz + 37 0.167692 3 O pz 24 0.163821 2 O s + 38 -0.163821 3 O s - Vector 15 Occ=1.000000D+00 E=-4.376917D-01 Symmetry=a1 - MO Center= -1.1D-18, -4.7D-15, 5.6D-01, r^2= 2.4D+00 + Vector 15 Occ=1.000000D+00 E=-4.345180D-01 Symmetry=a1 + MO Center= -4.6D-16, 1.5D-14, 5.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.345117 4 C pz 22 -0.299095 2 O py - 36 0.299095 3 O py 65 -0.243298 5 C pz - 24 0.199720 2 O s 38 0.199720 3 O s - 26 -0.173777 2 O py 40 0.173777 3 O py + 51 0.343204 4 C pz 22 -0.301992 2 O py + 36 0.301992 3 O py 65 -0.237520 5 C pz + 24 0.204105 2 O s 38 0.204105 3 O s + 26 -0.175262 2 O py 40 0.175262 3 O py - Vector 16 Occ=1.000000D+00 E=-4.098323D-01 Symmetry=b1 - MO Center= 2.7D-17, -1.8D-15, 3.9D-01, r^2= 1.7D+00 + Vector 16 Occ=1.000000D+00 E=-4.061927D-01 Symmetry=b1 + MO Center= 4.2D-16, 5.2D-15, 4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365840 4 C px 21 0.304924 2 O px - 35 0.304924 3 O px 25 0.188261 2 O px - 39 0.188261 3 O px 53 0.185457 4 C px - 63 0.168073 5 C px + 49 0.366119 4 C px 21 0.303495 2 O px + 35 0.303495 3 O px 25 0.186782 2 O px + 39 0.186782 3 O px 53 0.186651 4 C px + 63 0.171223 5 C px - Vector 17 Occ=1.000000D+00 E=-3.900625D-01 Symmetry=b2 - MO Center= 2.1D-16, 2.9D-16, 9.1D-01, r^2= 3.1D+00 + Vector 17 Occ=1.000000D+00 E=-3.872930D-01 Symmetry=b2 + MO Center= 1.1D-16, -5.0D-16, 8.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 -0.290123 5 C py 50 0.285813 4 C py - 22 -0.248263 2 O py 36 -0.248263 3 O py - 23 -0.184445 2 O pz 37 0.184445 3 O pz - 75 0.164479 6 H s 77 -0.164479 7 H s - 76 0.152983 6 H s 78 -0.152983 7 H s + 50 0.296444 4 C py 64 -0.272885 5 C py + 22 -0.253438 2 O py 36 -0.253438 3 O py + 23 -0.192574 2 O pz 37 0.192574 3 O pz + 75 0.156890 6 H s 77 -0.156890 7 H s + 26 -0.150839 2 O py 40 -0.150839 3 O py - Vector 18 Occ=1.000000D+00 E=-2.684686D-01 Symmetry=a1 - MO Center= -8.5D-17, 1.9D-14, 2.2D-01, r^2= 2.3D+00 + Vector 18 Occ=1.000000D+00 E=-2.641861D-01 Symmetry=a1 + MO Center= 1.1D-16, 1.6D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403653 2 O pz 37 0.403653 3 O pz - 27 0.283398 2 O pz 41 0.283398 3 O pz - 65 0.242927 5 C pz 66 -0.229829 5 C s - 6 -0.187100 1 Na s + 23 0.404854 2 O pz 37 0.404854 3 O pz + 27 0.282663 2 O pz 41 0.282663 3 O pz + 65 0.241035 5 C pz 66 -0.238004 5 C s + 6 -0.186245 1 Na s - Vector 19 Occ=1.000000D+00 E=-2.672087D-01 Symmetry=a2 - MO Center= -1.2D-15, 7.1D-15, -5.7D-03, r^2= 1.8D+00 + Vector 19 Occ=1.000000D+00 E=-2.627522D-01 Symmetry=a2 + MO Center= -4.6D-17, 2.8D-16, -7.6D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.456489 2 O px 35 -0.456489 3 O px - 25 0.356004 2 O px 39 -0.356004 3 O px + 21 0.456583 2 O px 35 -0.456583 3 O px + 25 0.355911 2 O px 39 -0.355911 3 O px - Vector 20 Occ=1.000000D+00 E=-2.472626D-01 Symmetry=b2 - MO Center= 6.1D-17, -2.1D-14, 8.5D-02, r^2= 2.1D+00 + Vector 20 Occ=1.000000D+00 E=-2.429296D-01 Symmetry=b2 + MO Center= -2.6D-16, -2.1D-14, 8.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.335130 2 O pz 37 0.335130 3 O pz - 22 0.321459 2 O py 36 0.321459 3 O py - 26 0.259724 2 O py 40 0.259724 3 O py - 27 -0.227851 2 O pz 41 0.227851 3 O pz + 23 -0.335762 2 O pz 37 0.335762 3 O pz + 22 0.321298 2 O py 36 0.321298 3 O py + 26 0.260240 2 O py 40 0.260240 3 O py + 27 -0.227189 2 O pz 41 0.227189 3 O pz + 54 0.150623 4 C py - Vector 21 Occ=1.000000D+00 E=-2.308076D-01 Symmetry=b1 - MO Center= 6.4D-17, -7.1D-15, 1.6D+00, r^2= 1.9D+00 + Vector 21 Occ=1.000000D+00 E=-2.297894D-01 Symmetry=b1 + MO Center= -2.3D-17, -7.1D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.550404 5 C px 67 0.466963 5 C px - 21 -0.207070 2 O px 35 -0.207070 3 O px - 25 -0.155380 2 O px 39 -0.155380 3 O px + 63 0.550227 5 C px 67 0.468442 5 C px + 21 -0.207607 2 O px 35 -0.207607 3 O px + 25 -0.154707 2 O px 39 -0.154707 3 O px - Vector 22 Occ=0.000000D+00 E=-2.155094D-03 Symmetry=a1 - MO Center= -1.8D-15, 4.3D-15, -2.2D+00, r^2= 9.1D+00 + Vector 22 Occ=0.000000D+00 E=-1.447447D-03 Symmetry=a1 + MO Center= 2.6D-15, 9.6D-15, -2.3D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.151310 1 Na s 66 -0.201552 5 C s - 2 -0.195787 1 Na s + 10 1.151512 1 Na s 66 -0.199933 5 C s + 2 -0.195230 1 Na s - Vector 23 Occ=0.000000D+00 E= 2.994723D-02 Symmetry=b1 - MO Center= -5.0D-15, 8.3D-16, -1.9D+00, r^2= 1.4D+01 + Vector 23 Occ=0.000000D+00 E= 3.035309D-02 Symmetry=b1 + MO Center= -3.0D-15, -8.8D-18, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.019065 1 Na px 49 -0.161551 4 C px - 53 -0.161946 4 C px + 11 1.021930 1 Na px 53 -0.157340 4 C px + 49 -0.156431 4 C px - Vector 24 Occ=0.000000D+00 E= 3.086256D-02 Symmetry=b2 - MO Center= 3.5D-17, -4.7D-15, -2.0D+00, r^2= 1.5D+01 + Vector 24 Occ=0.000000D+00 E= 3.162336D-02 Symmetry=b2 + MO Center= -9.1D-17, -1.1D-14, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.091118 1 Na py + 12 1.094758 1 Na py - Vector 25 Occ=0.000000D+00 E= 3.637023D-02 Symmetry=a1 - MO Center= 7.2D-15, -8.1D-16, -1.5D+00, r^2= 1.6D+01 + Vector 25 Occ=0.000000D+00 E= 3.696783D-02 Symmetry=a1 + MO Center= 1.5D-16, 6.8D-17, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.228276 1 Na pz 10 0.474158 1 Na s - 6 -0.373488 1 Na s 9 -0.251445 1 Na pz - 66 -0.242620 5 C s 24 -0.174004 2 O s - 38 -0.174004 3 O s + 13 1.229266 1 Na pz 10 0.487405 1 Na s + 6 -0.376065 1 Na s 9 -0.255455 1 Na pz + 66 -0.248966 5 C s 24 -0.173313 2 O s + 38 -0.173313 3 O s - Vector 26 Occ=0.000000D+00 E= 8.122944D-02 Symmetry=b1 - MO Center= 4.0D-16, 1.3D-15, 5.2D-01, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 8.379733D-02 Symmetry=b1 + MO Center= 4.3D-16, 1.0D-15, 5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635330 4 C px 49 0.574432 4 C px - 67 -0.361196 5 C px 25 -0.338484 2 O px - 39 -0.338484 3 O px 21 -0.297118 2 O px - 35 -0.297118 3 O px 11 0.266554 1 Na px - 63 -0.234353 5 C px 7 -0.158484 1 Na px + 53 0.636898 4 C px 49 0.574641 4 C px + 67 -0.359003 5 C px 25 -0.339150 2 O px + 39 -0.339150 3 O px 21 -0.298177 2 O px + 35 -0.298177 3 O px 11 0.259941 1 Na px + 63 -0.232132 5 C px 7 -0.161616 1 Na px - Vector 27 Occ=0.000000D+00 E= 1.355570D-01 Symmetry=a1 - MO Center= 1.2D-16, 6.0D-15, -2.9D+00, r^2= 9.3D+00 + Vector 27 Occ=0.000000D+00 E= 1.361384D-01 Symmetry=a1 + MO Center= -4.9D-15, 9.6D-15, -2.9D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.946656 1 Na s 10 -1.683504 1 Na s - 9 -0.486731 1 Na pz 13 0.390623 1 Na pz + 6 1.936835 1 Na s 10 -1.676515 1 Na s + 9 -0.501510 1 Na pz 13 0.396640 1 Na pz - Vector 28 Occ=0.000000D+00 E= 1.545378D-01 Symmetry=a1 - MO Center= 2.0D-16, -6.6D-14, 2.3D+00, r^2= 4.7D+00 + Vector 28 Occ=0.000000D+00 E= 1.537601D-01 Symmetry=a1 + MO Center= -1.2D-16, 5.9D-14, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.781470 5 C s 76 -1.403710 6 H s - 78 -1.403710 7 H s 69 0.704209 5 C pz - 10 0.351999 1 Na s 13 0.248354 1 Na pz - 65 0.248254 5 C pz 62 0.174500 5 C s - 6 -0.167298 1 Na s + 66 1.789200 5 C s 76 -1.409100 6 H s + 78 -1.409100 7 H s 69 0.708750 5 C pz + 10 0.355363 1 Na s 13 0.254025 1 Na pz + 65 0.248314 5 C pz 62 0.173788 5 C s + 6 -0.168950 1 Na s - Vector 29 Occ=0.000000D+00 E= 1.701528D-01 Symmetry=b2 - MO Center= -1.4D-16, 5.1D-14, 9.0D-01, r^2= 9.4D+00 + Vector 29 Occ=0.000000D+00 E= 1.706527D-01 Symmetry=b2 + MO Center= -3.7D-16, -5.3D-14, 1.1D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.258952 6 H s 78 -1.258952 7 H s - 68 1.153879 5 C py 8 0.881055 1 Na py - 12 -0.487562 1 Na py 64 0.326930 5 C py - 54 -0.165667 4 C py + 76 1.302388 6 H s 78 -1.302388 7 H s + 68 1.192529 5 C py 8 0.834869 1 Na py + 12 -0.456968 1 Na py 64 0.338555 5 C py + 54 -0.180826 4 C py - Vector 30 Occ=0.000000D+00 E= 1.787867D-01 Symmetry=b1 - MO Center= -6.6D-16, 1.7D-16, -1.9D+00, r^2= 7.8D+00 + Vector 30 Occ=0.000000D+00 E= 1.795810D-01 Symmetry=b1 + MO Center= 4.2D-15, -7.4D-17, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.386745 1 Na px 11 -0.860290 1 Na px - 3 -0.223031 1 Na px + 7 1.386728 1 Na px 11 -0.858997 1 Na px + 3 -0.223147 1 Na px - Vector 31 Occ=0.000000D+00 E= 2.042173D-01 Symmetry=b2 - MO Center= -1.4D-17, 1.0D-14, -3.9D-01, r^2= 1.1D+01 + Vector 31 Occ=0.000000D+00 E= 2.051218D-01 Symmetry=b2 + MO Center= -6.7D-16, -1.4D-14, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.171472 1 Na py 76 -1.050882 6 H s - 78 1.050882 7 H s 68 -0.929615 5 C py - 12 -0.696608 1 Na py 64 -0.279136 5 C py - 24 0.178432 2 O s 38 -0.178432 3 O s - 4 -0.171407 1 Na py 54 0.160378 4 C py + 8 1.203051 1 Na py 76 -1.000409 6 H s + 78 1.000409 7 H s 68 -0.880740 5 C py + 12 -0.710846 1 Na py 64 -0.266403 5 C py + 4 -0.176353 1 Na py 24 0.176945 2 O s + 38 -0.176945 3 O s - Vector 32 Occ=0.000000D+00 E= 2.349183D-01 Symmetry=a1 - MO Center= -7.1D-16, -9.2D-15, -7.4D-01, r^2= 8.2D+00 + Vector 32 Occ=0.000000D+00 E= 2.365023D-01 Symmetry=a1 + MO Center= 5.3D-17, 3.5D-15, -7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.535982 1 Na pz 66 -1.373016 5 C s - 52 1.357867 4 C s 6 1.042619 1 Na s - 55 0.991739 4 C pz 69 0.981621 5 C pz - 13 -0.739355 1 Na pz 10 -0.584539 1 Na s - 24 -0.384835 2 O s 38 -0.384835 3 O s + 9 1.523936 1 Na pz 52 1.381757 4 C s + 66 -1.381845 5 C s 6 1.050529 1 Na s + 55 1.009563 4 C pz 69 1.008882 5 C pz + 13 -0.728850 1 Na pz 10 -0.587310 1 Na s + 24 -0.385043 2 O s 38 -0.385043 3 O s - Vector 33 Occ=0.000000D+00 E= 2.843810D-01 Symmetry=a1 - MO Center= 3.5D-16, -1.8D-16, 8.7D-01, r^2= 5.6D+00 + Vector 33 Occ=0.000000D+00 E= 2.855511D-01 Symmetry=a1 + MO Center= -1.2D-16, 1.1D-15, 8.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.862120 4 C s 69 1.904058 5 C pz - 66 -1.501613 5 C s 55 1.136815 4 C pz - 9 -0.744362 1 Na pz 6 -0.498804 1 Na s - 76 -0.365103 6 H s 78 -0.365103 7 H s - 27 -0.360765 2 O pz 41 -0.360765 3 O pz + 52 2.835019 4 C s 69 1.894283 5 C pz + 66 -1.473844 5 C s 55 1.126166 4 C pz + 9 -0.758166 1 Na pz 6 -0.515063 1 Na s + 76 -0.372265 6 H s 78 -0.372265 7 H s + 27 -0.360572 2 O pz 41 -0.360572 3 O pz - Vector 34 Occ=0.000000D+00 E= 3.715252D-01 Symmetry=a1 - MO Center= 2.5D-17, -8.2D-14, -6.3D-02, r^2= 3.5D+00 + Vector 34 Occ=0.000000D+00 E= 3.747778D-01 Symmetry=a1 + MO Center= 1.7D-17, -9.7D-14, -5.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.899836 4 C pz 52 -1.471141 4 C s - 24 1.007875 2 O s 38 1.007875 3 O s - 66 -1.001527 5 C s 69 0.961766 5 C pz - 26 0.763697 2 O py 40 -0.763697 3 O py - 51 0.430796 4 C pz 9 0.358533 1 Na pz + 55 1.898766 4 C pz 52 -1.478884 4 C s + 24 1.011141 2 O s 38 1.011141 3 O s + 66 -0.995228 5 C s 69 0.965868 5 C pz + 26 0.766688 2 O py 40 -0.766688 3 O py + 51 0.432820 4 C pz 9 0.355977 1 Na pz - Vector 35 Occ=0.000000D+00 E= 3.867666D-01 Symmetry=b2 - MO Center= -4.2D-17, 9.8D-14, 6.4D-01, r^2= 4.6D+00 + Vector 35 Occ=0.000000D+00 E= 3.889393D-01 Symmetry=b2 + MO Center= 1.4D-17, 1.0D-13, 6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.640276 4 C py 24 1.593524 2 O s - 38 -1.593524 3 O s 68 -1.015598 5 C py - 76 -0.783552 6 H s 78 0.783552 7 H s - 26 0.506821 2 O py 40 0.506821 3 O py - 27 0.468129 2 O pz 41 -0.468129 3 O pz + 54 2.632802 4 C py 24 1.588097 2 O s + 38 -1.588097 3 O s 68 -1.004033 5 C py + 76 -0.781789 6 H s 78 0.781789 7 H s + 26 0.504141 2 O py 40 0.504141 3 O py + 27 0.468742 2 O pz 41 -0.468742 3 O pz - Vector 36 Occ=0.000000D+00 E= 4.146833D-01 Symmetry=a2 - MO Center= 5.4D-17, 6.5D-16, -1.9D+00, r^2= 2.8D+00 + Vector 36 Occ=0.000000D+00 E= 4.172350D-01 Symmetry=a2 + MO Center= 1.3D-15, 1.4D-15, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.000123 1 Na d -2 + 14 1.000833 1 Na d -2 - Vector 37 Occ=0.000000D+00 E= 4.217353D-01 Symmetry=b1 - MO Center= -9.9D-15, 4.2D-15, -1.7D+00, r^2= 3.1D+00 + Vector 37 Occ=0.000000D+00 E= 4.241921D-01 Symmetry=b1 + MO Center= -2.1D-15, 4.0D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.973099 1 Na d 1 53 -0.234288 4 C px - 49 0.230134 4 C px + 17 0.974632 1 Na d 1 53 -0.232995 4 C px + 49 0.229438 4 C px - Vector 38 Occ=0.000000D+00 E= 4.229197D-01 Symmetry=a1 - MO Center= 1.0D-14, -1.2D-14, -1.5D+00, r^2= 4.1D+00 + Vector 38 Occ=0.000000D+00 E= 4.253066D-01 Symmetry=a1 + MO Center= 2.7D-15, -1.3D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.928433 1 Na d 2 55 0.767219 4 C pz - 69 0.706558 5 C pz 66 -0.579648 5 C s - 24 0.341428 2 O s 38 0.341428 3 O s - 16 0.261325 1 Na d 0 51 0.248878 4 C pz - 26 0.238460 2 O py 40 -0.238460 3 O py + 18 0.931674 1 Na d 2 55 0.762311 4 C pz + 69 0.703229 5 C pz 66 -0.573258 5 C s + 24 0.339964 2 O s 38 0.339964 3 O s + 16 0.262495 1 Na d 0 51 0.240129 4 C pz + 26 0.232652 2 O py 40 -0.232652 3 O py - Vector 39 Occ=0.000000D+00 E= 5.407878D-01 Symmetry=b1 - MO Center= 1.5D-16, -1.4D-16, 1.8D+00, r^2= 2.5D+00 + Vector 39 Occ=0.000000D+00 E= 5.412111D-01 Symmetry=b1 + MO Center= 5.9D-17, 7.6D-17, 1.8D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -1.011852 5 C px 63 0.979795 5 C px - 49 0.364063 4 C px 53 -0.253993 4 C px - 11 0.154252 1 Na px + 67 -1.017045 5 C px 63 0.982169 5 C px + 49 0.359621 4 C px 53 -0.244539 4 C px + 11 0.153945 1 Na px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 6 Occ=1.000000D+00 E=-2.176645D+00 Symmetry=a1 - MO Center= 6.2D-18, -6.2D-19, -1.9D+00, r^2= 2.1D-01 + Vector 6 Occ=1.000000D+00 E=-2.174112D+00 Symmetry=a1 + MO Center= -1.2D-17, -1.5D-18, -1.9D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026529 1 Na s 1 -0.246100 1 Na s + 2 1.026518 1 Na s 1 -0.246099 1 Na s - Vector 7 Occ=1.000000D+00 E=-1.111854D+00 Symmetry=a1 - MO Center= 7.7D-17, -1.9D-16, -1.8D+00, r^2= 4.2D-01 + Vector 7 Occ=1.000000D+00 E=-1.109209D+00 Symmetry=a1 + MO Center= 3.7D-16, 1.2D-15, -1.8D+00, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.970774 1 Na pz + 5 0.971383 1 Na pz - Vector 8 Occ=1.000000D+00 E=-1.109306D+00 Symmetry=b1 - MO Center= -1.6D-16, 7.7D-18, -1.9D+00, r^2= 2.4D-01 + Vector 8 Occ=1.000000D+00 E=-1.106903D+00 Symmetry=b1 + MO Center= -3.3D-16, -4.2D-17, -1.9D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.995869 1 Na px + 3 0.995844 1 Na px - Vector 9 Occ=1.000000D+00 E=-1.108411D+00 Symmetry=b2 - MO Center= -4.6D-17, 2.0D-16, -1.9D+00, r^2= 2.5D-01 + Vector 9 Occ=1.000000D+00 E=-1.105776D+00 Symmetry=b2 + MO Center= 1.3D-17, -4.2D-16, -1.9D+00, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.993688 1 Na py + 4 0.993726 1 Na py - Vector 10 Occ=1.000000D+00 E=-1.024225D+00 Symmetry=a1 - MO Center= -3.7D-17, 3.3D-16, 8.9D-02, r^2= 1.3D+00 + Vector 10 Occ=1.000000D+00 E=-1.020029D+00 Symmetry=a1 + MO Center= -2.7D-17, -6.7D-16, 9.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.275351 2 O s 34 0.275351 3 O s - 24 0.271122 2 O s 38 0.271122 3 O s - 48 0.256460 4 C s 5 -0.218199 1 Na pz + 20 0.275403 2 O s 34 0.275403 3 O s + 24 0.270605 2 O s 38 0.270605 3 O s + 48 0.256871 4 C s 5 -0.215481 1 Na pz - Vector 11 Occ=1.000000D+00 E=-9.336557D-01 Symmetry=b2 - MO Center= -1.9D-16, -2.3D-16, 1.3D-01, r^2= 1.4D+00 + Vector 11 Occ=1.000000D+00 E=-9.292858D-01 Symmetry=b2 + MO Center= -2.5D-16, 2.1D-16, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.336432 2 O s 38 -0.336432 3 O s - 20 0.329272 2 O s 34 -0.329272 3 O s - 50 -0.258339 4 C py 19 -0.151383 2 O s - 33 0.151383 3 O s + 24 0.336308 2 O s 38 -0.336308 3 O s + 20 0.329267 2 O s 34 -0.329267 3 O s + 50 -0.258509 4 C py 19 -0.151335 2 O s + 33 0.151335 3 O s - Vector 12 Occ=1.000000D+00 E=-6.830069D-01 Symmetry=a1 - MO Center= 1.3D-16, 1.7D-15, 1.6D+00, r^2= 1.4D+00 + Vector 12 Occ=1.000000D+00 E=-6.818024D-01 Symmetry=a1 + MO Center= -9.2D-17, -4.0D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.354748 5 C s 66 0.307590 5 C s - 51 0.232024 4 C pz 61 -0.181453 5 C s + 62 0.355867 5 C s 66 0.308282 5 C s + 51 0.230175 4 C pz 61 -0.182043 5 C s - Vector 13 Occ=1.000000D+00 E=-5.035154D-01 Symmetry=a1 - MO Center= -7.3D-17, -3.3D-15, 1.2D+00, r^2= 2.9D+00 + Vector 13 Occ=1.000000D+00 E=-5.016365D-01 Symmetry=a1 + MO Center= -8.8D-17, 5.1D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.280804 5 C pz 48 0.271194 4 C s - 52 0.235212 4 C s 24 -0.231701 2 O s - 38 -0.231701 3 O s 22 0.154241 2 O py - 36 -0.154241 3 O py + 65 -0.288374 5 C pz 48 0.270585 4 C s + 52 0.235787 4 C s 24 -0.227949 2 O s + 38 -0.227949 3 O s - Vector 14 Occ=1.000000D+00 E=-4.397120D-01 Symmetry=b2 - MO Center= -1.8D-31, 5.7D-16, 1.2D+00, r^2= 2.9D+00 + Vector 14 Occ=1.000000D+00 E=-4.375076D-01 Symmetry=b2 + MO Center= 1.2D-16, -3.0D-15, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.333795 5 C py 50 0.246106 4 C py - 23 -0.188731 2 O pz 37 0.188731 3 O pz - 24 0.181565 2 O s 38 -0.181565 3 O s - 75 -0.170422 6 H s 77 0.170422 7 H s + 64 0.347515 5 C py 50 0.233223 4 C py + 23 -0.178912 2 O pz 37 0.178912 3 O pz + 75 -0.179325 6 H s 77 0.179325 7 H s + 24 0.176598 2 O s 38 -0.176598 3 O s - Vector 15 Occ=1.000000D+00 E=-4.336039D-01 Symmetry=a1 - MO Center= -2.1D-16, 3.5D-15, 6.2D-01, r^2= 2.5D+00 + Vector 15 Occ=1.000000D+00 E=-4.305732D-01 Symmetry=a1 + MO Center= 1.2D-16, 1.4D-15, 5.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.351220 4 C pz 22 -0.292374 2 O py - 36 0.292374 3 O py 65 -0.245130 5 C pz - 24 0.193248 2 O s 38 0.193248 3 O s - 26 -0.171006 2 O py 40 0.171006 3 O py + 51 0.349807 4 C pz 22 -0.295904 2 O py + 36 0.295904 3 O py 65 -0.239149 5 C pz + 24 0.198255 2 O s 38 0.198255 3 O s + 26 -0.172793 2 O py 40 0.172793 3 O py - Vector 16 Occ=1.000000D+00 E=-3.958033D-01 Symmetry=b1 - MO Center= -5.8D-17, 3.0D-15, 2.9D-01, r^2= 1.6D+00 + Vector 16 Occ=1.000000D+00 E=-3.920693D-01 Symmetry=b1 + MO Center= -5.1D-16, 4.8D-15, 2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.381938 4 C px 21 0.311367 2 O px - 35 0.311367 3 O px 53 0.203391 4 C px - 25 0.195131 2 O px 39 0.195131 3 O px + 49 0.382893 4 C px 21 0.310348 2 O px + 35 0.310348 3 O px 53 0.205249 4 C px + 25 0.193792 2 O px 39 0.193792 3 O px - Vector 17 Occ=1.000000D+00 E=-3.859016D-01 Symmetry=b2 - MO Center= 4.8D-16, 1.8D-15, 1.1D+00, r^2= 3.1D+00 + Vector 17 Occ=1.000000D+00 E=-3.834248D-01 Symmetry=b2 + MO Center= -1.9D-16, -1.0D-15, 9.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.299952 5 C py 50 -0.272483 4 C py - 22 0.239810 2 O py 36 0.239810 3 O py - 75 -0.180896 6 H s 77 0.180896 7 H s - 76 -0.174851 6 H s 78 0.174851 7 H s - 23 0.172103 2 O pz 37 -0.172103 3 O pz + 50 0.284424 4 C py 64 -0.283098 5 C py + 22 -0.245748 2 O py 36 -0.245748 3 O py + 23 -0.181344 2 O pz 37 0.181344 3 O pz + 75 0.173000 6 H s 77 -0.173000 7 H s + 76 0.170925 6 H s 78 -0.170925 7 H s - Vector 18 Occ=1.000000D+00 E=-2.629518D-01 Symmetry=a1 - MO Center= -1.5D-16, 1.8D-14, 2.2D-01, r^2= 2.3D+00 + Vector 18 Occ=1.000000D+00 E=-2.586816D-01 Symmetry=a1 + MO Center= -2.4D-16, 3.0D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403118 2 O pz 37 0.403118 3 O pz - 27 0.283155 2 O pz 41 0.283155 3 O pz - 65 0.239160 5 C pz 66 -0.219563 5 C s - 6 -0.192165 1 Na s 51 -0.151232 4 C pz + 23 0.404410 2 O pz 37 0.404410 3 O pz + 27 0.282518 2 O pz 41 0.282518 3 O pz + 65 0.237245 5 C pz 66 -0.227034 5 C s + 6 -0.191396 1 Na s - Vector 19 Occ=1.000000D+00 E=-2.516057D-01 Symmetry=a2 - MO Center= -5.8D-16, -3.5D-15, -5.3D-03, r^2= 1.9D+00 + Vector 19 Occ=1.000000D+00 E=-2.471144D-01 Symmetry=a2 + MO Center= 4.9D-16, -5.7D-15, -7.2D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.451551 2 O px 35 -0.451551 3 O px - 25 0.360953 2 O px 39 -0.360953 3 O px + 21 0.451649 2 O px 35 -0.451649 3 O px + 25 0.360855 2 O px 39 -0.360855 3 O px - Vector 20 Occ=1.000000D+00 E=-2.450540D-01 Symmetry=b2 - MO Center= 1.5D-16, -2.4D-14, 8.9D-02, r^2= 2.1D+00 + Vector 20 Occ=1.000000D+00 E=-2.407297D-01 Symmetry=b2 + MO Center= -4.1D-16, -3.3D-14, 8.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.334219 2 O pz 37 0.334219 3 O pz - 22 0.320947 2 O py 36 0.320947 3 O py - 26 0.259994 2 O py 40 0.259994 3 O py - 27 -0.227949 2 O pz 41 0.227949 3 O pz + 23 -0.334849 2 O pz 37 0.334849 3 O pz + 22 0.320825 2 O py 36 0.320825 3 O py + 26 0.260539 2 O py 40 0.260539 3 O py + 27 -0.227280 2 O pz 41 0.227280 3 O pz + 54 0.150403 4 C py - Vector 21 Occ=0.000000D+00 E=-8.965289D-02 Symmetry=b1 - MO Center= -1.4D-16, -6.6D-16, 1.5D+00, r^2= 2.1D+00 + Vector 21 Occ=0.000000D+00 E=-8.840138D-02 Symmetry=b1 + MO Center= 8.4D-17, -7.3D-16, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.483774 5 C px 63 0.450454 5 C px - 21 -0.216234 2 O px 35 -0.216234 3 O px - 25 -0.185175 2 O px 39 -0.185175 3 O px - 49 0.168690 4 C px + 67 0.487358 5 C px 63 0.451584 5 C px + 21 -0.215665 2 O px 35 -0.215665 3 O px + 25 -0.183530 2 O px 39 -0.183530 3 O px + 49 0.163168 4 C px - Vector 22 Occ=0.000000D+00 E=-1.827664D-03 Symmetry=a1 - MO Center= -1.0D-14, 3.0D-15, -2.3D+00, r^2= 9.0D+00 + Vector 22 Occ=0.000000D+00 E=-1.126107D-03 Symmetry=a1 + MO Center= -6.4D-15, 3.0D-15, -2.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.150897 1 Na s 2 -0.195402 1 Na s - 66 -0.190787 5 C s + 10 1.150962 1 Na s 2 -0.194817 1 Na s + 66 -0.188980 5 C s - Vector 23 Occ=0.000000D+00 E= 3.032782D-02 Symmetry=b1 - MO Center= -8.5D-16, 7.9D-16, -1.9D+00, r^2= 1.4D+01 + Vector 23 Occ=0.000000D+00 E= 3.068612D-02 Symmetry=b1 + MO Center= 2.2D-15, 1.5D-16, -1.9D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.030286 1 Na px + 11 1.031729 1 Na px - Vector 24 Occ=0.000000D+00 E= 3.093723D-02 Symmetry=b2 - MO Center= -1.7D-16, 6.9D-17, -2.0D+00, r^2= 1.5D+01 + Vector 24 Occ=0.000000D+00 E= 3.169926D-02 Symmetry=b2 + MO Center= -2.9D-16, 5.5D-15, -2.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.091219 1 Na py + 12 1.094846 1 Na py - Vector 25 Occ=0.000000D+00 E= 3.711162D-02 Symmetry=a1 - MO Center= 1.1D-14, -5.1D-15, -1.5D+00, r^2= 1.6D+01 + Vector 25 Occ=0.000000D+00 E= 3.772371D-02 Symmetry=a1 + MO Center= 4.9D-15, -7.2D-15, -1.5D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.232497 1 Na pz 10 0.488760 1 Na s - 6 -0.375619 1 Na s 9 -0.251315 1 Na pz - 66 -0.240964 5 C s 24 -0.177018 2 O s - 38 -0.177018 3 O s + 13 1.233573 1 Na pz 10 0.502205 1 Na s + 6 -0.378350 1 Na s 9 -0.255428 1 Na pz + 66 -0.246657 5 C s 24 -0.176326 2 O s + 38 -0.176326 3 O s - Vector 26 Occ=0.000000D+00 E= 1.049613D-01 Symmetry=b1 - MO Center= 8.8D-16, 9.8D-16, 7.6D-01, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 1.070579D-01 Symmetry=b1 + MO Center= -8.8D-16, 9.9D-16, 7.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.624537 4 C px 49 0.558144 4 C px - 67 -0.491623 5 C px 25 -0.325588 2 O px - 39 -0.325588 3 O px 21 -0.274536 2 O px - 35 -0.274536 3 O px 63 -0.273401 5 C px - 11 0.225252 1 Na px + 53 0.625586 4 C px 49 0.558444 4 C px + 67 -0.488495 5 C px 25 -0.326577 2 O px + 39 -0.326577 3 O px 21 -0.276066 2 O px + 35 -0.276066 3 O px 63 -0.270592 5 C px + 11 0.224186 1 Na px - Vector 27 Occ=0.000000D+00 E= 1.356304D-01 Symmetry=a1 - MO Center= -6.3D-15, 7.7D-15, -2.9D+00, r^2= 9.2D+00 + Vector 27 Occ=0.000000D+00 E= 1.362092D-01 Symmetry=a1 + MO Center= -2.0D-15, -4.3D-15, -3.0D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.944782 1 Na s 10 -1.685804 1 Na s - 9 -0.493771 1 Na pz 13 0.389312 1 Na pz + 6 1.935219 1 Na s 10 -1.679235 1 Na s + 9 -0.508349 1 Na pz 13 0.394903 1 Na pz - Vector 28 Occ=0.000000D+00 E= 1.656659D-01 Symmetry=a1 - MO Center= 2.3D-16, -2.1D-16, 2.3D+00, r^2= 4.7D+00 + Vector 28 Occ=0.000000D+00 E= 1.649460D-01 Symmetry=a1 + MO Center= 1.5D-17, -2.4D-16, 2.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.676607 5 C s 76 -1.423081 6 H s - 78 -1.423081 7 H s 69 0.832659 5 C pz - 10 0.289163 1 Na s 65 0.263268 5 C pz - 9 0.206480 1 Na pz 13 0.202335 1 Na pz - 62 0.173609 5 C s 55 0.164558 4 C pz + 66 1.688928 5 C s 76 -1.429646 6 H s + 78 -1.429646 7 H s 69 0.835193 5 C pz + 10 0.291518 1 Na s 65 0.263101 5 C pz + 13 0.209748 1 Na pz 9 0.197728 1 Na pz + 62 0.173132 5 C s 55 0.163688 4 C pz - Vector 29 Occ=0.000000D+00 E= 1.728828D-01 Symmetry=b2 - MO Center= -1.6D-16, 6.3D-16, 5.7D-01, r^2= 1.0D+01 + Vector 29 Occ=0.000000D+00 E= 1.735928D-01 Symmetry=b2 + MO Center= -3.4D-18, 5.3D-15, 7.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.186842 6 H s 78 -1.186842 7 H s - 68 1.097749 5 C py 8 0.962828 1 Na py - 12 -0.537074 1 Na py 64 0.306576 5 C py - 54 -0.156679 4 C py + 76 1.234788 6 H s 78 -1.234788 7 H s + 68 1.140931 5 C py 8 0.918186 1 Na py + 12 -0.507157 1 Na py 64 0.319217 5 C py + 54 -0.172746 4 C py - Vector 30 Occ=0.000000D+00 E= 1.795688D-01 Symmetry=b1 - MO Center= 5.5D-15, 1.4D-15, -1.9D+00, r^2= 7.8D+00 + Vector 30 Occ=0.000000D+00 E= 1.803545D-01 Symmetry=b1 + MO Center= 2.3D-15, 5.9D-16, -1.9D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.387624 1 Na px 11 -0.860728 1 Na px - 3 -0.222977 1 Na px + 7 1.387527 1 Na px 11 -0.859344 1 Na px + 3 -0.223082 1 Na px - Vector 31 Occ=0.000000D+00 E= 2.064201D-01 Symmetry=b2 - MO Center= -2.8D-16, 2.2D-16, -7.0D-02, r^2= 1.1D+01 + Vector 31 Occ=0.000000D+00 E= 2.071461D-01 Symmetry=b2 + MO Center= -4.6D-16, 2.0D-15, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -1.143250 6 H s 78 1.143250 7 H s - 8 1.105233 1 Na py 68 -1.020704 5 C py - 12 -0.658877 1 Na py 64 -0.301118 5 C py - 24 0.171162 2 O s 38 -0.171162 3 O s - 54 0.171622 4 C py 4 -0.161238 1 Na py + 8 1.140704 1 Na py 76 -1.094875 6 H s + 78 1.094875 7 H s 68 -0.973385 5 C py + 12 -0.675671 1 Na py 64 -0.288978 5 C py + 24 0.170740 2 O s 38 -0.170740 3 O s + 4 -0.166745 1 Na py 54 0.159711 4 C py - Vector 32 Occ=0.000000D+00 E= 2.397638D-01 Symmetry=a1 - MO Center= -8.7D-16, -1.1D-14, -9.3D-01, r^2= 8.3D+00 + Vector 32 Occ=0.000000D+00 E= 2.414241D-01 Symmetry=a1 + MO Center= -2.5D-16, -3.3D-15, -8.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.580592 1 Na pz 66 -1.331164 5 C s - 52 1.118455 4 C s 6 1.095360 1 Na s - 55 0.856138 4 C pz 13 -0.783183 1 Na pz - 69 0.754433 5 C pz 10 -0.630891 1 Na s - 24 -0.378516 2 O s 38 -0.378516 3 O s + 9 1.571093 1 Na pz 66 -1.339471 5 C s + 52 1.143243 4 C s 6 1.104650 1 Na s + 55 0.874468 4 C pz 69 0.782526 5 C pz + 13 -0.773773 1 Na pz 10 -0.634241 1 Na s + 24 -0.379359 2 O s 38 -0.379359 3 O s - Vector 33 Occ=0.000000D+00 E= 2.909523D-01 Symmetry=a1 - MO Center= 1.8D-17, 1.8D-16, 1.1D+00, r^2= 4.9D+00 + Vector 33 Occ=0.000000D+00 E= 2.919760D-01 Symmetry=a1 + MO Center= -2.1D-17, -4.5D-16, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.054858 4 C s 69 1.966869 5 C pz - 66 -1.693687 5 C s 55 1.188783 4 C pz - 9 -0.612505 1 Na pz 6 -0.395099 1 Na s - 27 -0.359812 2 O pz 41 -0.359812 3 O pz - 76 -0.291634 6 H s 78 -0.291634 7 H s + 52 3.029876 4 C s 69 1.961629 5 C pz + 66 -1.667455 5 C s 55 1.182252 4 C pz + 9 -0.625355 1 Na pz 6 -0.409737 1 Na s + 27 -0.359763 2 O pz 41 -0.359763 3 O pz + 76 -0.301087 6 H s 78 -0.301087 7 H s - Vector 34 Occ=0.000000D+00 E= 3.723722D-01 Symmetry=a1 - MO Center= 2.9D-16, -3.4D-14, -4.7D-02, r^2= 3.6D+00 + Vector 34 Occ=0.000000D+00 E= 3.756016D-01 Symmetry=a1 + MO Center= 3.9D-17, 4.8D-16, -3.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.936588 4 C pz 52 -1.388051 4 C s - 66 -1.056489 5 C s 69 1.005903 5 C pz - 24 0.997996 2 O s 38 0.997996 3 O s - 26 0.757844 2 O py 40 -0.757844 3 O py - 51 0.432379 4 C pz 9 0.359129 1 Na pz + 55 1.934673 4 C pz 52 -1.398806 4 C s + 66 -1.048007 5 C s 69 1.008909 5 C pz + 24 1.001753 2 O s 38 1.001753 3 O s + 26 0.761208 2 O py 40 -0.761208 3 O py + 51 0.434675 4 C pz 9 0.356800 1 Na pz - Vector 35 Occ=0.000000D+00 E= 3.878505D-01 Symmetry=b2 - MO Center= 3.0D-17, 4.4D-14, 6.4D-01, r^2= 4.6D+00 + Vector 35 Occ=0.000000D+00 E= 3.900035D-01 Symmetry=b2 + MO Center= -1.0D-16, -3.2D-15, 6.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.651379 4 C py 24 1.600176 2 O s - 38 -1.600176 3 O s 68 -1.041466 5 C py - 76 -0.800830 6 H s 78 0.800830 7 H s - 26 0.507760 2 O py 40 0.507760 3 O py - 27 0.468129 2 O pz 41 -0.468129 3 O pz + 54 2.644204 4 C py 24 1.594872 2 O s + 38 -1.594872 3 O s 68 -1.030219 5 C py + 76 -0.799240 6 H s 78 0.799240 7 H s + 26 0.505124 2 O py 40 0.505124 3 O py + 27 0.468851 2 O pz 41 -0.468851 3 O pz - Vector 36 Occ=0.000000D+00 E= 4.150214D-01 Symmetry=a2 - MO Center= 5.5D-16, -8.8D-16, -1.9D+00, r^2= 2.8D+00 + Vector 36 Occ=0.000000D+00 E= 4.175696D-01 Symmetry=a2 + MO Center= 8.3D-16, 7.0D-16, -1.9D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.000757 1 Na d -2 + 14 1.001459 1 Na d -2 - Vector 37 Occ=0.000000D+00 E= 4.226589D-01 Symmetry=b1 - MO Center= -1.8D-14, 4.0D-15, -1.7D+00, r^2= 3.1D+00 + Vector 37 Occ=0.000000D+00 E= 4.251211D-01 Symmetry=b1 + MO Center= -2.3D-15, 3.7D-15, -1.7D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.972603 1 Na d 1 53 -0.240132 4 C px - 49 0.233771 4 C px + 17 0.974050 1 Na d 1 53 -0.239097 4 C px + 49 0.233274 4 C px - Vector 38 Occ=0.000000D+00 E= 4.232690D-01 Symmetry=a1 - MO Center= 1.9D-14, -1.2D-14, -1.5D+00, r^2= 4.1D+00 + Vector 38 Occ=0.000000D+00 E= 4.256389D-01 Symmetry=a1 + MO Center= 2.9D-15, -1.1D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.927413 1 Na d 2 55 0.795240 4 C pz - 69 0.719052 5 C pz 66 -0.603415 5 C s - 24 0.351112 2 O s 38 0.351112 3 O s - 16 0.259022 1 Na d 0 51 0.256094 4 C pz - 26 0.245487 2 O py 40 -0.245487 3 O py + 18 0.930845 1 Na d 2 55 0.788389 4 C pz + 69 0.713754 5 C pz 66 -0.594741 5 C s + 24 0.349635 2 O s 38 0.349635 3 O s + 16 0.260270 1 Na d 0 51 0.247386 4 C pz + 26 0.239615 2 O py 40 -0.239615 3 O py - Vector 39 Occ=0.000000D+00 E= 5.545068D-01 Symmetry=b2 - MO Center= 8.1D-17, -2.9D-14, -1.5D+00, r^2= 4.1D+00 + Vector 39 Occ=0.000000D+00 E= 5.584401D-01 Symmetry=b2 + MO Center= -6.8D-18, -2.9D-14, -1.5D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.245772 1 Na d -1 54 -0.980938 4 C py - 8 0.534930 1 Na py 27 -0.456983 2 O pz - 41 0.456983 3 O pz 23 -0.246120 2 O pz - 37 0.246120 3 O pz 76 0.227289 6 H s - 78 -0.227289 7 H s 68 0.197116 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.996 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.965 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.947 0.946 1.000 0.967 0.998 1.000 0.946 0.942 1.000 0.991 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 53 52 54 55 56 57 58 59 60 - overlap 1.000 0.997 1.000 1.000 1.000 1.000 0.999 0.998 0.998 0.994 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.994 1.000 1.000 0.997 1.000 0.999 1.000 0.989 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7545 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.16675986 - - moments of inertia (a.u.) - ------------------ - 686.450979334956 0.000000000000 0.000000000000 - 0.000000000000 534.958096895108 0.000000000000 - 0.000000000000 0.000000000000 151.492882439848 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.228364 -2.699878 0.591241 -0.119727 - - 2 2 0 0 -20.380685 -11.216495 -9.164190 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 -26.389995 -53.228073 -52.062355 78.900433 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.842406 -152.653871 -139.312437 286.123902 - - - Parallel integral file used 30 records with 0 large values - - Line search: - step= 1.00 grad=-5.1D-04 hess=-7.6D-05 energy= -390.213513 mode=negative - new step= 2.00 predicted energy= -390.214251 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.90232160 - 2 o 8.0000 0.00000000 -1.12406402 -0.01300511 - 3 o 8.0000 0.00000000 1.12406402 -0.01300511 - 4 c 6.0000 0.00000000 0.00000000 0.58514390 - 5 c 6.0000 0.00000000 0.00000000 2.05048167 - 6 h 1.0000 0.00000000 -0.94101828 2.59657436 - 7 h 1.0000 0.00000000 0.94101828 2.59657436 - - Atomic Mass - ----------- - - na 22.989800 - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 172.1138126373 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.2394606806 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 4 5 6 - - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.59486656 1.755 - 2 0.00000000 -2.12417299 -0.02457609 1.720 - 3 0.00000000 2.12417299 -0.02457609 1.720 - 4 0.00000000 0.00000000 1.10576164 2.000 - 5 0.00000000 0.00000000 3.87484850 2.000 - 6 0.00000000 -1.77826670 4.90681405 1.300 - 7 0.00000000 1.77826670 4.90681405 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 59.0 - Time prior to 1st pass: 59.0 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3624 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.210D+05 #integrals = 1.269D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19333 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1672214402 -5.62D+02 1.74D-03 2.39D-03 62.5 - 1.73D-03 2.30D-03 - d= 0,ls=0.0,diis 2 -390.1697529147 -2.53D-03 4.47D-04 1.19D-03 63.8 - 4.31D-04 1.15D-03 - d= 0,ls=0.0,diis 3 -390.1701414966 -3.89D-04 1.42D-04 2.99D-04 65.1 - 1.36D-04 2.92D-04 - d= 0,ls=0.0,diis 4 -390.1702362904 -9.48D-05 4.65D-05 4.42D-05 66.4 - 4.66D-05 4.41D-05 - d= 0,ls=0.0,diis 5 -390.1702535521 -1.73D-05 1.22D-05 1.43D-06 67.6 - 1.08D-05 1.18D-06 - d= 0,ls=0.0,diis 6 -390.1702542416 -6.89D-07 2.04D-06 1.24D-08 68.9 - 2.08D-06 1.58D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2122047088 -4.20D-02 1.62D-03 2.19D-03 70.9 - 1.59D-03 2.13D-03 - d= 0,ls=0.0,diis 2 -390.2150611891 -2.86D-03 3.63D-04 1.13D-03 72.9 - 3.51D-04 1.12D-03 - d= 0,ls=0.0,diis 3 -390.2153452220 -2.84D-04 1.41D-04 3.93D-04 74.8 - 1.37D-04 3.85D-04 - d= 0,ls=0.0,diis 4 -390.2154844310 -1.39D-04 3.74D-05 2.21D-05 76.8 - 3.68D-05 2.13D-05 - d= 0,ls=0.0,diis 5 -390.2154941965 -9.77D-06 8.19D-06 7.21D-07 78.8 - 7.18D-06 6.01D-07 - d= 0,ls=0.0,diis 6 -390.2154945266 -3.30D-07 1.42D-06 1.46D-08 80.7 - 1.47D-06 1.51D-08 - - - Total DFT energy = -390.215494526619 - One electron energy = -883.815975187290 - Coulomb energy = 364.334945581136 - Exchange-Corr. energy = -43.358788087247 - Nuclear repulsion energy = 172.113812637285 - - Numeric. integr. density = 40.999998519089 - - Total iterative time = 21.8s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1702542416 - sol phase energy = -390.2154945266 - (electrostatic) solvation energy = 0.0452402850 ( 28.39 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.178583D+00 Symmetry=a1 - MO Center= -1.4D-17, 2.8D-19, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026561 1 Na s 1 -0.246104 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.113890D+00 Symmetry=a1 - MO Center= 2.0D-32, -2.0D-18, -1.8D+00, r^2= 4.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.968839 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.111230D+00 Symmetry=b1 - MO Center= 6.4D-17, 9.9D-18, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995899 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.110364D+00 Symmetry=b2 - MO Center= -2.1D-17, -5.3D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.993683 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.032069D+00 Symmetry=a1 - MO Center= -7.4D-17, -5.0D-16, 8.5D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.276609 2 O s 34 0.276609 3 O s - 24 0.271290 2 O s 38 0.271290 3 O s - 48 0.253705 4 C s 5 -0.226662 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.421109D-01 Symmetry=b2 - MO Center= -3.9D-16, -4.2D-16, 1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.336686 2 O s 38 -0.336686 3 O s - 20 0.331013 2 O s 34 -0.331013 3 O s - 50 -0.257092 4 C py 19 -0.151838 2 O s - 33 0.151838 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.161292D-01 Symmetry=a1 - MO Center= -3.0D-16, -1.0D-15, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.375128 5 C s 66 0.372021 5 C s - 51 0.217361 4 C pz 61 -0.190749 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.135085D-01 Symmetry=a1 - MO Center= -9.8D-17, 4.3D-15, 1.2D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.297979 5 C pz 48 0.271178 4 C s - 52 0.242299 4 C s 24 -0.227782 2 O s - 38 -0.227782 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.479446D-01 Symmetry=b2 - MO Center= 7.1D-31, -1.4D-15, 1.2D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.349318 5 C py 50 0.240502 4 C py - 23 -0.186231 2 O pz 37 0.186231 3 O pz - 24 0.172871 2 O s 38 -0.172871 3 O s - 75 -0.165937 6 H s 77 0.165937 7 H s - 68 0.163872 5 C py - - Vector 15 Occ=1.000000D+00 E=-4.403914D-01 Symmetry=a1 - MO Center= 1.8D-18, 8.0D-16, 5.8D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.345858 4 C pz 22 -0.297790 2 O py - 36 0.297790 3 O py 65 -0.246196 5 C pz - 24 0.197448 2 O s 38 0.197448 3 O s - 26 -0.173017 2 O py 40 0.173017 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.127571D-01 Symmetry=b1 - MO Center= -4.8D-17, 5.8D-15, 3.9D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.366338 4 C px 21 0.306112 2 O px - 35 0.306112 3 O px 25 0.188887 2 O px - 39 0.188887 3 O px 53 0.183881 4 C px - 63 0.165703 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.927038D-01 Symmetry=b2 - MO Center= -1.4D-16, -3.0D-16, 1.0D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.304790 5 C py 50 -0.275285 4 C py - 22 0.242314 2 O py 36 0.242314 3 O py - 23 0.177163 2 O pz 37 -0.177163 3 O pz - 75 -0.171274 6 H s 77 0.171274 7 H s - 76 -0.156770 6 H s 78 0.156770 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.717076D-01 Symmetry=a1 - MO Center= 6.9D-17, 3.7D-14, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.402023 2 O pz 37 0.402023 3 O pz - 27 0.283979 2 O pz 41 0.283979 3 O pz - 65 0.244761 5 C pz 66 -0.222541 5 C s - 6 -0.187898 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.697961D-01 Symmetry=a2 - MO Center= 4.2D-16, -6.3D-15, -3.3D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456755 2 O px 35 -0.456755 3 O px - 25 0.355815 2 O px 39 -0.355815 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.497138D-01 Symmetry=b2 - MO Center= -5.1D-17, -3.8D-14, 8.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.334139 2 O pz 37 0.334139 3 O pz - 22 0.322708 2 O py 36 0.322708 3 O py - 26 0.259135 2 O py 40 0.259135 3 O py - 27 -0.228095 2 O pz 41 0.228095 3 O pz - - Vector 21 Occ=1.000000D+00 E=-2.316793D-01 Symmetry=b1 - MO Center= 5.8D-17, -1.2D-16, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.551366 5 C px 67 0.466825 5 C px - 21 -0.205862 2 O px 35 -0.205862 3 O px - 25 -0.154921 2 O px 39 -0.154921 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.736589D-03 Symmetry=a1 - MO Center= -1.3D-14, 8.3D-15, -2.2D+00, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.146571 1 Na s 66 -0.204026 5 C s - 2 -0.196174 1 Na s - - Vector 23 Occ=0.000000D+00 E= 2.970888D-02 Symmetry=b1 - MO Center= 1.4D-14, -4.2D-19, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.016710 1 Na px 49 -0.162906 4 C px - 53 -0.163214 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.018511D-02 Symmetry=b2 - MO Center= -7.0D-17, -1.6D-15, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.086249 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.630134D-02 Symmetry=a1 - MO Center= 8.1D-17, -1.0D-14, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227142 1 Na pz 10 0.466625 1 Na s - 6 -0.368198 1 Na s 9 -0.247930 1 Na pz - 66 -0.243901 5 C s 24 -0.174718 2 O s - 38 -0.174718 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.081129D-02 Symmetry=b1 - MO Center= 2.5D-16, 1.3D-15, 5.2D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.636152 4 C px 49 0.575004 4 C px - 67 -0.361272 5 C px 25 -0.339653 2 O px - 39 -0.339653 3 O px 21 -0.296893 2 O px - 35 -0.296893 3 O px 11 0.270342 1 Na px - 63 -0.234470 5 C px 7 -0.160056 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.350311D-01 Symmetry=a1 - MO Center= -1.5D-15, 7.4D-15, -2.9D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.957707 1 Na s 10 -1.690620 1 Na s - 9 -0.467763 1 Na pz 13 0.383374 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.537288D-01 Symmetry=a1 - MO Center= -4.1D-16, -5.4D-14, 2.3D+00, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.778187 5 C s 76 -1.398864 6 H s - 78 -1.398864 7 H s 69 0.699500 5 C pz - 10 0.361941 1 Na s 13 0.246966 1 Na pz - 65 0.247932 5 C pz 6 -0.182729 1 Na s - 62 0.175081 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.688419D-01 Symmetry=b2 - MO Center= -1.4D-29, 3.3D-14, 8.2D-01, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.232448 6 H s 78 -1.232448 7 H s - 68 1.128323 5 C py 8 0.901093 1 Na py - 12 -0.505087 1 Na py 64 0.322450 5 C py - 54 -0.151676 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.781364D-01 Symmetry=b1 - MO Center= 7.5D-17, 3.8D-16, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.385802 1 Na px 11 -0.861856 1 Na px - 3 -0.222814 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.027718D-01 Symmetry=b2 - MO Center= -2.8D-16, 1.4D-14, -3.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.155154 1 Na py 76 -1.070548 6 H s - 78 1.070548 7 H s 68 -0.950162 5 C py - 12 -0.691784 1 Na py 64 -0.285680 5 C py - 24 0.182004 2 O s 38 -0.182004 3 O s - 54 0.172299 4 C py 4 -0.169227 1 Na py - - Vector 32 Occ=0.000000D+00 E= 2.334223D-01 Symmetry=a1 - MO Center= 1.3D-15, -7.8D-15, -8.0D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.541074 1 Na pz 66 -1.355274 5 C s - 52 1.334371 4 C s 6 1.019549 1 Na s - 55 0.984154 4 C pz 69 0.968059 5 C pz - 13 -0.743480 1 Na pz 10 -0.570025 1 Na s - 24 -0.375634 2 O s 38 -0.375634 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.837978D-01 Symmetry=a1 - MO Center= -5.3D-16, -2.4D-16, 9.0D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.880657 4 C s 69 1.920419 5 C pz - 66 -1.525334 5 C s 55 1.157494 4 C pz - 9 -0.727983 1 Na pz 6 -0.480564 1 Na s - 76 -0.365347 6 H s 78 -0.365347 7 H s - 27 -0.361606 2 O pz 41 -0.361606 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.713424D-01 Symmetry=a1 - MO Center= 2.6D-17, -7.5D-14, -1.0D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.892295 4 C pz 52 -1.522805 4 C s - 24 1.021904 2 O s 38 1.021904 3 O s - 66 -0.982665 5 C s 69 0.931716 5 C pz - 26 0.764520 2 O py 40 -0.764520 3 O py - 51 0.417922 4 C pz 9 0.351506 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.857419D-01 Symmetry=b2 - MO Center= -5.5D-29, 9.4D-14, 6.1D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.648492 4 C py 24 1.603860 2 O s - 38 -1.603860 3 O s 68 -1.016870 5 C py - 76 -0.780459 6 H s 78 0.780459 7 H s - 26 0.507152 2 O py 40 0.507152 3 O py - 27 0.467640 2 O pz 41 -0.467640 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.128536D-01 Symmetry=a2 - MO Center= 4.2D-16, 9.4D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999265 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.200457D-01 Symmetry=b1 - MO Center= -5.1D-15, 3.5D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.971073 1 Na d 1 53 -0.238036 4 C px - 49 0.228804 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.206916D-01 Symmetry=a1 - MO Center= 5.8D-15, -3.8D-15, -1.5D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.922805 1 Na d 2 55 0.801740 4 C pz - 69 0.722606 5 C pz 66 -0.594177 5 C s - 24 0.366240 2 O s 38 0.366240 3 O s - 51 0.264020 4 C pz 26 0.261136 2 O py - 40 -0.261136 3 O py 16 0.249221 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.401320D-01 Symmetry=b1 - MO Center= 6.1D-17, 1.1D-16, 1.8D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.009114 5 C px 63 0.978522 5 C px - 49 0.366184 4 C px 53 -0.258841 4 C px - 11 0.154088 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.178579D+00 Symmetry=a1 - MO Center= 2.0D-17, -7.0D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026562 1 Na s 1 -0.246104 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.113747D+00 Symmetry=a1 - MO Center= -4.6D-16, 4.4D-16, -1.8D+00, r^2= 4.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.970719 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.111188D+00 Symmetry=b1 - MO Center= 3.5D-16, 3.0D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995897 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.110359D+00 Symmetry=b2 - MO Center= -2.1D-17, -3.3D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.993769 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.028587D+00 Symmetry=a1 - MO Center= 2.5D-17, 5.2D-15, 8.9D-02, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.275326 2 O s 34 0.275326 3 O s - 24 0.270961 2 O s 38 0.270961 3 O s - 48 0.256832 4 C s 5 -0.218623 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.375150D-01 Symmetry=b2 - MO Center= 4.4D-16, -5.3D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.335304 2 O s 38 -0.335304 3 O s - 20 0.329245 2 O s 34 -0.329245 3 O s - 50 -0.259863 4 C py 19 -0.151391 2 O s - 33 0.151391 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.837869D-01 Symmetry=a1 - MO Center= -6.2D-18, 8.5D-16, 1.6D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.354014 5 C s 66 0.308034 5 C s - 51 0.233276 4 C pz 61 -0.181067 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.053632D-01 Symmetry=a1 - MO Center= -2.0D-17, 9.8D-16, 1.1D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.276057 5 C pz 48 0.270675 4 C s - 24 -0.233605 2 O s 38 -0.233605 3 O s - 52 0.231713 4 C s 22 0.158292 2 O py - 36 -0.158292 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.417999D-01 Symmetry=b2 - MO Center= -9.6D-17, 8.2D-15, 1.1D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.320040 5 C py 50 0.256634 4 C py - 23 -0.197296 2 O pz 37 0.197296 3 O pz - 24 0.184677 2 O s 38 -0.184677 3 O s - 75 -0.162219 6 H s 77 0.162219 7 H s - 22 -0.154270 2 O py 36 -0.154270 3 O py - - Vector 15 Occ=1.000000D+00 E=-4.362339D-01 Symmetry=a1 - MO Center= -7.1D-16, -7.9D-15, 6.5D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.351657 4 C pz 22 -0.290720 2 O py - 36 0.290720 3 O py 65 -0.248084 5 C pz - 24 0.190596 2 O s 38 0.190596 3 O s - 26 -0.170069 2 O py 40 0.170069 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.988934D-01 Symmetry=b1 - MO Center= 4.3D-16, 1.6D-15, 2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.381993 4 C px 21 0.312336 2 O px - 35 0.312336 3 O px 53 0.201276 4 C px - 25 0.195630 2 O px 39 0.195630 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.882758D-01 Symmetry=b2 - MO Center= -4.5D-30, 1.3D-15, 1.2D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.314093 5 C py 50 -0.260761 4 C py - 22 0.233123 2 O py 36 0.233123 3 O py - 75 -0.187936 6 H s 77 0.187936 7 H s - 76 -0.179152 6 H s 78 0.179152 7 H s - 23 0.163814 2 O pz 37 -0.163814 3 O pz - - Vector 18 Occ=1.000000D+00 E=-2.661659D-01 Symmetry=a1 - MO Center= 6.2D-17, 1.5D-14, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.401437 2 O pz 37 0.401437 3 O pz - 27 0.283683 2 O pz 41 0.283683 3 O pz - 65 0.240968 5 C pz 66 -0.212570 5 C s - 6 -0.192954 1 Na s 51 -0.151807 4 C pz - - Vector 19 Occ=1.000000D+00 E=-2.543814D-01 Symmetry=a2 - MO Center= -3.2D-16, -1.6D-15, -2.9D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451872 2 O px 35 -0.451872 3 O px - 25 0.360717 2 O px 39 -0.360717 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.475279D-01 Symmetry=b2 - MO Center= -9.2D-17, -2.0D-14, 9.3D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.333233 2 O pz 37 0.333233 3 O pz - 22 0.322179 2 O py 36 0.322179 3 O py - 26 0.259381 2 O py 40 0.259381 3 O py - 27 -0.228193 2 O pz 41 0.228193 3 O pz - - Vector 21 Occ=0.000000D+00 E=-9.023962D-02 Symmetry=b1 - MO Center= -3.2D-17, -1.6D-15, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.483353 5 C px 63 0.450763 5 C px - 21 -0.215593 2 O px 35 -0.215593 3 O px - 25 -0.185310 2 O px 39 -0.185310 3 O px - 49 0.169973 4 C px - - Vector 22 Occ=0.000000D+00 E=-2.404505D-03 Symmetry=a1 - MO Center= -1.6D-15, 3.1D-15, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.146346 1 Na s 2 -0.195812 1 Na s - 66 -0.193031 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.010718D-02 Symmetry=b1 - MO Center= 6.9D-16, 6.9D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.028430 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.025720D-02 Symmetry=b2 - MO Center= -1.0D-16, 1.9D-15, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.086359 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.703929D-02 Symmetry=a1 - MO Center= 2.1D-16, -4.9D-15, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.231462 1 Na pz 10 0.481089 1 Na s - 6 -0.370327 1 Na s 9 -0.247861 1 Na pz - 66 -0.241783 5 C s 24 -0.177678 2 O s - 38 -0.177678 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.045972D-01 Symmetry=b1 - MO Center= 8.9D-17, 1.6D-16, 7.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.625680 4 C px 49 0.558969 4 C px - 67 -0.491899 5 C px 25 -0.326590 2 O px - 39 -0.326590 3 O px 21 -0.274179 2 O px - 35 -0.274179 3 O px 63 -0.273567 5 C px - 11 0.227832 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.351114D-01 Symmetry=a1 - MO Center= 1.1D-15, 6.8D-15, -2.9D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.956325 1 Na s 10 -1.693593 1 Na s - 9 -0.475030 1 Na pz 13 0.381674 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.649075D-01 Symmetry=a1 - MO Center= 1.4D-16, 5.1D-17, 2.3D+00, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.673418 5 C s 76 -1.418758 6 H s - 78 -1.418758 7 H s 69 0.828777 5 C pz - 10 0.297128 1 Na s 65 0.263162 5 C pz - 9 0.204373 1 Na pz 13 0.200835 1 Na pz - 62 0.174245 5 C s 55 0.160540 4 C pz - - Vector 29 Occ=0.000000D+00 E= 1.715018D-01 Symmetry=b2 - MO Center= 1.1D-16, -1.3D-15, 4.9D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.158012 6 H s 78 -1.158012 7 H s - 68 1.069865 5 C py 8 0.982481 1 Na py - 12 -0.554664 1 Na py 64 0.301451 5 C py - 4 -0.150427 1 Na py - - Vector 30 Occ=0.000000D+00 E= 1.789093D-01 Symmetry=b1 - MO Center= -1.3D-15, 6.4D-16, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.386671 1 Na px 11 -0.862225 1 Na px - 3 -0.222769 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.050799D-01 Symmetry=b2 - MO Center= 3.3D-18, -1.5D-15, 1.8D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.162000 6 H s 78 1.162000 7 H s - 8 1.086791 1 Na py 68 -1.040517 5 C py - 12 -0.652382 1 Na py 64 -0.307581 5 C py - 54 0.182606 4 C py 24 0.173979 2 O s - 38 -0.173979 3 O s 4 -0.158731 1 Na py - - Vector 32 Occ=0.000000D+00 E= 2.381773D-01 Symmetry=a1 - MO Center= -3.2D-16, -1.0D-14, -9.8D-01, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.583766 1 Na pz 66 -1.314694 5 C s - 52 1.097362 4 C s 6 1.071417 1 Na s - 55 0.850065 4 C pz 13 -0.786217 1 Na pz - 69 0.743106 5 C pz 10 -0.615947 1 Na s - 24 -0.368840 2 O s 38 -0.368840 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.905078D-01 Symmetry=a1 - MO Center= 1.0D-16, 1.3D-15, 1.1D+00, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.070378 4 C s 69 1.982078 5 C pz - 66 -1.716121 5 C s 55 1.209252 4 C pz - 9 -0.597745 1 Na pz 6 -0.379674 1 Na s - 27 -0.360806 2 O pz 41 -0.360806 3 O pz - 76 -0.291885 6 H s 78 -0.291885 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.721322D-01 Symmetry=a1 - MO Center= 6.5D-17, -4.0D-14, -9.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.926245 4 C pz 52 -1.443869 4 C s - 66 -1.033350 5 C s 24 1.012053 2 O s - 38 1.012053 3 O s 69 0.972209 5 C pz - 26 0.758599 2 O py 40 -0.758599 3 O py - 51 0.419018 4 C pz 9 0.351853 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.868207D-01 Symmetry=b2 - MO Center= 6.3D-18, 5.3D-14, 6.1D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.659385 4 C py 24 1.610420 2 O s - 38 -1.610420 3 O s 68 -1.042563 5 C py - 76 -0.797632 6 H s 78 0.797632 7 H s - 26 0.508048 2 O py 40 0.508048 3 O py - 27 0.467539 2 O pz 41 -0.467539 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.131819D-01 Symmetry=a2 - MO Center= -1.9D-17, 7.4D-17, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999885 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.209508D-01 Symmetry=b1 - MO Center= -8.7D-14, 4.3D-15, -1.7D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.970644 1 Na d 1 53 -0.243691 4 C px - 49 0.232194 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.210788D-01 Symmetry=a1 - MO Center= 8.8D-14, -1.2D-14, -1.5D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.921273 1 Na d 2 55 0.833541 4 C pz - 69 0.738222 5 C pz 66 -0.621304 5 C s - 24 0.376663 2 O s 38 0.376663 3 O s - 51 0.271399 4 C pz 26 0.268708 2 O py - 40 -0.268708 3 O py 16 0.246741 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.496445D-01 Symmetry=b2 - MO Center= 4.7D-17, -2.5D-14, -1.5D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.231517 1 Na d -1 54 -1.041058 4 C py - 8 0.509315 1 Na py 27 -0.454208 2 O pz - 41 0.454208 3 O pz 23 -0.248723 2 O pz - 37 0.248723 3 O pz 76 0.237140 6 H s - 78 -0.237140 7 H s 68 0.212816 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.996 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.964 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.956 0.955 1.000 0.966 0.998 1.000 0.965 0.960 1.000 0.990 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.994 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.994 1.000 1.000 0.998 1.000 0.999 1.000 0.989 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.995 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7544 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.17005569 - - moments of inertia (a.u.) - ------------------ - 688.867653027044 0.000000000000 0.000000000000 - 0.000000000000 538.152083765754 0.000000000000 - 0.000000000000 0.000000000000 150.715569261290 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.220699 -2.638569 0.657330 -0.239461 - - 2 2 0 0 -20.356640 -11.205160 -9.151481 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 -26.396029 -53.033552 -51.880716 78.518239 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.649818 -153.369233 -140.020576 287.739991 - - - Parallel integral file used 30 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = open shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 na 0.000000 0.000000 -3.594867 0.000000 0.000000 0.283994 - 2 o 0.000000 -2.124173 -0.024576 0.000000 0.029020 -0.136657 - 3 o 0.000000 2.124173 -0.024576 0.000000 -0.029020 -0.136657 - 4 c 0.000000 0.000000 1.105762 0.000000 0.000000 -0.009665 - 5 c 0.000000 0.000000 3.874849 0.000000 0.000000 -0.002294 - 6 h 0.000000 -1.778267 4.906814 0.000000 -0.001169 0.000639 - 7 h 0.000000 1.778267 4.906814 0.000000 0.001169 0.000639 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.59 | 9.91 | - ---------------------------------------- - | WALL | 0.59 | 9.91 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -390.21549453 -2.6D-03 0.09311 0.02785 0.00995 0.03818 94.7 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.19842 -0.09311 - 2 Stretch 1 3 2.19842 -0.09311 - 3 Stretch 1 4 2.48747 -0.08681 - 4 Stretch 2 4 1.27330 0.00674 - 5 Stretch 3 4 1.27330 0.00674 - 6 Stretch 4 5 1.46534 -0.00102 - 7 Stretch 5 6 1.08799 0.00133 - 8 Stretch 5 7 1.08799 0.00133 - 9 Bend 1 2 4 87.26795 -0.00886 - 10 Bend 1 3 4 87.26795 -0.00886 - 11 Bend 1 4 2 61.98118 -0.01480 - 12 Bend 1 4 3 61.98118 -0.01480 - 13 Bend 2 1 3 61.50174 0.04732 - 14 Bend 2 1 4 30.75087 0.02366 - 15 Bend 2 4 3 123.96237 -0.02960 - 16 Bend 2 4 5 118.01882 0.01480 - 17 Bend 3 1 4 30.75087 0.02366 - 18 Bend 3 4 5 118.01882 0.01480 - 19 Bend 4 5 6 120.12749 -0.00001 - 20 Bend 4 5 7 120.12749 -0.00001 - 21 Bend 6 5 7 119.74501 0.00002 - 22 Torsion 1 2 4 3 0.00000 0.00000 - 23 Torsion 1 2 4 5 180.00000 0.00000 - 24 Torsion 1 3 4 2 0.00000 0.00000 - 25 Torsion 1 3 4 5 180.00000 0.00000 - 26 Torsion 2 1 3 4 0.00000 0.00000 - 27 Torsion 2 1 4 3 180.00000 0.00000 - 28 Torsion 2 1 5 6 0.00000 0.00000 - 29 Torsion 2 1 5 7 180.00000 0.00000 - 30 Torsion 2 4 1 3 180.00000 0.00000 - 31 Torsion 2 4 5 6 0.00000 0.00000 - 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 - 34 Torsion 3 1 5 6 180.00000 0.00000 - 35 Torsion 3 1 5 7 0.00000 0.00000 - 36 Torsion 3 4 5 6 180.00000 0.00000 - 37 Torsion 3 4 5 7 0.00000 0.00000 - 38 Torsion 1 4 6 5 180.00000 0.00000 - 39 Torsion 1 4 7 5 180.00000 0.00000 - - Taking step in negative mode 1 eval=-2.2D+00 grad=-1.7D-01 step= 8.0D-02 - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.63161421 1.755 - 2 0.00000000 -2.13227924 -0.01353612 1.720 - 3 0.00000000 2.13227924 -0.01353612 1.720 - 4 0.00000000 0.00000000 1.11066848 2.000 - 5 0.00000000 0.00000000 3.88053424 2.000 - 6 0.00000000 -1.77645587 4.90885161 1.300 - 7 0.00000000 1.77645587 4.90885161 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 93.4 - Time prior to 1st pass: 93.4 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3624 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.207D+05 #integrals = 1.267D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19333 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1670165241 -5.62D+02 1.82D-03 2.29D-03 97.1 - 1.79D-03 2.20D-03 - d= 0,ls=0.0,diis 2 -390.1694259931 -2.41D-03 4.69D-04 1.63D-03 98.4 - 4.49D-04 1.59D-03 - d= 0,ls=0.0,diis 3 -390.1699639779 -5.38D-04 1.43D-04 3.26D-04 99.8 - 1.40D-04 3.22D-04 - d= 0,ls=0.0,diis 4 -390.1700699509 -1.06D-04 4.78D-05 4.14D-05 101.1 - 4.70D-05 3.97D-05 - d= 0,ls=0.0,diis 5 -390.1700868441 -1.69D-05 1.11D-05 1.24D-06 102.4 - 1.06D-05 1.12D-06 - d= 0,ls=0.0,diis 6 -390.1700874457 -6.02D-07 2.24D-06 1.76D-08 103.7 - 1.99D-06 1.33D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2095496004 -3.95D-02 1.54D-03 2.31D-03 105.5 - 1.53D-03 2.26D-03 - d= 0,ls=0.0,diis 2 -390.2125768699 -3.03D-03 3.71D-04 8.39D-04 107.3 - 3.55D-04 8.15D-04 - d= 0,ls=0.0,diis 3 -390.2127869455 -2.10D-04 1.42D-04 3.54D-04 109.2 - 1.38D-04 3.47D-04 - d= 0,ls=0.0,diis 4 -390.2129074435 -1.20D-04 4.24D-05 3.44D-05 111.0 - 4.22D-05 3.38D-05 - d= 0,ls=0.0,diis 5 -390.2129216491 -1.42D-05 8.98D-06 9.13D-07 112.8 - 7.96D-06 7.70D-07 - d= 0,ls=0.0,diis 6 -390.2129220940 -4.45D-07 1.58D-06 1.76D-08 114.6 - 1.55D-06 1.65D-08 - - - Total DFT energy = -390.212922093960 - One electron energy = -882.121871049570 - Coulomb energy = 363.564422101525 - Exchange-Corr. energy = -43.351414298666 - Nuclear repulsion energy = 171.364117550165 - - Numeric. integr. density = 40.999999512065 - - Total iterative time = 21.2s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1700874457 - sol phase energy = -390.2129220940 - (electrostatic) solvation energy = 0.0428346482 ( 26.88 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.177858D+00 Symmetry=a1 - MO Center= 6.8D-18, -8.0D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026619 1 Na s 1 -0.246110 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.112186D+00 Symmetry=a1 - MO Center= -1.7D-16, 4.3D-16, -1.8D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.974985 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110611D+00 Symmetry=b1 - MO Center= 9.8D-17, -6.4D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995932 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109582D+00 Symmetry=b2 - MO Center= 5.7D-17, -2.5D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994204 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.025660D+00 Symmetry=a1 - MO Center= -8.6D-18, 2.5D-16, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.277947 2 O s 34 0.277947 3 O s - 24 0.271714 2 O s 38 0.271714 3 O s - 48 0.254762 4 C s 5 -0.199584 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.361362D-01 Symmetry=b2 - MO Center= 5.1D-16, 7.9D-16, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.336852 2 O s 38 -0.336852 3 O s - 20 0.330891 2 O s 34 -0.330891 3 O s - 50 -0.256855 4 C py 19 -0.151725 2 O s - 33 0.151725 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.131814D-01 Symmetry=a1 - MO Center= 1.5D-16, -1.3D-15, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.375803 5 C s 66 0.372300 5 C s - 51 0.215661 4 C pz 61 -0.191272 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.088559D-01 Symmetry=a1 - MO Center= -1.3D-16, 3.0D-15, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.305766 5 C pz 48 -0.270536 4 C s - 52 -0.243838 4 C s 24 0.224240 2 O s - 38 0.224240 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.436001D-01 Symmetry=b2 - MO Center= 2.7D-16, 3.7D-14, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.368469 5 C py 50 0.222699 4 C py - 75 -0.177043 6 H s 77 0.177043 7 H s - 23 -0.171774 2 O pz 37 0.171774 3 O pz - 68 0.169162 5 C py 24 0.167900 2 O s - 38 -0.167900 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.349391D-01 Symmetry=a1 - MO Center= -8.5D-16, -3.5D-14, 5.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.343403 4 C pz 22 -0.300620 2 O py - 36 0.300620 3 O py 65 -0.239240 5 C pz - 24 0.202249 2 O s 38 0.202249 3 O s - 26 -0.174526 2 O py 40 0.174526 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.075304D-01 Symmetry=b1 - MO Center= 3.9D-16, -6.0D-16, 4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365763 4 C px 21 0.304231 2 O px - 35 0.304231 3 O px 25 0.187702 2 O px - 39 0.187702 3 O px 53 0.186629 4 C px - 63 0.169181 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.873744D-01 Symmetry=b2 - MO Center= -1.1D-15, -1.1D-15, 8.6D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.291903 4 C py 64 -0.280544 5 C py - 22 -0.253752 2 O py 36 -0.253752 3 O py - 23 -0.185809 2 O pz 37 0.185809 3 O pz - 75 0.160151 6 H s 77 -0.160151 7 H s - 26 -0.151797 2 O py 40 -0.151797 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.644576D-01 Symmetry=a1 - MO Center= -2.5D-17, 1.3D-14, 2.3D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.404120 2 O pz 37 0.404120 3 O pz - 27 0.282023 2 O pz 41 0.282023 3 O pz - 65 0.243573 5 C pz 66 -0.235883 5 C s - 6 -0.185786 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.643404D-01 Symmetry=a2 - MO Center= 4.3D-17, 5.9D-15, 3.4D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456356 2 O px 35 -0.456356 3 O px - 25 0.356311 2 O px 39 -0.356311 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.442264D-01 Symmetry=b2 - MO Center= 4.2D-17, -1.7D-14, 9.3D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.338189 2 O pz 37 0.338189 3 O pz - 22 0.317824 2 O py 36 0.317824 3 O py - 26 0.257597 2 O py 40 0.257597 3 O py - 27 -0.229473 2 O pz 41 0.229473 3 O pz - 54 0.150353 4 C py - - Vector 21 Occ=1.000000D+00 E=-2.289087D-01 Symmetry=b1 - MO Center= -5.9D-17, -6.5D-15, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.550239 5 C px 67 0.469032 5 C px - 21 -0.207065 2 O px 35 -0.207065 3 O px - 25 -0.155201 2 O px 39 -0.155201 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.082503D-03 Symmetry=a1 - MO Center= 8.0D-17, -9.4D-17, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.146130 1 Na s 2 -0.196921 1 Na s - 66 -0.194182 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.011812D-02 Symmetry=b1 - MO Center= 4.4D-15, 2.3D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.022004 1 Na px 49 -0.153588 4 C px - 53 -0.153456 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.126715D-02 Symmetry=b2 - MO Center= 8.8D-18, 2.9D-17, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.091578 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.666964D-02 Symmetry=a1 - MO Center= -5.2D-15, 1.5D-16, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227893 1 Na pz 10 0.474791 1 Na s - 6 -0.368005 1 Na s 9 -0.245828 1 Na pz - 66 -0.241928 5 C s 24 -0.176544 2 O s - 38 -0.176544 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.434536D-02 Symmetry=b1 - MO Center= -1.3D-15, 7.3D-16, 5.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.638743 4 C px 49 0.575993 4 C px - 67 -0.360461 5 C px 25 -0.341164 2 O px - 39 -0.341164 3 O px 21 -0.298341 2 O px - 35 -0.298341 3 O px 11 0.252276 1 Na px - 63 -0.231881 5 C px 7 -0.155845 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.350614D-01 Symmetry=a1 - MO Center= 2.5D-15, 1.0D-17, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.956371 1 Na s 10 -1.691163 1 Na s - 9 -0.470721 1 Na pz 13 0.384369 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.549093D-01 Symmetry=a1 - MO Center= -3.5D-16, -3.3D-16, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.788722 5 C s 76 -1.404690 6 H s - 78 -1.404690 7 H s 69 0.702877 5 C pz - 10 0.353499 1 Na s 13 0.248977 1 Na pz - 65 0.249273 5 C pz 6 -0.178454 1 Na s - 62 0.173649 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.713530D-01 Symmetry=b2 - MO Center= 5.6D-19, 6.0D-16, 8.6D-01, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.256608 6 H s 78 -1.256608 7 H s - 68 1.153287 5 C py 8 0.885016 1 Na py - 12 -0.491416 1 Na py 64 0.326294 5 C py - 54 -0.174088 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.786624D-01 Symmetry=b1 - MO Center= 2.7D-16, -3.0D-17, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.384679 1 Na px 11 -0.861219 1 Na px - 3 -0.222929 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.041346D-01 Symmetry=b2 - MO Center= -1.3D-17, -1.2D-16, -3.7D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.157829 1 Na py 76 -1.060602 6 H s - 78 1.060602 7 H s 68 -0.940160 5 C py - 12 -0.690504 1 Na py 64 -0.281300 5 C py - 4 -0.171471 1 Na py 24 0.171136 2 O s - 38 -0.171136 3 O s 54 0.165957 4 C py - - Vector 32 Occ=0.000000D+00 E= 2.357780D-01 Symmetry=a1 - MO Center= -3.7D-16, -7.3D-15, -8.7D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.531268 1 Na pz 66 -1.304757 5 C s - 52 1.288588 4 C s 6 1.008772 1 Na s - 55 0.934540 4 C pz 69 0.924580 5 C pz - 13 -0.742976 1 Na pz 10 -0.567880 1 Na s - 24 -0.364466 2 O s 38 -0.364466 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.849124D-01 Symmetry=a1 - MO Center= -1.8D-16, 1.1D-15, 9.6D-01, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.911143 4 C s 69 1.942206 5 C pz - 66 -1.562684 5 C s 55 1.183046 4 C pz - 9 -0.681613 1 Na pz 6 -0.434790 1 Na s - 27 -0.357021 2 O pz 41 -0.357021 3 O pz - 76 -0.356123 6 H s 78 -0.356123 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.717173D-01 Symmetry=a1 - MO Center= -4.4D-17, -6.3D-17, -7.3D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.885933 4 C pz 52 -1.486637 4 C s - 24 1.012407 2 O s 38 1.012407 3 O s - 66 -0.989399 5 C s 69 0.945666 5 C pz - 26 0.762876 2 O py 40 -0.762876 3 O py - 51 0.424127 4 C pz 9 0.341793 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.891228D-01 Symmetry=b2 - MO Center= 8.7D-17, -7.5D-15, 6.2D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.659270 4 C py 24 1.605490 2 O s - 38 -1.605490 3 O s 68 -1.011553 5 C py - 76 -0.774826 6 H s 78 0.774826 7 H s - 26 0.509571 2 O py 40 0.509571 3 O py - 27 0.465610 2 O pz 41 -0.465610 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.150958D-01 Symmetry=a2 - MO Center= -6.1D-17, 1.2D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998964 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.204091D-01 Symmetry=b1 - MO Center= 1.5D-15, 3.9D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.969050 1 Na d 1 53 -0.237889 4 C px - 49 0.227919 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.238367D-01 Symmetry=a1 - MO Center= -8.9D-16, -5.9D-15, -1.6D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.928237 1 Na d 2 55 0.761175 4 C pz - 69 0.690712 5 C pz 66 -0.567080 5 C s - 24 0.342857 2 O s 38 0.342857 3 O s - 16 0.255375 1 Na d 0 51 0.246145 4 C pz - 26 0.243565 2 O py 40 -0.243565 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.416589D-01 Symmetry=b1 - MO Center= 2.1D-16, 2.0D-17, 1.8D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.011800 5 C px 63 0.980248 5 C px - 49 0.363953 4 C px 53 -0.252771 4 C px - 11 0.152483 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.177856D+00 Symmetry=a1 - MO Center= 3.3D-17, 2.9D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026620 1 Na s 1 -0.246110 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.112077D+00 Symmetry=a1 - MO Center= -1.0D-15, -1.6D-15, -1.9D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.976377 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110573D+00 Symmetry=b1 - MO Center= 8.1D-16, 1.9D-18, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995930 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109581D+00 Symmetry=b2 - MO Center= -3.8D-17, 8.4D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994270 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.022103D+00 Symmetry=a1 - MO Center= -1.5D-17, 5.2D-15, 1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.276518 2 O s 34 0.276518 3 O s - 24 0.271228 2 O s 38 0.271228 3 O s - 48 0.257890 4 C s 5 -0.192814 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.314846D-01 Symmetry=b2 - MO Center= -2.9D-16, -4.4D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.335412 2 O s 38 -0.335412 3 O s - 20 0.329103 2 O s 34 -0.329103 3 O s - 50 -0.259667 4 C py 19 -0.151269 2 O s - 33 0.151269 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.807535D-01 Symmetry=a1 - MO Center= -2.2D-16, 4.0D-16, 1.6D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355070 5 C s 66 0.307799 5 C s - 51 0.231657 4 C pz 61 -0.181744 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.007197D-01 Symmetry=a1 - MO Center= -2.8D-18, 1.2D-15, 1.2D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.284477 5 C pz 48 0.270765 4 C s - 52 0.234092 4 C s 24 -0.229977 2 O s - 38 -0.229977 3 O s 22 0.151804 2 O py - 36 -0.151804 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.370025D-01 Symmetry=b2 - MO Center= -6.4D-16, 7.3D-14, 1.2D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.340942 5 C py 50 0.238934 4 C py - 23 -0.182877 2 O pz 37 0.182877 3 O pz - 24 0.180499 2 O s 38 -0.180499 3 O s - 75 -0.175012 6 H s 77 0.175012 7 H s - - Vector 15 Occ=1.000000D+00 E=-4.309389D-01 Symmetry=a1 - MO Center= -2.6D-16, -7.6D-14, 6.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.349708 4 C pz 22 -0.294041 2 O py - 36 0.294041 3 O py 65 -0.241168 5 C pz - 24 0.196045 2 O s 38 0.196045 3 O s - 26 -0.171766 2 O py 40 0.171766 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.934958D-01 Symmetry=b1 - MO Center= 3.4D-16, -6.8D-15, 2.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.382179 4 C px 21 0.310801 2 O px - 35 0.310801 3 O px 53 0.204917 4 C px - 25 0.194595 2 O px 39 0.194595 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.833701D-01 Symmetry=b2 - MO Center= 2.3D-30, 5.8D-15, 1.0D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 -0.290650 5 C py 50 0.279246 4 C py - 22 -0.245631 2 O py 36 -0.245631 3 O py - 75 0.176422 6 H s 77 -0.176422 7 H s - 23 -0.174037 2 O pz 37 0.174037 3 O pz - 76 0.173285 6 H s 78 -0.173285 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.589053D-01 Symmetry=a1 - MO Center= -1.8D-17, 1.4D-14, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403583 2 O pz 37 0.403583 3 O pz - 27 0.281779 2 O pz 41 0.281779 3 O pz - 65 0.239724 5 C pz 66 -0.225076 5 C s - 6 -0.190933 1 Na s 51 -0.151433 4 C pz - - Vector 19 Occ=1.000000D+00 E=-2.487529D-01 Symmetry=a2 - MO Center= 8.9D-16, 6.6D-15, 3.8D-03, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451422 2 O px 35 -0.451422 3 O px - 25 0.361270 2 O px 39 -0.361270 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.420239D-01 Symmetry=b2 - MO Center= -1.5D-17, -2.0D-14, 9.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.337262 2 O pz 37 0.337262 3 O pz - 22 0.317330 2 O py 36 0.317330 3 O py - 26 0.257864 2 O py 40 0.257864 3 O py - 27 -0.229563 2 O pz 41 0.229563 3 O pz - 54 0.150039 4 C py - - Vector 21 Occ=0.000000D+00 E=-8.750056D-02 Symmetry=b1 - MO Center= 5.2D-17, 2.9D-17, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.487414 5 C px 63 0.451140 5 C px - 21 -0.215754 2 O px 35 -0.215754 3 O px - 25 -0.184758 2 O px 39 -0.184758 3 O px - 49 0.164777 4 C px - - Vector 22 Occ=0.000000D+00 E=-1.757468D-03 Symmetry=a1 - MO Center= 5.6D-15, 1.4D-14, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.145729 1 Na s 2 -0.196542 1 Na s - 66 -0.183620 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.045373D-02 Symmetry=b1 - MO Center= -5.4D-15, -3.2D-19, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.031456 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.133901D-02 Symmetry=b2 - MO Center= -1.0D-17, -2.2D-14, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.091665 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.739420D-02 Symmetry=a1 - MO Center= -1.4D-16, 8.4D-15, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.232119 1 Na pz 10 0.489081 1 Na s - 6 -0.370365 1 Na s 9 -0.246023 1 Na pz - 66 -0.239951 5 C s 24 -0.179449 2 O s - 38 -0.179449 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.076849D-01 Symmetry=b1 - MO Center= 1.3D-15, 1.1D-15, 7.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.627353 4 C px 49 0.559500 4 C px - 67 -0.489840 5 C px 25 -0.328374 2 O px - 39 -0.328374 3 O px 21 -0.276085 2 O px - 35 -0.276085 3 O px 63 -0.270222 5 C px - 11 0.216413 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.351339D-01 Symmetry=a1 - MO Center= -2.8D-16, 1.1D-14, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.954974 1 Na s 10 -1.693590 1 Na s - 9 -0.477146 1 Na pz 13 0.382969 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.660773D-01 Symmetry=a1 - MO Center= 1.3D-16, -2.5D-16, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.688579 5 C s 76 -1.424704 6 H s - 78 -1.424704 7 H s 69 0.828562 5 C pz - 10 0.293203 1 Na s 65 0.263736 5 C pz - 13 0.204391 1 Na pz 9 0.188706 1 Na pz - 62 0.172940 5 C s 55 0.153887 4 C pz - - Vector 29 Occ=0.000000D+00 E= 1.740580D-01 Symmetry=b2 - MO Center= 3.4D-30, -8.6D-15, 5.1D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.180010 6 H s 78 -1.180010 7 H s - 68 1.093002 5 C py 8 0.969439 1 Na py - 12 -0.542645 1 Na py 64 0.304728 5 C py - 54 -0.164196 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.794146D-01 Symmetry=b1 - MO Center= -1.1D-15, 2.3D-16, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.385602 1 Na px 11 -0.861653 1 Na px - 3 -0.222902 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.063837D-01 Symmetry=b2 - MO Center= -6.6D-16, -2.1D-15, -3.2D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.156901 6 H s 78 1.156901 7 H s - 8 1.088114 1 Na py 68 -1.035100 5 C py - 12 -0.650741 1 Na py 64 -0.304274 5 C py - 54 0.178678 4 C py 24 0.164765 2 O s - 38 -0.164765 3 O s 4 -0.160671 1 Na py - - Vector 32 Occ=0.000000D+00 E= 2.402435D-01 Symmetry=a1 - MO Center= -6.7D-16, -7.7D-15, -1.0D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.571299 1 Na pz 66 -1.255862 5 C s - 6 1.055613 1 Na s 52 1.047329 4 C s - 55 0.799399 4 C pz 13 -0.783195 1 Na pz - 69 0.699784 5 C pz 10 -0.609639 1 Na s - 24 -0.355922 2 O s 38 -0.355922 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.917294D-01 Symmetry=a1 - MO Center= -8.3D-17, -5.2D-16, 1.2D+00, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.097240 4 C s 69 1.997512 5 C pz - 66 -1.747879 5 C s 55 1.227398 4 C pz - 9 -0.552865 1 Na pz 27 -0.355415 2 O pz - 41 -0.355415 3 O pz 6 -0.335513 1 Na s - 76 -0.281115 6 H s 78 -0.281115 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.725386D-01 Symmetry=a1 - MO Center= 3.6D-17, 3.4D-16, -5.6D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.923219 4 C pz 52 -1.402688 4 C s - 66 -1.044866 5 C s 24 1.002495 2 O s - 38 1.002495 3 O s 69 0.990748 5 C pz - 26 0.756997 2 O py 40 -0.756997 3 O py - 51 0.426103 4 C pz 9 0.342433 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.901773D-01 Symmetry=b2 - MO Center= 4.2D-18, -1.1D-15, 6.3D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.670276 4 C py 24 1.612070 2 O s - 38 -1.612070 3 O s 68 -1.037012 5 C py - 76 -0.791704 6 H s 78 0.791704 7 H s - 26 0.510482 2 O py 40 0.510482 3 O py - 27 0.465592 2 O pz 41 -0.465592 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.154026D-01 Symmetry=a2 - MO Center= 4.7D-16, 1.5D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999551 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.213018D-01 Symmetry=b1 - MO Center= 4.4D-15, 2.9D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.968582 1 Na d 1 53 -0.243590 4 C px - 49 0.231358 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.241708D-01 Symmetry=a1 - MO Center= -3.9D-15, -1.3D-14, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.927178 1 Na d 2 55 0.788532 4 C pz - 69 0.703064 5 C pz 66 -0.590321 5 C s - 24 0.352049 2 O s 38 0.352049 3 O s - 16 0.253300 1 Na d 0 51 0.253093 4 C pz - 26 0.250245 2 O py 40 -0.250245 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.519007D-01 Symmetry=b2 - MO Center= 1.3D-16, -1.3D-14, -1.5D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.217159 1 Na d -1 54 -1.027233 4 C py - 8 0.498816 1 Na py 27 -0.445672 2 O pz - 41 0.445672 3 O pz 23 -0.246547 2 O pz - 37 0.246547 3 O pz 76 0.233704 6 H s - 78 -0.233704 7 H s 68 0.212792 5 C py + 15 1.252871 1 Na d -1 54 -0.958216 4 C py + 8 0.549162 1 Na py 27 -0.458644 2 O pz + 41 0.458644 3 O pz 23 -0.242682 2 O pz + 37 0.242682 3 O pz 76 0.219117 6 H s + 78 -0.219117 7 H s 68 0.183239 5 C py alpha - beta orbital overlaps @@ -4282,966 +2356,12 @@ task dft optimize alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.964 1.000 + overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.966 1.000 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.973 0.972 1.000 0.966 0.998 1.000 0.979 0.971 1.000 0.987 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.993 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.993 1.000 1.000 0.998 1.000 0.999 1.000 0.989 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7545 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.17450578 - - moments of inertia (a.u.) - ------------------ - 696.625844314255 0.000000000000 0.000000000000 - 0.000000000000 544.819477650950 0.000000000000 - 0.000000000000 0.000000000000 151.806366663305 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.345817 -2.625947 0.679545 -0.399415 - - 2 2 0 0 -20.393876 -11.223776 -9.170101 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 -26.365362 -53.294383 -52.128407 79.057427 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.592182 -155.016974 -141.599410 291.024202 - - - Parallel integral file used 30 records with 0 large values - - Line search: - step= 1.00 grad=-1.4D-02 hess= 1.7D-02 energy= -390.212922 mode=bracket - new step= 0.42 predicted energy= -390.218446 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.91053081 - 2 o 8.0000 0.00000000 -1.12588588 -0.01054159 - 3 o 8.0000 0.00000000 1.12588588 -0.01054159 - 4 c 6.0000 0.00000000 0.00000000 0.58624169 - 5 c 6.0000 0.00000000 0.00000000 2.05175352 - 6 h 1.0000 0.00000000 -0.94061401 2.59703063 - 7 h 1.0000 0.00000000 0.94061401 2.59703063 - - Atomic Mass - ----------- - - na 22.989800 - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 171.7951713872 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.3070273860 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 4 5 6 - - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.61037972 1.755 - 2 0.00000000 -2.12761582 -0.01992072 1.720 - 3 0.00000000 2.12761582 -0.01992072 1.720 - 4 0.00000000 0.00000000 1.10783616 2.000 - 5 0.00000000 0.00000000 3.87725194 2.000 - 6 0.00000000 -1.77750273 4.90767628 1.300 - 7 0.00000000 1.77750273 4.90767628 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 114.8 - Time prior to 1st pass: 114.8 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3624 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.208D+05 #integrals = 1.268D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19333 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1670035125 -5.62D+02 1.76D-03 2.69D-03 118.4 - 1.76D-03 2.61D-03 - d= 0,ls=0.0,diis 2 -390.1697162491 -2.71D-03 4.54D-04 1.15D-03 119.8 - 4.38D-04 1.10D-03 - d= 0,ls=0.0,diis 3 -390.1701191268 -4.03D-04 1.38D-04 2.39D-04 121.2 - 1.33D-04 2.35D-04 - d= 0,ls=0.0,diis 4 -390.1701946319 -7.55D-05 4.67D-05 4.71D-05 122.5 - 4.63D-05 4.69D-05 - d= 0,ls=0.0,diis 5 -390.1702120222 -1.74D-05 1.30D-05 1.80D-06 123.9 - 1.17D-05 1.51D-06 - d= 0,ls=0.0,diis 6 -390.1702128816 -8.59D-07 1.97D-06 1.24D-08 125.2 - 2.06D-06 1.52D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2078126820 -3.76D-02 1.53D-03 2.49D-03 127.2 - 1.52D-03 2.44D-03 - d= 0,ls=0.0,diis 2 -390.2109347860 -3.12D-03 3.68D-04 7.15D-04 129.2 - 3.50D-04 6.84D-04 - d= 0,ls=0.0,diis 3 -390.2111312694 -1.96D-04 1.38D-04 2.85D-04 131.1 - 1.34D-04 2.80D-04 - d= 0,ls=0.0,diis 4 -390.2112274309 -9.62D-05 4.28D-05 3.77D-05 133.1 - 4.27D-05 3.74D-05 - d= 0,ls=0.0,diis 5 -390.2112422350 -1.48D-05 9.48D-06 1.08D-06 135.1 - 8.38D-06 9.13D-07 - d= 0,ls=0.0,diis 6 -390.2112427299 -4.95D-07 1.58D-06 1.59D-08 137.0 - 1.57D-06 1.52D-08 - - - Total DFT energy = -390.211242729917 - One electron energy = -882.878812405132 - Coulomb energy = 363.982482695241 - Exchange-Corr. energy = -43.354148465609 - Nuclear repulsion energy = 171.795171387170 - - Numeric. integr. density = 40.999998961377 - - Total iterative time = 22.2s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1702128816 - sol phase energy = -390.2112427299 - (electrostatic) solvation energy = 0.0410298483 ( 25.75 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.175869D+00 Symmetry=a1 - MO Center= -1.4D-17, 7.3D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026581 1 Na s 1 -0.246106 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.110429D+00 Symmetry=a1 - MO Center= 7.7D-16, -1.7D-15, -1.8D+00, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.973191 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.108668D+00 Symmetry=b1 - MO Center= -6.8D-16, 1.3D-16, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995900 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.107583D+00 Symmetry=b2 - MO Center= -2.1D-17, 1.2D-15, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994063 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.024375D+00 Symmetry=a1 - MO Center= -1.6D-17, -3.9D-15, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.277245 2 O s 34 0.277245 3 O s - 24 0.270601 2 O s 38 0.270601 3 O s - 48 0.254700 4 C s 5 -0.207786 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.342349D-01 Symmetry=b2 - MO Center= 2.0D-16, 3.5D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.336558 2 O s 38 -0.336558 3 O s - 20 0.330644 2 O s 34 -0.330644 3 O s - 50 -0.257485 4 C py 19 -0.151668 2 O s - 33 0.151668 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.122211D-01 Symmetry=a1 - MO Center= 4.3D-17, -1.6D-15, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.375959 5 C s 66 0.372631 5 C s - 51 0.215769 4 C pz 61 -0.191396 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.070282D-01 Symmetry=a1 - MO Center= 5.9D-17, -6.1D-17, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.309237 5 C pz 48 -0.269537 4 C s - 52 -0.244743 4 C s 24 0.222287 2 O s - 38 0.222287 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.418802D-01 Symmetry=b2 - MO Center= -3.5D-16, -2.2D-14, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.373516 5 C py 50 0.217515 4 C py - 75 -0.180033 6 H s 77 0.180033 7 H s - 68 0.170523 5 C py 23 -0.167993 2 O pz - 37 0.167993 3 O pz 24 0.167011 2 O s - 38 -0.167011 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.334042D-01 Symmetry=a1 - MO Center= 6.5D-19, 2.0D-14, 5.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.341607 4 C pz 22 -0.302384 2 O py - 36 0.302384 3 O py 65 -0.235365 5 C pz - 24 0.205250 2 O s 38 0.205250 3 O s - 26 -0.175339 2 O py 40 0.175339 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.064453D-01 Symmetry=b1 - MO Center= 1.9D-17, 2.5D-15, 4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365871 4 C px 21 0.303577 2 O px - 35 0.303577 3 O px 25 0.187023 2 O px - 39 0.187023 3 O px 53 0.187107 4 C px - 63 0.169774 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.851774D-01 Symmetry=b2 - MO Center= 3.2D-16, 5.7D-15, 8.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.296656 4 C py 64 -0.273137 5 C py - 22 -0.255899 2 O py 36 -0.255899 3 O py - 23 -0.189520 2 O pz 37 0.189520 3 O pz - 75 0.156776 6 H s 77 -0.156776 7 H s - 26 -0.151962 2 O py 40 -0.151962 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.622849D-01 Symmetry=a2 - MO Center= -1.9D-16, 4.7D-15, 2.3D-04, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456221 2 O px 35 -0.456221 3 O px - 25 0.356528 2 O px 39 -0.356528 3 O px - - Vector 19 Occ=1.000000D+00 E=-2.621078D-01 Symmetry=a1 - MO Center= -1.5D-17, 1.7D-14, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.404807 2 O pz 37 0.404807 3 O pz - 27 0.281081 2 O pz 41 0.281081 3 O pz - 65 0.243308 5 C pz 66 -0.242057 5 C s - 6 -0.185035 1 Na s - - Vector 20 Occ=1.000000D+00 E=-2.419032D-01 Symmetry=b2 - MO Center= -2.8D-16, -1.9D-14, 9.0D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.337995 2 O pz 37 0.337995 3 O pz - 22 0.318242 2 O py 36 0.318242 3 O py - 26 0.259129 2 O py 40 0.259129 3 O py - 27 -0.228568 2 O pz 41 0.228568 3 O pz - 54 0.153454 4 C py - - Vector 21 Occ=1.000000D+00 E=-2.281530D-01 Symmetry=b1 - MO Center= -7.9D-18, -8.8D-15, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.550214 5 C px 67 0.469783 5 C px - 21 -0.206766 2 O px 35 -0.206766 3 O px - 25 -0.154633 2 O px 39 -0.154633 3 O px - - Vector 22 Occ=0.000000D+00 E=-1.540490D-03 Symmetry=a1 - MO Center= 1.6D-15, 3.5D-15, -2.3D+00, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.150367 1 Na s 2 -0.196348 1 Na s - 66 -0.193627 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.031907D-02 Symmetry=b1 - MO Center= -2.1D-15, 7.5D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.024206 1 Na px 49 -0.150971 4 C px - 53 -0.150836 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.179787D-02 Symmetry=b2 - MO Center= -8.8D-17, -9.3D-15, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.095472 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.674264D-02 Symmetry=a1 - MO Center= 1.7D-15, 9.3D-16, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.228889 1 Na pz 10 0.483057 1 Na s - 6 -0.373908 1 Na s 9 -0.250025 1 Na pz - 66 -0.242454 5 C s 24 -0.174781 2 O s - 38 -0.174781 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.637474D-02 Symmetry=b1 - MO Center= -1.7D-16, 1.2D-15, 5.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.641427 4 C px 49 0.576050 4 C px - 67 -0.360732 5 C px 25 -0.341823 2 O px - 39 -0.341823 3 O px 21 -0.298499 2 O px - 35 -0.298499 3 O px 11 0.250538 1 Na px - 63 -0.231183 5 C px 7 -0.161286 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.355826D-01 Symmetry=a1 - MO Center= -3.0D-15, 8.4D-15, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.945569 1 Na s 10 -1.683751 1 Na s - 9 -0.488617 1 Na pz 13 0.391739 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.548968D-01 Symmetry=a1 - MO Center= -7.0D-17, -2.2D-14, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.783091 5 C s 76 -1.403641 6 H s - 78 -1.403641 7 H s 69 0.704895 5 C pz - 10 0.348461 1 Na s 13 0.252420 1 Na pz - 65 0.249766 5 C pz 62 0.173311 5 C s - 6 -0.168527 1 Na s - - Vector 29 Occ=0.000000D+00 E= 1.720172D-01 Symmetry=b2 - MO Center= -3.7D-16, 1.2D-14, 9.7D-01, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.281401 6 H s 78 -1.281401 7 H s - 68 1.178038 5 C py 8 0.858354 1 Na py - 12 -0.470453 1 Na py 64 0.333487 5 C py - 54 -0.189099 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.793637D-01 Symmetry=b1 - MO Center= 1.9D-15, 9.4D-16, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.384957 1 Na px 11 -0.859150 1 Na px - 3 -0.223014 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.051569D-01 Symmetry=b2 - MO Center= -9.5D-16, 8.8D-15, -4.8D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.179371 1 Na py 76 -1.026460 6 H s - 78 1.026460 7 H s 68 -0.907170 5 C py - 12 -0.698691 1 Na py 64 -0.273371 5 C py - 4 -0.174271 1 Na py 24 0.168558 2 O s - 38 -0.168558 3 O s 54 0.151670 4 C py - - Vector 32 Occ=0.000000D+00 E= 2.371212D-01 Symmetry=a1 - MO Center= -8.4D-16, -3.8D-15, -8.3D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.533397 1 Na pz 66 -1.320444 5 C s - 52 1.299136 4 C s 6 1.033626 1 Na s - 55 0.951809 4 C pz 69 0.942028 5 C pz - 13 -0.737913 1 Na pz 10 -0.578832 1 Na s - 24 -0.370529 2 O s 38 -0.370529 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.865664D-01 Symmetry=a1 - MO Center= 2.6D-16, -2.7D-16, 9.5D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.902676 4 C s 69 1.947157 5 C pz - 66 -1.562803 5 C s 55 1.189218 4 C pz - 9 -0.690593 1 Na pz 6 -0.452323 1 Na s - 27 -0.358788 2 O pz 41 -0.358788 3 O pz - 76 -0.359490 6 H s 78 -0.359490 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.753685D-01 Symmetry=a1 - MO Center= -1.1D-16, -5.9D-14, -8.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.888041 4 C pz 52 -1.523841 4 C s - 24 1.024139 2 O s 38 1.024139 3 O s - 66 -0.982450 5 C s 69 0.938477 5 C pz - 26 0.768758 2 O py 40 -0.768758 3 O py - 51 0.421253 4 C pz 9 0.347726 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.909749D-01 Symmetry=b2 - MO Center= 3.5D-17, 7.4D-14, 6.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.668382 4 C py 24 1.609841 2 O s - 38 -1.609841 3 O s 68 -1.011184 5 C py - 76 -0.775381 6 H s 78 0.775381 7 H s - 26 0.505816 2 O py 40 0.505816 3 O py - 27 0.468489 2 O pz 41 -0.468489 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.166895D-01 Symmetry=a2 - MO Center= 1.5D-15, 7.7D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999804 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.220742D-01 Symmetry=b1 - MO Center= -3.7D-16, 2.9D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.970932 1 Na d 1 53 -0.238344 4 C px - 49 0.228771 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.260739D-01 Symmetry=a1 - MO Center= 8.4D-16, -6.6D-15, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.929209 1 Na d 2 55 0.785295 4 C pz - 69 0.698977 5 C pz 66 -0.579999 5 C s - 24 0.356858 2 O s 38 0.356858 3 O s - 16 0.259113 1 Na d 0 26 0.246934 2 O py - 40 -0.246934 3 O py 51 0.242264 4 C pz - - Vector 39 Occ=0.000000D+00 E= 5.421329D-01 Symmetry=b1 - MO Center= 1.7D-16, 2.7D-16, 1.8D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.013102 5 C px 63 0.980975 5 C px - 49 0.362620 4 C px 53 -0.250518 4 C px - 11 0.152907 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.175866D+00 Symmetry=a1 - MO Center= -9.3D-18, 2.0D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026582 1 Na s 1 -0.246106 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.110310D+00 Symmetry=a1 - MO Center= 4.9D-16, 4.3D-16, -1.8D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.974702 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.108629D+00 Symmetry=b1 - MO Center= -3.6D-16, -9.9D-18, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995897 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.107580D+00 Symmetry=b2 - MO Center= -5.4D-17, 9.5D-17, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994134 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020845D+00 Symmetry=a1 - MO Center= -2.2D-17, 1.4D-14, 1.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.275864 2 O s 34 0.275864 3 O s - 24 0.270141 2 O s 38 0.270141 3 O s - 48 0.257843 4 C s 5 -0.200733 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.296068D-01 Symmetry=b2 - MO Center= -1.2D-30, -1.5D-14, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.335109 2 O s 38 -0.335109 3 O s - 20 0.328868 2 O s 34 -0.328868 3 O s - 50 -0.260289 4 C py 19 -0.151214 2 O s - 33 0.151214 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.797432D-01 Symmetry=a1 - MO Center= 1.5D-16, -3.0D-16, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355296 5 C s 66 0.307917 5 C s - 51 0.231863 4 C pz 61 -0.181897 5 C s - - Vector 13 Occ=1.000000D+00 E=-4.988646D-01 Symmetry=a1 - MO Center= -1.2D-16, 6.9D-16, 1.2D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.288058 5 C pz 48 0.270036 4 C s - 52 0.235344 4 C s 24 -0.228158 2 O s - 38 -0.228158 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.351605D-01 Symmetry=b2 - MO Center= -5.5D-17, -4.6D-14, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.346555 5 C py 50 0.233668 4 C py - 23 -0.179103 2 O pz 24 0.179851 2 O s - 37 0.179103 3 O pz 38 -0.179851 3 O s - 75 -0.178548 6 H s 77 0.178548 7 H s - - Vector 15 Occ=1.000000D+00 E=-4.294755D-01 Symmetry=a1 - MO Center= 1.1D-17, 5.2D-14, 5.9D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.348072 4 C pz 22 -0.295995 2 O py - 36 0.295995 3 O py 65 -0.237483 5 C pz - 24 0.199139 2 O s 38 0.199139 3 O s - 26 -0.172701 2 O py 40 0.172701 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.924172D-01 Symmetry=b1 - MO Center= 1.4D-16, 5.8D-15, 2.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.382368 4 C px 21 0.310268 2 O px - 35 0.310268 3 O px 53 0.205510 4 C px - 25 0.193934 2 O px 39 0.193934 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.813036D-01 Symmetry=b2 - MO Center= -9.1D-16, -4.1D-15, 9.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.284578 4 C py 64 -0.283287 5 C py - 22 -0.248170 2 O py 36 -0.248170 3 O py - 23 -0.178226 2 O pz 37 0.178226 3 O pz - 75 0.172860 6 H s 77 -0.172860 7 H s - 76 0.171312 6 H s 78 -0.171312 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.565614D-01 Symmetry=a1 - MO Center= -1.1D-16, -1.6D-15, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.404332 2 O pz 37 0.404332 3 O pz - 27 0.280863 2 O pz 41 0.280863 3 O pz - 65 0.239430 5 C pz 66 -0.231064 5 C s - 6 -0.190224 1 Na s 51 -0.151444 4 C pz - - Vector 19 Occ=1.000000D+00 E=-2.467627D-01 Symmetry=a2 - MO Center= 3.6D-16, -6.3D-15, 6.5D-04, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451313 2 O px 35 -0.451313 3 O px - 25 0.361458 2 O px 39 -0.361458 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.397167D-01 Symmetry=b2 - MO Center= 4.1D-16, -2.5D-15, 9.4D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.337074 2 O pz 37 0.337074 3 O pz - 22 0.317760 2 O py 36 0.317760 3 O py - 26 0.259400 2 O py 40 0.259400 3 O py - 27 -0.228656 2 O pz 41 0.228656 3 O pz - 54 0.153153 4 C py - - Vector 21 Occ=0.000000D+00 E=-8.661204D-02 Symmetry=b1 - MO Center= -3.0D-17, -1.3D-15, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.488970 5 C px 63 0.451621 5 C px - 21 -0.215042 2 O px 35 -0.215042 3 O px - 25 -0.183760 2 O px 39 -0.183760 3 O px - 49 0.162437 4 C px - - Vector 22 Occ=0.000000D+00 E=-1.219330D-03 Symmetry=a1 - MO Center= -2.6D-16, -1.0D-16, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.149811 1 Na s 2 -0.195945 1 Na s - 66 -0.183098 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.063041D-02 Symmetry=b1 - MO Center= 6.9D-15, 3.2D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.032942 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.187117D-02 Symmetry=b2 - MO Center= 5.2D-17, -6.3D-17, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.095550 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.747777D-02 Symmetry=a1 - MO Center= -6.9D-15, -1.2D-16, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.233110 1 Na pz 10 0.497604 1 Na s - 6 -0.376274 1 Na s 9 -0.250163 1 Na pz - 66 -0.240645 5 C s 24 -0.177720 2 O s - 38 -0.177720 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.095529D-01 Symmetry=b1 - MO Center= 7.7D-17, 1.8D-16, 7.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.629753 4 C px 49 0.559615 4 C px - 67 -0.489560 5 C px 25 -0.329151 2 O px - 39 -0.329151 3 O px 21 -0.276450 2 O px - 35 -0.276450 3 O px 63 -0.269005 5 C px - 11 0.218154 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.356508D-01 Symmetry=a1 - MO Center= 5.2D-16, 1.5D-15, -3.0D+00, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.943822 1 Na s 10 -1.685790 1 Na s - 9 -0.494982 1 Na pz 13 0.390537 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.660888D-01 Symmetry=a1 - MO Center= -2.8D-16, -5.9D-15, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.683845 5 C s 76 -1.423738 6 H s - 78 -1.423738 7 H s 69 0.829923 5 C pz - 10 0.289288 1 Na s 65 0.264007 5 C pz - 13 0.208132 1 Na pz 9 0.188463 1 Na pz - 62 0.172722 5 C s 55 0.157250 4 C pz - - Vector 29 Occ=0.000000D+00 E= 1.748526D-01 Symmetry=b2 - MO Center= -6.8D-16, 3.8D-15, 6.3D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.208093 6 H s 78 -1.208093 7 H s - 68 1.121069 5 C py 8 0.943819 1 Na py - 12 -0.522031 1 Na py 64 0.312650 5 C py - 54 -0.180298 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.801203D-01 Symmetry=b1 - MO Center= -1.0D-15, 2.8D-16, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.385775 1 Na px 11 -0.859474 1 Na px - 3 -0.222967 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.072943D-01 Symmetry=b2 - MO Center= -1.6D-17, 3.6D-15, -1.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.123824 6 H s 78 1.123824 7 H s - 8 1.112130 1 Na py 68 -1.003088 5 C py - 12 -0.660783 1 Na py 64 -0.296719 5 C py - 54 0.165416 4 C py 4 -0.163855 1 Na py - 24 0.162935 2 O s 38 -0.162935 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.416675D-01 Symmetry=a1 - MO Center= -2.5D-17, -9.3D-15, -1.0D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.574109 1 Na pz 66 -1.271011 5 C s - 6 1.081196 1 Na s 52 1.059757 4 C s - 55 0.816355 4 C pz 13 -0.778778 1 Na pz - 69 0.717776 5 C pz 10 -0.621259 1 Na s - 24 -0.362903 2 O s 38 -0.362903 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.933293D-01 Symmetry=a1 - MO Center= -1.9D-16, 1.3D-15, 1.2D+00, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.088987 4 C s 69 2.005763 5 C pz - 66 -1.749627 5 C s 55 1.237292 4 C pz - 9 -0.561376 1 Na pz 27 -0.357188 2 O pz - 41 -0.357188 3 O pz 6 -0.351148 1 Na s - 76 -0.285840 6 H s 78 -0.285840 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.761642D-01 Symmetry=a1 - MO Center= -3.2D-16, -5.1D-14, -6.8D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.923638 4 C pz 52 -1.444225 4 C s - 66 -1.034643 5 C s 24 1.014751 2 O s - 38 1.014751 3 O s 69 0.981038 5 C pz - 26 0.763304 2 O py 40 -0.763304 3 O py - 51 0.423259 4 C pz 9 0.348579 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.920258D-01 Symmetry=b2 - MO Center= 9.3D-18, 6.7D-14, 6.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.679602 4 C py 24 1.616496 2 O s - 38 -1.616496 3 O s 68 -1.036860 5 C py - 76 -0.792377 6 H s 78 0.792377 7 H s - 26 0.506737 2 O py 40 0.506737 3 O py - 27 0.468530 2 O pz 41 -0.468530 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.170015D-01 Symmetry=a2 - MO Center= 5.3D-16, 1.1D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.000398 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.229828D-01 Symmetry=b1 - MO Center= 4.1D-15, 4.0D-15, -1.7D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.970409 1 Na d 1 53 -0.244198 4 C px - 49 0.232334 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.264048D-01 Symmetry=a1 - MO Center= -2.9D-15, -6.9D-15, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.928256 1 Na d 2 55 0.811603 4 C pz - 69 0.709555 5 C pz 66 -0.601354 5 C s - 24 0.366531 2 O s 38 0.366531 3 O s - 16 0.256919 1 Na d 0 26 0.253887 2 O py - 40 -0.253887 3 O py 51 0.249372 4 C pz - - Vector 39 Occ=0.000000D+00 E= 5.566878D-01 Symmetry=b2 - MO Center= 1.1D-16, -3.2D-14, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.233723 1 Na d -1 54 -1.014843 4 C py - 8 0.523761 1 Na py 27 -0.454051 2 O pz - 41 0.454051 3 O pz 23 -0.242316 2 O pz - 37 0.242316 3 O pz 76 0.225920 6 H s - 78 -0.225920 7 H s 68 0.203347 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 19 18 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.964 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.963 0.962 1.000 0.967 0.998 1.000 0.970 0.964 1.000 0.990 + overlap 0.938 0.937 1.000 0.968 0.998 1.000 0.931 0.927 1.000 0.992 alpha 51 52 53 54 55 56 57 58 59 60 @@ -5266,13 +2386,13 @@ task dft optimize center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.17193539 + x = 0.00000000 y = 0.00000000 z = -0.16797415 moments of inertia (a.u.) ------------------ - 692.137211873917 0.000000000000 0.000000000000 - 0.000000000000 540.958845820258 0.000000000000 - 0.000000000000 0.000000000000 151.178366053660 + 686.025396982894 0.000000000000 0.000000000000 + 0.000000000000 534.538449724325 0.000000000000 + 0.000000000000 0.000000000000 151.486947258569 Multipole analysis of the density --------------------------------- @@ -5283,14 +2403,4866 @@ task dft optimize 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 -2.349053 -2.673362 0.631336 -0.307027 + 1 0 0 1 -2.273558 -2.702230 0.594785 -0.166113 - 2 2 0 0 -20.405221 -11.230428 -9.174793 0.000000 + 2 2 0 0 -20.396636 -11.224773 -9.171863 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 -26.322805 -53.114567 -51.955255 78.747017 + 2 0 2 0 -26.382162 -53.214853 -52.048435 78.881127 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.805843 -154.169958 -140.758367 289.122483 + 2 0 0 2 -6.042396 -152.703044 -139.320423 285.981070 + + + Parallel integral file used 31 records with 0 large values + + Line search: + step= 1.00 grad=-2.7D-04 hess= 3.5D-05 energy= -390.210923 mode=downhill + new step= 3.92 predicted energy= -390.211217 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 na 11.0000 0.00000000 0.00000000 -1.91601383 + 2 o 8.0000 0.00000000 -1.11858358 -0.01760279 + 3 o 8.0000 0.00000000 1.11858358 -0.01760279 + 4 c 6.0000 0.00000000 0.00000000 0.58065786 + 5 c 6.0000 0.00000000 0.00000000 2.05175672 + 6 h 1.0000 0.00000000 -0.93319908 2.60962365 + 7 h 1.0000 0.00000000 0.93319908 2.60962365 + + Atomic Mass + ----------- + + na 22.989800 + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 172.0324977338 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.6501827844 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 4 5 6 + + + NWChem DFT Module + ----------------- + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.40 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.98724 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 11.000 1.755 + 2 8.000 1.720 + 3 8.000 1.720 + 4 6.000 2.000 + 5 6.000 2.000 + 6 1.000 1.300 + 7 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 -3.62074113 1.755 + 2 0.00000000 -2.11381647 -0.03326444 1.720 + 3 0.00000000 2.11381647 -0.03326444 1.720 + 4 0.00000000 0.00000000 1.09728424 2.000 + 5 0.00000000 0.00000000 3.87725800 2.000 + 6 0.00000000 -1.76349056 4.93147363 1.300 + 7 0.00000000 1.76349056 4.93147363 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 76 ) 76 + 2 ( 14, 46 ) 46 + 3 ( 14, 46 ) 46 + 4 ( 8, 24 ) 24 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 100 + molecular surface = 91.736 angstrom**2 + molecular volume = 54.309 angstrom**3 + G(cav/disp) = 1.319 kcal/mol + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 7 + No. of electrons : 41 + Alpha electrons : 21 + Beta electrons : 20 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 78 + number of shells: 36 + 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. + --- ---------- --------- --------- --------- + na 1.80 88 11.0 434 + o 0.60 49 9.0 434 + c 0.70 49 13.0 434 + h 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 280 + 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 30 iters 30 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 : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 + + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 14 Max. records in file = 2207 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.209D+05 #integrals = 1.268D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 11774 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037260 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -390.1668066057 -5.62D+02 1.69D-03 2.67D-03 18.0 + 1.69D-03 2.59D-03 + d= 0,ls=0.0,diis 2 -390.1695125281 -2.71D-03 4.26D-04 9.28D-04 18.4 + 4.11D-04 8.81D-04 + d= 0,ls=0.0,diis 3 -390.1698485595 -3.36D-04 1.28D-04 1.95D-04 18.8 + 1.22D-04 1.85D-04 + d= 0,ls=0.0,diis 4 -390.1699128977 -6.43D-05 4.06D-05 3.52D-05 19.1 + 4.26D-05 3.72D-05 + d= 0,ls=0.0,diis 5 -390.1699257552 -1.29D-05 1.38D-05 2.10D-06 19.5 + 1.11D-05 1.57D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -390.1699267011 -9.46D-07 2.09D-06 1.35D-08 19.9 + 2.52D-06 2.70D-08 + d= 0,ls=0.0,diis 7 -390.1699267232 -2.21D-08 5.73D-07 9.01D-10 20.3 + 6.68D-07 1.34D-09 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037260 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -390.2078270275 -3.79D-02 1.52D-03 2.35D-03 20.8 + 1.52D-03 2.31D-03 + d= 0,ls=0.0,diis 2 -390.2108011715 -2.97D-03 3.50D-04 7.05D-04 21.3 + 3.34D-04 6.78D-04 + d= 0,ls=0.0,diis 3 -390.2109905860 -1.89D-04 1.33D-04 2.79D-04 21.8 + 1.29D-04 2.74D-04 + d= 0,ls=0.0,diis 4 -390.2110833934 -9.28D-05 4.16D-05 3.50D-05 22.3 + 4.14D-05 3.49D-05 + d= 0,ls=0.0,diis 5 -390.2110971677 -1.38D-05 9.96D-06 1.09D-06 22.8 + 8.44D-06 8.69D-07 + d= 0,ls=0.0,diis 6 -390.2110976720 -5.04D-07 1.30D-06 1.39D-08 23.3 + 1.62D-06 1.66D-08 + + + Total DFT energy = -390.211097672037 + One electron energy = -883.317942388670 + Coulomb energy = 364.201053679415 + Exchange-Corr. energy = -43.360515720110 + Nuclear repulsion energy = 172.032497733848 + + Numeric. integr. density = 40.999999328525 + + Total iterative time = 6.2s + + + COSMO solvation results + ----------------------- + + gas phase energy = -390.1699267232 + sol phase energy = -390.2110976720 + (electrostatic) solvation energy = 0.0411709489 ( 25.84 kcal/mol) + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 11.0 11.0 + a2 1.0 1.0 + b1 3.0 2.0 + b2 6.0 6.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 6 Occ=1.000000D+00 E=-2.175153D+00 Symmetry=a1 + MO Center= 1.6D-17, -3.9D-18, -1.9D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026580 1 Na s 1 -0.246105 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.109935D+00 Symmetry=a1 + MO Center= -1.2D-16, 7.4D-16, -1.8D+00, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.971087 1 Na pz + + Vector 8 Occ=1.000000D+00 E=-1.107988D+00 Symmetry=b1 + MO Center= 1.0D-16, -2.8D-17, -1.9D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995888 1 Na px + + Vector 9 Occ=1.000000D+00 E=-1.106835D+00 Symmetry=b2 + MO Center= -1.9D-17, -3.1D-16, -1.9D+00, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.993975 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.027009D+00 Symmetry=a1 + MO Center= 1.1D-17, 9.9D-15, 9.0D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.276664 2 O s 34 0.276664 3 O s + 24 0.269404 2 O s 38 0.269404 3 O s + 48 0.255258 4 C s 5 -0.217246 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.354235D-01 Symmetry=b2 + MO Center= -1.7D-19, -9.3D-15, 1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334822 2 O s 38 -0.334822 3 O s + 20 0.330564 2 O s 34 -0.330564 3 O s + 50 -0.260122 4 C py 19 -0.151663 2 O s + 33 0.151663 3 O s + + Vector 12 Occ=1.000000D+00 E=-7.119103D-01 Symmetry=a1 + MO Center= 1.2D-16, 1.2D-15, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.376891 5 C s 66 0.374215 5 C s + 51 0.213993 4 C pz 61 -0.191725 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.087854D-01 Symmetry=a1 + MO Center= -1.5D-16, 3.8D-15, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.311618 5 C pz 48 -0.267929 4 C s + 52 -0.240536 4 C s 24 0.220389 2 O s + 38 0.220389 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.415340D-01 Symmetry=b2 + MO Center= 5.5D-31, -2.0D-16, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.366359 5 C py 50 0.223863 4 C py + 75 -0.176360 6 H s 77 0.176360 7 H s + 23 -0.173632 2 O pz 37 0.173632 3 O pz + 24 0.168433 2 O s 38 -0.168433 3 O s + 68 0.168833 5 C py + + Vector 15 Occ=1.000000D+00 E=-4.349412D-01 Symmetry=a1 + MO Center= -6.0D-16, 6.1D-15, 5.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.340149 4 C pz 22 -0.304768 2 O py + 36 0.304768 3 O py 65 -0.231553 5 C pz + 24 0.207792 2 O s 38 0.207792 3 O s + 26 -0.176513 2 O py 40 0.176513 3 O py + + Vector 16 Occ=1.000000D+00 E=-4.071887D-01 Symmetry=b1 + MO Center= 2.4D-16, 4.7D-15, 3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.367206 4 C px 21 0.304481 2 O px + 35 0.304481 3 O px 25 0.186744 2 O px + 39 0.186744 3 O px 53 0.185526 4 C px + 63 0.167720 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.866689D-01 Symmetry=b2 + MO Center= -1.2D-30, -5.3D-15, 8.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.290394 4 C py 64 -0.282185 5 C py + 22 -0.249873 2 O py 36 -0.249873 3 O py + 23 -0.188094 2 O pz 37 0.188094 3 O pz + 75 0.161269 6 H s 77 -0.161269 7 H s + 76 0.153468 6 H s 78 -0.153468 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.633522D-01 Symmetry=a1 + MO Center= -1.4D-16, 1.3D-14, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.403371 2 O pz 37 0.403371 3 O pz + 27 0.281412 2 O pz 41 0.281412 3 O pz + 65 0.244001 5 C pz 66 -0.239330 5 C s + 6 -0.185236 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.614978D-01 Symmetry=a2 + MO Center= 1.2D-15, 1.4D-15, -6.7D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.456799 2 O px 35 -0.456799 3 O px + 25 0.356111 2 O px 39 -0.356111 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.411158D-01 Symmetry=b2 + MO Center= -1.3D-15, -2.0D-14, 8.2D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.335154 2 O pz 37 0.335154 3 O pz + 22 0.322491 2 O py 36 0.322491 3 O py + 26 0.260577 2 O py 40 0.260577 3 O py + 27 -0.227015 2 O pz 41 0.227015 3 O pz + 54 0.151013 4 C py + + Vector 21 Occ=1.000000D+00 E=-2.286405D-01 Symmetry=b1 + MO Center= -2.0D-16, -8.1D-15, 1.7D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.552266 5 C px 67 0.471441 5 C px + 21 -0.203919 2 O px 35 -0.203919 3 O px + 25 -0.152021 2 O px 39 -0.152021 3 O px + + Vector 22 Occ=0.000000D+00 E=-1.394609D-03 Symmetry=a1 + MO Center= 7.8D-17, 3.5D-18, -2.3D+00, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.145569 1 Na s 66 -0.197013 5 C s + 2 -0.195722 1 Na s + + Vector 23 Occ=0.000000D+00 E= 3.057398D-02 Symmetry=b1 + MO Center= -1.4D-15, 4.5D-16, -1.9D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.023568 1 Na px 49 -0.150055 4 C px + 53 -0.150663 4 C px + + Vector 24 Occ=0.000000D+00 E= 3.164473D-02 Symmetry=b2 + MO Center= -2.6D-16, 4.2D-15, -2.0D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.093024 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.734821D-02 Symmetry=a1 + MO Center= 7.3D-16, -6.3D-15, -1.5D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.229483 1 Na pz 10 0.491633 1 Na s + 6 -0.373467 1 Na s 9 -0.253256 1 Na pz + 66 -0.252292 5 C s 24 -0.172956 2 O s + 38 -0.172956 3 O s + + Vector 26 Occ=0.000000D+00 E= 8.803534D-02 Symmetry=b1 + MO Center= 7.7D-16, 1.4D-15, 5.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.642833 4 C px 49 0.576238 4 C px + 67 -0.355694 5 C px 25 -0.343827 2 O px + 39 -0.343827 3 O px 21 -0.299019 2 O px + 35 -0.299019 3 O px 11 0.256902 1 Na px + 63 -0.229070 5 C px 7 -0.172957 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.357609D-01 Symmetry=a1 + MO Center= 7.5D-15, 4.6D-16, -3.0D+00, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.946811 1 Na s 10 -1.685125 1 Na s + 9 -0.487429 1 Na pz 13 0.389942 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.537363D-01 Symmetry=a1 + MO Center= 6.7D-18, 1.9D-14, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.811013 5 C s 76 -1.409986 6 H s + 78 -1.409986 7 H s 69 0.700332 5 C pz + 10 0.351166 1 Na s 13 0.258813 1 Na pz + 65 0.246545 5 C pz 62 0.174416 5 C s + 6 -0.172340 1 Na s + + Vector 29 Occ=0.000000D+00 E= 1.707402D-01 Symmetry=b2 + MO Center= 1.0D-18, -1.2D-14, 1.1D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.287256 6 H s 78 -1.287256 7 H s + 68 1.175208 5 C py 8 0.837799 1 Na py + 12 -0.462561 1 Na py 64 0.339868 5 C py + 54 -0.179362 4 C py + + Vector 30 Occ=0.000000D+00 E= 1.797900D-01 Symmetry=b1 + MO Center= -9.0D-15, 2.1D-16, -1.9D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.383860 1 Na px 11 -0.858078 1 Na px + 3 -0.222825 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.042620D-01 Symmetry=b2 + MO Center= 2.9D-17, -5.3D-15, -5.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.195044 1 Na py 76 -0.993998 6 H s + 78 0.993998 7 H s 68 -0.873327 5 C py + 12 -0.707641 1 Na py 64 -0.267980 5 C py + 4 -0.176367 1 Na py 24 0.171590 2 O s + 38 -0.171590 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.360873D-01 Symmetry=a1 + MO Center= 2.8D-15, 4.0D-16, -7.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.513559 1 Na pz 52 1.351512 4 C s + 66 -1.329439 5 C s 6 1.010546 1 Na s + 69 1.008938 5 C pz 55 0.999907 4 C pz + 13 -0.718378 1 Na pz 10 -0.557521 1 Na s + 24 -0.366630 2 O s 38 -0.366630 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.870834D-01 Symmetry=a1 + MO Center= -7.5D-16, 1.2D-16, 8.4D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.836699 4 C s 69 1.925024 5 C pz + 66 -1.467002 5 C s 55 1.158984 4 C pz + 9 -0.738708 1 Na pz 6 -0.498065 1 Na s + 76 -0.399781 6 H s 78 -0.399781 7 H s + 27 -0.363678 2 O pz 41 -0.363678 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.810226D-01 Symmetry=a1 + MO Center= 9.4D-17, 1.8D-16, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.879574 4 C pz 52 -1.623204 4 C s + 24 1.053361 2 O s 38 1.053361 3 O s + 66 -0.935118 5 C s 69 0.899381 5 C pz + 26 0.773930 2 O py 40 -0.773930 3 O py + 51 0.402022 4 C pz 9 0.335063 1 Na pz + + Vector 35 Occ=0.000000D+00 E= 3.911038D-01 Symmetry=b2 + MO Center= 4.1D-18, -4.0D-15, 6.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.652734 4 C py 24 1.608517 2 O s + 38 -1.608517 3 O s 68 -0.987415 5 C py + 76 -0.775711 6 H s 78 0.775711 7 H s + 26 0.497092 2 O py 40 0.497092 3 O py + 27 0.469248 2 O pz 41 -0.469248 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.169519D-01 Symmetry=a2 + MO Center= 4.1D-16, 4.9D-16, -1.9D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.999944 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.235900D-01 Symmetry=b1 + MO Center= -4.9D-15, 4.1D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.971676 1 Na d 1 53 -0.242093 4 C px + 49 0.225715 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.257593D-01 Symmetry=a1 + MO Center= 4.8D-15, -1.2D-14, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.921997 1 Na d 2 55 0.875189 4 C pz + 69 0.746357 5 C pz 66 -0.611807 5 C s + 24 0.415588 2 O s 38 0.415588 3 O s + 26 0.287171 2 O py 40 -0.287171 3 O py + 51 0.262749 4 C pz 16 0.240602 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.417340D-01 Symmetry=b1 + MO Center= 1.3D-16, -2.8D-17, 1.8D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.013590 5 C px 63 0.981440 5 C px + 49 0.362740 4 C px 53 -0.249621 4 C px + 11 0.152852 1 Na px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 6 Occ=1.000000D+00 E=-2.175150D+00 Symmetry=a1 + MO Center= -7.8D-18, -2.6D-19, -1.9D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026581 1 Na s 1 -0.246105 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.109808D+00 Symmetry=a1 + MO Center= 7.1D-16, -2.8D-17, -1.8D+00, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.972748 1 Na pz + + Vector 8 Occ=1.000000D+00 E=-1.107949D+00 Symmetry=b1 + MO Center= -6.2D-16, -1.6D-17, -1.9D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995885 1 Na px + + Vector 9 Occ=1.000000D+00 E=-1.106833D+00 Symmetry=b2 + MO Center= -4.0D-17, 2.0D-16, -1.9D+00, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994047 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.023628D+00 Symmetry=a1 + MO Center= -2.6D-17, 6.0D-15, 9.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.275378 2 O s 34 0.275378 3 O s + 24 0.269004 2 O s 38 0.269004 3 O s + 48 0.258366 4 C s 5 -0.209830 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.309646D-01 Symmetry=b2 + MO Center= -3.4D-16, -5.6D-15, 1.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.333400 2 O s 38 -0.333400 3 O s + 20 0.328848 2 O s 34 -0.328848 3 O s + 50 -0.262852 4 C py 19 -0.151222 2 O s + 33 0.151222 3 O s + + Vector 12 Occ=1.000000D+00 E=-6.792306D-01 Symmetry=a1 + MO Center= -9.1D-17, -1.5D-15, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.356014 5 C s 66 0.309486 5 C s + 51 0.230274 4 C pz 61 -0.182160 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.007312D-01 Symmetry=a1 + MO Center= -4.1D-17, 4.5D-15, 1.2D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.290917 5 C pz 48 0.268512 4 C s + 52 0.231546 4 C s 24 -0.226065 2 O s + 38 -0.226065 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.349808D-01 Symmetry=b2 + MO Center= 5.1D-16, -1.1D-13, 1.2D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.337705 5 C py 50 0.240910 4 C py + 23 -0.185405 2 O pz 37 0.185405 3 O pz + 24 0.181515 2 O s 38 -0.181515 3 O s + 75 -0.173712 6 H s 77 0.173712 7 H s + + Vector 15 Occ=1.000000D+00 E=-4.311400D-01 Symmetry=a1 + MO Center= 6.3D-19, 1.1D-13, 5.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.346902 4 C pz 22 -0.298857 2 O py + 36 0.298857 3 O py 65 -0.233395 5 C pz + 24 0.201921 2 O s 38 0.201921 3 O s + 26 -0.174123 2 O py 40 0.174123 3 O py + + Vector 16 Occ=1.000000D+00 E=-3.935246D-01 Symmetry=b1 + MO Center= 2.4D-16, 4.3D-15, 2.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.383458 4 C px 21 0.311169 2 O px + 35 0.311169 3 O px 53 0.203415 4 C px + 25 0.193508 2 O px 39 0.193508 3 O px + + Vector 17 Occ=1.000000D+00 E=-3.826327D-01 Symmetry=b2 + MO Center= 1.0D-30, -2.2D-15, 1.0D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.293043 5 C py 50 0.276843 4 C py + 22 -0.241288 2 O py 36 -0.241288 3 O py + 75 0.178145 6 H s 77 -0.178145 7 H s + 23 -0.175664 2 O pz 37 0.175664 3 O pz + 76 0.175737 6 H s 78 -0.175737 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.577877D-01 Symmetry=a1 + MO Center= -1.1D-17, 1.1D-14, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.402976 2 O pz 37 0.402976 3 O pz + 27 0.281261 2 O pz 41 0.281261 3 O pz + 65 0.240025 5 C pz 66 -0.227870 5 C s + 6 -0.190509 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.464721D-01 Symmetry=a2 + MO Center= -1.2D-15, -4.3D-15, -6.3D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.452059 2 O px 35 -0.452059 3 O px + 25 0.360879 2 O px 39 -0.360879 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.390143D-01 Symmetry=b2 + MO Center= 7.2D-16, -1.5D-14, 8.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.334259 2 O pz 37 0.334259 3 O pz + 22 0.322022 2 O py 36 0.322022 3 O py + 26 0.260834 2 O py 40 0.260834 3 O py + 27 -0.227100 2 O pz 41 0.227100 3 O pz + 54 0.150717 4 C py + + Vector 21 Occ=0.000000D+00 E=-8.613323D-02 Symmetry=b1 + MO Center= 1.7D-16, -1.8D-15, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.492285 5 C px 63 0.453389 5 C px + 21 -0.212330 2 O px 35 -0.212330 3 O px + 25 -0.181320 2 O px 39 -0.181320 3 O px + 49 0.158782 4 C px + + Vector 22 Occ=0.000000D+00 E=-1.075166D-03 Symmetry=a1 + MO Center= 4.4D-15, 9.5D-15, -2.3D+00, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.145139 1 Na s 2 -0.195315 1 Na s + 66 -0.185774 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.086447D-02 Symmetry=b1 + MO Center= -8.4D-15, 3.9D-16, -1.9D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.032038 1 Na px + + Vector 24 Occ=0.000000D+00 E= 3.171530D-02 Symmetry=b2 + MO Center= -5.1D-17, 1.3D-15, -2.0D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.093099 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.809674D-02 Symmetry=a1 + MO Center= 2.7D-15, -1.0D-14, -1.5D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.233837 1 Na pz 10 0.506181 1 Na s + 6 -0.375889 1 Na s 9 -0.253472 1 Na pz + 66 -0.249355 5 C s 24 -0.175801 2 O s + 38 -0.175801 3 O s + + Vector 26 Occ=0.000000D+00 E= 1.107647D-01 Symmetry=b1 + MO Center= -8.6D-16, 1.4D-15, 7.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.631114 4 C px 49 0.560589 4 C px + 67 -0.484463 5 C px 25 -0.331045 2 O px + 39 -0.331045 3 O px 21 -0.277137 2 O px + 35 -0.277137 3 O px 63 -0.266820 5 C px + 11 0.227875 1 Na px 7 -0.160796 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.358330D-01 Symmetry=a1 + MO Center= 8.1D-16, 1.5D-14, -3.0D+00, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.944822 1 Na s 10 -1.686820 1 Na s + 9 -0.493927 1 Na pz 13 0.388951 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.651164D-01 Symmetry=a1 + MO Center= -2.8D-16, 1.3D-16, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.715139 5 C s 76 -1.433055 6 H s + 78 -1.433055 7 H s 69 0.827035 5 C pz + 10 0.293635 1 Na s 65 0.261419 5 C pz + 13 0.213928 1 Na pz 9 0.179681 1 Na pz + 62 0.173828 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.737271D-01 Symmetry=b2 + MO Center= -7.5D-18, -1.1D-14, 7.1D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.215852 6 H s 78 -1.215852 7 H s + 68 1.120510 5 C py 8 0.924954 1 Na py + 12 -0.515132 1 Na py 64 0.319316 5 C py + 54 -0.170605 4 C py + + Vector 30 Occ=0.000000D+00 E= 1.805229D-01 Symmetry=b1 + MO Center= 4.7D-16, -9.7D-17, -1.9D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.384419 1 Na px 11 -0.858047 1 Na px + 3 -0.222751 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.063507D-01 Symmetry=b2 + MO Center= -4.1D-16, -5.3D-15, -2.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.128923 1 Na py 76 -1.092175 6 H s + 78 1.092175 7 H s 68 -0.969322 5 C py + 12 -0.670085 1 Na py 64 -0.291966 5 C py + 4 -0.166120 1 Na py 24 0.165405 2 O s + 38 -0.165405 3 O s 54 0.158756 4 C py + + Vector 32 Occ=0.000000D+00 E= 2.409197D-01 Symmetry=a1 + MO Center= -5.0D-17, 1.6D-15, -9.5D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.559134 1 Na pz 66 -1.296101 5 C s + 52 1.121918 4 C s 6 1.063912 1 Na s + 55 0.869874 4 C pz 69 0.788119 5 C pz + 13 -0.762612 1 Na pz 10 -0.604254 1 Na s + 24 -0.360564 2 O s 38 -0.360564 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.936523D-01 Symmetry=a1 + MO Center= 2.4D-16, -5.3D-16, 1.1D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.026787 4 C s 69 1.995238 5 C pz + 66 -1.658406 5 C s 55 1.218678 4 C pz + 9 -0.609481 1 Na pz 6 -0.397577 1 Na s + 27 -0.363246 2 O pz 41 -0.363246 3 O pz + 76 -0.331833 6 H s 78 -0.331833 7 H s + + Vector 34 Occ=0.000000D+00 E= 3.816950D-01 Symmetry=a1 + MO Center= 3.3D-17, -1.8D-13, -1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.907139 4 C pz 52 -1.556722 4 C s + 24 1.044479 2 O s 38 1.044479 3 O s + 66 -0.974314 5 C s 69 0.932230 5 C pz + 26 0.768716 2 O py 40 -0.768716 3 O py + 51 0.403235 4 C pz 9 0.335516 1 Na pz + + Vector 35 Occ=0.000000D+00 E= 3.921416D-01 Symmetry=b2 + MO Center= 4.7D-18, 2.0D-13, 6.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.664368 4 C py 24 1.615359 2 O s + 38 -1.615359 3 O s 68 -1.013981 5 C py + 76 -0.793369 6 H s 78 0.793369 7 H s + 26 0.498064 2 O py 40 0.498064 3 O py + 27 0.469312 2 O pz 41 -0.469312 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.172529D-01 Symmetry=a2 + MO Center= 5.1D-16, 7.9D-16, -1.9D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.000516 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.244822D-01 Symmetry=b1 + MO Center= -1.1D-15, 4.2D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.971142 1 Na d 1 53 -0.247977 4 C px + 49 0.229211 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.261432D-01 Symmetry=a1 + MO Center= 1.6D-15, -3.9D-15, -1.5D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.920249 1 Na d 2 55 0.906191 4 C pz + 69 0.759936 5 C pz 66 -0.635707 5 C s + 24 0.427193 2 O s 38 0.427193 3 O s + 26 0.295441 2 O py 40 -0.295441 3 O py + 51 0.270465 4 C pz 16 0.237949 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.550972D-01 Symmetry=b2 + MO Center= -2.2D-17, -3.5D-14, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.233573 1 Na d -1 54 -1.047877 4 C py + 8 0.517122 1 Na py 27 -0.454445 2 O pz + 41 0.454445 3 O pz 23 -0.239653 2 O pz + 37 0.239653 3 O pz 76 0.222542 6 H s + 78 -0.222542 7 H s 24 -0.189933 2 O s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.979 1.000 0.999 1.000 1.000 0.986 1.000 0.997 0.997 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 41 39 + overlap 0.997 0.993 0.995 1.000 1.000 1.000 1.000 1.000 0.963 1.000 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 42 43 44 45 46 47 48 49 50 + overlap 0.944 0.943 1.000 0.966 0.998 1.000 0.978 0.970 1.000 0.987 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.992 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.993 1.000 1.000 0.997 1.000 0.998 1.000 0.989 0.997 1.000 + + + alpha 71 72 73 74 75 76 77 78 + beta 71 72 73 74 75 76 77 78 + overlap 0.995 0.997 0.999 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7545 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.18111683 + + moments of inertia (a.u.) + ------------------ + 691.840826631573 0.000000000000 0.000000000000 + 0.000000000000 542.634803151228 0.000000000000 + 0.000000000000 0.000000000000 149.206023480345 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 + + 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 -2.348233 -2.510220 0.812170 -0.650183 + + 2 2 0 0 -20.380093 -11.221439 -9.158653 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 -26.334734 -52.588191 -51.457862 77.711319 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -5.784319 -154.775847 -141.295444 290.286973 + + + Parallel integral file used 31 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 na 0.000000 0.000000 -3.620741 0.000000 0.000000 0.010884 + 2 o 0.000000 -2.113816 -0.033264 0.000000 0.012705 0.000640 + 3 o 0.000000 2.113816 -0.033264 0.000000 -0.012705 0.000640 + 4 c 0.000000 0.000000 1.097284 0.000000 0.000000 -0.012442 + 5 c 0.000000 0.000000 3.877258 0.000000 0.000000 -0.002770 + 6 h 0.000000 -1.763491 4.931474 0.000000 -0.000478 0.001524 + 7 h 0.000000 1.763491 4.931474 0.000000 0.000478 0.001524 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.11 | 2.37 | + ---------------------------------------- + | WALL | 0.11 | 2.41 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -390.21109767 -4.1D-04 0.00762 0.00248 0.01899 0.06408 32.3 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.20345 -0.00505 + 2 Stretch 1 3 2.20345 -0.00505 + 3 Stretch 1 4 2.49667 -0.00592 + 4 Stretch 2 4 1.26852 -0.00762 + 5 Stretch 3 4 1.26852 -0.00762 + 6 Stretch 4 5 1.47110 0.00028 + 7 Stretch 5 6 1.08723 0.00119 + 8 Stretch 5 7 1.08723 0.00119 + 9 Bend 1 2 4 87.63207 0.00181 + 10 Bend 1 3 4 87.63207 0.00181 + 11 Bend 1 4 2 61.86045 0.00028 + 12 Bend 1 4 3 61.86045 0.00028 + 13 Bend 2 1 3 61.01497 -0.00420 + 14 Bend 2 1 4 30.50748 -0.00210 + 15 Bend 2 4 3 123.72090 0.00057 + 16 Bend 2 4 5 118.13955 -0.00028 + 17 Bend 3 1 4 30.50748 -0.00210 + 18 Bend 3 4 5 118.13955 -0.00028 + 19 Bend 4 5 6 120.87101 0.00039 + 20 Bend 4 5 7 120.87101 0.00039 + 21 Bend 6 5 7 118.25799 -0.00077 + 22 Torsion 1 2 4 3 0.00000 0.00000 + 23 Torsion 1 2 4 5 180.00000 0.00000 + 24 Torsion 1 3 4 2 0.00000 0.00000 + 25 Torsion 1 3 4 5 180.00000 0.00000 + 26 Torsion 2 1 3 4 0.00000 0.00000 + 27 Torsion 2 1 4 3 180.00000 0.00000 + 28 Torsion 2 1 5 6 0.00000 0.00000 + 29 Torsion 2 1 5 7 180.00000 0.00000 + 30 Torsion 2 4 1 3 180.00000 0.00000 + 31 Torsion 2 4 5 6 0.00000 0.00000 + 32 Torsion 2 4 5 7 180.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 + 34 Torsion 3 1 5 6 180.00000 0.00000 + 35 Torsion 3 1 5 7 0.00000 0.00000 + 36 Torsion 3 4 5 6 180.00000 0.00000 + 37 Torsion 3 4 5 7 0.00000 0.00000 + 38 Torsion 1 4 6 5 180.00000 0.00000 + 39 Torsion 1 4 7 5 180.00000 0.00000 + + + NWChem DFT Module + ----------------- + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.40 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.98724 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 11.000 1.755 + 2 8.000 1.720 + 3 8.000 1.720 + 4 6.000 2.000 + 5 6.000 2.000 + 6 1.000 1.300 + 7 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 -3.65799154 1.755 + 2 0.00000000 -2.12038508 -0.03544075 1.720 + 3 0.00000000 2.12038508 -0.03544075 1.720 + 4 0.00000000 0.00000000 1.10018632 2.000 + 5 0.00000000 0.00000000 3.88508608 2.000 + 6 0.00000000 -1.75857879 4.94691007 1.300 + 7 0.00000000 1.75857879 4.94691007 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 76 ) 76 + 2 ( 14, 46 ) 46 + 3 ( 14, 46 ) 46 + 4 ( 12, 28 ) 28 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 104 + molecular surface = 93.307 angstrom**2 + molecular volume = 55.356 angstrom**3 + G(cav/disp) = 1.327 kcal/mol + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 7 + No. of electrons : 41 + Alpha electrons : 21 + Beta electrons : 20 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 78 + number of shells: 36 + 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. + --- ---------- --------- --------- --------- + na 1.80 88 11.0 434 + o 0.60 49 9.0 434 + c 0.70 49 13.0 434 + h 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 280 + 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 30 iters 30 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 : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + Time after variat. SCF: 26.4 + Time prior to 1st pass: 26.4 + + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 14 Max. records in file = 2207 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.207D+05 #integrals = 1.266D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 11774 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037260 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -390.1667527252 -5.61D+02 1.73D-03 2.56D-03 27.4 + 1.72D-03 2.49D-03 + d= 0,ls=0.0,diis 2 -390.1693407742 -2.59D-03 4.50D-04 1.17D-03 27.7 + 4.34D-04 1.11D-03 + d= 0,ls=0.0,diis 3 -390.1697771361 -4.36D-04 1.30D-04 1.94D-04 28.1 + 1.26D-04 1.91D-04 + d= 0,ls=0.0,diis 4 -390.1698386127 -6.15D-05 4.55D-05 4.44D-05 28.5 + 4.45D-05 4.39D-05 + d= 0,ls=0.0,diis 5 -390.1698547963 -1.62D-05 1.26D-05 1.80D-06 28.8 + 1.15D-05 1.56D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -390.1698556502 -8.54D-07 1.93D-06 1.40D-08 29.2 + 1.98D-06 1.41D-08 + d= 0,ls=0.0,diis 7 -390.1698556609 -1.07D-08 1.00D-06 2.88D-09 29.6 + 1.08D-06 4.00D-09 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037260 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -390.2082591194 -3.84D-02 1.52D-03 2.36D-03 30.1 + 1.52D-03 2.31D-03 + d= 0,ls=0.0,diis 2 -390.2112680398 -3.01D-03 3.53D-04 7.28D-04 30.6 + 3.37D-04 7.03D-04 + d= 0,ls=0.0,diis 3 -390.2114580250 -1.90D-04 1.36D-04 3.01D-04 31.1 + 1.32D-04 2.95D-04 + d= 0,ls=0.0,diis 4 -390.2115584421 -1.00D-04 4.20D-05 3.55D-05 31.6 + 4.19D-05 3.54D-05 + d= 0,ls=0.0,diis 5 -390.2115726202 -1.42D-05 9.83D-06 1.07D-06 32.1 + 8.34D-06 8.56D-07 + d= 0,ls=0.0,diis 6 -390.2115731185 -4.98D-07 1.34D-06 1.51D-08 32.6 + 1.61D-06 1.68D-08 + + + Total DFT energy = -390.211573118473 + One electron energy = -881.726240605685 + Coulomb energy = 363.400474120561 + Exchange-Corr. energy = -43.350013793601 + Nuclear repulsion energy = 171.222885137246 + + Numeric. integr. density = 40.999999753192 + + Total iterative time = 6.2s + + + COSMO solvation results + ----------------------- + + gas phase energy = -390.1698556609 + sol phase energy = -390.2115731185 + (electrostatic) solvation energy = 0.0417174576 ( 26.18 kcal/mol) + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 11.0 11.0 + a2 1.0 1.0 + b1 3.0 2.0 + b2 6.0 6.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 6 Occ=1.000000D+00 E=-2.176226D+00 Symmetry=a1 + MO Center= -6.1D-18, 4.5D-18, -1.9D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026632 1 Na s 1 -0.246111 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.110437D+00 Symmetry=a1 + MO Center= 9.8D-16, 1.7D-16, -1.9D+00, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.975007 1 Na pz + + Vector 8 Occ=1.000000D+00 E=-1.109068D+00 Symmetry=b1 + MO Center= -8.8D-16, 7.8D-18, -1.9D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995921 1 Na px + + Vector 9 Occ=1.000000D+00 E=-1.107915D+00 Symmetry=b2 + MO Center= -1.0D-17, 4.2D-16, -1.9D+00, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994250 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.024572D+00 Symmetry=a1 + MO Center= -2.5D-18, 1.9D-14, 1.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.277987 2 O s 34 0.277987 3 O s + 24 0.271111 2 O s 38 0.271111 3 O s + 48 0.255254 4 C s 5 -0.199580 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.334288D-01 Symmetry=b2 + MO Center= -4.1D-16, -1.9D-14, 1.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.336051 2 O s 38 -0.336051 3 O s + 20 0.331028 2 O s 34 -0.331028 3 O s + 50 -0.258153 4 C py 19 -0.151766 2 O s + 33 0.151766 3 O s + + Vector 12 Occ=1.000000D+00 E=-7.115059D-01 Symmetry=a1 + MO Center= -7.6D-17, 4.9D-16, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.377263 5 C s 66 0.374291 5 C s + 51 0.212413 4 C pz 61 -0.191818 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.092217D-01 Symmetry=a1 + MO Center= -1.9D-17, -3.0D-15, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.312333 5 C pz 48 -0.268757 4 C s + 52 -0.240917 4 C s 24 0.219978 2 O s + 38 0.219978 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.406878D-01 Symmetry=b2 + MO Center= 6.4D-16, 3.9D-14, 1.4D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.367646 5 C py 50 0.223369 4 C py + 75 -0.176959 6 H s 77 0.176959 7 H s + 23 -0.172364 2 O pz 37 0.172364 3 O pz + 68 0.169646 5 C py 24 0.166879 2 O s + 38 -0.166879 3 O s + + Vector 15 Occ=1.000000D+00 E=-4.340309D-01 Symmetry=a1 + MO Center= 2.5D-16, -3.1D-14, 5.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.340790 4 C pz 22 -0.304729 2 O py + 36 0.304729 3 O py 65 -0.231987 5 C pz + 24 0.207292 2 O s 38 0.207292 3 O s + 26 -0.176720 2 O py 40 0.176720 3 O py + + Vector 16 Occ=1.000000D+00 E=-4.053492D-01 Symmetry=b1 + MO Center= -3.8D-16, 1.0D-14, 3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.366711 4 C px 21 0.304245 2 O px + 35 0.304245 3 O px 25 0.187030 2 O px + 39 0.187030 3 O px 53 0.186646 4 C px + 63 0.168799 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.858218D-01 Symmetry=b2 + MO Center= -1.0D-30, -3.1D-15, 8.7D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.291301 4 C py 64 -0.280974 5 C py + 22 -0.250014 2 O py 36 -0.250014 3 O py + 23 -0.188889 2 O pz 37 0.188889 3 O pz + 75 0.160655 6 H s 77 -0.160655 7 H s + 76 0.153399 6 H s 78 -0.153399 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.632093D-01 Symmetry=a1 + MO Center= -1.1D-16, 2.1D-14, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.403564 2 O pz 37 0.403564 3 O pz + 27 0.281452 2 O pz 41 0.281452 3 O pz + 65 0.242099 5 C pz 66 -0.237476 5 C s + 6 -0.185197 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.608183D-01 Symmetry=a2 + MO Center= -6.1D-16, -8.3D-15, -7.8D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.456788 2 O px 35 -0.456788 3 O px + 25 0.356190 2 O px 39 -0.356190 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.405350D-01 Symmetry=b2 + MO Center= 2.2D-16, -2.5D-14, 7.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.335085 2 O pz 37 0.335085 3 O pz + 22 0.322491 2 O py 36 0.322491 3 O py + 26 0.260260 2 O py 40 0.260260 3 O py + 27 -0.227011 2 O pz 41 0.227011 3 O pz + + Vector 21 Occ=1.000000D+00 E=-2.286102D-01 Symmetry=b1 + MO Center= 1.5D-16, -2.0D-15, 1.7D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.551817 5 C px 67 0.471081 5 C px + 21 -0.204657 2 O px 35 -0.204657 3 O px + 25 -0.152636 2 O px 39 -0.152636 3 O px + + Vector 22 Occ=0.000000D+00 E=-1.577601D-03 Symmetry=a1 + MO Center= 2.3D-15, 2.8D-15, -2.3D+00, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.142368 1 Na s 2 -0.196422 1 Na s + 66 -0.194017 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.055837D-02 Symmetry=b1 + MO Center= 9.2D-16, 5.9D-16, -1.9D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.022683 1 Na px 49 -0.151473 4 C px + 53 -0.152098 4 C px + + Vector 24 Occ=0.000000D+00 E= 3.159217D-02 Symmetry=b2 + MO Center= 1.4D-17, -2.9D-15, -2.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.091726 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.745138D-02 Symmetry=a1 + MO Center= -4.6D-15, 1.2D-15, -1.5D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.228822 1 Na pz 10 0.487655 1 Na s + 6 -0.368089 1 Na s 66 -0.253177 5 C s + 9 -0.248922 1 Na pz 24 -0.174591 2 O s + 38 -0.174591 3 O s + + Vector 26 Occ=0.000000D+00 E= 8.635158D-02 Symmetry=b1 + MO Center= -6.5D-16, -1.1D-16, 5.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.638109 4 C px 49 0.575560 4 C px + 67 -0.353361 5 C px 25 -0.342364 2 O px + 39 -0.342364 3 O px 21 -0.299083 2 O px + 35 -0.299083 3 O px 11 0.256687 1 Na px + 63 -0.229493 5 C px 7 -0.167066 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.354117D-01 Symmetry=a1 + MO Center= 5.6D-15, 6.6D-15, -3.0D+00, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.955151 1 Na s 10 -1.691011 1 Na s + 9 -0.474548 1 Na pz 13 0.384587 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.536291D-01 Symmetry=a1 + MO Center= -6.7D-17, 2.6D-14, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.829339 5 C s 76 -1.410958 6 H s + 78 -1.410958 7 H s 69 0.691426 5 C pz + 10 0.352574 1 Na s 13 0.258716 1 Na pz + 65 0.244186 5 C pz 6 -0.180833 1 Na s + 62 0.175448 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.704879D-01 Symmetry=b2 + MO Center= 1.4D-17, -2.9D-14, 1.0D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.280216 6 H s 78 -1.280216 7 H s + 68 1.164179 5 C py 8 0.835950 1 Na py + 12 -0.466151 1 Na py 64 0.339359 5 C py + 54 -0.165491 4 C py + + Vector 30 Occ=0.000000D+00 E= 1.795139D-01 Symmetry=b1 + MO Center= -5.1D-15, 5.5D-16, -1.9D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.383395 1 Na px 11 -0.859237 1 Na px + 3 -0.222823 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.035827D-01 Symmetry=b2 + MO Center= 2.5D-17, -4.5D-15, -5.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.191854 1 Na py 76 -0.990110 6 H s + 78 0.990110 7 H s 68 -0.868564 5 C py + 12 -0.706346 1 Na py 64 -0.267717 5 C py + 4 -0.176869 1 Na py 24 0.167282 2 O s + 38 -0.167282 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.353558D-01 Symmetry=a1 + MO Center= 1.5D-15, -4.8D-15, -7.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.491977 1 Na pz 52 1.370543 4 C s + 66 -1.297178 5 C s 69 1.011374 5 C pz + 6 0.974428 1 Na s 55 0.978056 4 C pz + 13 -0.713194 1 Na pz 10 -0.540996 1 Na s + 24 -0.363006 2 O s 38 -0.363006 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.855066D-01 Symmetry=a1 + MO Center= -6.1D-16, -3.8D-16, 7.9D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.815785 4 C s 69 1.897607 5 C pz + 66 -1.414419 5 C s 55 1.119272 4 C pz + 9 -0.748983 1 Na pz 6 -0.495052 1 Na s + 76 -0.410048 6 H s 78 -0.410048 7 H s + 27 -0.361994 2 O pz 41 -0.361994 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.787716D-01 Symmetry=a1 + MO Center= -2.8D-16, -1.3D-13, -1.2D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.901600 4 C pz 52 -1.543957 4 C s + 24 1.040860 2 O s 38 1.040860 3 O s + 66 -0.962877 5 C s 69 0.942879 5 C pz + 26 0.770089 2 O py 40 -0.770089 3 O py + 51 0.412805 4 C pz 9 0.321099 1 Na pz + + Vector 35 Occ=0.000000D+00 E= 3.892149D-01 Symmetry=b2 + MO Center= 1.8D-18, 1.5D-13, 6.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.617272 4 C py 24 1.582937 2 O s + 38 -1.582937 3 O s 68 -0.979610 5 C py + 76 -0.780368 6 H s 78 0.780368 7 H s + 26 0.495679 2 O py 40 0.495679 3 O py + 27 0.466557 2 O pz 41 -0.466557 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.165642D-01 Symmetry=a2 + MO Center= -2.2D-16, 2.1D-16, -1.9D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.999264 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.226838D-01 Symmetry=b1 + MO Center= 3.6D-15, 3.7D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.969940 1 Na d 1 53 -0.241524 4 C px + 49 0.223742 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.248237D-01 Symmetry=a1 + MO Center= -2.9D-15, -3.7D-15, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.923646 1 Na d 2 55 0.831398 4 C pz + 69 0.733108 5 C pz 66 -0.589440 5 C s + 24 0.382685 2 O s 38 0.382685 3 O s + 26 0.269442 2 O py 40 -0.269442 3 O py + 51 0.259646 4 C pz 16 0.244956 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.417156D-01 Symmetry=b1 + MO Center= 1.1D-16, -1.9D-17, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.013799 5 C px 63 0.981392 5 C px + 49 0.363756 4 C px 53 -0.248727 4 C px + 11 0.151771 1 Na px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 6 Occ=1.000000D+00 E=-2.176224D+00 Symmetry=a1 + MO Center= -7.8D-18, 1.1D-18, -1.9D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026633 1 Na s 1 -0.246111 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.110331D+00 Symmetry=a1 + MO Center= 3.5D-16, -5.4D-16, -1.9D+00, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.976370 1 Na pz + + Vector 8 Occ=1.000000D+00 E=-1.109032D+00 Symmetry=b1 + MO Center= -3.2D-16, 3.5D-17, -1.9D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995919 1 Na px + + Vector 9 Occ=1.000000D+00 E=-1.107914D+00 Symmetry=b2 + MO Center= -4.4D-18, 2.2D-16, -1.9D+00, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994312 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.021146D+00 Symmetry=a1 + MO Center= -1.1D-16, 1.7D-15, 1.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.276593 2 O s 34 0.276593 3 O s + 24 0.270600 2 O s 38 0.270600 3 O s + 48 0.258352 4 C s 5 -0.192943 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.289202D-01 Symmetry=b2 + MO Center= -5.0D-17, -1.3D-15, 1.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.334625 2 O s 38 -0.334625 3 O s + 20 0.329296 2 O s 34 -0.329296 3 O s + 50 -0.260907 4 C py 19 -0.151321 2 O s + 33 0.151321 3 O s + + Vector 12 Occ=1.000000D+00 E=-6.788014D-01 Symmetry=a1 + MO Center= -2.3D-16, 1.6D-15, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.356387 5 C s 66 0.309732 5 C s + 51 0.228580 4 C pz 61 -0.182266 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.012056D-01 Symmetry=a1 + MO Center= -5.2D-17, 4.3D-15, 1.2D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.291995 5 C pz 48 0.269263 4 C s + 52 0.232069 4 C s 24 -0.225363 2 O s + 38 -0.225363 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.341029D-01 Symmetry=b2 + MO Center= 1.8D-16, -7.4D-14, 1.2D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.339010 5 C py 50 0.240485 4 C py + 23 -0.184171 2 O pz 37 0.184171 3 O pz + 24 0.180009 2 O s 38 -0.180009 3 O s + 75 -0.174378 6 H s 77 0.174378 7 H s + + Vector 15 Occ=1.000000D+00 E=-4.302462D-01 Symmetry=a1 + MO Center= -3.9D-19, 7.5D-14, 5.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.347666 4 C pz 22 -0.299066 2 O py + 36 0.299066 3 O py 65 -0.233433 5 C pz + 24 0.201743 2 O s 38 0.201743 3 O s + 26 -0.174429 2 O py 40 0.174429 3 O py + + Vector 16 Occ=1.000000D+00 E=-3.916147D-01 Symmetry=b1 + MO Center= 1.5D-16, -5.0D-15, 2.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.383228 4 C px 21 0.311019 2 O px + 35 0.311019 3 O px 53 0.204820 4 C px + 25 0.193877 2 O px 39 0.193877 3 O px + + Vector 17 Occ=1.000000D+00 E=-3.818029D-01 Symmetry=b2 + MO Center= -1.5D-16, -5.2D-15, 1.0D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.291930 5 C py 50 0.277805 4 C py + 22 -0.241431 2 O py 36 -0.241431 3 O py + 75 0.177541 6 H s 77 -0.177541 7 H s + 23 -0.176551 2 O pz 37 0.176551 3 O pz + 76 0.175624 6 H s 78 -0.175624 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.576738D-01 Symmetry=a1 + MO Center= 1.8D-16, 1.8D-14, 2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.403184 2 O pz 37 0.403184 3 O pz + 27 0.281354 2 O pz 41 0.281354 3 O pz + 65 0.238148 5 C pz 66 -0.225884 5 C s + 6 -0.190428 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.456663D-01 Symmetry=a2 + MO Center= -2.2D-16, 5.0D-15, -7.3D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.452012 2 O px 35 -0.452012 3 O px + 25 0.361000 2 O px 39 -0.361000 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.384149D-01 Symmetry=b2 + MO Center= -3.1D-17, -2.1D-14, 8.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.334182 2 O pz 37 0.334182 3 O pz + 22 0.322029 2 O py 36 0.322029 3 O py + 26 0.260534 2 O py 40 0.260534 3 O py + 27 -0.227094 2 O pz 41 0.227094 3 O pz + + Vector 21 Occ=0.000000D+00 E=-8.631525D-02 Symmetry=b1 + MO Center= -1.1D-16, -1.7D-17, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.491585 5 C px 63 0.452750 5 C px + 21 -0.213091 2 O px 35 -0.213091 3 O px + 25 -0.182044 2 O px 39 -0.182044 3 O px + 49 0.159891 4 C px + + Vector 22 Occ=0.000000D+00 E=-1.256929D-03 Symmetry=a1 + MO Center= 7.3D-15, -4.4D-15, -2.3D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.142014 1 Na s 2 -0.196031 1 Na s + 66 -0.182681 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.086479D-02 Symmetry=b1 + MO Center= -7.6D-15, 5.2D-16, -1.9D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.031597 1 Na px + + Vector 24 Occ=0.000000D+00 E= 3.166110D-02 Symmetry=b2 + MO Center= -1.2D-16, -1.0D-14, -2.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.091795 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.818695D-02 Symmetry=a1 + MO Center= 2.0D-16, 1.1D-14, -1.5D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.233208 1 Na pz 10 0.502078 1 Na s + 6 -0.370701 1 Na s 9 -0.249349 1 Na pz + 66 -0.249663 5 C s 24 -0.177408 2 O s + 38 -0.177408 3 O s + + Vector 26 Occ=0.000000D+00 E= 1.091490D-01 Symmetry=b1 + MO Center= 4.2D-16, 1.1D-15, 7.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.626433 4 C px 49 0.559794 4 C px + 67 -0.482891 5 C px 25 -0.329471 2 O px + 39 -0.329471 3 O px 21 -0.277059 2 O px + 35 -0.277059 3 O px 63 -0.267968 5 C px + 11 0.225301 1 Na px 7 -0.154131 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.354844D-01 Symmetry=a1 + MO Center= 5.4D-15, 4.2D-15, -3.0D+00, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.953408 1 Na s 10 -1.692779 1 Na s + 9 -0.480825 1 Na pz 13 0.383596 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.650783D-01 Symmetry=a1 + MO Center= -2.3D-16, -2.6D-16, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.736152 5 C s 76 -1.435539 6 H s + 78 -1.435539 7 H s 69 0.818505 5 C pz + 10 0.295970 1 Na s 65 0.259488 5 C pz + 13 0.214125 1 Na pz 62 0.174731 5 C s + 9 0.168718 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.734724D-01 Symmetry=b2 + MO Center= -8.1D-16, 6.4D-15, 7.0D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.207797 6 H s 78 -1.207797 7 H s + 68 1.108625 5 C py 8 0.924001 1 Na py + 12 -0.519295 1 Na py 64 0.318532 5 C py + 54 -0.156266 4 C py + + Vector 30 Occ=0.000000D+00 E= 1.802323D-01 Symmetry=b1 + MO Center= -6.6D-15, 1.3D-15, -1.9D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.384039 1 Na px 11 -0.859272 1 Na px + 3 -0.222772 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.056761D-01 Symmetry=b2 + MO Center= -2.5D-16, -8.8D-16, -2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.124965 1 Na py 76 -1.088853 6 H s + 78 1.088853 7 H s 68 -0.964704 5 C py + 12 -0.668002 1 Na py 64 -0.292004 5 C py + 4 -0.166459 1 Na py 24 0.160510 2 O s + 38 -0.160510 3 O s 54 0.156457 4 C py + + Vector 32 Occ=0.000000D+00 E= 2.401652D-01 Symmetry=a1 + MO Center= 7.3D-16, -8.0D-15, -9.7D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.540063 1 Na pz 66 -1.267750 5 C s + 52 1.139402 4 C s 6 1.028991 1 Na s + 55 0.850331 4 C pz 69 0.790256 5 C pz + 13 -0.758159 1 Na pz 10 -0.587874 1 Na s + 24 -0.356074 2 O s 38 -0.356074 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.920081D-01 Symmetry=a1 + MO Center= -5.0D-16, -7.5D-16, 1.0D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.009362 4 C s 69 1.967383 5 C pz + 66 -1.603709 5 C s 55 1.175800 4 C pz + 9 -0.619636 1 Na pz 6 -0.396190 1 Na s + 27 -0.361752 2 O pz 41 -0.361752 3 O pz + 76 -0.342841 6 H s 78 -0.342841 7 H s + + Vector 34 Occ=0.000000D+00 E= 3.795024D-01 Symmetry=a1 + MO Center= 2.1D-17, 6.1D-16, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.931213 4 C pz 52 -1.472846 4 C s + 24 1.031609 2 O s 38 1.031609 3 O s + 66 -1.005579 5 C s 69 0.978947 5 C pz + 26 0.764555 2 O py 40 -0.764555 3 O py + 51 0.414160 4 C pz 9 0.321323 1 Na pz + + Vector 35 Occ=0.000000D+00 E= 3.902583D-01 Symmetry=b2 + MO Center= 3.6D-17, -5.6D-15, 6.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.628938 4 C py 24 1.589783 2 O s + 38 -1.589783 3 O s 68 -1.006590 5 C py + 76 -0.798471 6 H s 78 0.798471 7 H s + 26 0.496676 2 O py 40 0.496676 3 O py + 27 0.466650 2 O pz 41 -0.466650 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.168551D-01 Symmetry=a2 + MO Center= 1.2D-15, -4.9D-16, -1.9D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.999821 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.235640D-01 Symmetry=b1 + MO Center= -4.4D-15, 2.9D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.969456 1 Na d 1 53 -0.247310 4 C px + 49 0.227126 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.251898D-01 Symmetry=a1 + MO Center= 5.1D-15, -1.2D-14, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.921950 1 Na d 2 55 0.862745 4 C pz + 69 0.748152 5 C pz 66 -0.614441 5 C s + 24 0.393700 2 O s 38 0.393700 3 O s + 26 0.277379 2 O py 40 -0.277379 3 O py + 51 0.267235 4 C pz 16 0.242517 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.520281D-01 Symmetry=b2 + MO Center= 8.0D-18, -1.2D-14, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.217613 1 Na d -1 54 -1.017193 4 C py + 8 0.495124 1 Na py 27 -0.441635 2 O pz + 41 0.441635 3 O pz 23 -0.241362 2 O pz + 37 0.241362 3 O pz 76 0.224016 6 H s + 78 -0.224016 7 H s 24 -0.193056 2 O s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 41 39 + overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.963 1.000 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 42 43 44 45 46 47 48 49 50 + overlap 0.960 0.959 1.000 0.966 0.998 1.000 0.988 0.973 1.000 0.981 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.991 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.992 1.000 1.000 0.997 1.000 0.998 1.000 0.989 0.997 1.000 + + + alpha 71 72 73 74 75 76 77 78 + beta 71 72 73 74 75 76 77 78 + overlap 0.995 0.997 0.999 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7545 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.19057569 + + moments of inertia (a.u.) + ------------------ + 699.762120229144 0.000000000000 0.000000000000 + 0.000000000000 549.701239432407 0.000000000000 + 0.000000000000 0.000000000000 150.060880796737 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 + + 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 -2.374091 -2.350330 0.975744 -0.999504 + + 2 2 0 0 -20.395168 -11.227999 -9.167169 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 -26.376268 -52.819669 -51.678324 78.121725 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -5.488436 -156.494128 -142.973989 293.979681 + + + Parallel integral file used 31 records with 0 large values + + Line search: + step= 1.00 grad=-5.9D-04 hess= 1.2D-04 energy= -390.211573 mode=downhill + new step= 2.55 predicted energy= -390.211852 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 na 11.0000 0.00000000 0.00000000 -1.96629508 + 2 o 8.0000 0.00000000 -1.12736101 -0.02052039 + 3 o 8.0000 0.00000000 1.12736101 -0.02052039 + 4 c 6.0000 0.00000000 0.00000000 0.58458140 + 5 c 6.0000 0.00000000 0.00000000 2.06232662 + 6 h 1.0000 0.00000000 -0.92653766 2.63043516 + 7 h 1.0000 0.00000000 0.92653766 2.63043516 + + Atomic Mass + ----------- + + na 22.989800 + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 169.9910900051 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -1.5406061309 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 4 5 6 + + + NWChem DFT Module + ----------------- + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.40 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.98724 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 11.000 1.755 + 2 8.000 1.720 + 3 8.000 1.720 + 4 6.000 2.000 + 5 6.000 2.000 + 6 1.000 1.300 + 7 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 -3.71575891 1.755 + 2 0.00000000 -2.13040341 -0.03877792 1.720 + 3 0.00000000 2.13040341 -0.03877792 1.720 + 4 0.00000000 0.00000000 1.10469867 2.000 + 5 0.00000000 0.00000000 3.89723221 2.000 + 6 0.00000000 -1.75090229 4.97080169 1.300 + 7 0.00000000 1.75090229 4.97080169 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 12, 28 ) 28 + 5 ( 24, 60 ) 60 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 108 + molecular surface = 96.039 angstrom**2 + molecular volume = 57.069 angstrom**3 + G(cav/disp) = 1.340 kcal/mol + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 7 + No. of electrons : 41 + Alpha electrons : 21 + Beta electrons : 20 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 78 + number of shells: 36 + 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. + --- ---------- --------- --------- --------- + na 1.80 88 11.0 434 + o 0.60 49 9.0 434 + c 0.70 49 13.0 434 + h 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 280 + 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 30 iters 30 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 : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + Time after variat. SCF: 32.7 + Time prior to 1st pass: 32.7 + + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 14 Max. records in file = 2207 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.206D+05 #integrals = 1.262D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 11774 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037228 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -390.1661472872 -5.60D+02 1.73D-03 2.58D-03 33.7 + 1.73D-03 2.51D-03 + d= 0,ls=0.0,diis 2 -390.1687335026 -2.59D-03 4.62D-04 1.29D-03 34.0 + 4.45D-04 1.22D-03 + d= 0,ls=0.0,diis 3 -390.1692196332 -4.86D-04 1.33D-04 2.01D-04 34.4 + 1.29D-04 1.99D-04 + d= 0,ls=0.0,diis 4 -390.1692817602 -6.21D-05 4.81D-05 4.99D-05 34.7 + 4.68D-05 4.90D-05 + d= 0,ls=0.0,diis 5 -390.1693001549 -1.84D-05 1.25D-05 1.81D-06 35.1 + 1.16D-05 1.61D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -390.1693010175 -8.63D-07 2.13D-06 1.78D-08 35.5 + 1.99D-06 1.44D-08 + d= 0,ls=0.0,diis 7 -390.1693010284 -1.09D-08 1.26D-06 4.63D-09 35.8 + 1.33D-06 6.16D-09 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037228 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -390.2087103410 -3.94D-02 1.54D-03 2.38D-03 36.3 + 1.54D-03 2.34D-03 + d= 0,ls=0.0,diis 2 -390.2118041872 -3.09D-03 3.59D-04 7.72D-04 36.9 + 3.42D-04 7.45D-04 + d= 0,ls=0.0,diis 3 -390.2120050522 -2.01D-04 1.39D-04 3.19D-04 37.4 + 1.35D-04 3.13D-04 + d= 0,ls=0.0,diis 4 -390.2121113827 -1.06D-04 4.35D-05 3.83D-05 37.9 + 4.34D-05 3.80D-05 + d= 0,ls=0.0,diis 5 -390.2121268047 -1.54D-05 9.69D-06 1.07D-06 38.4 + 8.37D-06 8.77D-07 + d= 0,ls=0.0,diis 6 -390.2121272982 -4.94D-07 1.43D-06 1.62D-08 38.9 + 1.58D-06 1.67D-08 + + + Total DFT energy = -390.212127298212 + One electron energy = -879.352089810292 + Coulomb energy = 362.190363259866 + Exchange-Corr. energy = -43.334530355683 + Nuclear repulsion energy = 169.991090005099 + + Numeric. integr. density = 40.999998799014 + + Total iterative time = 6.2s + + + COSMO solvation results + ----------------------- + + gas phase energy = -390.1693010284 + sol phase energy = -390.2121272982 + (electrostatic) solvation energy = 0.0428262698 ( 26.87 kcal/mol) + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 11.0 11.0 + a2 1.0 1.0 + b1 3.0 2.0 + b2 6.0 6.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 6 Occ=1.000000D+00 E=-2.178324D+00 Symmetry=a1 + MO Center= 7.0D-18, -3.3D-18, -2.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026701 1 Na s 1 -0.246118 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.111827D+00 Symmetry=a1 + MO Center= 3.0D-16, -2.2D-16, -1.9D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.979659 1 Na pz + + Vector 8 Occ=1.000000D+00 E=-1.111169D+00 Symmetry=b1 + MO Center= -3.5D-16, 1.8D-17, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995970 1 Na px + + Vector 9 Occ=1.000000D+00 E=-1.110022D+00 Symmetry=b2 + MO Center= -7.0D-18, 1.3D-16, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994609 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.021766D+00 Symmetry=a1 + MO Center= -4.2D-17, 1.1D-14, 1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.279658 2 O s 34 0.279658 3 O s + 24 0.273386 2 O s 38 0.273386 3 O s + 48 0.254922 4 C s 5 -0.176350 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.313883D-01 Symmetry=b2 + MO Center= 5.0D-16, -1.2D-14, 1.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.337900 2 O s 38 -0.337900 3 O s + 20 0.331687 2 O s 34 -0.331687 3 O s + 50 -0.255122 4 C py 19 -0.151917 2 O s + 33 0.151917 3 O s + + Vector 12 Occ=1.000000D+00 E=-7.117167D-01 Symmetry=a1 + MO Center= -1.7D-16, -4.2D-16, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.377746 5 C s 66 0.374438 5 C s + 51 0.210093 4 C pz 61 -0.191935 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.106644D-01 Symmetry=a1 + MO Center= -5.8D-17, 2.7D-15, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.313248 5 C pz 48 -0.270086 4 C s + 52 -0.242061 4 C s 24 0.219435 2 O s + 38 0.219435 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.402452D-01 Symmetry=b2 + MO Center= 4.3D-16, -4.4D-15, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.369421 5 C py 50 0.222691 4 C py + 75 -0.177716 6 H s 77 0.177716 7 H s + 68 0.171491 5 C py 23 -0.170592 2 O pz + 37 0.170592 3 O pz 24 0.164787 2 O s + 38 -0.164787 3 O s + + Vector 15 Occ=1.000000D+00 E=-4.335254D-01 Symmetry=a1 + MO Center= 4.9D-16, 8.8D-15, 5.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.341699 4 C pz 22 -0.304590 2 O py + 36 0.304590 3 O py 65 -0.232657 5 C pz + 24 0.206764 2 O s 38 0.206764 3 O s + 26 -0.176798 2 O py 40 0.176798 3 O py + + Vector 16 Occ=1.000000D+00 E=-4.035469D-01 Symmetry=b1 + MO Center= -3.6D-16, 1.3D-15, 4.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.365917 4 C px 21 0.303960 2 O px + 35 0.303960 3 O px 25 0.187549 2 O px + 39 0.187549 3 O px 53 0.188420 4 C px + 63 0.170144 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.853378D-01 Symmetry=b2 + MO Center= -1.1D-30, -1.3D-15, 8.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.292679 4 C py 64 -0.279211 5 C py + 22 -0.250228 2 O py 36 -0.250228 3 O py + 23 -0.190050 2 O pz 37 0.190050 3 O pz + 75 0.159709 6 H s 77 -0.159709 7 H s + 76 0.152893 6 H s 78 -0.152893 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.639142D-01 Symmetry=a1 + MO Center= -2.9D-18, 4.9D-16, 2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.403812 2 O pz 37 0.403812 3 O pz + 27 0.281576 2 O pz 41 0.281576 3 O pz + 65 0.239445 5 C pz 66 -0.234519 5 C s + 6 -0.184675 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.607730D-01 Symmetry=a2 + MO Center= 2.7D-17, 3.4D-15, -9.4D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.456750 2 O px 35 -0.456750 3 O px + 25 0.356335 2 O px 39 -0.356335 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.406375D-01 Symmetry=b2 + MO Center= -1.1D-15, -6.3D-15, 7.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.334882 2 O pz 37 0.334882 3 O pz + 22 0.322536 2 O py 36 0.322536 3 O py + 26 0.259823 2 O py 40 0.259823 3 O py + 27 -0.227123 2 O pz 41 0.227123 3 O pz + + Vector 21 Occ=1.000000D+00 E=-2.292944D-01 Symmetry=b1 + MO Center= -1.5D-16, -6.1D-15, 1.7D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.551311 5 C px 67 0.470358 5 C px + 21 -0.205627 2 O px 35 -0.205627 3 O px + 25 -0.153515 2 O px 39 -0.153515 3 O px + + Vector 22 Occ=0.000000D+00 E=-2.093668D-03 Symmetry=a1 + MO Center= 3.0D-15, -1.2D-14, -2.3D+00, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.138235 1 Na s 2 -0.197619 1 Na s + 66 -0.190919 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.025785D-02 Symmetry=b1 + MO Center= -5.3D-15, 7.1D-16, -1.9D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.020013 1 Na px 49 -0.155132 4 C px + 53 -0.155329 4 C px + + Vector 24 Occ=0.000000D+00 E= 3.138242D-02 Symmetry=b2 + MO Center= -1.6D-17, 2.5D-14, -2.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.089546 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.731461D-02 Symmetry=a1 + MO Center= 1.8D-15, -1.5D-14, -1.6D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.226794 1 Na pz 10 0.475676 1 Na s + 6 -0.358979 1 Na s 66 -0.254676 5 C s + 9 -0.240923 1 Na pz 24 -0.177150 2 O s + 38 -0.177150 3 O s + + Vector 26 Occ=0.000000D+00 E= 8.296276D-02 Symmetry=b1 + MO Center= -9.1D-17, 1.3D-15, 5.1D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.630404 4 C px 49 0.574293 4 C px + 67 -0.349667 5 C px 25 -0.340025 2 O px + 39 -0.340025 3 O px 21 -0.299228 2 O px + 35 -0.299228 3 O px 11 0.258213 1 Na px + 63 -0.230256 5 C px 7 -0.157346 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.347174D-01 Symmetry=a1 + MO Center= 9.6D-16, 2.6D-15, -3.0D+00, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.967933 1 Na s 10 -1.699708 1 Na s + 9 -0.452501 1 Na pz 13 0.376124 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.528479D-01 Symmetry=a1 + MO Center= 7.7D-17, -4.2D-16, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.850930 5 C s 76 -1.411768 6 H s + 78 -1.411768 7 H s 69 0.681631 5 C pz + 10 0.359799 1 Na s 13 0.257560 1 Na pz + 65 0.240115 5 C pz 6 -0.198215 1 Na s + 62 0.177510 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.696721D-01 Symmetry=b2 + MO Center= -7.3D-18, 4.9D-16, 1.1D+00, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.272679 6 H s 78 -1.272679 7 H s + 68 1.149629 5 C py 8 0.828056 1 Na py + 12 -0.468712 1 Na py 64 0.339680 5 C py + + Vector 30 Occ=0.000000D+00 E= 1.786828D-01 Symmetry=b1 + MO Center= -2.1D-15, 1.0D-15, -1.9D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.382809 1 Na px 11 -0.862010 1 Na px + 3 -0.222752 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.022548D-01 Symmetry=b2 + MO Center= -5.4D-16, 3.9D-15, -5.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.191081 1 Na py 76 -0.978058 6 H s + 78 0.978058 7 H s 68 -0.855511 5 C py + 12 -0.706716 1 Na py 64 -0.265817 5 C py + 4 -0.178162 1 Na py 24 0.160678 2 O s + 38 -0.160678 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.334705D-01 Symmetry=a1 + MO Center= 1.8D-15, -9.0D-15, -7.9D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.460891 1 Na pz 52 1.400489 4 C s + 66 -1.248696 5 C s 69 1.013204 5 C pz + 55 0.942104 4 C pz 6 0.918438 1 Na s + 13 -0.707442 1 Na pz 10 -0.515957 1 Na s + 24 -0.359498 2 O s 38 -0.359498 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.821576D-01 Symmetry=a1 + MO Center= -6.0D-16, -8.3D-16, 7.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.778370 4 C s 69 1.852437 5 C pz + 66 -1.334023 5 C s 55 1.057206 4 C pz + 9 -0.767185 1 Na pz 6 -0.490139 1 Na s + 76 -0.424239 6 H s 78 -0.424239 7 H s + 27 -0.359702 2 O pz 41 -0.359702 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.744406D-01 Symmetry=a1 + MO Center= -1.5D-16, 1.4D-15, -5.9D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.930882 4 C pz 52 -1.421587 4 C s + 24 1.019678 2 O s 38 1.019678 3 O s + 66 -1.002716 5 C s 69 1.006537 5 C pz + 26 0.762820 2 O py 40 -0.762820 3 O py + 51 0.429178 4 C pz 9 0.300636 1 Na pz + + Vector 35 Occ=0.000000D+00 E= 3.853749D-01 Symmetry=b2 + MO Center= -5.3D-17, -6.5D-15, 6.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.563864 4 C py 24 1.543647 2 O s + 38 -1.543647 3 O s 68 -0.967166 5 C py + 76 -0.787699 6 H s 78 0.787699 7 H s + 26 0.492924 2 O py 40 0.492924 3 O py + 27 0.462765 2 O pz 41 -0.462765 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.156098D-01 Symmetry=a2 + MO Center= 8.5D-16, -1.0D-16, -1.9D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.998245 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.204940D-01 Symmetry=b1 + MO Center= 6.0D-16, 3.2D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.967153 1 Na d 1 53 -0.241545 4 C px + 49 0.221565 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.231437D-01 Symmetry=a1 + MO Center= 1.4D-16, -9.1D-15, -1.6D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.925599 1 Na d 2 55 0.760525 4 C pz + 69 0.709027 5 C pz 66 -0.551864 5 C s + 24 0.333547 2 O s 38 0.333547 3 O s + 51 0.255235 4 C pz 16 0.250990 1 Na d 0 + 26 0.242583 2 O py 40 -0.242583 3 O py + + Vector 39 Occ=0.000000D+00 E= 5.411039D-01 Symmetry=b1 + MO Center= 1.2D-16, 9.0D-17, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.013692 5 C px 63 0.981039 5 C px + 49 0.365659 4 C px 53 -0.248183 4 C px + 11 0.150184 1 Na px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 6 Occ=1.000000D+00 E=-2.178323D+00 Symmetry=a1 + MO Center= -6.3D-19, 1.2D-18, -2.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026702 1 Na s 1 -0.246118 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.111747D+00 Symmetry=a1 + MO Center= -2.1D-16, -8.5D-16, -1.9D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.980683 1 Na pz + + Vector 8 Occ=1.000000D+00 E=-1.111136D+00 Symmetry=b1 + MO Center= 3.2D-16, 3.3D-17, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995968 1 Na px + + Vector 9 Occ=1.000000D+00 E=-1.110023D+00 Symmetry=b2 + MO Center= 9.0D-18, 6.6D-16, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994658 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.018279D+00 Symmetry=a1 + MO Center= -2.1D-17, 1.2D-14, 1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.278135 2 O s 34 0.278135 3 O s + 24 0.272739 2 O s 38 0.272739 3 O s + 48 0.258022 4 C s 5 -0.170703 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.268097D-01 Symmetry=b2 + MO Center= 1.2D-30, -1.2D-14, 1.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.336473 2 O s 38 -0.336473 3 O s + 20 0.329933 2 O s 34 -0.329933 3 O s + 50 -0.257908 4 C py 19 -0.151466 2 O s + 33 0.151466 3 O s + + Vector 12 Occ=1.000000D+00 E=-6.789785D-01 Symmetry=a1 + MO Center= 8.4D-17, 2.1D-16, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.356851 5 C s 66 0.310221 5 C s + 51 0.226089 4 C pz 61 -0.182399 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.027037D-01 Symmetry=a1 + MO Center= -3.4D-18, 5.4D-17, 1.2D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.293408 5 C pz 48 0.270477 4 C s + 52 0.233493 4 C s 24 -0.224445 2 O s + 38 -0.224445 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.336128D-01 Symmetry=b2 + MO Center= 1.0D-31, -9.9D-18, 1.2D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.340811 5 C py 50 0.239908 4 C py + 23 -0.182450 2 O pz 37 0.182450 3 O pz + 24 0.177976 2 O s 38 -0.177976 3 O s + 75 -0.175233 6 H s 77 0.175233 7 H s + + Vector 15 Occ=1.000000D+00 E=-4.297610D-01 Symmetry=a1 + MO Center= -2.3D-16, 1.1D-14, 5.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.348746 4 C pz 22 -0.299256 2 O py + 36 0.299256 3 O py 65 -0.233558 5 C pz + 24 0.201643 2 O s 38 0.201643 3 O s + 26 -0.174635 2 O py 40 0.174635 3 O py + + Vector 16 Occ=1.000000D+00 E=-3.897273D-01 Symmetry=b1 + MO Center= 1.1D-16, -2.5D-17, 2.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.382772 4 C px 21 0.310824 2 O px + 35 0.310824 3 O px 53 0.206968 4 C px + 25 0.194502 2 O px 39 0.194502 3 O px + + Vector 17 Occ=1.000000D+00 E=-3.813428D-01 Symmetry=b2 + MO Center= -1.3D-16, -7.6D-15, 1.0D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.290303 5 C py 50 0.279266 4 C py + 22 -0.241657 2 O py 36 -0.241657 3 O py + 23 -0.177838 2 O pz 37 0.177838 3 O pz + 75 0.176603 6 H s 77 -0.176603 7 H s + 76 0.175004 6 H s 78 -0.175004 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.584213D-01 Symmetry=a1 + MO Center= -6.7D-17, 2.1D-14, 2.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.403453 2 O pz 37 0.403453 3 O pz + 27 0.281552 2 O pz 41 0.281552 3 O pz + 65 0.235523 5 C pz 66 -0.222797 5 C s + 6 -0.189825 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.454449D-01 Symmetry=a2 + MO Center= -6.1D-17, -1.8D-16, -9.0D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.451923 2 O px 35 -0.451923 3 O px + 25 0.361207 2 O px 39 -0.361207 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.384909D-01 Symmetry=b2 + MO Center= 8.4D-17, -2.5D-14, 7.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.333966 2 O pz 37 0.333966 3 O pz + 22 0.322081 2 O py 36 0.322081 3 O py + 26 0.260121 2 O py 40 0.260121 3 O py + 27 -0.227206 2 O pz 41 0.227206 3 O pz + + Vector 21 Occ=0.000000D+00 E=-8.730509D-02 Symmetry=b1 + MO Center= -3.6D-17, -8.2D-16, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.490179 5 C px 63 0.451785 5 C px + 21 -0.214238 2 O px 35 -0.214238 3 O px + 25 -0.183178 2 O px 39 -0.183178 3 O px + 49 0.162116 4 C px + + Vector 22 Occ=0.000000D+00 E=-1.767435D-03 Symmetry=a1 + MO Center= 7.5D-15, 6.0D-15, -2.3D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.138025 1 Na s 2 -0.197257 1 Na s + 66 -0.179365 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.059979D-02 Symmetry=b1 + MO Center= -1.5D-14, 3.1D-16, -2.0D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.029948 1 Na px + + Vector 24 Occ=0.000000D+00 E= 3.144817D-02 Symmetry=b2 + MO Center= 6.5D-18, -2.1D-14, -2.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.089607 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.803160D-02 Symmetry=a1 + MO Center= 5.4D-15, 1.2D-14, -1.6D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.231304 1 Na pz 10 0.490034 1 Na s + 6 -0.361859 1 Na s 66 -0.250163 5 C s + 9 -0.241645 1 Na pz 24 -0.179953 2 O s + 38 -0.179953 3 O s + + Vector 26 Occ=0.000000D+00 E= 1.058942D-01 Symmetry=b1 + MO Center= -6.8D-16, 1.3D-15, 7.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.618967 4 C px 49 0.558479 4 C px + 67 -0.480505 5 C px 25 -0.326952 2 O px + 39 -0.326952 3 O px 21 -0.276944 2 O px + 35 -0.276944 3 O px 63 -0.269971 5 C px + 11 0.221923 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.347921D-01 Symmetry=a1 + MO Center= 2.0D-15, 3.2D-15, -3.0D+00, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.966876 1 Na s 10 -1.702133 1 Na s + 9 -0.458569 1 Na pz 13 0.374753 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.643838D-01 Symmetry=a1 + MO Center= 6.2D-17, -2.4D-16, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.761687 5 C s 76 -1.438696 6 H s + 78 -1.438696 7 H s 69 0.809575 5 C pz + 10 0.302141 1 Na s 65 0.256168 5 C pz + 13 0.213553 1 Na pz 62 0.176581 5 C s + 9 0.155863 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.726725D-01 Symmetry=b2 + MO Center= -8.2D-18, 8.9D-16, 7.0D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.199645 6 H s 78 -1.199645 7 H s + 68 1.093668 5 C py 8 0.917317 1 Na py + 12 -0.522646 1 Na py 64 0.318657 5 C py + + Vector 30 Occ=0.000000D+00 E= 1.793826D-01 Symmetry=b1 + MO Center= -1.2D-15, 8.7D-17, -1.9D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.383587 1 Na px 11 -0.862156 1 Na px + 3 -0.222735 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.043310D-01 Symmetry=b2 + MO Center= 3.9D-16, 3.5D-15, -2.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.123794 1 Na py 76 -1.077351 6 H s + 78 1.077351 7 H s 68 -0.951492 5 C py + 12 -0.667585 1 Na py 64 -0.290504 5 C py + 4 -0.167624 1 Na py 24 0.152966 2 O s + 38 -0.152966 3 O s 54 0.150986 4 C py + + Vector 32 Occ=0.000000D+00 E= 2.382601D-01 Symmetry=a1 + MO Center= 1.5D-15, -3.3D-15, -1.0D+00, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.513222 1 Na pz 66 -1.224596 5 C s + 52 1.165670 4 C s 6 0.975147 1 Na s + 55 0.817076 4 C pz 69 0.790362 5 C pz + 13 -0.753835 1 Na pz 10 -0.563336 1 Na s + 24 -0.351246 2 O s 38 -0.351246 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.885568D-01 Symmetry=a1 + MO Center= -2.9D-16, -4.8D-17, 9.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.977675 4 C s 69 1.921398 5 C pz + 66 -1.520499 5 C s 55 1.108729 4 C pz + 9 -0.636749 1 Na pz 6 -0.393337 1 Na s + 27 -0.359706 2 O pz 41 -0.359706 3 O pz + 76 -0.357833 6 H s 78 -0.357833 7 H s + + Vector 34 Occ=0.000000D+00 E= 3.752761D-01 Symmetry=a1 + MO Center= 7.2D-17, 3.9D-14, -4.6D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.963672 4 C pz 52 -1.342785 4 C s + 66 -1.051068 5 C s 69 1.047813 5 C pz + 24 1.009751 2 O s 38 1.009751 3 O s + 26 0.756710 2 O py 40 -0.756710 3 O py + 51 0.430749 4 C pz 9 0.300456 1 Na pz + + Vector 35 Occ=0.000000D+00 E= 3.864338D-01 Symmetry=b2 + MO Center= -1.5D-17, -2.4D-14, 6.6D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.575599 4 C py 24 1.550504 2 O s + 38 -1.550504 3 O s 68 -0.994894 5 C py + 76 -0.806583 6 H s 78 0.806583 7 H s + 26 0.493962 2 O py 40 0.493962 3 O py + 27 0.462898 2 O pz 41 -0.462898 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.158855D-01 Symmetry=a2 + MO Center= 1.5D-18, 3.4D-16, -1.9D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.998782 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.213507D-01 Symmetry=b1 + MO Center= -1.4D-15, 4.3D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.966747 1 Na d 1 53 -0.247176 4 C px + 49 0.224752 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.234844D-01 Symmetry=a1 + MO Center= 1.6D-15, -1.0D-14, -1.6D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.924031 1 Na d 2 55 0.792026 4 C pz + 69 0.725983 5 C pz 66 -0.578189 5 C s + 24 0.343597 2 O s 38 0.343597 3 O s + 51 0.262587 4 C pz 16 0.248811 1 Na d 0 + 26 0.249948 2 O py 40 -0.249948 3 O py + + Vector 39 Occ=0.000000D+00 E= 5.466475D-01 Symmetry=b2 + MO Center= -5.1D-16, -3.5D-14, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.194039 1 Na d -1 54 -0.965880 4 C py + 8 0.461460 1 Na py 27 -0.421114 2 O pz + 41 0.421114 3 O pz 23 -0.243523 2 O pz + 37 0.243523 3 O pz 76 0.224659 6 H s + 78 -0.224659 7 H s 24 -0.194581 2 O s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.996 0.997 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 41 39 + overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.962 1.000 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 42 43 44 45 46 47 49 48 50 + overlap 0.983 0.982 1.000 0.965 0.998 1.000 0.994 0.961 1.000 0.965 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.989 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.989 1.000 1.000 0.997 1.000 0.997 1.000 0.988 0.997 1.000 + + + alpha 71 72 73 74 75 76 77 78 + beta 71 72 73 74 75 76 77 78 + overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7546 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.20522786 + + moments of inertia (a.u.) + ------------------ + 712.132413400823 0.000000000000 0.000000000000 + 0.000000000000 560.763523703008 0.000000000000 + 0.000000000000 0.000000000000 151.368889697815 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 + + 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 -2.412472 -2.101858 1.229992 -1.540606 + + 2 2 0 0 -20.416341 -11.237009 -9.179333 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 -26.430559 -53.168721 -52.011054 78.749216 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.992911 -159.172093 -145.590792 299.769973 + + + Parallel integral file used 31 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 na 0.000000 0.000000 -3.715759 0.000000 0.000000 0.004737 + 2 o 0.000000 -2.130403 -0.038778 0.000000 -0.001386 -0.004575 + 3 o 0.000000 2.130403 -0.038778 0.000000 0.001386 -0.004575 + 4 c 0.000000 0.000000 1.104699 0.000000 0.000000 -0.002714 + 5 c 0.000000 0.000000 3.897232 0.000000 0.000000 0.001406 + 6 h 0.000000 -1.750902 4.970802 0.000000 0.000840 0.002861 + 7 h 0.000000 1.750902 4.970802 0.000000 -0.000840 0.002861 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 2.33 | + ---------------------------------------- + | WALL | 0.12 | 2.39 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -390.21212730 -1.0D-03 0.00713 0.00144 0.02536 0.09500 50.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.24877 -0.00144 + 2 Stretch 1 3 2.24877 -0.00144 + 3 Stretch 1 4 2.55088 -0.00072 + 4 Stretch 2 4 1.27949 0.00192 + 5 Stretch 3 4 1.27949 0.00192 + 6 Stretch 4 5 1.47774 0.00713 + 7 Stretch 5 6 1.08684 0.00078 + 8 Stretch 5 7 1.08684 0.00078 + 9 Bend 1 2 4 88.13677 -0.00034 + 10 Bend 1 3 4 88.13677 -0.00034 + 11 Bend 1 4 2 61.77568 -0.00069 + 12 Bend 1 4 3 61.77568 -0.00069 + 13 Bend 2 1 3 60.17509 0.00205 + 14 Bend 2 1 4 30.08754 0.00102 + 15 Bend 2 4 3 123.55137 -0.00138 + 16 Bend 2 4 5 118.22432 0.00069 + 17 Bend 3 1 4 30.08754 0.00102 + 18 Bend 3 4 5 118.22432 0.00069 + 19 Bend 4 5 6 121.51463 0.00104 + 20 Bend 4 5 7 121.51463 0.00104 + 21 Bend 6 5 7 116.97073 -0.00209 + 22 Torsion 1 2 4 3 0.00000 0.00000 + 23 Torsion 1 2 4 5 180.00000 0.00000 + 24 Torsion 1 3 4 2 0.00000 0.00000 + 25 Torsion 1 3 4 5 180.00000 0.00000 + 26 Torsion 2 1 3 4 0.00000 0.00000 + 27 Torsion 2 1 4 3 180.00000 0.00000 + 28 Torsion 2 1 5 6 0.00000 0.00000 + 29 Torsion 2 1 5 7 180.00000 0.00000 + 30 Torsion 2 4 1 3 180.00000 0.00000 + 31 Torsion 2 4 5 6 0.00000 0.00000 + 32 Torsion 2 4 5 7 180.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 + 34 Torsion 3 1 5 6 180.00000 0.00000 + 35 Torsion 3 1 5 7 0.00000 0.00000 + 36 Torsion 3 4 5 6 180.00000 0.00000 + 37 Torsion 3 4 5 7 0.00000 0.00000 + 38 Torsion 1 4 6 5 180.00000 0.00000 + 39 Torsion 1 4 7 5 180.00000 0.00000 + + + NWChem DFT Module + ----------------- + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.40 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.98724 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 11.000 1.755 + 2 8.000 1.720 + 3 8.000 1.720 + 4 6.000 2.000 + 5 6.000 2.000 + 6 1.000 1.300 + 7 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 -3.74384506 1.755 + 2 0.00000000 -2.13081139 -0.02084198 1.720 + 3 0.00000000 2.13081139 -0.02084198 1.720 + 4 0.00000000 0.00000000 1.11837447 2.000 + 5 0.00000000 0.00000000 3.89785222 2.000 + 6 0.00000000 -1.75537193 4.95976091 1.300 + 7 0.00000000 1.75537193 4.95976091 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 8, 24 ) 24 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 104 + molecular surface = 92.898 angstrom**2 + molecular volume = 54.975 angstrom**3 + G(cav/disp) = 1.324 kcal/mol + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 7 + No. of electrons : 41 + Alpha electrons : 21 + Beta electrons : 20 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 78 + number of shells: 36 + 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. + --- ---------- --------- --------- --------- + na 1.80 88 11.0 434 + o 0.60 49 9.0 434 + c 0.70 49 13.0 434 + h 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 280 + 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 30 iters 30 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 : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + Time after variat. SCF: 42.0 + Time prior to 1st pass: 42.0 + + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 14 Max. records in file = 2207 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.206D+05 #integrals = 1.262D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 11774 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037228 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -390.1657097262 -5.60D+02 1.74D-03 2.57D-03 42.9 + 1.75D-03 2.51D-03 + d= 0,ls=0.0,diis 2 -390.1684304867 -2.72D-03 4.55D-04 1.20D-03 43.3 + 4.38D-04 1.15D-03 + d= 0,ls=0.0,diis 3 -390.1688429280 -4.12D-04 1.42D-04 2.63D-04 43.6 + 1.39D-04 2.61D-04 + d= 0,ls=0.0,diis 4 -390.1689267304 -8.38D-05 4.82D-05 5.04D-05 44.0 + 4.65D-05 4.89D-05 + d= 0,ls=0.0,diis 5 -390.1689455192 -1.88D-05 1.26D-05 1.61D-06 44.4 + 1.16D-05 1.42D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -390.1689463057 -7.87D-07 1.99D-06 1.73D-08 44.8 + 2.11D-06 1.58D-08 + d= 0,ls=0.0,diis 7 -390.1689463179 -1.22D-08 1.13D-06 3.35D-09 45.1 + 1.08D-06 3.94D-09 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037228 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -390.2088457944 -3.99D-02 1.54D-03 2.37D-03 45.7 + 1.55D-03 2.32D-03 + d= 0,ls=0.0,diis 2 -390.2119637129 -3.12D-03 3.62D-04 8.00D-04 46.2 + 3.45D-04 7.71D-04 + d= 0,ls=0.0,diis 3 -390.2121765478 -2.13D-04 1.39D-04 3.15D-04 46.7 + 1.36D-04 3.09D-04 + d= 0,ls=0.0,diis 4 -390.2122814167 -1.05D-04 4.43D-05 3.96D-05 47.2 + 4.41D-05 3.92D-05 + d= 0,ls=0.0,diis 5 -390.2122973410 -1.59D-05 9.86D-06 1.08D-06 47.7 + 8.54D-06 8.85D-07 + d= 0,ls=0.0,diis 6 -390.2122978446 -5.04D-07 1.39D-06 1.58D-08 48.2 + 1.60D-06 1.72D-08 + + + Total DFT energy = -390.212297844615 + One electron energy = -878.684134740672 + Coulomb energy = 361.864875906358 + Exchange-Corr. energy = -43.337301375889 + Nuclear repulsion energy = 169.652125783798 + + Numeric. integr. density = 40.999999038385 + + Total iterative time = 6.2s + + + COSMO solvation results + ----------------------- + + gas phase energy = -390.1689463179 + sol phase energy = -390.2122978446 + (electrostatic) solvation energy = 0.0433515268 ( 27.20 kcal/mol) + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 11.0 11.0 + a2 1.0 1.0 + b1 3.0 2.0 + b2 6.0 6.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 6 Occ=1.000000D+00 E=-2.179586D+00 Symmetry=a1 + MO Center= -1.2D-17, -1.3D-18, -2.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026740 1 Na s 1 -0.246122 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.112664D+00 Symmetry=a1 + MO Center= 2.3D-31, 9.9D-19, -1.9D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.982006 1 Na pz + + Vector 8 Occ=1.000000D+00 E=-1.112430D+00 Symmetry=b1 + MO Center= 2.0D-16, 2.1D-18, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996005 1 Na px + + Vector 9 Occ=1.000000D+00 E=-1.111297D+00 Symmetry=b2 + MO Center= -2.5D-17, 1.0D-16, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994845 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.021314D+00 Symmetry=a1 + MO Center= -3.2D-17, -2.3D-16, 1.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.279997 2 O s 34 0.279997 3 O s + 24 0.273393 2 O s 38 0.273393 3 O s + 48 0.255577 4 C s 5 -0.163491 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.307784D-01 Symmetry=b2 + MO Center= 2.3D-17, 4.8D-16, 1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.337385 2 O s 38 -0.337385 3 O s + 20 0.331641 2 O s 34 -0.331641 3 O s + 50 -0.255658 4 C py 19 -0.151880 2 O s + 33 0.151880 3 O s + + Vector 12 Occ=1.000000D+00 E=-7.122074D-01 Symmetry=a1 + MO Center= 2.0D-16, 7.2D-16, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.377236 5 C s 66 0.373625 5 C s + 51 0.212167 4 C pz 61 -0.191843 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.095954D-01 Symmetry=a1 + MO Center= -6.5D-20, 5.0D-16, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.314541 5 C pz 48 -0.269289 4 C s + 52 -0.238937 4 C s 24 0.218507 2 O s + 38 0.218507 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.406112D-01 Symmetry=b2 + MO Center= -3.8D-16, 3.8D-14, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.372703 5 C py 50 0.219134 4 C py + 75 -0.179549 6 H s 77 0.179549 7 H s + 68 0.171798 5 C py 23 -0.168008 2 O pz + 37 0.168008 3 O pz 24 0.163789 2 O s + 38 -0.163789 3 O s + + Vector 15 Occ=1.000000D+00 E=-4.325117D-01 Symmetry=a1 + MO Center= -8.2D-16, -2.7D-14, 5.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.341466 4 C pz 22 -0.304844 2 O py + 36 0.304844 3 O py 65 -0.232623 5 C pz + 24 0.207189 2 O s 38 0.207189 3 O s + 26 -0.176971 2 O py 40 0.176971 3 O py + + Vector 16 Occ=1.000000D+00 E=-4.032004D-01 Symmetry=b1 + MO Center= -2.4D-16, -1.3D-15, 4.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.365871 4 C px 21 0.303207 2 O px + 35 0.303207 3 O px 53 0.188387 4 C px + 25 0.187048 2 O px 39 0.187048 3 O px + 63 0.172331 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.846356D-01 Symmetry=b2 + MO Center= 7.2D-30, -7.5D-15, 8.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.294972 4 C py 64 -0.275018 5 C py + 22 -0.252674 2 O py 36 -0.252674 3 O py + 23 -0.190929 2 O pz 37 0.190929 3 O pz + 75 0.157955 6 H s 77 -0.157955 7 H s + 26 -0.151575 2 O py 40 -0.151575 3 O py + + Vector 18 Occ=1.000000D+00 E=-2.627245D-01 Symmetry=a1 + MO Center= -2.3D-17, -4.8D-16, 2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.404014 2 O pz 37 0.404014 3 O pz + 27 0.281444 2 O pz 41 0.281444 3 O pz + 65 0.238743 5 C pz 66 -0.234407 5 C s + 6 -0.184521 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.599897D-01 Symmetry=a2 + MO Center= -3.5D-16, 1.5D-14, 3.0D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.456722 2 O px 35 -0.456722 3 O px + 25 0.356470 2 O px 39 -0.356470 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.393741D-01 Symmetry=b2 + MO Center= 5.4D-16, -4.1D-15, 8.5D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.336059 2 O pz 37 0.336059 3 O pz + 22 0.321308 2 O py 36 0.321308 3 O py + 26 0.258814 2 O py 40 0.258814 3 O py + 27 -0.227865 2 O pz 41 0.227865 3 O pz + + Vector 21 Occ=1.000000D+00 E=-2.285801D-01 Symmetry=b1 + MO Center= 5.6D-17, -1.6D-14, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.550154 5 C px 67 0.470079 5 C px + 21 -0.207577 2 O px 35 -0.207577 3 O px + 25 -0.155066 2 O px 39 -0.155066 3 O px + + Vector 22 Occ=0.000000D+00 E=-2.262024D-03 Symmetry=a1 + MO Center= 6.0D-15, -2.6D-15, -2.3D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.133272 1 Na s 2 -0.198188 1 Na s + 66 -0.187463 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.027896D-02 Symmetry=b1 + MO Center= -1.7D-14, 4.6D-16, -2.0D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.021035 1 Na px 49 -0.150589 4 C px + 53 -0.150861 4 C px + + Vector 24 Occ=0.000000D+00 E= 3.136830D-02 Symmetry=b2 + MO Center= 8.9D-17, 1.8D-15, -2.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.087972 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.755127D-02 Symmetry=a1 + MO Center= 1.3D-14, 8.1D-16, -1.6D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.226917 1 Na pz 10 0.474165 1 Na s + 6 -0.353896 1 Na s 66 -0.251659 5 C s + 9 -0.237053 1 Na pz 24 -0.178753 2 O s + 38 -0.178753 3 O s + + Vector 26 Occ=0.000000D+00 E= 8.493570D-02 Symmetry=b1 + MO Center= -1.9D-16, 1.5D-15, 5.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.634269 4 C px 49 0.575620 4 C px + 67 -0.354577 5 C px 25 -0.341115 2 O px + 39 -0.341115 3 O px 21 -0.298882 2 O px + 35 -0.298882 3 O px 11 0.250279 1 Na px + 63 -0.230403 5 C px 7 -0.155460 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.342759D-01 Symmetry=a1 + MO Center= 1.4D-15, 3.8D-15, -3.0D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.974623 1 Na s 10 -1.705653 1 Na s + 9 -0.439884 1 Na pz 13 0.370326 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.536908D-01 Symmetry=a1 + MO Center= 2.3D-16, -7.6D-15, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.845345 5 C s 76 -1.413254 6 H s + 78 -1.413254 7 H s 69 0.686891 5 C pz + 10 0.360259 1 Na s 13 0.252813 1 Na pz + 65 0.243788 5 C pz 6 -0.203146 1 Na s + 62 0.175761 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.702155D-01 Symmetry=b2 + MO Center= 1.8D-16, 4.6D-15, 9.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.259453 6 H s 78 -1.259453 7 H s + 68 1.141598 5 C py 8 0.853721 1 Na py + 12 -0.485434 1 Na py 64 0.333297 5 C py + + Vector 30 Occ=0.000000D+00 E= 1.783925D-01 Symmetry=b1 + MO Center= -3.0D-15, 7.1D-16, -1.9D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.381756 1 Na px 11 -0.863249 1 Na px + 3 -0.222627 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.020427D-01 Symmetry=b2 + MO Center= -7.7D-18, 4.4D-16, -4.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.168057 1 Na py 76 -1.016787 6 H s + 78 1.016787 7 H s 68 -0.894695 5 C py + 12 -0.697121 1 Na py 64 -0.273662 5 C py + 4 -0.175603 1 Na py 24 0.160038 2 O s + 38 -0.160038 3 O s 54 0.156816 4 C py + + Vector 32 Occ=0.000000D+00 E= 2.343899D-01 Symmetry=a1 + MO Center= 3.1D-16, -7.2D-15, -9.6D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.486012 1 Na pz 52 1.298628 4 C s + 66 -1.211063 5 C s 69 0.928566 5 C pz + 6 0.916466 1 Na s 55 0.888591 4 C pz + 13 -0.726403 1 Na pz 10 -0.517444 1 Na s + 24 -0.341973 2 O s 38 -0.341973 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.835920D-01 Symmetry=a1 + MO Center= -1.8D-16, -2.1D-17, 8.9D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.897576 4 C s 69 1.925047 5 C pz + 66 -1.461814 5 C s 55 1.129333 4 C pz + 9 -0.683334 1 Na pz 6 -0.417961 1 Na s + 76 -0.402069 6 H s 78 -0.402069 7 H s + 27 -0.356522 2 O pz 41 -0.356522 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.741086D-01 Symmetry=a1 + MO Center= 1.0D-16, -5.8D-17, -5.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.932138 4 C pz 52 -1.411231 4 C s + 24 1.022804 2 O s 38 1.022804 3 O s + 66 -1.019101 5 C s 69 1.006461 5 C pz + 26 0.761467 2 O py 40 -0.761467 3 O py + 51 0.422771 4 C pz 10 0.295429 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.864699D-01 Symmetry=b2 + MO Center= 1.6D-16, -2.2D-15, 6.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.583474 4 C py 24 1.555078 2 O s + 38 -1.555078 3 O s 68 -0.984712 5 C py + 76 -0.785560 6 H s 78 0.785560 7 H s + 26 0.496332 2 O py 40 0.496332 3 O py + 27 0.462966 2 O pz 41 -0.462966 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.151288D-01 Symmetry=a2 + MO Center= -4.6D-17, 9.0D-16, -2.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.997578 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.193856D-01 Symmetry=b1 + MO Center= -3.8D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.964939 1 Na d 1 53 -0.243647 4 C px + 49 0.220122 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.224887D-01 Symmetry=a1 + MO Center= 4.6D-15, -1.0D-14, -1.6D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.924662 1 Na d 2 55 0.753498 4 C pz + 69 0.701800 5 C pz 66 -0.552122 5 C s + 24 0.333490 2 O s 38 0.333490 3 O s + 51 0.254675 4 C pz 16 0.244739 1 Na d 0 + 26 0.245763 2 O py 40 -0.245763 3 O py + + Vector 39 Occ=0.000000D+00 E= 5.413699D-01 Symmetry=b1 + MO Center= 9.6D-17, 7.7D-17, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.014074 5 C px 63 0.980899 5 C px + 49 0.364101 4 C px 53 -0.247127 4 C px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 6 Occ=1.000000D+00 E=-2.179585D+00 Symmetry=a1 + MO Center= 1.5D-17, -2.6D-19, -2.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026740 1 Na s 1 -0.246122 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.112596D+00 Symmetry=a1 + MO Center= -6.3D-15, -3.5D-16, -1.9D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.982892 1 Na pz + + Vector 8 Occ=1.000000D+00 E=-1.112399D+00 Symmetry=b1 + MO Center= 6.2D-15, 2.7D-18, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996003 1 Na px + + Vector 9 Occ=1.000000D+00 E=-1.111299D+00 Symmetry=b2 + MO Center= -1.3D-29, 1.4D-16, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994887 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.017727D+00 Symmetry=a1 + MO Center= 8.1D-17, -8.6D-15, 1.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.278412 2 O s 34 0.278412 3 O s + 24 0.272713 2 O s 38 0.272713 3 O s + 48 0.258696 4 C s 5 -0.158212 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.261002D-01 Symmetry=b2 + MO Center= 8.7D-17, 8.6D-15, 1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.335923 2 O s 38 -0.335923 3 O s + 20 0.329849 2 O s 34 -0.329849 3 O s + 50 -0.258496 4 C py 19 -0.151418 2 O s + 33 0.151418 3 O s + + Vector 12 Occ=1.000000D+00 E=-6.795989D-01 Symmetry=a1 + MO Center= -7.3D-17, 2.2D-15, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.356525 5 C s 66 0.309430 5 C s + 51 0.228135 4 C pz 61 -0.182381 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.015347D-01 Symmetry=a1 + MO Center= -1.4D-16, -2.0D-15, 1.2D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.294558 5 C pz 48 0.269787 4 C s + 52 0.229984 4 C s 24 -0.223615 2 O s + 38 -0.223615 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.338894D-01 Symmetry=b2 + MO Center= -1.1D-16, 1.0D-14, 1.3D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.345033 5 C py 50 0.235770 4 C py + 23 -0.179457 2 O pz 37 0.179457 3 O pz + 24 0.176776 2 O s 38 -0.176776 3 O s + 75 -0.177656 6 H s 77 0.177656 7 H s + + Vector 15 Occ=1.000000D+00 E=-4.287077D-01 Symmetry=a1 + MO Center= 5.6D-16, -1.8D-14, 5.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.348434 4 C pz 22 -0.299412 2 O py + 36 0.299412 3 O py 65 -0.233751 5 C pz + 24 0.202120 2 O s 38 0.202120 3 O s + 26 -0.174746 2 O py 40 0.174746 3 O py + + Vector 16 Occ=1.000000D+00 E=-3.890916D-01 Symmetry=b1 + MO Center= -5.8D-16, 2.2D-15, 3.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.383016 4 C px 21 0.310210 2 O px + 35 0.310210 3 O px 53 0.207384 4 C px + 25 0.194129 2 O px 39 0.194129 3 O px + + Vector 17 Occ=1.000000D+00 E=-3.807062D-01 Symmetry=b2 + MO Center= -1.9D-29, 5.6D-15, 9.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.285645 5 C py 50 0.282378 4 C py + 22 -0.244556 2 O py 36 -0.244556 3 O py + 23 -0.179324 2 O pz 37 0.179324 3 O pz + 75 0.174408 6 H s 76 0.173980 6 H s + 77 -0.174408 7 H s 78 -0.173980 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.572283D-01 Symmetry=a1 + MO Center= -1.4D-16, 2.6D-14, 2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.403586 2 O pz 37 0.403586 3 O pz + 27 0.281372 2 O pz 41 0.281372 3 O pz + 65 0.234934 5 C pz 66 -0.222816 5 C s + 6 -0.189665 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.443565D-01 Symmetry=a2 + MO Center= 1.1D-16, -4.0D-15, 7.5D-04, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.451799 2 O px 35 -0.451799 3 O px + 25 0.361446 2 O px 39 -0.361446 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.371750D-01 Symmetry=b2 + MO Center= -2.5D-16, -2.5D-14, 8.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.335131 2 O pz 37 0.335131 3 O pz + 22 0.320843 2 O py 36 0.320843 3 O py + 26 0.259121 2 O py 40 0.259121 3 O py + 27 -0.227951 2 O pz 41 0.227951 3 O pz + + Vector 21 Occ=0.000000D+00 E=-8.697772D-02 Symmetry=b1 + MO Center= 2.9D-16, -4.5D-17, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.490285 5 C px 63 0.451787 5 C px + 21 -0.215344 2 O px 35 -0.215344 3 O px + 25 -0.184157 2 O px 39 -0.184157 3 O px + 49 0.161181 4 C px + + Vector 22 Occ=0.000000D+00 E=-1.939188D-03 Symmetry=a1 + MO Center= -2.3D-16, 2.4D-17, -2.4D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.133060 1 Na s 2 -0.197829 1 Na s + 66 -0.176396 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.061339D-02 Symmetry=b1 + MO Center= -3.3D-15, 4.1D-16, -2.0D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.030174 1 Na px + + Vector 24 Occ=0.000000D+00 E= 3.143287D-02 Symmetry=b2 + MO Center= 9.9D-17, 2.5D-15, -2.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.088035 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.825331D-02 Symmetry=a1 + MO Center= 3.6D-15, -1.2D-15, -1.6D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.231310 1 Na pz 10 0.488049 1 Na s + 6 -0.356754 1 Na s 66 -0.247516 5 C s + 9 -0.237846 1 Na pz 24 -0.181505 2 O s + 38 -0.181505 3 O s + + Vector 26 Occ=0.000000D+00 E= 1.078975D-01 Symmetry=b1 + MO Center= -1.4D-15, 1.5D-15, 7.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.622793 4 C px 49 0.559449 4 C px + 67 -0.484168 5 C px 25 -0.328236 2 O px + 39 -0.328236 3 O px 21 -0.276788 2 O px + 35 -0.276788 3 O px 63 -0.269043 5 C px + 11 0.216724 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.343505D-01 Symmetry=a1 + MO Center= 9.3D-16, -5.2D-16, -3.0D+00, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.973963 1 Na s 10 -1.708407 1 Na s + 9 -0.445695 1 Na pz 13 0.368763 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.651113D-01 Symmetry=a1 + MO Center= 1.9D-16, 1.1D-16, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.755848 5 C s 76 -1.438528 6 H s + 78 -1.438528 7 H s 69 0.811917 5 C pz + 10 0.302841 1 Na s 65 0.258918 5 C pz + 13 0.209750 1 Na pz 62 0.174985 5 C s + 9 0.154445 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.730698D-01 Symmetry=b2 + MO Center= -3.5D-16, 3.4D-15, 5.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.181892 6 H s 78 -1.181892 7 H s + 68 1.081077 5 C py 8 0.942773 1 Na py + 12 -0.539478 1 Na py 64 0.311235 5 C py + + Vector 30 Occ=0.000000D+00 E= 1.790842D-01 Symmetry=b1 + MO Center= -5.0D-16, 1.4D-15, -2.0D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.382513 1 Na px 11 -0.863298 1 Na px + 3 -0.222619 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.042212D-01 Symmetry=b2 + MO Center= -5.5D-16, 4.2D-15, -1.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 -1.117033 6 H s 78 1.117033 7 H s + 8 1.097461 1 Na py 68 -0.992010 5 C py + 12 -0.655962 1 Na py 64 -0.298305 5 C py + 54 0.167194 4 C py 4 -0.164523 1 Na py + 24 0.152782 2 O s 38 -0.152782 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.386861D-01 Symmetry=a1 + MO Center= 1.3D-16, -1.2D-14, -1.1D+00, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.528708 1 Na pz 66 -1.175642 5 C s + 52 1.062848 4 C s 6 0.964242 1 Na s + 13 -0.766571 1 Na pz 55 0.763585 4 C pz + 69 0.709864 5 C pz 10 -0.558508 1 Na s + 24 -0.331571 2 O s 38 -0.331571 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.903274D-01 Symmetry=a1 + MO Center= -1.2D-16, 1.2D-15, 1.1D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.083306 4 C s 69 1.979593 5 C pz + 66 -1.638934 5 C s 55 1.168946 4 C pz + 9 -0.558571 1 Na pz 27 -0.355612 2 O pz + 41 -0.355612 3 O pz 76 -0.331224 6 H s + 78 -0.331224 7 H s 6 -0.325945 1 Na s + + Vector 34 Occ=0.000000D+00 E= 3.749556D-01 Symmetry=a1 + MO Center= -1.4D-16, -7.3D-14, -4.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.966459 4 C pz 52 -1.328829 4 C s + 66 -1.070060 5 C s 69 1.049638 5 C pz + 24 1.012478 2 O s 38 1.012478 3 O s + 26 0.755077 2 O py 40 -0.755077 3 O py + 51 0.424292 4 C pz 9 0.291445 1 Na pz + + Vector 35 Occ=0.000000D+00 E= 3.875143D-01 Symmetry=b2 + MO Center= -1.1D-17, 8.6D-14, 6.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.594826 4 C py 24 1.561771 2 O s + 38 -1.561771 3 O s 68 -1.011487 5 C py + 76 -0.803651 6 H s 78 0.803651 7 H s + 26 0.497290 2 O py 40 0.497290 3 O py + 27 0.463031 2 O pz 41 -0.463031 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.153936D-01 Symmetry=a2 + MO Center= 7.7D-16, -1.2D-16, -2.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.998102 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.202383D-01 Symmetry=b1 + MO Center= 3.0D-17, 3.1D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.964581 1 Na d 1 53 -0.249227 4 C px + 49 0.223033 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.228310D-01 Symmetry=a1 + MO Center= 9.2D-16, -5.3D-15, -1.6D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.922949 1 Na d 2 55 0.786498 4 C pz + 69 0.720272 5 C pz 66 -0.580095 5 C s + 24 0.343624 2 O s 38 0.343624 3 O s + 51 0.261945 4 C pz 26 0.253191 2 O py + 40 -0.253191 3 O py 16 0.242651 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.435510D-01 Symmetry=b2 + MO Center= 2.4D-18, -2.3D-14, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.175302 1 Na d -1 54 -1.011995 4 C py + 8 0.437763 1 Na py 27 -0.417189 2 O pz + 41 0.417189 3 O pz 23 -0.245859 2 O pz + 37 0.245859 3 O pz 24 -0.241334 2 O s + 38 0.241334 3 O s 76 0.236507 6 H s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 41 39 + overlap 0.997 0.994 0.994 1.000 1.000 1.000 1.000 1.000 0.962 1.000 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 42 43 44 45 46 47 49 48 50 + overlap 0.994 0.993 1.000 0.965 0.998 1.000 0.996 0.957 1.000 0.960 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.990 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.990 1.000 1.000 0.997 1.000 0.997 1.000 0.987 0.997 1.000 + + + alpha 71 72 73 74 75 76 77 78 + beta 71 72 73 74 75 76 77 78 + overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7546 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.20427264 + + moments of inertia (a.u.) + ------------------ + 717.235547593505 0.000000000000 0.000000000000 + 0.000000000000 565.779454304131 0.000000000000 + 0.000000000000 0.000000000000 151.456093289373 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 + + 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 -2.457712 -2.141801 1.182974 -1.498885 + + 2 2 0 0 -20.407248 -11.229871 -9.177377 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 -26.417692 -53.198169 -52.027899 78.808376 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.822420 -160.212955 -146.659087 302.049622 + + + Parallel integral file used 32 records with 0 large values + + Line search: + step= 1.00 grad=-4.0D-04 hess= 2.3D-04 energy= -390.212298 mode=downhill + new step= 0.87 predicted energy= -390.212302 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 na 11.0000 0.00000000 0.00000000 -1.97918902 + 2 o 8.0000 0.00000000 -1.12755383 -0.01228669 + 3 o 8.0000 0.00000000 1.12755383 -0.01228669 + 4 c 6.0000 0.00000000 0.00000000 0.59086020 + 5 c 6.0000 0.00000000 0.00000000 2.06261131 + 6 h 1.0000 0.00000000 -0.92859207 2.62536668 + 7 h 1.0000 0.00000000 0.92859207 2.62536668 + + Atomic Mass + ----------- + + na 22.989800 + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 169.6961547636 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -1.5044180288 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 4 5 6 + + + NWChem DFT Module + ----------------- + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.40 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.98724 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 11.000 1.755 + 2 8.000 1.720 + 3 8.000 1.720 + 4 6.000 2.000 + 5 6.000 2.000 + 6 1.000 1.300 + 7 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 -3.74012493 1.755 + 2 0.00000000 -2.13076778 -0.02321847 1.720 + 3 0.00000000 2.13076778 -0.02321847 1.720 + 4 0.00000000 0.00000000 1.11656387 2.000 + 5 0.00000000 0.00000000 3.89777020 2.000 + 6 0.00000000 -1.75478456 4.96122365 1.300 + 7 0.00000000 1.75478456 4.96122365 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 12, 28 ) 28 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 108 + molecular surface = 94.469 angstrom**2 + molecular volume = 56.022 angstrom**3 + G(cav/disp) = 1.332 kcal/mol + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 7 + No. of electrons : 41 + Alpha electrons : 21 + Beta electrons : 20 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 78 + number of shells: 36 + 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. + --- ---------- --------- --------- --------- + na 1.80 88 11.0 434 + o 0.60 49 9.0 434 + c 0.70 49 13.0 434 + h 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 280 + 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 30 iters 30 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 : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 a1 8 b1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + Time after variat. SCF: 48.3 + Time prior to 1st pass: 48.3 + + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 14 Max. records in file = 2207 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.206D+05 #integrals = 1.262D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 11774 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037228 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -390.1657530167 -5.60D+02 1.76D-03 2.65D-03 49.3 + 1.76D-03 2.58D-03 + d= 0,ls=0.0,diis 2 -390.1684920455 -2.74D-03 4.52D-04 1.17D-03 49.6 + 4.36D-04 1.12D-03 + d= 0,ls=0.0,diis 3 -390.1689172935 -4.25D-04 1.37D-04 2.21D-04 50.0 + 1.32D-04 2.17D-04 + d= 0,ls=0.0,diis 4 -390.1689869257 -6.96D-05 4.69D-05 4.81D-05 50.3 + 4.65D-05 4.80D-05 + d= 0,ls=0.0,diis 5 -390.1690046498 -1.77D-05 1.33D-05 1.92D-06 50.7 + 1.20D-05 1.63D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -390.1690055642 -9.14D-07 1.99D-06 1.31D-08 51.0 + 2.11D-06 1.55D-08 + d= 0,ls=0.0,diis 7 -390.1690055763 -1.21D-08 9.66D-07 2.66D-09 51.4 + 1.07D-06 3.79D-09 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037228 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -390.2088375463 -3.98D-02 1.54D-03 2.36D-03 51.9 + 1.54D-03 2.31D-03 + d= 0,ls=0.0,diis 2 -390.2119391050 -3.10D-03 3.63D-04 7.97D-04 52.4 + 3.46D-04 7.70D-04 + d= 0,ls=0.0,diis 3 -390.2121460956 -2.07D-04 1.40D-04 3.26D-04 52.9 + 1.36D-04 3.20D-04 + d= 0,ls=0.0,diis 4 -390.2122553458 -1.09D-04 4.36D-05 3.82D-05 53.4 + 4.35D-05 3.78D-05 + d= 0,ls=0.0,diis 5 -390.2122707966 -1.55D-05 9.68D-06 1.05D-06 53.9 + 8.39D-06 8.65D-07 + d= 0,ls=0.0,diis 6 -390.2122712861 -4.90D-07 1.45D-06 1.69D-08 54.4 + 1.60D-06 1.75D-08 + + + Total DFT energy = -390.212271286130 + One electron energy = -878.767256727121 + Coulomb energy = 361.906635367942 + Exchange-Corr. energy = -43.336886395272 + Nuclear repulsion energy = 169.696154763562 + + Numeric. integr. density = 40.999999038873 + + Total iterative time = 6.1s + + + COSMO solvation results + ----------------------- + + gas phase energy = -390.1690055763 + sol phase energy = -390.2122712861 + (electrostatic) solvation energy = 0.0432657099 ( 27.15 kcal/mol) + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 11.0 11.0 + a2 1.0 1.0 + b1 3.0 2.0 + b2 6.0 6.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 6 Occ=1.000000D+00 E=-2.179399D+00 Symmetry=a1 + MO Center= -1.1D-17, 5.5D-19, -2.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026735 1 Na s 1 -0.246122 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.112529D+00 Symmetry=a1 + MO Center= 4.0D-15, 3.8D-16, -1.9D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.981728 1 Na pz + + Vector 8 Occ=1.000000D+00 E=-1.112244D+00 Symmetry=b1 + MO Center= -3.9D-15, 3.7D-18, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996000 1 Na px + + Vector 9 Occ=1.000000D+00 E=-1.111108D+00 Symmetry=b2 + MO Center= 7.0D-18, -2.5D-17, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994816 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.021301D+00 Symmetry=a1 + MO Center= -8.6D-17, 1.7D-14, 1.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.279966 2 O s 34 0.279966 3 O s + 24 0.273393 2 O s 38 0.273393 3 O s + 48 0.255492 4 C s 5 -0.165063 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.307834D-01 Symmetry=b2 + MO Center= 1.4D-30, -1.8D-14, 1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.337461 2 O s 38 -0.337461 3 O s + 20 0.331651 2 O s 34 -0.331651 3 O s + 50 -0.255582 4 C py 19 -0.151887 2 O s + 33 0.151887 3 O s + + Vector 12 Occ=1.000000D+00 E=-7.120294D-01 Symmetry=a1 + MO Center= -9.8D-17, 1.7D-15, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.377319 5 C s 66 0.373650 5 C s + 51 0.211896 4 C pz 61 -0.191851 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.096554D-01 Symmetry=a1 + MO Center= -6.6D-17, 3.8D-15, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.314312 5 C pz 48 -0.269412 4 C s + 52 -0.239300 4 C s 24 0.218662 2 O s + 38 0.218662 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.404516D-01 Symmetry=b2 + MO Center= 3.7D-16, -1.8D-14, 1.4D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.372137 5 C py 50 0.219777 4 C py + 75 -0.179237 6 H s 77 0.179237 7 H s + 68 0.171590 5 C py 23 -0.168461 2 O pz + 37 0.168461 3 O pz 24 0.163960 2 O s + 38 -0.163960 3 O s + + Vector 15 Occ=1.000000D+00 E=-4.325693D-01 Symmetry=a1 + MO Center= -1.0D-15, 2.4D-14, 5.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.341527 4 C pz 22 -0.304785 2 O py + 36 0.304785 3 O py 65 -0.232682 5 C pz + 24 0.207081 2 O s 38 0.207081 3 O s + 26 -0.176947 2 O py 40 0.176947 3 O py + + Vector 16 Occ=1.000000D+00 E=-4.031739D-01 Symmetry=b1 + MO Center= 9.0D-16, -4.8D-15, 4.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.365871 4 C px 21 0.303322 2 O px + 35 0.303322 3 O px 53 0.188401 4 C px + 25 0.187131 2 O px 39 0.187131 3 O px + 63 0.171992 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.846446D-01 Symmetry=b2 + MO Center= -6.0D-16, -7.6D-15, 8.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.294540 4 C py 64 -0.275791 5 C py + 22 -0.252284 2 O py 36 -0.252284 3 O py + 23 -0.190719 2 O pz 37 0.190719 3 O pz + 75 0.158295 6 H s 77 -0.158295 7 H s + 76 0.152493 6 H s 78 -0.152493 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.628056D-01 Symmetry=a1 + MO Center= -3.1D-17, 2.6D-14, 2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.403980 2 O pz 37 0.403980 3 O pz + 27 0.281433 2 O pz 41 0.281433 3 O pz + 65 0.238828 5 C pz 66 -0.234427 5 C s + 6 -0.184615 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.600314D-01 Symmetry=a2 + MO Center= 1.4D-16, 5.7D-15, -9.9D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.456720 2 O px 35 -0.456720 3 O px + 25 0.356459 2 O px 39 -0.356459 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.394612D-01 Symmetry=b2 + MO Center= -1.7D-16, -3.0D-14, 8.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.335913 2 O pz 37 0.335913 3 O pz + 22 0.321472 2 O py 36 0.321472 3 O py + 26 0.258940 2 O py 40 0.258940 3 O py + 27 -0.227760 2 O pz 41 0.227760 3 O pz + + Vector 21 Occ=1.000000D+00 E=-2.285746D-01 Symmetry=b1 + MO Center= -1.3D-16, -2.3D-15, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.550310 5 C px 67 0.470116 5 C px + 21 -0.207298 2 O px 35 -0.207298 3 O px + 25 -0.154858 2 O px 39 -0.154858 3 O px + + Vector 22 Occ=0.000000D+00 E=-2.231295D-03 Symmetry=a1 + MO Center= -8.6D-15, 6.9D-15, -2.3D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.133825 1 Na s 2 -0.198101 1 Na s + 66 -0.187815 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.028313D-02 Symmetry=b1 + MO Center= 8.5D-15, 4.3D-17, -2.0D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.020940 1 Na px 49 -0.151066 4 C px + 53 -0.151338 4 C px + + Vector 24 Occ=0.000000D+00 E= 3.137833D-02 Symmetry=b2 + MO Center= 1.6D-16, -5.7D-15, -2.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.088172 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.754758D-02 Symmetry=a1 + MO Center= 7.1D-16, 1.5D-15, -1.6D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.226977 1 Na pz 10 0.474667 1 Na s + 6 -0.354486 1 Na s 66 -0.251957 5 C s + 9 -0.237543 1 Na pz 24 -0.178592 2 O s + 38 -0.178592 3 O s + + Vector 26 Occ=0.000000D+00 E= 8.473755D-02 Symmetry=b1 + MO Center= 6.2D-16, 9.3D-16, 5.2D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.633809 4 C px 49 0.575460 4 C px + 67 -0.353971 5 C px 25 -0.340972 2 O px + 39 -0.340972 3 O px 21 -0.298910 2 O px + 35 -0.298910 3 O px 11 0.251169 1 Na px + 63 -0.230406 5 C px 7 -0.155781 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.343414D-01 Symmetry=a1 + MO Center= 1.6D-15, 5.2D-15, -3.0D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.973795 1 Na s 10 -1.705021 1 Na s + 9 -0.441672 1 Na pz 13 0.370969 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.536668D-01 Symmetry=a1 + MO Center= -5.1D-17, -4.6D-16, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.846880 5 C s 76 -1.413076 6 H s + 78 -1.413076 7 H s 69 0.685634 5 C pz + 10 0.359343 1 Na s 13 0.253303 1 Na pz + 65 0.243337 5 C pz 6 -0.201640 1 Na s + 62 0.175935 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.701988D-01 Symmetry=b2 + MO Center= 2.8D-16, -3.2D-15, 9.5D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.260404 6 H s 78 -1.260404 7 H s + 68 1.142021 5 C py 8 0.851469 1 Na py + 12 -0.483903 1 Na py 64 0.333893 5 C py + + Vector 30 Occ=0.000000D+00 E= 1.784378D-01 Symmetry=b1 + MO Center= -3.4D-15, 1.2D-15, -1.9D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.381884 1 Na px 11 -0.863093 1 Na px + 3 -0.222642 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.020985D-01 Symmetry=b2 + MO Center= 2.5D-17, -2.6D-15, -5.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.170310 1 Na py 76 -1.012921 6 H s + 78 1.012921 7 H s 68 -0.890671 5 C py + 12 -0.697964 1 Na py 64 -0.272942 5 C py + 4 -0.175824 1 Na py 24 0.160100 2 O s + 38 -0.160100 3 O s 54 0.155069 4 C py + + Vector 32 Occ=0.000000D+00 E= 2.343217D-01 Symmetry=a1 + MO Center= 5.1D-16, -6.6D-15, -9.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.483390 1 Na pz 52 1.310549 4 C s + 66 -1.215281 5 C s 69 0.938632 5 C pz + 6 0.917440 1 Na s 55 0.895051 4 C pz + 13 -0.724296 1 Na pz 10 -0.517708 1 Na s + 24 -0.344231 2 O s 38 -0.344231 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.834697D-01 Symmetry=a1 + MO Center= -5.1D-16, -6.0D-16, 8.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.883172 4 C s 69 1.916307 5 C pz + 66 -1.445184 5 C s 55 1.120341 4 C pz + 9 -0.693300 1 Na pz 6 -0.426641 1 Na s + 76 -0.405313 6 H s 78 -0.405313 7 H s + 27 -0.356918 2 O pz 41 -0.356918 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.742031D-01 Symmetry=a1 + MO Center= -1.6D-16, -6.0D-14, -5.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.932087 4 C pz 52 -1.412069 4 C s + 24 1.022284 2 O s 38 1.022284 3 O s + 66 -1.016931 5 C s 69 1.006683 5 C pz + 26 0.761567 2 O py 40 -0.761567 3 O py + 51 0.423548 4 C pz 10 0.294648 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.864332D-01 Symmetry=b2 + MO Center= 9.7D-17, 7.7D-14, 6.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.580790 4 C py 24 1.553601 2 O s + 38 -1.553601 3 O s 68 -0.982695 5 C py + 76 -0.785927 6 H s 78 0.785927 7 H s + 26 0.495936 2 O py 40 0.495936 3 O py + 27 0.462887 2 O pz 41 -0.462887 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.151991D-01 Symmetry=a2 + MO Center= -4.0D-16, 3.7D-16, -2.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.997664 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.195449D-01 Symmetry=b1 + MO Center= 5.5D-16, 3.4D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965238 1 Na d 1 53 -0.243325 4 C px + 49 0.220281 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.225883D-01 Symmetry=a1 + MO Center= 2.5D-16, -5.2D-15, -1.6D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.924728 1 Na d 2 55 0.755294 4 C pz + 69 0.703256 5 C pz 66 -0.552535 5 C s + 24 0.333840 2 O s 38 0.333840 3 O s + 51 0.254900 4 C pz 16 0.245508 1 Na d 0 + 26 0.245600 2 O py 40 -0.245600 3 O py + + Vector 39 Occ=0.000000D+00 E= 5.414351D-01 Symmetry=b1 + MO Center= 1.5D-16, 5.1D-17, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -1.013966 5 C px 63 0.980896 5 C px + 49 0.364370 4 C px 53 -0.247372 4 C px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 6 Occ=1.000000D+00 E=-2.179398D+00 Symmetry=a1 + MO Center= -2.3D-17, -1.6D-18, -2.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026736 1 Na s 1 -0.246122 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.112459D+00 Symmetry=a1 + MO Center= 4.3D-15, 1.2D-15, -1.9D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.982629 1 Na pz + + Vector 8 Occ=1.000000D+00 E=-1.112213D+00 Symmetry=b1 + MO Center= -4.1D-15, -2.1D-17, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.995998 1 Na px + + Vector 9 Occ=1.000000D+00 E=-1.111110D+00 Symmetry=b2 + MO Center= 2.6D-17, -5.4D-16, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.994859 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.017728D+00 Symmetry=a1 + MO Center= 7.1D-17, 1.4D-14, 1.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.278388 2 O s 34 0.278388 3 O s + 24 0.272717 2 O s 38 0.272717 3 O s + 48 0.258607 4 C s 5 -0.159743 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.261190D-01 Symmetry=b2 + MO Center= 2.1D-16, -1.5D-14, 1.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.336005 2 O s 38 -0.336005 3 O s + 20 0.329864 2 O s 34 -0.329864 3 O s + 50 -0.258412 4 C py 19 -0.151426 2 O s + 33 0.151426 3 O s + + Vector 12 Occ=1.000000D+00 E=-6.794036D-01 Symmetry=a1 + MO Center= -1.0D-16, -4.4D-16, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.356581 5 C s 66 0.309446 5 C s + 51 0.227866 4 C pz 61 -0.182378 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.016080D-01 Symmetry=a1 + MO Center= -7.6D-17, -2.0D-15, 1.2D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.294345 5 C pz 48 0.269890 4 C s + 52 0.230382 4 C s 24 -0.223754 2 O s + 38 -0.223754 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.337454D-01 Symmetry=b2 + MO Center= 5.7D-16, 4.4D-14, 1.3D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.344322 5 C py 50 0.236497 4 C py + 23 -0.179967 2 O pz 37 0.179967 3 O pz + 24 0.176972 2 O s 38 -0.176972 3 O s + 75 -0.177248 6 H s 77 0.177248 7 H s + + Vector 15 Occ=1.000000D+00 E=-4.287698D-01 Symmetry=a1 + MO Center= 9.1D-16, -3.7D-14, 5.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.348504 4 C pz 22 -0.299364 2 O py + 36 0.299364 3 O py 65 -0.233778 5 C pz + 24 0.202002 2 O s 38 0.202002 3 O s + 26 -0.174729 2 O py 40 0.174729 3 O py + + Vector 16 Occ=1.000000D+00 E=-3.891067D-01 Symmetry=b1 + MO Center= -1.0D-15, 9.4D-15, 3.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.382966 4 C px 21 0.310301 2 O px + 35 0.310301 3 O px 53 0.207331 4 C px + 25 0.194192 2 O px 39 0.194192 3 O px + + Vector 17 Occ=1.000000D+00 E=-3.807034D-01 Symmetry=b2 + MO Center= 7.6D-16, -1.4D-16, 9.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.286483 5 C py 50 0.281817 4 C py + 22 -0.244093 2 O py 36 -0.244093 3 O py + 23 -0.179018 2 O pz 37 0.179018 3 O pz + 75 0.174815 6 H s 76 0.174263 6 H s + 77 -0.174815 7 H s 78 -0.174263 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.573100D-01 Symmetry=a1 + MO Center= 6.9D-17, 1.4D-14, 2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.403561 2 O pz 37 0.403561 3 O pz + 27 0.281366 2 O pz 41 0.281366 3 O pz + 65 0.235005 5 C pz 66 -0.222817 5 C s + 6 -0.189760 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.444414D-01 Symmetry=a2 + MO Center= -1.4D-15, -1.1D-14, -5.5D-04, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.451810 2 O px 35 -0.451810 3 O px + 25 0.361420 2 O px 39 -0.361420 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.372693D-01 Symmetry=b2 + MO Center= -5.3D-16, -1.9D-14, 8.7D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.334986 2 O pz 37 0.334986 3 O pz + 22 0.321008 2 O py 36 0.321008 3 O py + 26 0.259246 2 O py 40 0.259246 3 O py + 27 -0.227845 2 O pz 41 0.227845 3 O pz + + Vector 21 Occ=0.000000D+00 E=-8.692222D-02 Symmetry=b1 + MO Center= 5.4D-17, -2.3D-16, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.490235 5 C px 63 0.451765 5 C px + 21 -0.215195 2 O px 35 -0.215195 3 O px + 25 -0.184042 2 O px 39 -0.184042 3 O px + 49 0.161385 4 C px + + Vector 22 Occ=0.000000D+00 E=-1.908274D-03 Symmetry=a1 + MO Center= -4.4D-16, -1.1D-16, -2.4D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.133615 1 Na s 2 -0.197742 1 Na s + 66 -0.176695 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.061824D-02 Symmetry=b1 + MO Center= 3.7D-15, 4.2D-16, -2.0D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.030163 1 Na px + + Vector 24 Occ=0.000000D+00 E= 3.144305D-02 Symmetry=b2 + MO Center= 1.6D-17, 2.7D-15, -2.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.088235 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.825093D-02 Symmetry=a1 + MO Center= -3.3D-15, -4.3D-15, -1.6D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.231372 1 Na pz 10 0.488590 1 Na s + 6 -0.357344 1 Na s 66 -0.247787 5 C s + 9 -0.238324 1 Na pz 24 -0.181347 2 O s + 38 -0.181347 3 O s + + Vector 26 Occ=0.000000D+00 E= 1.077022D-01 Symmetry=b1 + MO Center= 6.5D-17, 3.5D-16, 7.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.622322 4 C px 49 0.559306 4 C px + 67 -0.483744 5 C px 25 -0.328054 2 O px + 39 -0.328054 3 O px 21 -0.276780 2 O px + 35 -0.276780 3 O px 63 -0.269203 5 C px + 11 0.217322 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.344157D-01 Symmetry=a1 + MO Center= -1.6D-16, 2.2D-15, -3.0D+00, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.973036 1 Na s 10 -1.707660 1 Na s + 9 -0.447509 1 Na pz 13 0.369483 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.651046D-01 Symmetry=a1 + MO Center= -4.5D-16, 2.0D-14, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.757399 5 C s 76 -1.438543 6 H s + 78 -1.438543 7 H s 69 0.811016 5 C pz + 10 0.302160 1 Na s 65 0.258583 5 C pz + 13 0.210049 1 Na pz 62 0.175131 5 C s + 9 0.154627 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.730678D-01 Symmetry=b2 + MO Center= 1.2D-19, -1.8D-14, 5.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.183243 6 H s 78 -1.183243 7 H s + 68 1.081916 5 C py 8 0.940593 1 Na py + 12 -0.537959 1 Na py 64 0.311920 5 C py + + Vector 30 Occ=0.000000D+00 E= 1.791306D-01 Symmetry=b1 + MO Center= -8.0D-17, -4.5D-17, -2.0D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.382642 1 Na px 11 -0.863151 1 Na px + 3 -0.222633 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.042686D-01 Symmetry=b2 + MO Center= -1.0D-15, 1.3D-15, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 -1.113096 6 H s 78 1.113096 7 H s + 8 1.099978 1 Na py 68 -0.987872 5 C py + 12 -0.656973 1 Na py 64 -0.297605 5 C py + 4 -0.164790 1 Na py 54 0.165334 4 C py + 24 0.152775 2 O s 38 -0.152775 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.386751D-01 Symmetry=a1 + MO Center= 9.3D-17, -2.5D-15, -1.1D+00, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.527182 1 Na pz 66 -1.181384 5 C s + 52 1.074887 4 C s 6 0.966232 1 Na s + 55 0.770053 4 C pz 13 -0.765185 1 Na pz + 69 0.719400 5 C pz 10 -0.559497 1 Na s + 24 -0.334060 2 O s 38 -0.334060 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.901673D-01 Symmetry=a1 + MO Center= 4.1D-18, -7.7D-16, 1.1D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.070508 4 C s 69 1.972554 5 C pz + 66 -1.623449 5 C s 55 1.161369 4 C pz + 9 -0.567818 1 Na pz 27 -0.356106 2 O pz + 41 -0.356106 3 O pz 6 -0.334001 1 Na s + 76 -0.334968 6 H s 78 -0.334968 7 H s + + Vector 34 Occ=0.000000D+00 E= 3.750488D-01 Symmetry=a1 + MO Center= -2.0D-16, -7.0D-14, -4.3D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.966198 4 C pz 52 -1.330086 4 C s + 66 -1.067555 5 C s 69 1.049623 5 C pz + 24 1.011990 2 O s 38 1.011990 3 O s + 26 0.755199 2 O py 40 -0.755199 3 O py + 51 0.425064 4 C pz 9 0.292566 1 Na pz + + Vector 35 Occ=0.000000D+00 E= 3.874788D-01 Symmetry=b2 + MO Center= 4.5D-17, 8.6D-14, 6.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.592182 4 C py 24 1.560310 2 O s + 38 -1.560310 3 O s 68 -1.009573 5 C py + 76 -0.804106 6 H s 78 0.804106 7 H s + 26 0.496903 2 O py 40 0.496903 3 O py + 27 0.462960 2 O pz 41 -0.462960 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.154654D-01 Symmetry=a2 + MO Center= 9.0D-16, 8.5D-16, -2.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.998189 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.203983D-01 Symmetry=b1 + MO Center= 2.1D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.964875 1 Na d 1 53 -0.248904 4 C px + 49 0.223226 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.229308D-01 Symmetry=a1 + MO Center= -1.6D-15, -3.9D-15, -1.6D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.923026 1 Na d 2 55 0.788156 4 C pz + 69 0.721586 5 C pz 66 -0.580345 5 C s + 24 0.343973 2 O s 38 0.343973 3 O s + 51 0.262185 4 C pz 26 0.253028 2 O py + 40 -0.253028 3 O py 16 0.243405 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.439943D-01 Symmetry=b2 + MO Center= 8.4D-17, -3.0D-14, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.177704 1 Na d -1 54 -1.006480 4 C py + 8 0.440913 1 Na py 27 -0.417842 2 O pz + 41 0.417842 3 O pz 23 -0.245612 2 O pz + 37 0.245612 3 O pz 24 -0.235541 2 O s + 38 0.235541 3 O s 76 0.235227 6 H s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 41 39 + overlap 0.997 0.994 0.994 1.000 1.000 1.000 1.000 1.000 0.962 1.000 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 42 43 44 45 46 47 49 48 50 + overlap 0.993 0.992 1.000 0.965 0.998 1.000 0.996 0.957 1.000 0.960 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.990 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.990 1.000 1.000 0.997 1.000 0.997 1.000 0.987 0.997 1.000 + + + alpha 71 72 73 74 75 76 77 78 + beta 71 72 73 74 75 76 77 78 + overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7546 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.20439934 + + moments of inertia (a.u.) + ------------------ + 716.557552574117 0.000000000000 0.000000000000 + 0.000000000000 565.111560996807 0.000000000000 + 0.000000000000 0.000000000000 151.445991577311 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 + + 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 -2.451116 -2.136203 1.189506 -1.504418 + + 2 2 0 0 -20.408791 -11.231004 -9.177787 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 -26.419947 -53.194870 -52.026356 78.801279 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.846906 -160.075086 -146.517770 301.745949 Parallel integral file used 30 records with 0 large values @@ -5312,25 +7284,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.610380 0.000000 0.000000 0.181263 - 2 o 0.000000 -2.127616 -0.019921 0.000000 0.024884 -0.085003 - 3 o 0.000000 2.127616 -0.019921 0.000000 -0.024884 -0.085003 - 4 c 0.000000 0.000000 1.107836 0.000000 0.000000 -0.008880 - 5 c 0.000000 0.000000 3.877252 0.000000 0.000000 -0.002339 - 6 h 0.000000 -1.777503 4.907676 0.000000 -0.000735 -0.000019 - 7 h 0.000000 1.777503 4.907676 0.000000 0.000735 -0.000019 + 1 na 0.000000 0.000000 -3.740125 0.000000 0.000000 0.002566 + 2 o 0.000000 -2.130768 -0.023218 0.000000 -0.000898 -0.002323 + 3 o 0.000000 2.130768 -0.023218 0.000000 0.000898 -0.002323 + 4 c 0.000000 0.000000 1.116564 0.000000 0.000000 -0.000909 + 5 c 0.000000 0.000000 3.897770 0.000000 0.000000 -0.000732 + 6 h 0.000000 -1.754785 4.961224 0.000000 0.000952 0.001861 + 7 h 0.000000 1.754785 4.961224 0.000000 -0.000952 0.001861 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.59 | 9.88 | + | CPU | 0.12 | 2.35 | ---------------------------------------- - | WALL | 0.59 | 9.88 | + | WALL | 0.12 | 2.37 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -390.21124273 4.3D-03 0.06040 0.01777 0.00391 0.01553 151.1 +@ 3 -390.21227129 -1.4D-04 0.00299 0.00070 0.00826 0.02438 68.9 @@ -5342,5849 +7314,27 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.20852 -0.06040 - 2 Stretch 1 3 2.20852 -0.06040 - 3 Stretch 1 4 2.49677 -0.05663 - 4 Stretch 2 4 1.27427 0.00041 - 5 Stretch 3 4 1.27427 0.00041 - 6 Stretch 4 5 1.46551 -0.00238 - 7 Stretch 5 6 1.08724 0.00063 - 8 Stretch 5 7 1.08724 0.00063 - 9 Bend 1 2 4 87.27621 -0.00432 - 10 Bend 1 3 4 87.27621 -0.00432 - 11 Bend 1 4 2 62.07388 -0.00919 - 12 Bend 1 4 3 62.07388 -0.00919 - 13 Bend 2 1 3 61.29983 0.02702 - 14 Bend 2 1 4 30.64992 0.01351 - 15 Bend 2 4 3 124.14775 -0.01838 - 16 Bend 2 4 5 117.92612 0.00919 - 17 Bend 3 1 4 30.64992 0.01351 - 18 Bend 3 4 5 117.92612 0.00919 - 19 Bend 4 5 6 120.10101 -0.00014 - 20 Bend 4 5 7 120.10101 -0.00014 - 21 Bend 6 5 7 119.79797 0.00028 - 22 Torsion 1 2 4 3 0.00000 0.00000 - 23 Torsion 1 2 4 5 180.00000 0.00000 - 24 Torsion 1 3 4 2 0.00000 0.00000 - 25 Torsion 1 3 4 5 180.00000 0.00000 - 26 Torsion 2 1 3 4 0.00000 0.00000 - 27 Torsion 2 1 4 3 180.00000 0.00000 - 28 Torsion 2 1 5 6 0.00000 0.00000 - 29 Torsion 2 1 5 7 180.00000 0.00000 - 30 Torsion 2 4 1 3 180.00000 0.00000 - 31 Torsion 2 4 5 6 0.00000 0.00000 - 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 - 34 Torsion 3 1 5 6 180.00000 0.00000 - 35 Torsion 3 1 5 7 0.00000 0.00000 - 36 Torsion 3 4 5 6 180.00000 0.00000 - 37 Torsion 3 4 5 7 0.00000 0.00000 - 38 Torsion 1 4 6 5 180.00000 0.00000 - 39 Torsion 1 4 7 5 180.00000 0.00000 - - Restricting overall step due to uphill motion. alpha= 0.50 - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.62951366 1.755 - 2 0.00000000 -2.14658435 -0.02192691 1.720 - 3 0.00000000 2.14658435 -0.02192691 1.720 - 4 0.00000000 0.00000000 1.10799603 2.000 - 5 0.00000000 0.00000000 3.88362531 2.000 - 6 0.00000000 -1.77543080 4.91598282 1.300 - 7 0.00000000 1.77543080 4.91598282 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a2 19 a1 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 149.7 - Time prior to 1st pass: 149.7 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3624 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.207D+05 #integrals = 1.266D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19333 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1666679215 -5.61D+02 1.78D-03 3.01D-03 153.3 - 1.78D-03 2.94D-03 - d= 0,ls=0.0,diis 2 -390.1694930354 -2.83D-03 4.96D-04 1.39D-03 154.7 - 4.78D-04 1.31D-03 - d= 0,ls=0.0,diis 3 -390.1700303647 -5.37D-04 1.37D-04 2.04D-04 156.0 - 1.33D-04 2.04D-04 - d= 0,ls=0.0,diis 4 -390.1700968335 -6.65D-05 4.91D-05 5.00D-05 157.4 - 4.69D-05 4.81D-05 - d= 0,ls=0.0,diis 5 -390.1701148796 -1.80D-05 1.24D-05 1.95D-06 158.8 - 1.20D-05 1.83D-06 - d= 0,ls=0.0,diis 6 -390.1701158047 -9.25D-07 2.36D-06 2.70D-08 160.1 - 2.00D-06 1.68D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2093529581 -3.92D-02 1.53D-03 2.32D-03 162.1 - 1.52D-03 2.27D-03 - d= 0,ls=0.0,diis 2 -390.2123775186 -3.02D-03 3.71D-04 8.45D-04 164.0 - 3.54D-04 8.21D-04 - d= 0,ls=0.0,diis 3 -390.2125863350 -2.09D-04 1.44D-04 3.63D-04 166.0 - 1.40D-04 3.56D-04 - d= 0,ls=0.0,diis 4 -390.2127095913 -1.23D-04 4.32D-05 3.61D-05 167.9 - 4.31D-05 3.56D-05 - d= 0,ls=0.0,diis 5 -390.2127245892 -1.50D-05 9.02D-06 9.30D-07 169.9 - 8.06D-06 7.92D-07 - d= 0,ls=0.0,diis 6 -390.2127250339 -4.45D-07 1.69D-06 1.91D-08 171.8 - 1.56D-06 1.69D-08 - - - Total DFT energy = -390.212725033946 - One electron energy = -881.197511327301 - Coulomb energy = 363.096701586076 - Exchange-Corr. energy = -43.337202755921 - Nuclear repulsion energy = 170.904249423998 - - Numeric. integr. density = 40.999998702744 - - Total iterative time = 22.1s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1701158047 - sol phase energy = -390.2127250339 - (electrostatic) solvation energy = 0.0426092292 ( 26.74 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.177583D+00 Symmetry=a1 - MO Center= 8.7D-18, 1.3D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026615 1 Na s 1 -0.246110 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111850D+00 Symmetry=a1 - MO Center= -1.6D-16, 5.2D-16, -1.9D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.976189 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110342D+00 Symmetry=b1 - MO Center= 8.3D-17, -7.1D-18, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995928 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109289D+00 Symmetry=b2 - MO Center= -5.0D-29, -2.7D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994181 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.021749D+00 Symmetry=a1 - MO Center= 2.1D-17, 6.2D-15, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.278840 2 O s 34 0.278840 3 O s - 24 0.273676 2 O s 38 0.273676 3 O s - 48 0.253727 4 C s 5 -0.193633 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.338011D-01 Symmetry=b2 - MO Center= -1.9D-31, -6.9D-15, 1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.339329 2 O s 38 -0.339329 3 O s - 20 0.331462 2 O s 34 -0.331462 3 O s - 50 -0.253125 4 C py 19 -0.151868 2 O s - 33 0.151868 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.130841D-01 Symmetry=a1 - MO Center= 1.0D-16, 6.7D-16, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.376089 5 C s 66 0.372247 5 C s - 51 0.213729 4 C pz 61 -0.191255 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.096559D-01 Symmetry=a1 - MO Center= -6.0D-17, 5.1D-15, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.304994 5 C pz 48 -0.272325 4 C s - 52 -0.247260 4 C s 24 0.224863 2 O s - 38 0.224863 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.432486D-01 Symmetry=b2 - MO Center= 2.6D-16, -6.2D-15, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.371003 5 C py 50 0.221347 4 C py - 75 -0.178349 6 H s 77 0.178349 7 H s - 23 -0.169446 2 O pz 37 0.169446 3 O pz - 68 0.170157 5 C py 24 0.165269 2 O s - 38 -0.165269 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.339824D-01 Symmetry=a1 - MO Center= 1.5D-18, 5.4D-15, 5.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.345186 4 C pz 22 -0.299256 2 O py - 36 0.299256 3 O py 65 -0.241871 5 C pz - 24 0.200077 2 O s 38 0.200077 3 O s - 26 -0.174113 2 O py 40 0.174113 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.053101D-01 Symmetry=b1 - MO Center= -1.4D-16, 4.5D-15, 4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.364902 4 C px 21 0.303833 2 O px - 35 0.303833 3 O px 25 0.188087 2 O px - 39 0.188087 3 O px 53 0.188072 4 C px - 63 0.170930 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.866723D-01 Symmetry=b2 - MO Center= 6.4D-16, -3.5D-15, 8.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.293951 4 C py 64 -0.277626 5 C py - 22 -0.254802 2 O py 36 -0.254802 3 O py - 23 -0.186934 2 O pz 37 0.186934 3 O pz - 75 0.158735 6 H s 77 -0.158735 7 H s - 26 -0.152879 2 O py 40 -0.152879 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.645232D-01 Symmetry=a1 - MO Center= -9.8D-17, 2.0D-14, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.405090 2 O pz 37 0.405090 3 O pz - 27 0.282721 2 O pz 41 0.282721 3 O pz - 65 0.240909 5 C pz 66 -0.234527 5 C s - 6 -0.186062 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.642916D-01 Symmetry=a2 - MO Center= -9.2D-16, 3.0D-15, -1.4D-03, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456247 2 O px 35 -0.456247 3 O px - 25 0.356200 2 O px 39 -0.356200 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.447629D-01 Symmetry=b2 - MO Center= -2.9D-16, -2.1D-14, 8.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.338644 2 O pz 37 0.338644 3 O pz - 22 0.316866 2 O py 36 0.316866 3 O py - 26 0.256980 2 O py 40 0.256980 3 O py - 27 -0.229704 2 O pz 41 0.229704 3 O pz - - Vector 21 Occ=1.000000D+00 E=-2.293261D-01 Symmetry=b1 - MO Center= -8.3D-17, -9.1D-15, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.549276 5 C px 67 0.467661 5 C px - 21 -0.208676 2 O px 35 -0.208676 3 O px - 25 -0.156336 2 O px 39 -0.156336 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.104102D-03 Symmetry=a1 - MO Center= -8.5D-15, -2.3D-16, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.148009 1 Na s 2 -0.196984 1 Na s - 66 -0.194051 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.009130D-02 Symmetry=b1 - MO Center= 9.9D-15, 6.2D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.020672 1 Na px 49 -0.159061 4 C px - 53 -0.159143 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.128792D-02 Symmetry=b2 - MO Center= 3.9D-18, 1.9D-16, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.092262 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.655677D-02 Symmetry=a1 - MO Center= -1.7D-15, -1.4D-16, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227452 1 Na pz 10 0.472045 1 Na s - 6 -0.367475 1 Na s 9 -0.245583 1 Na pz - 66 -0.242728 5 C s 24 -0.177467 2 O s - 38 -0.177467 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.064582D-02 Symmetry=b1 - MO Center= -3.6D-16, 1.2D-15, 5.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.630913 4 C px 49 0.574082 4 C px - 67 -0.358067 5 C px 25 -0.337463 2 O px - 39 -0.337463 3 O px 21 -0.298154 2 O px - 35 -0.298154 3 O px 11 0.256217 1 Na px - 63 -0.233301 5 C px - - Vector 27 Occ=0.000000D+00 E= 1.351699D-01 Symmetry=a1 - MO Center= 3.6D-15, 3.4D-15, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.954718 1 Na s 10 -1.689233 1 Na s - 9 -0.473538 1 Na pz 13 0.385754 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.544399D-01 Symmetry=a1 - MO Center= 2.1D-16, -3.2D-16, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.795318 5 C s 76 -1.402898 6 H s - 78 -1.402898 7 H s 69 0.695457 5 C pz - 10 0.355142 1 Na s 13 0.249439 1 Na pz - 65 0.247242 5 C pz 6 -0.180764 1 Na s - 62 0.174763 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.709325D-01 Symmetry=b2 - MO Center= 2.1D-16, 2.8D-15, 9.3D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.265405 6 H s 78 -1.265405 7 H s - 68 1.157895 5 C py 8 0.866338 1 Na py - 12 -0.481664 1 Na py 64 0.329919 5 C py - 54 -0.163505 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.786256D-01 Symmetry=b1 - MO Center= -4.6D-15, 1.5D-15, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.385837 1 Na px 11 -0.861578 1 Na px - 3 -0.223120 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.040466D-01 Symmetry=b2 - MO Center= -5.7D-16, -1.5D-15, -4.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.172629 1 Na py 76 -1.034970 6 H s - 78 1.034970 7 H s 68 -0.914621 5 C py - 12 -0.696701 1 Na py 64 -0.275919 5 C py - 4 -0.173611 1 Na py 24 0.169025 2 O s - 38 -0.169025 3 O s 54 0.156430 4 C py - - Vector 32 Occ=0.000000D+00 E= 2.352438D-01 Symmetry=a1 - MO Center= 9.9D-16, -7.9D-15, -7.9D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.509576 1 Na pz 52 1.356461 4 C s - 66 -1.315956 5 C s 6 1.001122 1 Na s - 69 0.959686 5 C pz 55 0.943452 4 C pz - 13 -0.735974 1 Na pz 10 -0.568740 1 Na s - 24 -0.376321 2 O s 38 -0.376321 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.826808D-01 Symmetry=a1 - MO Center= -1.7D-16, -1.2D-16, 8.5D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.851730 4 C s 69 1.877493 5 C pz - 66 -1.468488 5 C s 55 1.104750 4 C pz - 9 -0.732055 1 Na pz 6 -0.468696 1 Na s - 76 -0.363904 6 H s 78 -0.363904 7 H s - 27 -0.355389 2 O pz 41 -0.355389 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.666326D-01 Symmetry=a1 - MO Center= -2.7D-16, -6.7D-14, -4.0D-03, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.900299 4 C pz 52 -1.340833 4 C s - 66 -1.030697 5 C s 69 1.009430 5 C pz - 24 0.971382 2 O s 38 0.971382 3 O s - 26 0.750574 2 O py 40 -0.750574 3 O py - 51 0.447908 4 C pz 9 0.342652 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.868928D-01 Symmetry=b2 - MO Center= 7.1D-17, 8.1D-14, 6.4D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.617212 4 C py 24 1.573450 2 O s - 38 -1.573450 3 O s 68 -1.006116 5 C py - 76 -0.782590 6 H s 78 0.782590 7 H s - 26 0.511755 2 O py 40 0.511755 3 O py - 27 0.462288 2 O pz 41 -0.462288 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.153435D-01 Symmetry=a2 - MO Center= 4.9D-16, -7.8D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999121 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.207028D-01 Symmetry=b1 - MO Center= 2.3D-15, 4.0D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.969949 1 Na d 1 53 -0.231730 4 C px - 49 0.228677 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.236248D-01 Symmetry=a1 - MO Center= -1.2D-15, -5.8D-15, -1.6D+00, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.932524 1 Na d 2 55 0.693564 4 C pz - 69 0.668503 5 C pz 66 -0.538258 5 C s - 24 0.293339 2 O s 38 0.293339 3 O s - 16 0.268095 1 Na d 0 51 0.234384 4 C pz - 26 0.209887 2 O py 40 -0.209887 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.415048D-01 Symmetry=b1 - MO Center= 1.0D-16, -2.5D-18, 1.8D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.013851 5 C px 63 0.980917 5 C px - 49 0.363458 4 C px 53 -0.249273 4 C px - 11 0.152428 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.177580D+00 Symmetry=a1 - MO Center= 7.8D-18, 1.7D-19, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026616 1 Na s 1 -0.246110 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111747D+00 Symmetry=a1 - MO Center= -5.3D-16, 5.5D-16, -1.9D+00, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.977464 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110303D+00 Symmetry=b1 - MO Center= 3.8D-16, 4.0D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995925 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109287D+00 Symmetry=b2 - MO Center= -6.0D-18, -1.3D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994248 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.018119D+00 Symmetry=a1 - MO Center= -1.2D-16, 5.8D-15, 1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.277330 2 O s 34 0.277330 3 O s - 24 0.273107 2 O s 38 0.273107 3 O s - 48 0.256908 4 C s 5 -0.187249 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.290447D-01 Symmetry=b2 - MO Center= 2.8D-16, -6.1D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.337888 2 O s 38 -0.337888 3 O s - 20 0.329645 2 O s 34 -0.329645 3 O s - 50 -0.255984 4 C py 19 -0.151404 2 O s - 33 0.151404 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.806733D-01 Symmetry=a1 - MO Center= -2.1D-16, -1.8D-15, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355350 5 C s 66 0.307984 5 C s - 51 0.229513 4 C pz 61 -0.181735 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.015563D-01 Symmetry=a1 - MO Center= 7.8D-17, 8.6D-15, 1.2D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.284041 5 C pz 48 0.272319 4 C s - 52 0.237653 4 C s 24 -0.230225 2 O s - 38 -0.230225 3 O s 22 0.151886 2 O py - 36 -0.151886 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.366006D-01 Symmetry=b2 - MO Center= -3.9D-16, -1.4D-14, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.343813 5 C py 50 0.237465 4 C py - 23 -0.180452 2 O pz 37 0.180452 3 O pz - 24 0.177841 2 O s 38 -0.177841 3 O s - 75 -0.176607 6 H s 77 0.176607 7 H s - - Vector 15 Occ=1.000000D+00 E=-4.299618D-01 Symmetry=a1 - MO Center= -1.3D-16, 1.4D-14, 6.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.351575 4 C pz 22 -0.292869 2 O py - 36 0.292869 3 O py 65 -0.243280 5 C pz - 24 0.194201 2 O s 38 0.194201 3 O s - 26 -0.171424 2 O py 40 0.171424 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.911123D-01 Symmetry=b1 - MO Center= 5.7D-16, 1.2D-14, 2.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.381723 4 C px 21 0.310493 2 O px - 35 0.310493 3 O px 53 0.206796 4 C px - 25 0.195107 2 O px 39 0.195107 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.827193D-01 Symmetry=b2 - MO Center= 5.8D-16, -5.2D-15, 9.8D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 -0.287652 5 C py 50 0.281634 4 C py - 22 -0.246830 2 O py 36 -0.246830 3 O py - 23 -0.175483 2 O pz 37 0.175483 3 O pz - 75 0.174861 6 H s 77 -0.174861 7 H s - 76 0.172022 6 H s 78 -0.172022 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.590130D-01 Symmetry=a1 - MO Center= 1.3D-16, 2.6D-14, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.404571 2 O pz 37 0.404571 3 O pz - 27 0.282546 2 O pz 41 0.282546 3 O pz - 65 0.237104 5 C pz 66 -0.223718 5 C s - 6 -0.191143 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.484198D-01 Symmetry=a2 - MO Center= -6.1D-16, -1.2D-14, -9.8D-04, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451223 2 O px 35 -0.451223 3 O px - 25 0.361242 2 O px 39 -0.361242 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.425200D-01 Symmetry=b2 - MO Center= -1.4D-16, -2.8D-14, 9.1D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.337698 2 O pz 37 0.337698 3 O pz - 22 0.316383 2 O py 36 0.316383 3 O py - 26 0.257277 2 O py 40 0.257277 3 O py - 27 -0.229792 2 O pz 41 0.229792 3 O pz - - Vector 21 Occ=0.000000D+00 E=-8.845166D-02 Symmetry=b1 - MO Center= -3.1D-16, -1.6D-15, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.484826 5 C px 63 0.449737 5 C px - 21 -0.217525 2 O px 35 -0.217525 3 O px - 25 -0.185955 2 O px 39 -0.185955 3 O px - 49 0.167661 4 C px - - Vector 22 Occ=0.000000D+00 E=-1.776165D-03 Symmetry=a1 - MO Center= -5.1D-15, 1.4D-14, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.147596 1 Na s 2 -0.196610 1 Na s - 66 -0.183353 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.045959D-02 Symmetry=b1 - MO Center= -4.0D-15, 9.6D-17, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.031366 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.136158D-02 Symmetry=b2 - MO Center= -1.3D-16, -8.5D-15, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.092348 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.728183D-02 Symmetry=a1 - MO Center= 1.0D-14, -7.2D-15, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.231728 1 Na pz 10 0.486543 1 Na s - 6 -0.369940 1 Na s 9 -0.245818 1 Na pz - 66 -0.240395 5 C s 24 -0.180439 2 O s - 38 -0.180439 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.042344D-01 Symmetry=b1 - MO Center= -2.1D-15, 1.2D-15, 7.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.619726 4 C px 49 0.557400 4 C px - 67 -0.488830 5 C px 25 -0.324599 2 O px - 39 -0.324599 3 O px 21 -0.275593 2 O px - 35 -0.275593 3 O px 63 -0.272942 5 C px - 11 0.214390 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.352415D-01 Symmetry=a1 - MO Center= 2.0D-15, 8.7D-15, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.953497 1 Na s 10 -1.691953 1 Na s - 9 -0.479958 1 Na pz 13 0.384148 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.656467D-01 Symmetry=a1 - MO Center= 1.2D-16, 2.8D-16, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.696169 5 C s 76 -1.423804 6 H s - 78 -1.423804 7 H s 69 0.822155 5 C pz - 10 0.293051 1 Na s 65 0.262300 5 C pz - 13 0.205064 1 Na pz 9 0.186520 1 Na pz - 62 0.173914 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.737108D-01 Symmetry=b2 - MO Center= 1.1D-16, -2.3D-15, 5.9D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.191693 6 H s 78 -1.191693 7 H s - 68 1.100414 5 C py 8 0.950795 1 Na py - 12 -0.532760 1 Na py 64 0.309049 5 C py - 54 -0.154090 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.793885D-01 Symmetry=b1 - MO Center= -2.3D-15, 1.0D-15, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.386869 1 Na px 11 -0.862225 1 Na px - 3 -0.223099 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.062153D-01 Symmetry=b2 - MO Center= -1.1D-16, 2.8D-15, -1.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.130492 6 H s 78 1.130492 7 H s - 8 1.105246 1 Na py 68 -1.008408 5 C py - 12 -0.658174 1 Na py 64 -0.298858 5 C py - 54 0.167738 4 C py 4 -0.163168 1 Na py - 24 0.162091 2 O s 38 -0.162091 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.398985D-01 Symmetry=a1 - MO Center= 1.4D-16, -1.3D-14, -9.9D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.555906 1 Na pz 66 -1.270355 5 C s - 52 1.110835 4 C s 6 1.052345 1 Na s - 55 0.808274 4 C pz 13 -0.779358 1 Na pz - 69 0.731196 5 C pz 10 -0.612826 1 Na s - 24 -0.368020 2 O s 38 -0.368020 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.892212D-01 Symmetry=a1 - MO Center= -3.5D-16, -3.9D-16, 1.1D+00, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.047535 4 C s 69 1.935081 5 C pz - 66 -1.654683 5 C s 55 1.147699 4 C pz - 9 -0.599937 1 Na pz 6 -0.366840 1 Na s - 27 -0.354023 2 O pz 41 -0.354023 3 O pz - 76 -0.289802 6 H s 78 -0.289802 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.675965D-01 Symmetry=a1 - MO Center= 2.0D-16, -5.4D-14, 2.3D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.943028 4 C pz 52 -1.244347 4 C s - 66 -1.096147 5 C s 69 1.062815 5 C pz - 24 0.960267 2 O s 38 0.960267 3 O s - 26 0.743831 2 O py 40 -0.743831 3 O py - 51 0.450290 4 C pz 9 0.342939 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.879657D-01 Symmetry=b2 - MO Center= -9.8D-17, 6.7D-14, 6.4D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.628334 4 C py 24 1.580088 2 O s - 38 -1.580088 3 O s 68 -1.032134 5 C py - 76 -0.800052 6 H s 78 0.800052 7 H s - 26 0.512728 2 O py 40 0.512728 3 O py - 27 0.462341 2 O pz 41 -0.462341 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.156612D-01 Symmetry=a2 - MO Center= 5.0D-16, -3.0D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999725 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.216020D-01 Symmetry=b1 - MO Center= -9.4D-16, 4.5D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.969468 1 Na d 1 53 -0.237481 4 C px - 49 0.232333 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.239268D-01 Symmetry=a1 - MO Center= 1.6D-15, -1.4D-14, -1.6D+00, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.931858 1 Na d 2 55 0.718174 4 C pz - 69 0.679728 5 C pz 66 -0.560272 5 C s - 24 0.301177 2 O s 38 0.301177 3 O s - 16 0.266279 1 Na d 0 51 0.241026 4 C pz - 26 0.215666 2 O py 40 -0.215666 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.522610D-01 Symmetry=b2 - MO Center= -3.1D-16, -3.1D-14, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.218817 1 Na d -1 54 -0.935916 4 C py - 8 0.504876 1 Na py 27 -0.437561 2 O pz - 41 0.437561 3 O pz 23 -0.248033 2 O pz - 37 0.248033 3 O pz 76 0.229842 6 H s - 78 -0.229842 7 H s 68 0.197586 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 0.999 1.000 1.000 1.000 1.000 0.965 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.968 0.967 1.000 0.967 0.998 1.000 0.976 0.969 1.000 0.988 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 53 52 54 55 56 57 58 59 60 - overlap 1.000 0.997 1.000 1.000 1.000 1.000 0.999 0.998 0.998 0.994 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.993 1.000 1.000 0.997 1.000 0.999 1.000 0.988 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.993 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7546 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.17698409 - - moments of inertia (a.u.) - ------------------ - 698.522970564858 0.000000000000 0.000000000000 - 0.000000000000 544.765858708881 0.000000000000 - 0.000000000000 0.000000000000 153.757111855978 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.323144 -2.563667 0.734310 -0.493787 - - 2 2 0 0 -20.421096 -11.235364 -9.185732 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 -26.433158 -53.825645 -52.637012 80.029499 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.558894 -155.035058 -141.633571 291.109735 - - - Parallel integral file used 29 records with 0 large values - - Line search: - step= 0.50 grad=-8.2D-03 hess= 1.0D-02 energy= -390.212725 mode=downhill - new step= 0.39 predicted energy= -390.212847 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.91847263 - 2 o 8.0000 0.00000000 -1.13375420 -0.01137604 - 3 o 8.0000 0.00000000 1.13375420 -0.01137604 - 4 c 6.0000 0.00000000 0.00000000 0.58630956 - 5 c 6.0000 0.00000000 0.00000000 2.05439959 - 6 h 1.0000 0.00000000 -0.93975437 2.60047902 - 7 h 1.0000 0.00000000 0.93975437 2.60047902 - - Atomic Mass - ----------- - - na 22.989800 - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 171.0957165784 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4535391851 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 4 5 6 - - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.62538758 1.755 - 2 0.00000000 -2.14248478 -0.02149761 1.720 - 3 0.00000000 2.14248478 -0.02149761 1.720 - 4 0.00000000 0.00000000 1.10796442 2.000 - 5 0.00000000 0.00000000 3.88225230 2.000 - 6 0.00000000 -1.77587827 4.91419278 1.300 - 7 0.00000000 1.77587827 4.91419278 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 172.0 - Time prior to 1st pass: 172.0 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3624 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.208D+05 #integrals = 1.267D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19333 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1669663329 -5.61D+02 1.75D-03 2.65D-03 175.6 - 1.75D-03 2.58D-03 - d= 0,ls=0.0,diis 2 -390.1696766494 -2.71D-03 4.57D-04 1.17D-03 177.0 - 4.41D-04 1.12D-03 - d= 0,ls=0.0,diis 3 -390.1700820065 -4.05D-04 1.41D-04 2.57D-04 178.3 - 1.36D-04 2.52D-04 - d= 0,ls=0.0,diis 4 -390.1701625459 -8.05D-05 4.78D-05 4.98D-05 179.7 - 4.75D-05 4.95D-05 - d= 0,ls=0.0,diis 5 -390.1701811892 -1.86D-05 1.29D-05 1.73D-06 181.0 - 1.17D-05 1.47D-06 - d= 0,ls=0.0,diis 6 -390.1701820231 -8.34D-07 2.10D-06 1.43D-08 182.4 - 2.06D-06 1.57D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2092441872 -3.91D-02 1.53D-03 2.33D-03 184.4 - 1.52D-03 2.28D-03 - d= 0,ls=0.0,diis 2 -390.2122723027 -3.03D-03 3.70D-04 8.27D-04 186.3 - 3.53D-04 8.02D-04 - d= 0,ls=0.0,diis 3 -390.2124782601 -2.06D-04 1.44D-04 3.54D-04 188.3 - 1.39D-04 3.48D-04 - d= 0,ls=0.0,diis 4 -390.2125984636 -1.20D-04 4.31D-05 3.62D-05 190.2 - 4.30D-05 3.56D-05 - d= 0,ls=0.0,diis 5 -390.2126133898 -1.49D-05 9.05D-06 9.36D-07 192.2 - 8.06D-06 7.97D-07 - d= 0,ls=0.0,diis 6 -390.2126138263 -4.37D-07 1.65D-06 1.83D-08 194.1 - 1.55D-06 1.66D-08 - - - Total DFT energy = -390.212613826313 - One electron energy = -881.569637644930 - Coulomb energy = 363.288345809792 - Exchange-Corr. energy = -43.340906746211 - Nuclear repulsion energy = 171.095716578425 - - Numeric. integr. density = 40.999998732194 - - Total iterative time = 22.1s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1701820231 - sol phase energy = -390.2126138263 - (electrostatic) solvation energy = 0.0424318032 ( 26.63 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.177325D+00 Symmetry=a1 - MO Center= 1.9D-17, 2.5D-19, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026608 1 Na s 1 -0.246109 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111667D+00 Symmetry=a1 - MO Center= 3.8D-34, 8.3D-20, -1.8D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.975518 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110088D+00 Symmetry=b1 - MO Center= -1.6D-17, -5.5D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995922 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109034D+00 Symmetry=b2 - MO Center= -1.2D-17, 8.0D-17, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994149 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.022562D+00 Symmetry=a1 - MO Center= 4.9D-17, 1.1D-14, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.278507 2 O s 34 0.278507 3 O s - 24 0.273074 2 O s 38 0.273074 3 O s - 48 0.253926 4 C s 5 -0.196887 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.341584D-01 Symmetry=b2 - MO Center= 2.1D-16, -1.1D-14, 1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.338750 2 O s 38 -0.338750 3 O s - 20 0.331302 2 O s 34 -0.331302 3 O s - 50 -0.254039 4 C py 19 -0.151830 2 O s - 33 0.151830 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.130284D-01 Symmetry=a1 - MO Center= 1.5D-16, -1.3D-15, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.376037 5 C s 66 0.372308 5 C s - 51 0.214213 4 C pz 61 -0.191266 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.093102D-01 Symmetry=a1 - MO Center= -7.6D-17, 1.2D-15, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.305511 5 C pz 48 -0.271805 4 C s - 52 -0.246647 4 C s 24 0.224535 2 O s - 38 0.224535 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.431556D-01 Symmetry=b2 - MO Center= -1.5D-16, 4.6D-14, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.370789 5 C py 50 0.221304 4 C py - 75 -0.178266 6 H s 77 0.178266 7 H s - 23 -0.169740 2 O pz 37 0.169740 3 O pz - 68 0.170039 5 C py 24 0.165850 2 O s - 38 -0.165850 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.340943D-01 Symmetry=a1 - MO Center= -5.8D-16, -4.9D-14, 5.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.344596 4 C pz 22 -0.299760 2 O py - 36 0.299760 3 O py 65 -0.240890 5 C pz - 24 0.200900 2 O s 38 0.200900 3 O s - 26 -0.174293 2 O py 40 0.174293 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.057546D-01 Symmetry=b1 - MO Center= 1.4D-16, 4.8D-15, 4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365123 4 C px 21 0.303864 2 O px - 35 0.303864 3 O px 25 0.187927 2 O px - 39 0.187927 3 O px 53 0.187765 4 C px - 63 0.170551 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.866234D-01 Symmetry=b2 - MO Center= -4.0D-16, 5.4D-15, 8.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.293853 4 C py 64 -0.277733 5 C py - 22 -0.254623 2 O py 36 -0.254623 3 O py - 23 -0.187090 2 O pz 37 0.187090 3 O pz - 75 0.158808 6 H s 77 -0.158808 7 H s - 26 -0.152531 2 O py 40 -0.152531 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.643285D-01 Symmetry=a1 - MO Center= -2.7D-16, 1.9D-14, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.404937 2 O pz 37 0.404937 3 O pz - 27 0.282474 2 O pz 41 0.282474 3 O pz - 65 0.241472 5 C pz 66 -0.235449 5 C s - 6 -0.185945 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.641184D-01 Symmetry=a2 - MO Center= 1.8D-16, 2.2D-15, -1.1D-03, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456258 2 O px 35 -0.456258 3 O px - 25 0.356246 2 O px 39 -0.356246 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.444224D-01 Symmetry=b2 - MO Center= -6.7D-17, -2.3D-14, 8.8D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.338398 2 O pz 37 0.338398 3 O pz - 22 0.317284 2 O py 36 0.317284 3 O py - 26 0.257412 2 O py 40 0.257412 3 O py - 27 -0.229463 2 O pz 41 0.229463 3 O pz - - Vector 21 Occ=1.000000D+00 E=-2.291902D-01 Symmetry=b1 - MO Center= 2.0D-17, -7.8D-15, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.549516 5 C px 67 0.468021 5 C px - 21 -0.208243 2 O px 35 -0.208243 3 O px - 25 -0.155989 2 O px 39 -0.155989 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.027860D-03 Symmetry=a1 - MO Center= 6.2D-15, 6.2D-15, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.148357 1 Na s 2 -0.196857 1 Na s - 66 -0.194260 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.011967D-02 Symmetry=b1 - MO Center= 3.5D-15, 9.0D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.021234 1 Na px 49 -0.157603 4 C px - 53 -0.157654 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.133856D-02 Symmetry=b2 - MO Center= 7.6D-17, -1.9D-14, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.092614 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.658296D-02 Symmetry=a1 - MO Center= -1.2D-14, 1.4D-14, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227702 1 Na pz 10 0.473779 1 Na s - 6 -0.368560 1 Na s 9 -0.246389 1 Na pz - 66 -0.242686 5 C s 24 -0.176923 2 O s - 38 -0.176923 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.167329D-02 Symmetry=b1 - MO Center= 2.7D-16, 5.1D-16, 5.2D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.633000 4 C px 49 0.574524 4 C px - 67 -0.358660 5 C px 25 -0.338344 2 O px - 39 -0.338344 3 O px 21 -0.298198 2 O px - 35 -0.298198 3 O px 11 0.255327 1 Na px - 63 -0.232957 5 C px - - Vector 27 Occ=0.000000D+00 E= 1.352348D-01 Symmetry=a1 - MO Center= 4.2D-15, 1.8D-15, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.953343 1 Na s 10 -1.688403 1 Na s - 9 -0.475832 1 Na pz 13 0.386654 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.545062D-01 Symmetry=a1 - MO Center= -2.1D-16, 1.5D-17, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.792677 5 C s 76 -1.402959 6 H s - 78 -1.402959 7 H s 69 0.697313 5 C pz - 10 0.354154 1 Na s 13 0.249866 1 Na pz - 65 0.247733 5 C pz 6 -0.178714 1 Na s - 62 0.174508 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.710650D-01 Symmetry=b2 - MO Center= 1.2D-17, -1.2D-15, 9.3D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.266978 6 H s 78 -1.266978 7 H s - 68 1.160334 5 C py 8 0.866415 1 Na py - 12 -0.480674 1 Na py 64 0.330235 5 C py - 54 -0.167652 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.787344D-01 Symmetry=b1 - MO Center= -3.6D-15, 9.2D-17, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.385690 1 Na px 11 -0.861191 1 Na px - 3 -0.223095 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.041974D-01 Symmetry=b2 - MO Center= 4.7D-16, 3.8D-15, -4.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.172965 1 Na py 76 -1.035152 6 H s - 78 1.035152 7 H s 68 -0.914983 5 C py - 12 -0.696787 1 Na py 64 -0.275897 5 C py - 4 -0.173555 1 Na py 24 0.169413 2 O s - 38 -0.169413 3 O s 54 0.156364 4 C py - - Vector 32 Occ=0.000000D+00 E= 2.355256D-01 Symmetry=a1 - MO Center= 1.5D-15, -1.4D-14, -8.0D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.515161 1 Na pz 52 1.344401 4 C s - 66 -1.317601 5 C s 6 1.007352 1 Na s - 69 0.956142 5 C pz 55 0.945938 4 C pz - 13 -0.736711 1 Na pz 10 -0.570438 1 Na s - 24 -0.374987 2 O s 38 -0.374987 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.834174D-01 Symmetry=a1 - MO Center= -4.2D-16, -6.0D-16, 8.7D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.862791 4 C s 69 1.892269 5 C pz - 66 -1.488375 5 C s 55 1.122551 4 C pz - 9 -0.723574 1 Na pz 6 -0.465435 1 Na s - 76 -0.363094 6 H s 78 -0.363094 7 H s - 27 -0.356179 2 O pz 41 -0.356179 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.683597D-01 Symmetry=a1 - MO Center= -3.1D-16, -1.0D-14, -2.1D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.898363 4 C pz 52 -1.380580 4 C s - 66 -1.020677 5 C s 69 0.994231 5 C pz - 24 0.982937 2 O s 38 0.982937 3 O s - 26 0.754705 2 O py 40 -0.754705 3 O py - 51 0.442374 4 C pz 9 0.343897 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.875959D-01 Symmetry=b2 - MO Center= 7.8D-18, 3.1D-14, 6.4D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.627558 4 C py 24 1.581092 2 O s - 38 -1.581092 3 O s 68 -1.007346 5 C py - 76 -0.781142 6 H s 78 0.781142 7 H s - 26 0.510642 2 O py 40 0.510642 3 O py - 27 0.463536 2 O pz 41 -0.463536 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.154946D-01 Symmetry=a2 - MO Center= -2.2D-16, 4.8D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999233 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.209057D-01 Symmetry=b1 - MO Center= 4.0D-16, 4.1D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.970126 1 Na d 1 53 -0.233097 4 C px - 49 0.228674 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.239367D-01 Symmetry=a1 - MO Center= 5.7D-16, -3.2D-15, -1.6D+00, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.931815 1 Na d 2 55 0.711719 4 C pz - 69 0.675149 5 C pz 66 -0.546790 5 C s - 24 0.305771 2 O s 38 0.305771 3 O s - 16 0.266089 1 Na d 0 51 0.236620 4 C pz - 26 0.217485 2 O py 40 -0.217485 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.415731D-01 Symmetry=b1 - MO Center= -7.3D-17, 1.4D-17, 1.8D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.013556 5 C px 63 0.980847 5 C px - 49 0.363405 4 C px 53 -0.249815 4 C px - 11 0.152558 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.177322D+00 Symmetry=a1 - MO Center= 7.8D-18, 4.2D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026609 1 Na s 1 -0.246109 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111560D+00 Symmetry=a1 - MO Center= 1.5D-32, -2.9D-18, -1.9D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.976846 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110049D+00 Symmetry=b1 - MO Center= 4.9D-17, 1.3D-18, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995920 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109032D+00 Symmetry=b2 - MO Center= 8.6D-18, -6.9D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994218 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.018955D+00 Symmetry=a1 - MO Center= 2.7D-18, 3.7D-15, 1.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.277026 2 O s 34 0.277026 3 O s - 24 0.272530 2 O s 38 0.272530 3 O s - 48 0.257097 4 C s 5 -0.190347 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.294303D-01 Symmetry=b2 - MO Center= 4.4D-16, -4.6D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.337310 2 O s 38 -0.337310 3 O s - 20 0.329494 2 O s 34 -0.329494 3 O s - 50 -0.256886 4 C py 19 -0.151368 2 O s - 33 0.151368 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.806074D-01 Symmetry=a1 - MO Center= 8.2D-17, 1.2D-15, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355300 5 C s 66 0.307972 5 C s - 51 0.230057 4 C pz 61 -0.181745 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.011982D-01 Symmetry=a1 - MO Center= -9.0D-17, 1.8D-15, 1.2D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.284484 5 C pz 48 0.271874 4 C s - 52 0.237044 4 C s 24 -0.230001 2 O s - 38 -0.230001 3 O s 22 0.151492 2 O py - 36 -0.151492 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.365105D-01 Symmetry=b2 - MO Center= -6.5D-16, 8.9D-15, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.343560 5 C py 50 0.237447 4 C py - 23 -0.180777 2 O pz 37 0.180777 3 O pz - 24 0.178454 2 O s 38 -0.178454 3 O s - 75 -0.176499 6 H s 77 0.176499 7 H s - - Vector 15 Occ=1.000000D+00 E=-4.300853D-01 Symmetry=a1 - MO Center= 1.3D-18, -1.2D-14, 6.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.350979 4 C pz 22 -0.293349 2 O py - 36 0.293349 3 O py 65 -0.242440 5 C pz - 24 0.194948 2 O s 38 0.194948 3 O s - 26 -0.171603 2 O py 40 0.171603 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.915985D-01 Symmetry=b1 - MO Center= 5.9D-17, -3.4D-15, 2.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.381847 4 C px 21 0.310514 2 O px - 35 0.310514 3 O px 53 0.206388 4 C px - 25 0.194918 2 O px 39 0.194918 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.826694D-01 Symmetry=b2 - MO Center= -1.3D-15, 1.8D-15, 9.8D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 -0.287779 5 C py 50 0.281498 4 C py - 22 -0.246649 2 O py 36 -0.246649 3 O py - 23 -0.175598 2 O pz 37 0.175598 3 O pz - 75 0.174956 6 H s 77 -0.174956 7 H s - 76 0.172152 6 H s 78 -0.172152 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.588106D-01 Symmetry=a1 - MO Center= -9.7D-17, 2.0D-14, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.404424 2 O pz 37 0.404424 3 O pz - 27 0.282287 2 O pz 41 0.282287 3 O pz - 65 0.237655 5 C pz 66 -0.224634 5 C s - 6 -0.191045 1 Na s 51 -0.150168 4 C pz - - Vector 19 Occ=1.000000D+00 E=-2.483242D-01 Symmetry=a2 - MO Center= 1.6D-15, 2.5D-15, -6.6D-04, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451260 2 O px 35 -0.451260 3 O px - 25 0.361263 2 O px 39 -0.361263 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.421913D-01 Symmetry=b2 - MO Center= -3.0D-16, -2.3D-14, 9.1D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.337457 2 O pz 37 0.337457 3 O pz - 22 0.316800 2 O py 36 0.316800 3 O py - 26 0.257702 2 O py 40 0.257702 3 O py - 27 -0.229551 2 O pz 41 0.229551 3 O pz - - Vector 21 Occ=0.000000D+00 E=-8.817625D-02 Symmetry=b1 - MO Center= 6.2D-17, -7.1D-16, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.485532 5 C px 63 0.450115 5 C px - 21 -0.217019 2 O px 35 -0.217019 3 O px - 25 -0.185548 2 O px 39 -0.185548 3 O px - 49 0.166795 4 C px - - Vector 22 Occ=0.000000D+00 E=-1.701017D-03 Symmetry=a1 - MO Center= -2.3D-15, 1.5D-15, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.147926 1 Na s 2 -0.196478 1 Na s - 66 -0.183585 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.047758D-02 Symmetry=b1 - MO Center= 3.1D-15, 7.9D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.031562 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.141206D-02 Symmetry=b2 - MO Center= -1.9D-16, -1.0D-14, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.092699 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.731000D-02 Symmetry=a1 - MO Center= -1.2D-15, 5.9D-15, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.231968 1 Na pz 10 0.488281 1 Na s - 6 -0.370998 1 Na s 9 -0.246599 1 Na pz - 66 -0.240455 5 C s 24 -0.179888 2 O s - 38 -0.179888 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.051944D-01 Symmetry=b1 - MO Center= 2.2D-16, 1.6D-16, 7.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.621724 4 C px 49 0.557881 4 C px - 67 -0.489057 5 C px 25 -0.325508 2 O px - 39 -0.325508 3 O px 21 -0.275727 2 O px - 35 -0.275727 3 O px 63 -0.272246 5 C px - 11 0.215282 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.353060D-01 Symmetry=a1 - MO Center= 1.5D-16, 6.0D-15, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.952021 1 Na s 10 -1.691004 1 Na s - 9 -0.482266 1 Na pz 13 0.385119 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.657090D-01 Symmetry=a1 - MO Center= -3.4D-16, -4.6D-14, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.693340 5 C s 76 -1.423681 6 H s - 78 -1.423681 7 H s 69 0.823773 5 C pz - 10 0.292535 1 Na s 65 0.262644 5 C pz - 13 0.205458 1 Na pz 9 0.187351 1 Na pz - 62 0.173706 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.738478D-01 Symmetry=b2 - MO Center= -7.1D-16, 3.2D-14, 5.9D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.193235 6 H s 78 -1.193235 7 H s - 68 1.102836 5 C py 8 0.950965 1 Na py - 12 -0.531818 1 Na py 64 0.309348 5 C py - 54 -0.158307 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.794961D-01 Symmetry=b1 - MO Center= -4.1D-16, 3.9D-16, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.386689 1 Na px 11 -0.861781 1 Na px - 3 -0.223070 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.063666D-01 Symmetry=b2 - MO Center= -4.5D-16, 1.3D-14, -1.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.130896 6 H s 78 1.130896 7 H s - 8 1.105514 1 Na py 68 -1.009065 5 C py - 12 -0.658304 1 Na py 64 -0.298880 5 C py - 54 0.168080 4 C py 4 -0.163105 1 Na py - 24 0.162675 2 O s 38 -0.162675 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.401597D-01 Symmetry=a1 - MO Center= -4.3D-17, -8.6D-15, -9.9D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.560269 1 Na pz 66 -1.271348 5 C s - 52 1.100104 4 C s 6 1.057866 1 Na s - 55 0.810714 4 C pz 13 -0.779564 1 Na pz - 69 0.728517 5 C pz 10 -0.614235 1 Na s - 24 -0.366825 2 O s 38 -0.366825 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.900106D-01 Symmetry=a1 - MO Center= -8.9D-17, 1.6D-15, 1.1D+00, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.056649 4 C s 69 1.950181 5 C pz - 66 -1.674911 5 C s 55 1.166756 4 C pz - 9 -0.592024 1 Na pz 6 -0.363743 1 Na s - 27 -0.354784 2 O pz 41 -0.354784 3 O pz - 76 -0.289051 6 H s 78 -0.289051 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.692844D-01 Symmetry=a1 - MO Center= 3.5D-18, -5.8D-14, 3.7D-03, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.939570 4 C pz 52 -1.287889 4 C s - 66 -1.083226 5 C s 69 1.045217 5 C pz - 24 0.972236 2 O s 38 0.972236 3 O s - 26 0.748269 2 O py 40 -0.748269 3 O py - 51 0.444664 4 C pz 9 0.344318 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.886649D-01 Symmetry=b2 - MO Center= -8.2D-17, 7.0D-14, 6.4D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.638688 4 C py 24 1.587730 2 O s - 38 -1.587730 3 O s 68 -1.033286 5 C py - 76 -0.798505 6 H s 78 0.798505 7 H s - 26 0.511603 2 O py 40 0.511603 3 O py - 27 0.463581 2 O pz 41 -0.463581 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.158114D-01 Symmetry=a2 - MO Center= 1.7D-15, 9.4D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999836 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.218066D-01 Symmetry=b1 - MO Center= -4.5D-16, 3.2D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.969640 1 Na d 1 53 -0.238862 4 C px - 49 0.232303 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.242456D-01 Symmetry=a1 - MO Center= 1.3D-15, -1.3D-14, -1.6D+00, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.931082 1 Na d 2 55 0.736845 4 C pz - 69 0.686426 5 C pz 66 -0.568876 5 C s - 24 0.313986 2 O s 38 0.313986 3 O s - 16 0.264196 1 Na d 0 51 0.243363 4 C pz - 26 0.223513 2 O py 40 -0.223513 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.529405D-01 Symmetry=b2 - MO Center= -3.5D-16, -3.0D-14, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.221725 1 Na d -1 54 -0.954790 4 C py - 8 0.508054 1 Na py 27 -0.441064 2 O pz - 41 0.441064 3 O pz 23 -0.247145 2 O pz - 37 0.247145 3 O pz 76 0.229587 6 H s - 78 -0.229587 7 H s 68 0.199337 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 0.999 1.000 1.000 1.000 1.000 0.965 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.967 0.966 1.000 0.967 0.998 1.000 0.975 0.968 1.000 0.989 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 53 52 54 55 56 57 58 59 60 - overlap 1.000 0.997 1.000 1.000 1.000 1.000 0.999 0.998 0.998 0.993 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.993 1.000 1.000 0.997 1.000 0.999 1.000 0.988 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7546 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.17589603 - - moments of inertia (a.u.) - ------------------ - 697.141744794985 0.000000000000 0.000000000000 - 0.000000000000 543.943916493526 0.000000000000 - 0.000000000000 0.000000000000 153.197828301459 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.324975 -2.585326 0.713890 -0.453539 - - 2 2 0 0 -20.416036 -11.233436 -9.182600 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 -26.412279 -53.672898 -52.490726 79.751344 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.603225 -154.842954 -141.440842 290.680570 - - - Parallel integral file used 29 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = open shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 na 0.000000 0.000000 -3.625388 0.000000 0.000000 0.037896 - 2 o 0.000000 -2.142485 -0.021498 0.000000 0.000141 -0.017096 - 3 o 0.000000 2.142485 -0.021498 0.000000 -0.000141 -0.017096 - 4 c 0.000000 0.000000 1.107964 0.000000 0.000000 -0.004584 - 5 c 0.000000 0.000000 3.882252 0.000000 0.000000 0.000484 - 6 h 0.000000 -1.775878 4.914193 0.000000 -0.000425 0.000198 - 7 h 0.000000 1.775878 4.914193 0.000000 0.000425 0.000198 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.59 | 9.85 | - ---------------------------------------- - | WALL | 0.59 | 9.85 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -390.21261383 -1.4D-03 0.01175 0.00370 0.00612 0.01498 208.3 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.21865 -0.01175 - 2 Stretch 1 3 2.21865 -0.01175 - 3 Stretch 1 4 2.50478 -0.01149 - 4 Stretch 2 4 1.28165 0.00238 - 5 Stretch 3 4 1.28165 0.00238 - 6 Stretch 4 5 1.46809 0.00088 - 7 Stretch 5 6 1.08689 0.00047 - 8 Stretch 5 7 1.08689 0.00047 - 9 Bend 1 2 4 87.06587 -0.00220 - 10 Bend 1 3 4 87.06587 -0.00220 - 11 Bend 1 4 2 62.20297 -0.00156 - 12 Bend 1 4 3 62.20297 -0.00156 - 13 Bend 2 1 3 61.46231 0.00752 - 14 Bend 2 1 4 30.73116 0.00376 - 15 Bend 2 4 3 124.40595 -0.00312 - 16 Bend 2 4 5 117.79703 0.00156 - 17 Bend 3 1 4 30.73116 0.00376 - 18 Bend 3 4 5 117.79703 0.00156 - 19 Bend 4 5 6 120.16033 -0.00002 - 20 Bend 4 5 7 120.16033 -0.00002 - 21 Bend 6 5 7 119.67934 0.00003 - 22 Torsion 1 2 4 3 0.00000 0.00000 - 23 Torsion 1 2 4 5 180.00000 0.00000 - 24 Torsion 1 3 4 2 0.00000 0.00000 - 25 Torsion 1 3 4 5 180.00000 0.00000 - 26 Torsion 2 1 3 4 0.00000 0.00000 - 27 Torsion 2 1 4 3 180.00000 0.00000 - 28 Torsion 2 1 5 6 0.00000 0.00000 - 29 Torsion 2 1 5 7 180.00000 0.00000 - 30 Torsion 2 4 1 3 180.00000 0.00000 - 31 Torsion 2 4 5 6 0.00000 0.00000 - 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 - 34 Torsion 3 1 5 6 180.00000 0.00000 - 35 Torsion 3 1 5 7 0.00000 0.00000 - 36 Torsion 3 4 5 6 180.00000 0.00000 - 37 Torsion 3 4 5 7 0.00000 0.00000 - 38 Torsion 1 4 6 5 180.00000 0.00000 - 39 Torsion 1 4 7 5 180.00000 0.00000 - - Restricting overall step due to uphill motion. alpha= 0.90 - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.63123216 1.755 - 2 0.00000000 -2.13687756 -0.02234706 1.720 - 3 0.00000000 2.13687756 -0.02234706 1.720 - 4 0.00000000 0.00000000 1.11129209 2.000 - 5 0.00000000 0.00000000 3.88355527 2.000 - 6 0.00000000 -1.77485795 4.91564920 1.300 - 7 0.00000000 1.77485795 4.91564920 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 206.8 - Time prior to 1st pass: 206.8 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3624 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.208D+05 #integrals = 1.267D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19333 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1669999677 -5.61D+02 1.75D-03 2.62D-03 210.4 - 1.74D-03 2.54D-03 - d= 0,ls=0.0,diis 2 -390.1696802402 -2.68D-03 4.55D-04 1.16D-03 211.7 - 4.39D-04 1.11D-03 - d= 0,ls=0.0,diis 3 -390.1700882443 -4.08D-04 1.39D-04 2.44D-04 213.1 - 1.35D-04 2.40D-04 - d= 0,ls=0.0,diis 4 -390.1701649198 -7.67D-05 4.76D-05 4.92D-05 214.4 - 4.71D-05 4.88D-05 - d= 0,ls=0.0,diis 5 -390.1701832244 -1.83D-05 1.29D-05 1.75D-06 215.8 - 1.17D-05 1.51D-06 - d= 0,ls=0.0,diis 6 -390.1701840671 -8.43D-07 2.12D-06 1.55D-08 217.2 - 2.04D-06 1.58D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2094293727 -3.92D-02 1.53D-03 2.32D-03 219.1 - 1.52D-03 2.27D-03 - d= 0,ls=0.0,diis 2 -390.2124468103 -3.02D-03 3.70D-04 8.28D-04 221.1 - 3.53D-04 8.03D-04 - d= 0,ls=0.0,diis 3 -390.2126527276 -2.06D-04 1.43D-04 3.54D-04 223.0 - 1.39D-04 3.48D-04 - d= 0,ls=0.0,diis 4 -390.2127730829 -1.20D-04 4.28D-05 3.55D-05 225.0 - 4.26D-05 3.48D-05 - d= 0,ls=0.0,diis 5 -390.2127877261 -1.46D-05 8.96D-06 9.22D-07 226.9 - 8.00D-06 7.85D-07 - d= 0,ls=0.0,diis 6 -390.2127881582 -4.32D-07 1.65D-06 1.84D-08 228.9 - 1.55D-06 1.66D-08 - - - Total DFT energy = -390.212788158177 - One electron energy = -881.693496815969 - Coulomb energy = 363.351853142710 - Exchange-Corr. energy = -43.344136926083 - Nuclear repulsion energy = 171.149371765896 - - Numeric. integr. density = 40.999998923179 - - Total iterative time = 22.1s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1701840671 - sol phase energy = -390.2127881582 - (electrostatic) solvation energy = 0.0426040910 ( 26.73 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.177369D+00 Symmetry=a1 - MO Center= 2.6D-17, -1.2D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026616 1 Na s 1 -0.246109 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111676D+00 Symmetry=a1 - MO Center= -1.6D-15, -1.7D-16, -1.8D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.975419 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110134D+00 Symmetry=b1 - MO Center= 1.4D-15, 8.6D-18, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995924 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109093D+00 Symmetry=b2 - MO Center= -7.9D-17, 1.5D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994172 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023388D+00 Symmetry=a1 - MO Center= 9.9D-17, 9.6D-15, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.278345 2 O s 34 0.278345 3 O s - 24 0.272749 2 O s 38 0.272749 3 O s - 48 0.254085 4 C s 5 -0.197404 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.341997D-01 Symmetry=b2 - MO Center= 2.4D-16, -1.0D-14, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.338324 2 O s 38 -0.338324 3 O s - 20 0.331281 2 O s 34 -0.331281 3 O s - 50 -0.254609 4 C py 19 -0.151839 2 O s - 33 0.151839 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.134330D-01 Symmetry=a1 - MO Center= 3.6D-16, -4.2D-16, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.376024 5 C s 66 0.372285 5 C s - 51 0.214714 4 C pz 61 -0.191284 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.093654D-01 Symmetry=a1 - MO Center= 6.7D-17, -1.1D-15, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.306523 5 C pz 48 -0.271280 4 C s - 52 -0.245442 4 C s 24 0.223705 2 O s - 38 0.223705 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.433338D-01 Symmetry=b2 - MO Center= -5.8D-16, -1.9D-14, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.370820 5 C py 50 0.221328 4 C py - 75 -0.178226 6 H s 77 0.178226 7 H s - 23 -0.170084 2 O pz 37 0.170084 3 O pz - 68 0.170022 5 C py 24 0.166112 2 O s - 38 -0.166112 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.343278D-01 Symmetry=a1 - MO Center= -2.2D-16, 2.9D-14, 5.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.344036 4 C pz 22 -0.300616 2 O py - 36 0.300616 3 O py 65 -0.239858 5 C pz - 24 0.201946 2 O s 38 0.201946 3 O s - 26 -0.174714 2 O py 40 0.174714 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.061645D-01 Symmetry=b1 - MO Center= -3.1D-16, 1.1D-14, 4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365309 4 C px 21 0.303832 2 O px - 35 0.303832 3 O px 25 0.187794 2 O px - 39 0.187794 3 O px 53 0.187507 4 C px - 63 0.170495 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.866952D-01 Symmetry=b2 - MO Center= -1.1D-15, -4.1D-15, 8.5D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.293675 4 C py 64 -0.278008 5 C py - 22 -0.253610 2 O py 36 -0.253610 3 O py - 23 -0.188317 2 O pz 37 0.188317 3 O pz - 75 0.158945 6 H s 77 -0.158945 7 H s - 26 -0.151800 2 O py 40 -0.151800 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.646926D-01 Symmetry=a1 - MO Center= -1.4D-16, 1.7D-14, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.404586 2 O pz 37 0.404586 3 O pz - 27 0.282248 2 O pz 41 0.282248 3 O pz - 65 0.241366 5 C pz 66 -0.234744 5 C s - 6 -0.185978 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.639148D-01 Symmetry=a2 - MO Center= 1.3D-15, -1.0D-14, -1.4D-03, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456321 2 O px 35 -0.456321 3 O px - 25 0.356348 2 O px 39 -0.356348 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.438889D-01 Symmetry=b2 - MO Center= -1.0D-16, -2.1D-14, 8.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.337181 2 O pz 37 0.337181 3 O pz - 22 0.318999 2 O py 36 0.318999 3 O py - 26 0.258592 2 O py 40 0.258592 3 O py - 27 -0.228621 2 O pz 41 0.228621 3 O pz - - Vector 21 Occ=1.000000D+00 E=-2.293213D-01 Symmetry=b1 - MO Center= -1.5D-16, -2.1D-15, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.549623 5 C px 67 0.468055 5 C px - 21 -0.208057 2 O px 35 -0.208057 3 O px - 25 -0.155885 2 O px 39 -0.155885 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.039218D-03 Symmetry=a1 - MO Center= 2.4D-16, -7.6D-17, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.147810 1 Na s 2 -0.196890 1 Na s - 66 -0.193986 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.011050D-02 Symmetry=b1 - MO Center= -4.8D-15, 6.1D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.021230 1 Na px 49 -0.156739 4 C px - 53 -0.156827 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.129985D-02 Symmetry=b2 - MO Center= -1.1D-16, 6.8D-15, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.092182 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.662540D-02 Symmetry=a1 - MO Center= 3.0D-15, -9.3D-15, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227752 1 Na pz 10 0.474104 1 Na s - 6 -0.368075 1 Na s 9 -0.245958 1 Na pz - 66 -0.242759 5 C s 24 -0.176413 2 O s - 38 -0.176413 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.243033D-02 Symmetry=b1 - MO Center= -4.5D-17, 6.6D-16, 5.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.634398 4 C px 49 0.574785 4 C px - 67 -0.359377 5 C px 25 -0.338845 2 O px - 39 -0.338845 3 O px 21 -0.297907 2 O px - 35 -0.297907 3 O px 11 0.256292 1 Na px - 63 -0.233067 5 C px 7 -0.153327 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.351910D-01 Symmetry=a1 - MO Center= -1.6D-15, 7.2D-15, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.954798 1 Na s 10 -1.689332 1 Na s - 9 -0.473682 1 Na pz 13 0.385854 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.546027D-01 Symmetry=a1 - MO Center= 2.7D-16, -7.3D-15, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.795332 5 C s 76 -1.404216 6 H s - 78 -1.404216 7 H s 69 0.697796 5 C pz - 10 0.354127 1 Na s 13 0.249917 1 Na pz - 65 0.247703 5 C pz 6 -0.179623 1 Na s - 62 0.174521 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.710018D-01 Symmetry=b2 - MO Center= 1.7D-17, 8.0D-15, 9.2D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.264793 6 H s 78 -1.264793 7 H s - 68 1.158092 5 C py 8 0.869279 1 Na py - 12 -0.482898 1 Na py 64 0.329336 5 C py - 54 -0.166792 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.787722D-01 Symmetry=b1 - MO Center= 2.8D-15, 5.4D-17, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.385178 1 Na px 11 -0.860948 1 Na px - 3 -0.223016 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.040953D-01 Symmetry=b2 - MO Center= -4.0D-16, 4.1D-16, -4.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.170296 1 Na py 76 -1.039201 6 H s - 78 1.039201 7 H s 68 -0.918767 5 C py - 12 -0.695674 1 Na py 64 -0.276581 5 C py - 4 -0.173231 1 Na py 24 0.169331 2 O s - 38 -0.169331 3 O s 54 0.157373 4 C py - - Vector 32 Occ=0.000000D+00 E= 2.355999D-01 Symmetry=a1 - MO Center= 1.4D-17, -5.8D-15, -8.2D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.516818 1 Na pz 52 1.334914 4 C s - 66 -1.313774 5 C s 6 1.003806 1 Na s - 69 0.951478 5 C pz 55 0.942695 4 C pz - 13 -0.736841 1 Na pz 10 -0.567235 1 Na s - 24 -0.371995 2 O s 38 -0.371995 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.839339D-01 Symmetry=a1 - MO Center= -1.2D-16, 2.2D-16, 8.9D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.876879 4 C s 69 1.905324 5 C pz - 66 -1.503329 5 C s 55 1.134020 4 C pz - 9 -0.715329 1 Na pz 6 -0.460737 1 Na s - 76 -0.363822 6 H s 78 -0.363822 7 H s - 27 -0.357295 2 O pz 41 -0.357295 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.705019D-01 Symmetry=a1 - MO Center= -3.4D-16, -9.7D-14, -3.2D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.909123 4 C pz 52 -1.409263 4 C s - 66 -1.021317 5 C s 24 0.998384 2 O s - 38 0.998384 3 O s 69 0.990738 5 C pz - 26 0.759476 2 O py 40 -0.759476 3 O py - 51 0.436009 4 C pz 9 0.339668 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.872854D-01 Symmetry=b2 - MO Center= 2.0D-17, 1.1D-13, 6.4D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.626035 4 C py 24 1.580377 2 O s - 38 -1.580377 3 O s 68 -1.008750 5 C py - 76 -0.782152 6 H s 78 0.782152 7 H s - 26 0.506713 2 O py 40 0.506713 3 O py - 27 0.465425 2 O pz 41 -0.465425 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.153899D-01 Symmetry=a2 - MO Center= 6.6D-16, 1.2D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999162 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.208400D-01 Symmetry=b1 - MO Center= 2.7D-15, 3.8D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.969841 1 Na d 1 53 -0.235911 4 C px - 49 0.227718 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.237514D-01 Symmetry=a1 - MO Center= -2.2D-15, -3.5D-15, -1.6D+00, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.929819 1 Na d 2 55 0.730711 4 C pz - 69 0.685334 5 C pz 66 -0.556374 5 C s - 24 0.317549 2 O s 38 0.317549 3 O s - 16 0.263499 1 Na d 0 51 0.240867 4 C pz - 26 0.225714 2 O py 40 -0.225714 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.414499D-01 Symmetry=b1 - MO Center= 3.2D-16, 9.3D-17, 1.8D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.013046 5 C px 63 0.980481 5 C px - 49 0.363812 4 C px 53 -0.250650 4 C px - 11 0.152445 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.177366D+00 Symmetry=a1 - MO Center= -2.5D-17, -2.2D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026617 1 Na s 1 -0.246109 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111569D+00 Symmetry=a1 - MO Center= 8.6D-16, 1.1D-15, -1.9D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.976766 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110095D+00 Symmetry=b1 - MO Center= -8.0D-16, 5.0D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995922 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109092D+00 Symmetry=b2 - MO Center= 1.6D-18, -3.0D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994240 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.019791D+00 Symmetry=a1 - MO Center= -5.5D-18, 1.1D-14, 1.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.276877 2 O s 34 0.276877 3 O s - 24 0.272212 2 O s 38 0.272212 3 O s - 48 0.257243 4 C s 5 -0.190784 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.294836D-01 Symmetry=b2 - MO Center= -8.0D-16, -1.2D-14, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.336883 2 O s 38 -0.336883 3 O s - 20 0.329477 2 O s 34 -0.329477 3 O s - 50 -0.257450 4 C py 19 -0.151378 2 O s - 33 0.151378 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.810113D-01 Symmetry=a1 - MO Center= -2.8D-17, 4.4D-16, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355301 5 C s 66 0.307944 5 C s - 51 0.230578 4 C pz 61 -0.181773 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.012277D-01 Symmetry=a1 - MO Center= -3.1D-17, 4.7D-15, 1.2D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.285491 5 C pz 48 0.271404 4 C s - 52 0.235804 4 C s 24 -0.229266 2 O s - 38 -0.229266 3 O s 22 0.150292 2 O py - 36 -0.150292 3 O py - - Vector 14 Occ=1.000000D+00 E=-4.366864D-01 Symmetry=b2 - MO Center= 4.3D-16, 5.1D-14, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.343588 5 C py 50 0.237459 4 C py - 23 -0.181172 2 O pz 37 0.181172 3 O pz - 24 0.178730 2 O s 38 -0.178730 3 O s - 75 -0.176454 6 H s 77 0.176454 7 H s - - Vector 15 Occ=1.000000D+00 E=-4.303302D-01 Symmetry=a1 - MO Center= 7.8D-16, -4.9D-14, 6.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.350440 4 C pz 22 -0.294267 2 O py - 36 0.294267 3 O py 65 -0.241502 5 C pz - 24 0.195979 2 O s 38 0.195979 3 O s - 26 -0.172079 2 O py 40 0.172079 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.920103D-01 Symmetry=b1 - MO Center= -8.8D-16, 2.0D-15, 2.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.381963 4 C px 21 0.310509 2 O px - 35 0.310509 3 O px 53 0.206077 4 C px - 25 0.194789 2 O px 39 0.194789 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.827374D-01 Symmetry=b2 - MO Center= -4.8D-16, -4.3D-15, 9.8D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 -0.288054 5 C py 50 0.281311 4 C py - 22 -0.245671 2 O py 36 -0.245671 3 O py - 23 -0.176806 2 O pz 37 0.176806 3 O pz - 75 0.175097 6 H s 77 -0.175097 7 H s - 76 0.172196 6 H s 78 -0.172196 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.591835D-01 Symmetry=a1 - MO Center= -9.2D-17, 2.3D-14, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.404080 2 O pz 37 0.404080 3 O pz - 27 0.282059 2 O pz 41 0.282059 3 O pz - 65 0.237570 5 C pz 66 -0.223986 5 C s - 6 -0.191073 1 Na s 51 -0.150028 4 C pz - - Vector 19 Occ=1.000000D+00 E=-2.481587D-01 Symmetry=a2 - MO Center= 7.0D-16, -2.9D-15, -9.8D-04, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451339 2 O px 35 -0.451339 3 O px - 25 0.361353 2 O px 39 -0.361353 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.416625D-01 Symmetry=b2 - MO Center= -3.5D-17, -2.6D-14, 9.0D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.336252 2 O pz 37 0.336252 3 O pz - 22 0.318510 2 O py 36 0.318510 3 O py - 26 0.258882 2 O py 40 0.258882 3 O py - 27 -0.228712 2 O pz 41 0.228712 3 O pz - - Vector 21 Occ=0.000000D+00 E=-8.825193D-02 Symmetry=b1 - MO Center= -3.0D-16, -8.4D-16, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.485832 5 C px 63 0.450398 5 C px - 21 -0.216646 2 O px 35 -0.216646 3 O px - 25 -0.185324 2 O px 39 -0.185324 3 O px - 49 0.166286 4 C px - - Vector 22 Occ=0.000000D+00 E=-1.713913D-03 Symmetry=a1 - MO Center= 3.6D-17, -7.1D-18, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.147387 1 Na s 2 -0.196512 1 Na s - 66 -0.183328 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.046744D-02 Symmetry=b1 - MO Center= 8.5D-15, 6.9D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.031419 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.137239D-02 Symmetry=b2 - MO Center= 1.0D-16, 4.3D-15, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.092265 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.735035D-02 Symmetry=a1 - MO Center= -9.3D-15, -5.7D-15, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.232012 1 Na pz 10 0.488548 1 Na s - 6 -0.370529 1 Na s 9 -0.246191 1 Na pz - 66 -0.240517 5 C s 24 -0.179365 2 O s - 38 -0.179365 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.059354D-01 Symmetry=b1 - MO Center= 7.2D-16, 1.1D-15, 7.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.623145 4 C px 49 0.558221 4 C px - 67 -0.489507 5 C px 25 -0.325992 2 O px - 39 -0.325992 3 O px 21 -0.275487 2 O px - 35 -0.275487 3 O px 63 -0.272038 5 C px - 11 0.217631 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.352627D-01 Symmetry=a1 - MO Center= -7.5D-17, 1.5D-15, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.953446 1 Na s 10 -1.691852 1 Na s - 9 -0.480108 1 Na pz 13 0.384396 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.658017D-01 Symmetry=a1 - MO Center= -2.4D-17, -1.6D-16, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.695901 5 C s 76 -1.424971 6 H s - 78 -1.424971 7 H s 69 0.824210 5 C pz - 10 0.293222 1 Na s 65 0.262552 5 C pz - 13 0.205511 1 Na pz 9 0.186140 1 Na pz - 62 0.173719 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.737679D-01 Symmetry=b2 - MO Center= -2.4D-16, 2.9D-15, 5.8D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.190724 6 H s 78 -1.190724 7 H s - 68 1.100264 5 C py 8 0.953633 1 Na py - 12 -0.533954 1 Na py 64 0.308398 5 C py - 54 -0.157351 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.795282D-01 Symmetry=b1 - MO Center= 3.9D-16, -4.2D-16, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.386098 1 Na px 11 -0.861390 1 Na px - 3 -0.222987 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.062739D-01 Symmetry=b2 - MO Center= -9.6D-16, 1.1D-17, -1.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.134792 6 H s 78 1.134792 7 H s - 8 1.102635 1 Na py 68 -1.012700 5 C py - 12 -0.657028 1 Na py 64 -0.299499 5 C py - 54 0.168999 4 C py 4 -0.162742 1 Na py - 24 0.162540 2 O s 38 -0.162540 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.402012D-01 Symmetry=a1 - MO Center= -7.3D-16, -7.3D-15, -1.0D+00, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.560936 1 Na pz 66 -1.267796 5 C s - 52 1.091614 4 C s 6 1.053851 1 Na s - 55 0.808296 4 C pz 13 -0.779084 1 Na pz - 69 0.724945 5 C pz 10 -0.610730 1 Na s - 24 -0.363722 2 O s 38 -0.363722 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.905716D-01 Symmetry=a1 - MO Center= 6.7D-17, 1.9D-15, 1.1D+00, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.068494 4 C s 69 1.963149 5 C pz - 66 -1.689616 5 C s 55 1.178744 4 C pz - 9 -0.584621 1 Na pz 6 -0.359905 1 Na s - 27 -0.355936 2 O pz 41 -0.355936 3 O pz - 76 -0.289891 6 H s 78 -0.289891 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.713958D-01 Symmetry=a1 - MO Center= 1.4D-16, -1.0D-16, -1.1D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.948132 4 C pz 52 -1.320980 4 C s - 66 -1.080154 5 C s 69 1.038573 5 C pz - 24 0.988067 2 O s 38 0.988067 3 O s - 26 0.753286 2 O py 40 -0.753286 3 O py - 51 0.438018 4 C pz 9 0.340167 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.883545D-01 Symmetry=b2 - MO Center= 7.8D-18, -1.2D-14, 6.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.637160 4 C py 24 1.587006 2 O s - 38 -1.587006 3 O s 68 -1.034716 5 C py - 76 -0.799539 6 H s 78 0.799539 7 H s - 26 0.507657 2 O py 40 0.507657 3 O py - 27 0.465468 2 O pz 41 -0.465468 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.157029D-01 Symmetry=a2 - MO Center= 1.3D-15, 1.1D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999760 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.217431D-01 Symmetry=b1 - MO Center= -3.9D-15, 3.9D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.969377 1 Na d 1 53 -0.241672 4 C px - 49 0.231207 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.240709D-01 Symmetry=a1 - MO Center= 4.4D-15, -1.1D-14, -1.6D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.928908 1 Na d 2 55 0.757550 4 C pz - 69 0.697686 5 C pz 66 -0.579532 5 C s - 24 0.326452 2 O s 38 0.326452 3 O s - 16 0.261499 1 Na d 0 51 0.247799 4 C pz - 26 0.232220 2 O py 40 -0.232220 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.523854D-01 Symmetry=b2 - MO Center= -2.5D-16, -1.4D-14, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.220924 1 Na d -1 54 -0.970240 4 C py - 8 0.504462 1 Na py 27 -0.441769 2 O pz - 41 0.441769 3 O pz 23 -0.246273 2 O pz - 37 0.246273 3 O pz 76 0.228992 6 H s - 78 -0.228992 7 H s 68 0.200203 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 0.999 1.000 1.000 1.000 1.000 0.964 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.970 0.969 1.000 0.967 0.998 1.000 0.979 0.971 1.000 0.987 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.993 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.993 1.000 1.000 0.997 1.000 0.999 1.000 0.988 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7545 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.17716816 - - moments of inertia (a.u.) - ------------------ - 697.545589694784 0.000000000000 0.000000000000 - 0.000000000000 545.122670383790 0.000000000000 - 0.000000000000 0.000000000000 152.422919310994 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.325096 -2.562467 0.738095 -0.500724 - - 2 2 0 0 -20.408765 -11.229924 -9.178841 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 -26.394131 -53.465656 -52.288648 79.360173 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.544641 -155.119151 -141.706841 291.281351 - - - Parallel integral file used 29 records with 0 large values - - Line search: - step= 0.90 grad=-2.3D-04 hess= 3.9D-05 energy= -390.212788 mode=downhill - new step= 2.94 predicted energy= -390.212950 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.92856450 - 2 o 8.0000 0.00000000 -1.12403838 -0.01282506 - 3 o 8.0000 0.00000000 1.12403838 -0.01282506 - 4 c 6.0000 0.00000000 0.00000000 0.59205222 - 5 c 6.0000 0.00000000 0.00000000 2.05663905 - 6 h 1.0000 0.00000000 -0.93798915 2.60298291 - 7 h 1.0000 0.00000000 0.93798915 2.60298291 - - Atomic Mass - ----------- - - na 22.989800 - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 171.2732366424 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.6071631761 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 4 5 6 - - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.64445845 1.755 - 2 0.00000000 -2.12412453 -0.02423584 1.720 - 3 0.00000000 2.12412453 -0.02423584 1.720 - 4 0.00000000 0.00000000 1.11881646 2.000 - 5 0.00000000 0.00000000 3.88648426 2.000 - 6 0.00000000 -1.77254247 4.91892445 1.300 - 7 0.00000000 1.77254247 4.91892445 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 229.1 - Time prior to 1st pass: 229.1 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3624 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.207D+05 #integrals = 1.267D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19333 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1669160571 -5.61D+02 1.75D-03 2.59D-03 232.5 - 1.74D-03 2.52D-03 - d= 0,ls=0.0,diis 2 -390.1695853977 -2.67D-03 4.48D-04 1.11D-03 233.8 - 4.33D-04 1.07D-03 - d= 0,ls=0.0,diis 3 -390.1699678276 -3.82D-04 1.40D-04 2.49D-04 235.0 - 1.35D-04 2.44D-04 - d= 0,ls=0.0,diis 4 -390.1700464188 -7.86D-05 4.70D-05 4.77D-05 236.3 - 4.66D-05 4.74D-05 - d= 0,ls=0.0,diis 5 -390.1700641168 -1.77D-05 1.29D-05 1.77D-06 237.6 - 1.18D-05 1.52D-06 - d= 0,ls=0.0,diis 6 -390.1700649691 -8.52D-07 2.10D-06 1.59D-08 238.9 - 2.05D-06 1.70D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2096485564 -3.96D-02 1.53D-03 2.30D-03 240.8 - 1.52D-03 2.25D-03 - d= 0,ls=0.0,diis 2 -390.2126510100 -3.00D-03 3.69D-04 8.22D-04 242.6 - 3.53D-04 7.97D-04 - d= 0,ls=0.0,diis 3 -390.2128557521 -2.05D-04 1.42D-04 3.51D-04 244.4 - 1.38D-04 3.44D-04 - d= 0,ls=0.0,diis 4 -390.2129753324 -1.20D-04 4.22D-05 3.42D-05 246.3 - 4.20D-05 3.36D-05 - d= 0,ls=0.0,diis 5 -390.2129894520 -1.41D-05 8.81D-06 8.99D-07 248.1 - 7.88D-06 7.68D-07 - d= 0,ls=0.0,diis 6 -390.2129898864 -4.34D-07 1.64D-06 1.85D-08 250.0 - 1.53D-06 1.67D-08 - - - Total DFT energy = -390.212989886443 - One electron energy = -881.972248183514 - Coulomb energy = 363.497319650526 - Exchange-Corr. energy = -43.351471273393 - Nuclear repulsion energy = 171.273236642431 - - Numeric. integr. density = 40.999999428181 - - Total iterative time = 20.9s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1700649691 - sol phase energy = -390.2129898864 - (electrostatic) solvation energy = 0.0429249174 ( 26.94 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.177384D+00 Symmetry=a1 - MO Center= -1.5D-17, 1.1D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026633 1 Na s 1 -0.246110 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111609D+00 Symmetry=a1 - MO Center= 7.1D-16, -1.9D-16, -1.9D+00, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.975204 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110157D+00 Symmetry=b1 - MO Center= -6.1D-16, -1.0D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995928 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109140D+00 Symmetry=b2 - MO Center= -6.8D-18, 2.8D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994228 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.025140D+00 Symmetry=a1 - MO Center= 5.1D-18, 4.6D-15, 1.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.277972 2 O s 34 0.277972 3 O s - 24 0.271958 2 O s 38 0.271958 3 O s - 48 0.254445 4 C s 5 -0.198519 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.341259D-01 Symmetry=b2 - MO Center= -1.2D-16, -4.6D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.337350 2 O s 38 -0.337350 3 O s - 20 0.331226 2 O s 34 -0.331226 3 O s - 50 -0.255916 4 C py 19 -0.151857 2 O s - 33 0.151857 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.142802D-01 Symmetry=a1 - MO Center= -2.5D-16, -1.5D-16, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.376009 5 C s 66 0.372233 5 C s - 51 0.215825 4 C pz 61 -0.191337 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.093777D-01 Symmetry=a1 - MO Center= -1.4D-16, 2.0D-15, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.309020 5 C pz 48 -0.270044 4 C s - 52 -0.242729 4 C s 24 0.221679 2 O s - 38 0.221679 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.436221D-01 Symmetry=b2 - MO Center= -5.1D-32, -3.8D-16, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.371320 5 C py 50 0.220943 4 C py - 75 -0.178388 6 H s 77 0.178388 7 H s - 23 -0.170509 2 O pz 37 0.170509 3 O pz - 68 0.170092 5 C py 24 0.166594 2 O s - 38 -0.166594 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.347243D-01 Symmetry=a1 - MO Center= -9.4D-19, 8.4D-16, 5.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.342657 4 C pz 22 -0.302597 2 O py - 36 0.302597 3 O py 65 -0.237286 5 C pz - 24 0.204454 2 O s 38 0.204454 3 O s - 26 -0.175687 2 O py 40 0.175687 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.069873D-01 Symmetry=b1 - MO Center= 1.5D-16, 5.4D-15, 4.0D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365726 4 C px 21 0.303712 2 O px - 35 0.303712 3 O px 25 0.187454 2 O px - 39 0.187454 3 O px 53 0.186974 4 C px - 63 0.170440 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.867062D-01 Symmetry=b2 - MO Center= 4.6D-16, -2.2D-15, 8.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.293654 4 C py 64 -0.278021 5 C py - 22 -0.251537 2 O py 36 -0.251537 3 O py - 23 -0.191289 2 O pz 37 0.191289 3 O pz - 75 0.158973 6 H s 77 -0.158973 7 H s - 26 -0.150241 2 O py 40 -0.150241 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.653376D-01 Symmetry=a1 - MO Center= -3.7D-17, 1.7D-14, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403820 2 O pz 37 0.403820 3 O pz - 27 0.281668 2 O pz 41 0.281668 3 O pz - 65 0.241097 5 C pz 66 -0.233507 5 C s - 6 -0.185939 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.632960D-01 Symmetry=a2 - MO Center= -2.5D-16, 3.8D-15, -2.1D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456456 2 O px 35 -0.456456 3 O px - 25 0.356600 2 O px 39 -0.356600 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.424885D-01 Symmetry=b2 - MO Center= -2.2D-16, -1.8D-14, 8.5D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.334475 2 O pz 37 0.334475 3 O pz - 22 0.322788 2 O py 36 0.322788 3 O py - 26 0.261284 2 O py 40 0.261284 3 O py - 27 -0.226706 2 O pz 41 0.226706 3 O pz - 54 0.150997 4 C py - - Vector 21 Occ=1.000000D+00 E=-2.295537D-01 Symmetry=b1 - MO Center= 2.5D-17, -1.1D-14, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.549847 5 C px 67 0.468184 5 C px - 21 -0.207647 2 O px 35 -0.207647 3 O px - 25 -0.155640 2 O px 39 -0.155640 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.043429D-03 Symmetry=a1 - MO Center= 1.3D-15, 7.9D-15, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.146735 1 Na s 2 -0.196964 1 Na s - 66 -0.193240 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.010009D-02 Symmetry=b1 - MO Center= -6.7D-15, 6.0D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.021356 1 Na px 49 -0.154632 4 C px - 53 -0.154793 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.123476D-02 Symmetry=b2 - MO Center= -2.2D-16, -6.9D-15, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.091387 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.672508D-02 Symmetry=a1 - MO Center= 4.4D-15, -3.5D-17, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227902 1 Na pz 10 0.475106 1 Na s - 6 -0.367115 1 Na s 9 -0.245083 1 Na pz - 66 -0.242961 5 C s 24 -0.175214 2 O s - 38 -0.175214 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.425633D-02 Symmetry=b1 - MO Center= -1.6D-15, 1.3D-15, 5.3D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.637640 4 C px 49 0.575336 4 C px - 67 -0.360990 5 C px 25 -0.340004 2 O px - 39 -0.340004 3 O px 21 -0.297237 2 O px - 35 -0.297237 3 O px 11 0.258391 1 Na px - 63 -0.233251 5 C px 7 -0.161492 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.351082D-01 Symmetry=a1 - MO Center= 3.4D-15, 3.0D-15, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.957649 1 Na s 10 -1.691149 1 Na s - 9 -0.469464 1 Na pz 13 0.384292 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.548385D-01 Symmetry=a1 - MO Center= 3.5D-16, -4.1D-14, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.801316 5 C s 76 -1.407110 6 H s - 78 -1.407110 7 H s 69 0.699017 5 C pz - 10 0.353814 1 Na s 13 0.250059 1 Na pz - 65 0.247663 5 C pz 6 -0.181338 1 Na s - 62 0.174515 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.709166D-01 Symmetry=b2 - MO Center= -6.9D-17, 2.4D-14, 9.0D-01, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.260889 6 H s 78 -1.260889 7 H s - 68 1.154063 5 C py 8 0.874736 1 Na py - 12 -0.487129 1 Na py 64 0.327559 5 C py - 54 -0.165616 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.788965D-01 Symmetry=b1 - MO Center= -2.0D-15, 1.1D-15, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.383961 1 Na px 11 -0.860266 1 Na px - 3 -0.222832 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.039156D-01 Symmetry=b2 - MO Center= -6.3D-18, 1.1D-14, -4.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.164878 1 Na py 76 -1.047235 6 H s - 78 1.047235 7 H s 68 -0.926223 5 C py - 12 -0.693350 1 Na py 64 -0.277827 5 C py - 4 -0.172604 1 Na py 24 0.168889 2 O s - 38 -0.168889 3 O s 54 0.159120 4 C py - - Vector 32 Occ=0.000000D+00 E= 2.358157D-01 Symmetry=a1 - MO Center= 1.1D-15, -1.2D-15, -8.6D-01, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.519848 1 Na pz 52 1.314048 4 C s - 66 -1.304661 5 C s 6 0.996077 1 Na s - 69 0.940653 5 C pz 55 0.934528 4 C pz - 13 -0.736916 1 Na pz 10 -0.560406 1 Na s - 24 -0.365564 2 O s 38 -0.365564 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.851748D-01 Symmetry=a1 - MO Center= -5.6D-16, 1.3D-15, 9.3D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.908628 4 C s 69 1.934818 5 C pz - 66 -1.537021 5 C s 55 1.159790 4 C pz - 9 -0.697079 1 Na pz 6 -0.450615 1 Na s - 76 -0.365504 6 H s 78 -0.365504 7 H s - 27 -0.359776 2 O pz 41 -0.359776 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.752874D-01 Symmetry=a1 - MO Center= 2.0D-16, -6.2D-14, -6.2D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.932743 4 C pz 52 -1.472764 4 C s - 24 1.032516 2 O s 38 1.032516 3 O s - 66 -1.022675 5 C s 69 0.981932 5 C pz - 26 0.769193 2 O py 40 -0.769193 3 O py - 51 0.420337 4 C pz 9 0.330535 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.866792D-01 Symmetry=b2 - MO Center= 1.1D-16, 7.8D-14, 6.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.622911 4 C py 24 1.578839 2 O s - 38 -1.578839 3 O s 68 -1.011832 5 C py - 76 -0.784369 6 H s 78 0.784369 7 H s - 26 0.497784 2 O py 40 0.497784 3 O py - 27 0.469734 2 O pz 41 -0.469734 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.152484D-01 Symmetry=a2 - MO Center= 2.7D-16, -2.8D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999020 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.207575D-01 Symmetry=b1 - MO Center= -2.9D-15, 3.7D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.969230 1 Na d 1 53 -0.242288 4 C px - 49 0.225556 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.234964D-01 Symmetry=a1 - MO Center= 3.0D-15, -1.2D-14, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.924618 1 Na d 2 55 0.780606 4 C pz - 69 0.711011 5 C pz 66 -0.581338 5 C s - 24 0.348597 2 O s 38 0.348597 3 O s - 16 0.257048 1 Na d 0 51 0.250782 4 C pz - 26 0.246818 2 O py 40 -0.246818 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.412061D-01 Symmetry=b1 - MO Center= 1.0D-16, 5.2D-17, 1.8D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.011932 5 C px 63 0.979681 5 C px - 49 0.364685 4 C px 53 -0.252441 4 C px - 11 0.152176 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.177381D+00 Symmetry=a1 - MO Center= 9.1D-19, -6.1D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026634 1 Na s 1 -0.246110 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111500D+00 Symmetry=a1 - MO Center= -5.2D-16, 9.7D-16, -1.9D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.976594 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110119D+00 Symmetry=b1 - MO Center= 3.6D-16, 1.0D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995926 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109139D+00 Symmetry=b2 - MO Center= -1.8D-17, -6.3D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994293 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.021565D+00 Symmetry=a1 - MO Center= -9.3D-19, 2.6D-15, 1.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.276534 2 O s 34 0.276534 3 O s - 24 0.271436 2 O s 38 0.271436 3 O s - 48 0.257577 4 C s 5 -0.191717 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.294365D-01 Symmetry=b2 - MO Center= -4.3D-16, -2.8D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.335909 2 O s 38 -0.335909 3 O s - 20 0.329432 2 O s 34 -0.329432 3 O s - 50 -0.258746 4 C py 19 -0.151398 2 O s - 33 0.151398 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.818543D-01 Symmetry=a1 - MO Center= 8.2D-19, -1.5D-15, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355322 5 C s 66 0.307870 5 C s - 51 0.231737 4 C pz 61 -0.181851 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.011807D-01 Symmetry=a1 - MO Center= -4.3D-17, 5.4D-15, 1.2D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.287993 5 C pz 48 0.270309 4 C s - 52 0.233030 4 C s 24 -0.227458 2 O s - 38 -0.227458 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.369590D-01 Symmetry=b2 - MO Center= 1.9D-16, 3.3D-14, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.344129 5 C py 50 0.237038 4 C py - 23 -0.181705 2 O pz 37 0.181705 3 O pz - 24 0.179260 2 O s 38 -0.179260 3 O s - 75 -0.176649 6 H s 77 0.176649 7 H s - - Vector 15 Occ=1.000000D+00 E=-4.307568D-01 Symmetry=a1 - MO Center= -6.7D-17, -3.1D-14, 5.9D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.349119 4 C pz 22 -0.296405 2 O py - 36 0.296405 3 O py 65 -0.239144 5 C pz - 24 0.198469 2 O s 38 0.198469 3 O s - 26 -0.173180 2 O py 40 0.173180 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.928346D-01 Symmetry=b1 - MO Center= 6.9D-17, 4.6D-18, 2.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.382239 4 C px 21 0.310455 2 O px - 35 0.310455 3 O px 53 0.205441 4 C px - 25 0.194459 2 O px 39 0.194459 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.827497D-01 Symmetry=b2 - MO Center= -4.0D-16, -2.4D-15, 9.8D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 -0.288075 5 C py 50 0.281319 4 C py - 22 -0.243706 2 O py 36 -0.243706 3 O py - 23 -0.179777 2 O pz 37 0.179777 3 O pz - 75 0.175118 6 H s 77 -0.175118 7 H s - 76 0.172136 6 H s 78 -0.172136 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.598483D-01 Symmetry=a1 - MO Center= -2.0D-17, 1.8D-14, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403334 2 O pz 37 0.403334 3 O pz - 27 0.281476 2 O pz 41 0.281476 3 O pz - 65 0.237348 5 C pz 66 -0.222861 5 C s - 6 -0.191028 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.476245D-01 Symmetry=a2 - MO Center= -1.2D-15, 1.4D-18, -1.7D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451510 2 O px 35 -0.451510 3 O px - 25 0.361578 2 O px 39 -0.361578 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.402726D-01 Symmetry=b2 - MO Center= 1.6D-15, -2.2D-14, 8.8D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.333570 2 O pz 37 0.333570 3 O pz - 22 0.322289 2 O py 36 0.322289 3 O py - 26 0.261573 2 O py 40 0.261573 3 O py - 27 -0.226804 2 O pz 41 0.226804 3 O pz - 54 0.150782 4 C py - - Vector 21 Occ=0.000000D+00 E=-8.835635D-02 Symmetry=b1 - MO Center= -2.3D-16, -1.3D-15, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.486603 5 C px 63 0.451051 5 C px - 21 -0.215789 2 O px 35 -0.215789 3 O px - 25 -0.184790 2 O px 39 -0.184790 3 O px - 49 0.164996 4 C px - - Vector 22 Occ=0.000000D+00 E=-1.721799D-03 Symmetry=a1 - MO Center= -1.1D-14, -2.0D-16, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.146323 1 Na s 2 -0.196586 1 Na s - 66 -0.182628 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.045325D-02 Symmetry=b1 - MO Center= 1.1D-14, 5.1D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.031197 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.130512D-02 Symmetry=b2 - MO Center= -4.9D-17, 4.7D-17, -2.0D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.091466 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.744533D-02 Symmetry=a1 - MO Center= 7.9D-16, 3.2D-17, -1.5D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.232145 1 Na pz 10 0.489423 1 Na s - 6 -0.369606 1 Na s 9 -0.245366 1 Na pz - 66 -0.240703 5 C s 24 -0.178138 2 O s - 38 -0.178138 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.077124D-01 Symmetry=b1 - MO Center= -4.7D-16, 8.8D-16, 7.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.626401 4 C px 49 0.558938 4 C px - 67 -0.490484 5 C px 25 -0.327096 2 O px - 39 -0.327096 3 O px 21 -0.274924 2 O px - 35 -0.274924 3 O px 63 -0.271483 5 C px - 11 0.223077 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.351806D-01 Symmetry=a1 - MO Center= -2.1D-16, -4.0D-17, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.956230 1 Na s 10 -1.693482 1 Na s - 9 -0.475864 1 Na pz 13 0.383006 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.660284D-01 Symmetry=a1 - MO Center= 2.7D-16, 3.3D-15, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.701765 5 C s 76 -1.427938 6 H s - 78 -1.427938 7 H s 69 0.825246 5 C pz - 10 0.294532 1 Na s 65 0.262357 5 C pz - 13 0.205693 1 Na pz 9 0.183317 1 Na pz - 62 0.173719 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.736496D-01 Symmetry=b2 - MO Center= -6.2D-16, -3.3D-15, 5.5D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.186153 6 H s 78 -1.186153 7 H s - 68 1.095568 5 C py 8 0.958712 1 Na py - 12 -0.538013 1 Na py 64 0.306519 5 C py - 54 -0.155992 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.796409D-01 Symmetry=b1 - MO Center= 4.2D-16, 2.0D-16, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.384660 1 Na px 11 -0.860331 1 Na px - 3 -0.222785 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.061112D-01 Symmetry=b2 - MO Center= 3.2D-17, 9.0D-16, -7.9D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.142575 6 H s 78 1.142575 7 H s - 8 1.096798 1 Na py 68 -1.019904 5 C py - 12 -0.654384 1 Na py 64 -0.300624 5 C py - 54 0.170610 4 C py 4 -0.162037 1 Na py - 24 0.162025 2 O s 38 -0.162025 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.403423D-01 Symmetry=a1 - MO Center= -1.3D-15, -1.0D-14, -1.0D+00, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.561743 1 Na pz 66 -1.259360 5 C s - 52 1.073298 4 C s 6 1.045031 1 Na s - 55 0.802028 4 C pz 13 -0.777801 1 Na pz - 69 0.716723 5 C pz 10 -0.603206 1 Na s - 24 -0.357111 2 O s 38 -0.357111 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.919062D-01 Symmetry=a1 - MO Center= 3.3D-16, 2.3D-15, 1.2D+00, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.095225 4 C s 69 1.992172 5 C pz - 66 -1.722328 5 C s 55 1.205250 4 C pz - 9 -0.568541 1 Na pz 27 -0.358494 2 O pz - 41 -0.358494 3 O pz 6 -0.351847 1 Na s - 76 -0.291867 6 H s 78 -0.291867 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.761154D-01 Symmetry=a1 - MO Center= 1.5D-17, -1.0D-16, -4.9D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.966700 4 C pz 52 -1.393837 4 C s - 66 -1.073257 5 C s 24 1.022871 2 O s - 38 1.022871 3 O s 69 1.022759 5 C pz - 26 0.763411 2 O py 40 -0.763411 3 O py - 51 0.421707 4 C pz 9 0.331120 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.877482D-01 Symmetry=b2 - MO Center= -4.7D-17, -7.8D-16, 6.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.634031 4 C py 24 1.585448 2 O s - 38 -1.585448 3 O s 68 -1.037861 5 C py - 76 -0.801810 6 H s 78 0.801810 7 H s - 26 0.498690 2 O py 40 0.498690 3 O py - 27 0.469773 2 O pz 41 -0.469773 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.155528D-01 Symmetry=a2 - MO Center= 6.5D-16, 1.0D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999607 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.216659D-01 Symmetry=b1 - MO Center= -1.7D-15, 3.5D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.968815 1 Na d 1 53 -0.248054 4 C px - 49 0.228729 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.238428D-01 Symmetry=a1 - MO Center= 2.1D-15, -5.2D-15, -1.5D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.923233 1 Na d 2 55 0.811578 4 C pz - 69 0.725808 5 C pz 66 -0.606942 5 C s - 24 0.359273 2 O s 38 0.359273 3 O s - 51 0.258173 4 C pz 16 0.254760 1 Na d 0 - 26 0.254528 2 O py 40 -0.254528 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.512255D-01 Symmetry=b2 - MO Center= -4.3D-17, -1.2D-14, -1.5D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.218797 1 Na d -1 54 -1.002109 4 C py - 8 0.496563 1 Na py 27 -0.443121 2 O pz - 41 0.443121 3 O pz 23 -0.244044 2 O pz - 37 0.244044 3 O pz 76 0.227274 6 H s - 78 -0.227274 7 H s 68 0.201862 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.964 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.977 0.976 1.000 0.966 0.998 1.000 0.987 0.974 1.000 0.984 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.993 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.992 1.000 1.000 0.997 1.000 0.998 1.000 0.989 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7545 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.18003807 - - moments of inertia (a.u.) - ------------------ - 698.462172389868 0.000000000000 0.000000000000 - 0.000000000000 547.794158469129 0.000000000000 - 0.000000000000 0.000000000000 150.668013920739 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.327547 -2.512052 0.791668 -0.607163 - - 2 2 0 0 -20.393128 -11.222401 -9.170726 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 -26.351530 -52.995625 -51.830199 78.474294 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.416527 -155.747802 -142.311671 292.642946 - - - Parallel integral file used 29 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = open shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 na 0.000000 0.000000 -3.644458 0.000000 0.000000 0.021773 - 2 o 0.000000 -2.124125 -0.024236 0.000000 0.007412 -0.009042 - 3 o 0.000000 2.124125 -0.024236 0.000000 -0.007412 -0.009042 - 4 c 0.000000 0.000000 1.118816 0.000000 0.000000 -0.002448 - 5 c 0.000000 0.000000 3.886484 0.000000 0.000000 -0.000881 - 6 h 0.000000 -1.772542 4.918924 0.000000 0.000450 -0.000180 - 7 h 0.000000 1.772542 4.918924 0.000000 -0.000450 -0.000180 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.56 | 9.32 | - ---------------------------------------- - | WALL | 0.56 | 9.32 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -390.21298989 -3.8D-04 0.00790 0.00231 0.00773 0.01909 263.6 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.22115 -0.00790 - 2 Stretch 1 3 2.22115 -0.00790 - 3 Stretch 1 4 2.52062 -0.00753 - 4 Stretch 2 4 1.27646 -0.00255 - 5 Stretch 3 4 1.27646 -0.00255 - 6 Stretch 4 5 1.46459 -0.00124 - 7 Stretch 5 6 1.08550 -0.00048 - 8 Stretch 5 7 1.08550 -0.00048 - 9 Bend 1 2 4 87.88417 0.00044 - 10 Bend 1 3 4 87.88417 0.00044 - 11 Bend 1 4 2 61.71403 -0.00103 - 12 Bend 1 4 3 61.71403 -0.00103 - 13 Bend 2 1 3 60.80359 0.00118 - 14 Bend 2 1 4 30.40180 0.00059 - 15 Bend 2 4 3 123.42806 -0.00205 - 16 Bend 2 4 5 118.28597 0.00103 - 17 Bend 3 1 4 30.40180 0.00059 - 18 Bend 3 4 5 118.28597 0.00103 - 19 Bend 4 5 6 120.21921 0.00003 - 20 Bend 4 5 7 120.21921 0.00003 - 21 Bend 6 5 7 119.56158 -0.00005 - 22 Torsion 1 2 4 3 0.00000 0.00000 - 23 Torsion 1 2 4 5 180.00000 0.00000 - 24 Torsion 1 3 4 2 0.00000 0.00000 - 25 Torsion 1 3 4 5 180.00000 0.00000 - 26 Torsion 2 1 3 4 0.00000 0.00000 - 27 Torsion 2 1 4 3 180.00000 0.00000 - 28 Torsion 2 1 5 6 0.00000 0.00000 - 29 Torsion 2 1 5 7 180.00000 0.00000 - 30 Torsion 2 4 1 3 180.00000 0.00000 - 31 Torsion 2 4 5 6 0.00000 0.00000 - 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 - 34 Torsion 3 1 5 6 180.00000 0.00000 - 35 Torsion 3 1 5 7 0.00000 0.00000 - 36 Torsion 3 4 5 6 180.00000 0.00000 - 37 Torsion 3 4 5 7 0.00000 0.00000 - 38 Torsion 1 4 6 5 180.00000 0.00000 - 39 Torsion 1 4 7 5 180.00000 0.00000 - - Restricting overall step due to uphill motion. alpha= 0.90 - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.65527188 1.755 - 2 0.00000000 -2.12495564 -0.02749891 1.720 - 3 0.00000000 2.12495564 -0.02749891 1.720 - 4 0.00000000 0.00000000 1.12331144 2.000 - 5 0.00000000 0.00000000 3.89069735 2.000 - 6 0.00000000 -1.77277132 4.92324021 1.300 - 7 0.00000000 1.77277132 4.92324021 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 261.9 - Time prior to 1st pass: 261.9 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3624 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.207D+05 #integrals = 1.266D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19333 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1668579950 -5.61D+02 1.75D-03 2.54D-03 265.3 - 1.74D-03 2.47D-03 - d= 0,ls=0.0,diis 2 -390.1694614987 -2.60D-03 4.60D-04 1.24D-03 266.6 - 4.43D-04 1.18D-03 - d= 0,ls=0.0,diis 3 -390.1699038093 -4.42D-04 1.38D-04 2.36D-04 267.8 - 1.34D-04 2.33D-04 - d= 0,ls=0.0,diis 4 -390.1699772437 -7.34D-05 4.85D-05 5.06D-05 269.1 - 4.74D-05 4.94D-05 - d= 0,ls=0.0,diis 5 -390.1699960955 -1.89D-05 1.24D-05 1.66D-06 270.4 - 1.16D-05 1.47D-06 - d= 0,ls=0.0,diis 6 -390.1699968963 -8.01D-07 2.21D-06 1.87D-08 271.7 - 1.99D-06 1.44D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2098171757 -3.98D-02 1.53D-03 2.29D-03 273.5 - 1.52D-03 2.24D-03 - d= 0,ls=0.0,diis 2 -390.2128132612 -3.00D-03 3.69D-04 8.33D-04 275.3 - 3.54D-04 8.09D-04 - d= 0,ls=0.0,diis 3 -390.2130193194 -2.06D-04 1.43D-04 3.57D-04 277.1 - 1.38D-04 3.51D-04 - d= 0,ls=0.0,diis 4 -390.2131411798 -1.22D-04 4.23D-05 3.43D-05 279.0 - 4.22D-05 3.36D-05 - d= 0,ls=0.0,diis 5 -390.2131554156 -1.42D-05 8.74D-06 8.91D-07 280.8 - 7.87D-06 7.66D-07 - d= 0,ls=0.0,diis 6 -390.2131558266 -4.11D-07 1.70D-06 1.95D-08 282.6 - 1.52D-06 1.70D-08 - - - Total DFT energy = -390.213155826566 - One electron energy = -881.486480036904 - Coulomb energy = 363.252957362907 - Exchange-Corr. energy = -43.347464309519 - Nuclear repulsion energy = 171.018634125561 - - Numeric. integr. density = 40.999999404676 - - Total iterative time = 20.7s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1699968963 - sol phase energy = -390.2131558266 - (electrostatic) solvation energy = 0.0431589302 ( 27.08 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.177507D+00 Symmetry=a1 - MO Center= 6.4D-18, 1.5D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026648 1 Na s 1 -0.246112 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111581D+00 Symmetry=a1 - MO Center= 1.2D-32, 1.2D-18, -1.9D+00, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.976191 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110286D+00 Symmetry=b1 - MO Center= -5.4D-17, 6.5D-18, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995934 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109272D+00 Symmetry=b2 - MO Center= 3.6D-18, -8.0D-17, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994288 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.024042D+00 Symmetry=a1 - MO Center= 6.1D-17, 1.5D-16, 1.1D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.278351 2 O s 34 0.278351 3 O s - 24 0.272680 2 O s 38 0.272680 3 O s - 48 0.254176 4 C s 5 -0.193753 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.328871D-01 Symmetry=b2 - MO Center= 1.0D-31, -3.2D-16, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.338084 2 O s 38 -0.338084 3 O s - 20 0.331518 2 O s 34 -0.331518 3 O s - 50 -0.254651 4 C py 19 -0.151942 2 O s - 33 0.151942 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.147244D-01 Symmetry=a1 - MO Center= 4.8D-17, 2.3D-16, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.376044 5 C s 66 0.372187 5 C s - 51 0.215631 4 C pz 61 -0.191315 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.096776D-01 Symmetry=a1 - MO Center= -1.7D-16, -1.2D-15, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.309494 5 C pz 48 -0.270397 4 C s - 52 -0.242908 4 C s 24 0.221147 2 O s - 38 0.221147 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.437432D-01 Symmetry=b2 - MO Center= -5.2D-16, 4.0D-15, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.372961 5 C py 50 0.219853 4 C py - 75 -0.179210 6 H s 77 0.179210 7 H s - 68 0.170728 5 C py 23 -0.169389 2 O pz - 37 0.169389 3 O pz 24 0.165373 2 O s - 38 -0.165373 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.343717D-01 Symmetry=a1 - MO Center= -1.5D-18, -7.3D-16, 5.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.343023 4 C pz 22 -0.302719 2 O py - 36 0.302719 3 O py 65 -0.237794 5 C pz - 24 0.204299 2 O s 38 0.204299 3 O s - 26 -0.175891 2 O py 40 0.175891 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.062626D-01 Symmetry=b1 - MO Center= -1.5D-16, -2.6D-15, 4.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365477 4 C px 21 0.303406 2 O px - 35 0.303406 3 O px 25 0.187472 2 O px - 39 0.187472 3 O px 53 0.187445 4 C px - 63 0.171498 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.864065D-01 Symmetry=b2 - MO Center= 7.5D-16, -1.9D-17, 8.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.294762 4 C py 64 -0.276289 5 C py - 22 -0.251090 2 O py 36 -0.251090 3 O py - 23 -0.193436 2 O pz 37 0.193436 3 O pz - 75 0.158171 6 H s 77 -0.158171 7 H s - 26 -0.150124 2 O py 40 -0.150124 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.657305D-01 Symmetry=a1 - MO Center= -4.3D-17, -2.4D-15, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403822 2 O pz 37 0.403822 3 O pz - 27 0.281718 2 O pz 41 0.281718 3 O pz - 65 0.239588 5 C pz 66 -0.231665 5 C s - 6 -0.186074 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.629631D-01 Symmetry=a2 - MO Center= -3.5D-16, 2.3D-15, -3.8D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456479 2 O px 35 -0.456479 3 O px - 25 0.356682 2 O px 39 -0.356682 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.420166D-01 Symmetry=b2 - MO Center= -2.7D-17, -4.9D-16, 8.2D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.333336 2 O pz 37 0.333336 3 O pz - 22 0.324216 2 O py 36 0.324216 3 O py - 26 0.262266 2 O py 40 0.262266 3 O py - 27 -0.225872 2 O pz 41 0.225872 3 O pz - 54 0.150726 4 C py - - Vector 21 Occ=1.000000D+00 E=-2.298855D-01 Symmetry=b1 - MO Center= -1.4D-16, -1.3D-16, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.549382 5 C px 67 0.467468 5 C px - 21 -0.208441 2 O px 35 -0.208441 3 O px - 25 -0.156263 2 O px 39 -0.156263 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.110565D-03 Symmetry=a1 - MO Center= 2.5D-15, 7.5D-15, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.146406 1 Na s 2 -0.197148 1 Na s - 66 -0.192539 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.006872D-02 Symmetry=b1 - MO Center= -4.6D-15, 7.7D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.020697 1 Na px 49 -0.156034 4 C px - 53 -0.156345 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.117650D-02 Symmetry=b2 - MO Center= 6.9D-18, -8.4D-15, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.090919 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.672697D-02 Symmetry=a1 - MO Center= 2.8D-15, -9.3D-16, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227578 1 Na pz 10 0.473286 1 Na s - 6 -0.365331 1 Na s 9 -0.243721 1 Na pz - 66 -0.243644 5 C s 24 -0.175306 2 O s - 38 -0.175306 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.334647D-02 Symmetry=b1 - MO Center= 9.9D-16, 1.2D-15, 5.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.635413 4 C px 49 0.574779 4 C px - 67 -0.360882 5 C px 25 -0.338768 2 O px - 39 -0.338768 3 O px 21 -0.296778 2 O px - 35 -0.296778 3 O px 11 0.260726 1 Na px - 63 -0.234131 5 C px 7 -0.160560 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.350377D-01 Symmetry=a1 - MO Center= -3.4D-16, 8.5D-15, -3.0D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.959619 1 Na s 10 -1.691907 1 Na s - 9 -0.466032 1 Na pz 13 0.383343 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.545540D-01 Symmetry=a1 - MO Center= -1.8D-16, 4.1D-17, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.804319 5 C s 76 -1.406118 6 H s - 78 -1.406118 7 H s 69 0.695477 5 C pz - 10 0.356976 1 Na s 13 0.250158 1 Na pz - 65 0.246887 5 C pz 6 -0.187069 1 Na s - 62 0.175015 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.705751D-01 Symmetry=b2 - MO Center= -3.3D-16, -7.4D-15, 9.1D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.261608 6 H s 78 -1.261608 7 H s - 68 1.153314 5 C py 8 0.869696 1 Na py - 12 -0.485819 1 Na py 64 0.327964 5 C py - 54 -0.158873 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.788675D-01 Symmetry=b1 - MO Center= -1.3D-15, 1.9D-15, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.383803 1 Na px 11 -0.860371 1 Na px - 3 -0.222822 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.036410D-01 Symmetry=b2 - MO Center= -1.1D-15, 1.9D-15, -4.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.167585 1 Na py 76 -1.041155 6 H s - 78 1.041155 7 H s 68 -0.920574 5 C py - 12 -0.694820 1 Na py 64 -0.276367 5 C py - 4 -0.173226 1 Na py 24 0.167759 2 O s - 38 -0.167759 3 O s 54 0.157201 4 C py - - Vector 32 Occ=0.000000D+00 E= 2.356621D-01 Symmetry=a1 - MO Center= 1.0D-16, -8.8D-15, -8.6D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.511798 1 Na pz 52 1.327896 4 C s - 66 -1.299830 5 C s 6 0.985207 1 Na s - 69 0.944293 5 C pz 55 0.928092 4 C pz - 13 -0.735201 1 Na pz 10 -0.556103 1 Na s - 24 -0.366031 2 O s 38 -0.366031 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.845733D-01 Symmetry=a1 - MO Center= -1.3D-16, -6.2D-16, 9.1D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.902741 4 C s 69 1.920803 5 C pz - 66 -1.519611 5 C s 55 1.138715 4 C pz - 9 -0.704800 1 Na pz 6 -0.454199 1 Na s - 76 -0.365254 6 H s 78 -0.365254 7 H s - 27 -0.359812 2 O pz 41 -0.359812 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.750617D-01 Symmetry=a1 - MO Center= -2.9D-16, -9.9D-14, -3.7D-02, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.953763 4 C pz 52 -1.430730 4 C s - 66 -1.047416 5 C s 24 1.030462 2 O s - 38 1.030462 3 O s 69 1.010725 5 C pz - 26 0.768634 2 O py 40 -0.768634 3 O py - 51 0.424596 4 C pz 9 0.324660 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.850871D-01 Symmetry=b2 - MO Center= 8.6D-17, 1.1D-13, 6.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.600418 4 C py 24 1.561949 2 O s - 38 -1.561949 3 O s 68 -1.012388 5 C py - 76 -0.788569 6 H s 78 0.788569 7 H s - 26 0.494569 2 O py 40 0.494569 3 O py - 27 0.470203 2 O pz 41 -0.470203 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.151590D-01 Symmetry=a2 - MO Center= 1.6D-15, -1.4D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998888 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.206403D-01 Symmetry=b1 - MO Center= -1.7D-15, 3.4D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.968997 1 Na d 1 53 -0.242675 4 C px - 49 0.224504 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.229997D-01 Symmetry=a1 - MO Center= 2.7D-15, -1.1D-14, -1.6D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.924465 1 Na d 2 55 0.763466 4 C pz - 69 0.708542 5 C pz 66 -0.575843 5 C s - 24 0.334808 2 O s 38 0.334808 3 O s - 16 0.260042 1 Na d 0 51 0.249508 4 C pz - 26 0.238415 2 O py 40 -0.238415 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.409612D-01 Symmetry=b1 - MO Center= 1.9D-16, 9.2D-19, 1.9D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.012389 5 C px 63 0.979548 5 C px - 49 0.364866 4 C px 53 -0.251555 4 C px - 11 0.151859 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.177504D+00 Symmetry=a1 - MO Center= -2.7D-18, 1.7D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026648 1 Na s 1 -0.246112 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111477D+00 Symmetry=a1 - MO Center= -9.2D-17, 3.7D-16, -1.9D+00, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.977510 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110248D+00 Symmetry=b1 - MO Center= -4.0D-18, -1.1D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995932 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109271D+00 Symmetry=b2 - MO Center= -2.4D-17, -4.6D-17, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994350 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.020431D+00 Symmetry=a1 - MO Center= 6.0D-17, 5.0D-15, 1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.276875 2 O s 34 0.276875 3 O s - 24 0.272115 2 O s 38 0.272115 3 O s - 48 0.257319 4 C s 5 -0.187136 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.281481D-01 Symmetry=b2 - MO Center= -6.2D-16, -5.1D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.336639 2 O s 38 -0.336639 3 O s - 20 0.329710 2 O s 34 -0.329710 3 O s - 50 -0.257505 4 C py 19 -0.151480 2 O s - 33 0.151480 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.823202D-01 Symmetry=a1 - MO Center= 1.9D-16, 7.9D-16, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355371 5 C s 66 0.307933 5 C s - 51 0.231459 4 C pz 61 -0.181842 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.014626D-01 Symmetry=a1 - MO Center= 7.4D-18, 7.7D-15, 1.2D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.288567 5 C pz 48 0.270595 4 C s - 52 0.233177 4 C s 24 -0.226866 2 O s - 38 -0.226866 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.370452D-01 Symmetry=b2 - MO Center= -9.0D-17, 2.6D-14, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.346045 5 C py 50 0.235801 4 C py - 23 -0.180543 2 O pz 37 0.180543 3 O pz - 24 0.178016 2 O s 38 -0.178016 3 O s - 75 -0.177686 6 H s 77 0.177686 7 H s - - Vector 15 Occ=1.000000D+00 E=-4.303938D-01 Symmetry=a1 - MO Center= -2.9D-16, -2.3D-14, 5.9D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.349519 4 C pz 22 -0.296653 2 O py - 36 0.296653 3 O py 65 -0.239511 5 C pz - 24 0.198433 2 O s 38 0.198433 3 O s - 26 -0.173460 2 O py 40 0.173460 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.920013D-01 Symmetry=b1 - MO Center= -1.5D-16, 8.2D-15, 2.9D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.382149 4 C px 21 0.310244 2 O px - 35 0.310244 3 O px 53 0.206118 4 C px - 25 0.194563 2 O px 39 0.194563 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.824823D-01 Symmetry=b2 - MO Center= 8.3D-30, -1.0D-14, 9.6D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 -0.286233 5 C py 50 0.282685 4 C py - 22 -0.243425 2 O py 36 -0.243425 3 O py - 23 -0.182137 2 O pz 37 0.182137 3 O pz - 75 0.174194 6 H s 77 -0.174194 7 H s - 76 0.171349 6 H s 78 -0.171349 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.602740D-01 Symmetry=a1 - MO Center= -6.4D-17, 2.4D-14, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403348 2 O pz 37 0.403348 3 O pz - 27 0.281554 2 O pz 41 0.281554 3 O pz - 65 0.235892 5 C pz 66 -0.221119 5 C s - 6 -0.191122 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.471613D-01 Symmetry=a2 - MO Center= 6.2D-16, -8.3D-15, -3.4D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451498 2 O px 35 -0.451498 3 O px - 25 0.361697 2 O px 39 -0.361697 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.397803D-01 Symmetry=b2 - MO Center= -3.9D-17, -2.7D-14, 8.5D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.332433 2 O pz 37 0.332433 3 O pz - 22 0.323717 2 O py 36 0.323717 3 O py - 26 0.262571 2 O py 40 0.262571 3 O py - 27 -0.225972 2 O pz 41 0.225972 3 O pz - 54 0.150559 4 C py - - Vector 21 Occ=0.000000D+00 E=-8.892890D-02 Symmetry=b1 - MO Center= -1.6D-16, 2.1D-17, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.485617 5 C px 63 0.450657 5 C px - 21 -0.216370 2 O px 35 -0.216370 3 O px - 25 -0.185264 2 O px 39 -0.185264 3 O px - 49 0.165816 4 C px - - Vector 22 Occ=0.000000D+00 E=-1.789071D-03 Symmetry=a1 - MO Center= -8.5D-15, -3.3D-17, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.146003 1 Na s 2 -0.196774 1 Na s - 66 -0.181886 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.043755D-02 Symmetry=b1 - MO Center= 1.1D-14, 4.5D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.030956 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.124635D-02 Symmetry=b2 - MO Center= 3.2D-30, -2.9D-16, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.090996 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.744401D-02 Symmetry=a1 - MO Center= -1.2D-15, -1.1D-16, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.231862 1 Na pz 10 0.487634 1 Na s - 6 -0.367919 1 Na s 9 -0.244087 1 Na pz - 66 -0.241086 5 C s 24 -0.178248 2 O s - 38 -0.178248 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.069140D-01 Symmetry=b1 - MO Center= 6.7D-16, 1.3D-15, 7.6D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.624294 4 C px 49 0.558342 4 C px - 67 -0.490688 5 C px 25 -0.325812 2 O px - 39 -0.325812 3 O px 21 -0.274384 2 O px - 35 -0.274384 3 O px 63 -0.272586 5 C px - 11 0.224134 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.351107D-01 Symmetry=a1 - MO Center= 5.6D-15, -6.3D-16, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.958439 1 Na s 10 -1.694535 1 Na s - 9 -0.472400 1 Na pz 13 0.381876 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.657565D-01 Symmetry=a1 - MO Center= -6.7D-17, -4.1D-14, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.705549 5 C s 76 -1.427349 6 H s - 78 -1.427349 7 H s 69 0.821782 5 C pz - 10 0.296957 1 Na s 65 0.261750 5 C pz - 13 0.206236 1 Na pz 9 0.179436 1 Na pz - 62 0.174193 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.733168D-01 Symmetry=b2 - MO Center= 1.4D-16, 3.5D-14, 5.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.187689 6 H s 78 -1.187689 7 H s - 68 1.095538 5 C py 8 0.953416 1 Na py - 12 -0.536549 1 Na py 64 0.307151 5 C py - - Vector 30 Occ=0.000000D+00 E= 1.796089D-01 Symmetry=b1 - MO Center= -6.8D-15, 4.7D-19, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.384468 1 Na px 11 -0.860364 1 Na px - 3 -0.222776 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.058126D-01 Symmetry=b2 - MO Center= -1.2D-15, 1.2D-14, -1.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.135943 6 H s 78 1.135943 7 H s - 8 1.100284 1 Na py 68 -1.013572 5 C py - 12 -0.656168 1 Na py 64 -0.299062 5 C py - 54 0.167876 4 C py 4 -0.162764 1 Na py - 24 0.160579 2 O s 38 -0.160579 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.401956D-01 Symmetry=a1 - MO Center= -5.5D-16, -1.4D-14, -1.0D+00, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.555109 1 Na pz 66 -1.254433 5 C s - 52 1.085290 4 C s 6 1.035097 1 Na s - 55 0.796369 4 C pz 13 -0.776400 1 Na pz - 69 0.720025 5 C pz 10 -0.599090 1 Na s - 24 -0.357292 2 O s 38 -0.357292 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.912561D-01 Symmetry=a1 - MO Center= -2.3D-16, 2.0D-15, 1.1D+00, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.090675 4 C s 69 1.978055 5 C pz - 66 -1.704383 5 C s 55 1.183003 4 C pz - 9 -0.575699 1 Na pz 27 -0.358601 2 O pz - 41 -0.358601 3 O pz 6 -0.355483 1 Na s - 76 -0.291792 6 H s 78 -0.291792 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.759258D-01 Symmetry=a1 - MO Center= -1.6D-16, -9.8D-14, -2.2D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.988017 4 C pz 52 -1.350539 4 C s - 66 -1.098951 5 C s 69 1.052088 5 C pz - 24 1.020680 2 O s 38 1.020680 3 O s - 26 0.762711 2 O py 40 -0.762711 3 O py - 51 0.425851 4 C pz 9 0.325201 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.861640D-01 Symmetry=b2 - MO Center= -1.2D-16, 1.1D-13, 6.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.611516 4 C py 24 1.568538 2 O s - 38 -1.568538 3 O s 68 -1.038634 5 C py - 76 -0.806271 6 H s 78 0.806271 7 H s - 26 0.495474 2 O py 40 0.495474 3 O py - 27 0.470264 2 O pz 41 -0.470264 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.154624D-01 Symmetry=a2 - MO Center= 1.2D-15, 1.0D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999475 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.215534D-01 Symmetry=b1 - MO Center= 4.3D-16, 3.0D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.968610 1 Na d 1 53 -0.248449 4 C px - 49 0.227584 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.233409D-01 Symmetry=a1 - MO Center= 4.4D-16, -1.2D-14, -1.5D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.923058 1 Na d 2 55 0.795289 4 C pz - 69 0.724274 5 C pz 66 -0.602387 5 C s - 24 0.345626 2 O s 38 0.345626 3 O s - 16 0.257780 1 Na d 0 51 0.256963 4 C pz - 26 0.246247 2 O py 40 -0.246247 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.502097D-01 Symmetry=b2 - MO Center= -2.1D-16, -2.9D-14, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.215757 1 Na d -1 54 -0.979607 4 C py - 8 0.491327 1 Na py 27 -0.438835 2 O pz - 41 0.438835 3 O pz 23 -0.244161 2 O pz - 37 0.244161 3 O pz 76 0.226067 6 H s - 78 -0.226067 7 H s 68 0.198806 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 1.000 1.000 1.000 1.000 1.000 0.964 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.981 0.980 1.000 0.966 0.998 1.000 0.989 0.974 1.000 0.982 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.992 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.992 1.000 1.000 0.997 1.000 0.998 1.000 0.989 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7545 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.18299859 - - moments of inertia (a.u.) - ------------------ - 700.909578243269 0.000000000000 0.000000000000 - 0.000000000000 550.126958026423 0.000000000000 - 0.000000000000 0.000000000000 150.782620216846 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.322435 -2.453387 0.848392 -0.717440 - - 2 2 0 0 -20.398755 -11.224044 -9.174711 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 -26.363144 -53.033610 -51.861955 78.532420 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.298392 -156.299407 -142.854936 293.855952 - - - Parallel integral file used 29 records with 0 large values - - Line search: - step= 0.90 grad=-2.3D-04 hess= 4.9D-05 energy= -390.213156 mode=downhill - new step= 2.34 predicted energy= -390.213257 - - -------- - Step 5 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.94347617 - 2 o 8.0000 0.00000000 -1.12516130 -0.01733025 - 3 o 8.0000 0.00000000 1.12516130 -0.01733025 - 4 c 6.0000 0.00000000 0.00000000 0.59825339 - 5 c 6.0000 0.00000000 0.00000000 2.06245167 - 6 h 1.0000 0.00000000 -0.93830460 2.60893704 - 7 h 1.0000 0.00000000 0.93830460 2.60893704 - - Atomic Mass - ----------- - - na 22.989800 - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 170.6123173394 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.8946292660 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 4 5 6 - - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.67263744 1.755 - 2 0.00000000 -2.12624654 -0.03274943 1.720 - 3 0.00000000 2.12624654 -0.03274943 1.720 - 4 0.00000000 0.00000000 1.13053499 2.000 - 5 0.00000000 0.00000000 3.89746853 2.000 - 6 0.00000000 -1.77313859 4.93017613 1.300 - 7 0.00000000 1.77313859 4.93017613 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 282.8 - Time prior to 1st pass: 282.8 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3622 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.207D+05 #integrals = 1.265D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19323 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1666752044 -5.61D+02 1.75D-03 2.51D-03 286.2 - 1.74D-03 2.44D-03 - d= 0,ls=0.0,diis 2 -390.1692432272 -2.57D-03 4.62D-04 1.28D-03 287.4 - 4.44D-04 1.22D-03 - d= 0,ls=0.0,diis 3 -390.1697017487 -4.59D-04 1.38D-04 2.38D-04 288.7 - 1.35D-04 2.37D-04 - d= 0,ls=0.0,diis 4 -390.1697753719 -7.36D-05 4.99D-05 5.32D-05 290.0 - 4.84D-05 5.15D-05 - d= 0,ls=0.0,diis 5 -390.1697952832 -1.99D-05 1.22D-05 1.64D-06 291.3 - 1.16D-05 1.49D-06 - d= 0,ls=0.0,diis 6 -390.1697960835 -8.00D-07 2.32D-06 2.17D-08 292.5 - 1.99D-06 1.45D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2099450524 -4.01D-02 1.53D-03 2.28D-03 294.4 - 1.52D-03 2.23D-03 - d= 0,ls=0.0,diis 2 -390.2129354341 -2.99D-03 3.70D-04 8.47D-04 296.2 - 3.54D-04 8.24D-04 - d= 0,ls=0.0,diis 3 -390.2131432544 -2.08D-04 1.44D-04 3.66D-04 298.0 - 1.39D-04 3.59D-04 - d= 0,ls=0.0,diis 4 -390.2132681762 -1.25D-04 4.26D-05 3.47D-05 299.9 - 4.25D-05 3.39D-05 - d= 0,ls=0.0,diis 5 -390.2132826220 -1.44D-05 8.65D-06 8.81D-07 301.7 - 7.86D-06 7.67D-07 - d= 0,ls=0.0,diis 6 -390.2132830378 -4.16D-07 1.79D-06 2.11D-08 303.5 - 1.52D-06 1.75D-08 - - - Total DFT energy = -390.213283037812 - One electron energy = -880.707863500554 - Coulomb energy = 362.862535655222 - Exchange-Corr. energy = -43.341056346509 - Nuclear repulsion energy = 170.612317339357 - - Numeric. integr. density = 40.999999397074 - - Total iterative time = 20.7s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1697960835 - sol phase energy = -390.2132830378 - (electrostatic) solvation energy = 0.0434869543 ( 27.29 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.177675D+00 Symmetry=a1 - MO Center= -2.6D-18, -1.3D-18, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026670 1 Na s 1 -0.246113 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111514D+00 Symmetry=a1 - MO Center= 1.7D-16, -4.0D-16, -1.9D+00, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.977687 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110465D+00 Symmetry=b1 - MO Center= -2.1D-16, 4.1D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995944 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109454D+00 Symmetry=b2 - MO Center= 4.9D-17, 2.5D-16, -1.9D+00, r^2= 2.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994382 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.022200D+00 Symmetry=a1 - MO Center= -3.1D-17, -1.6D-16, 1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.278933 2 O s 34 0.278933 3 O s - 24 0.273800 2 O s 38 0.273800 3 O s - 48 0.253725 4 C s 5 -0.186301 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.308312D-01 Symmetry=b2 - MO Center= -1.4D-16, -2.6D-16, 1.3D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.339243 2 O s 38 -0.339243 3 O s - 20 0.331980 2 O s 34 -0.331980 3 O s - 50 -0.252628 4 C py 19 -0.152078 2 O s - 33 0.152078 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.153967D-01 Symmetry=a1 - MO Center= -5.3D-17, 1.7D-15, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.376103 5 C s 66 0.372103 5 C s - 51 0.215313 4 C pz 61 -0.191282 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.100930D-01 Symmetry=a1 - MO Center= -2.3D-17, 3.2D-15, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.310362 5 C pz 48 -0.270937 4 C s - 52 -0.243208 4 C s 24 0.220221 2 O s - 38 0.220221 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.438814D-01 Symmetry=b2 - MO Center= -2.9D-31, -1.7D-15, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.375758 5 C py 50 0.217893 4 C py - 75 -0.180629 6 H s 77 0.180629 7 H s - 68 0.171784 5 C py 23 -0.167407 2 O pz - 37 0.167407 3 O pz 24 0.163368 2 O s - 38 -0.163368 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.337410D-01 Symmetry=a1 - MO Center= -1.8D-19, -2.1D-16, 5.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.343551 4 C pz 22 -0.302937 2 O py - 36 0.302937 3 O py 65 -0.238479 5 C pz - 24 0.204132 2 O s 38 0.204132 3 O s - 26 -0.176229 2 O py 40 0.176229 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.050477D-01 Symmetry=b1 - MO Center= 2.8D-16, 1.3D-14, 4.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365078 4 C px 21 0.302882 2 O px - 35 0.302882 3 O px 25 0.187473 2 O px - 39 0.187473 3 O px 53 0.188223 4 C px - 63 0.173251 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.858364D-01 Symmetry=b2 - MO Center= -9.9D-16, -8.0D-16, 8.1D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.296700 4 C py 64 -0.273206 5 C py - 22 -0.250456 2 O py 36 -0.250456 3 O py - 23 -0.196939 2 O pz 37 0.196939 3 O pz - 75 0.156746 6 H s 77 -0.156746 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.662431D-01 Symmetry=a1 - MO Center= -7.3D-17, 2.1D-14, 2.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403824 2 O pz 37 0.403824 3 O pz - 27 0.281754 2 O pz 41 0.281754 3 O pz - 65 0.237156 5 C pz 66 -0.228970 5 C s - 6 -0.186243 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.623541D-01 Symmetry=a2 - MO Center= 6.3D-16, -2.0D-15, -6.5D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456512 2 O px 35 -0.456512 3 O px - 25 0.356817 2 O px 39 -0.356817 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.411742D-01 Symmetry=b2 - MO Center= 2.7D-17, -2.3D-14, 7.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.331532 2 O pz 37 0.331532 3 O pz - 22 0.326457 2 O py 36 0.326457 3 O py - 26 0.263842 2 O py 40 0.263842 3 O py - 27 -0.224527 2 O pz 41 0.224527 3 O pz - 54 0.150361 4 C py - - Vector 21 Occ=1.000000D+00 E=-2.303773D-01 Symmetry=b1 - MO Center= 1.6D-17, -1.2D-14, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.548610 5 C px 67 0.466346 5 C px - 21 -0.209728 2 O px 35 -0.209728 3 O px - 25 -0.157263 2 O px 39 -0.157263 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.205049D-03 Symmetry=a1 - MO Center= 9.9D-15, 6.8D-15, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.145907 1 Na s 2 -0.197431 1 Na s - 66 -0.191388 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.002365D-02 Symmetry=b1 - MO Center= -9.9D-15, 1.1D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.019669 1 Na px 49 -0.158240 4 C px - 53 -0.158780 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.110032D-02 Symmetry=b2 - MO Center= -1.7D-16, -2.4D-14, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.090267 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.673443D-02 Symmetry=a1 - MO Center= -9.6D-16, 1.6D-14, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.227086 1 Na pz 10 0.470567 1 Na s - 6 -0.362576 1 Na s 66 -0.244809 5 C s - 9 -0.241616 1 Na pz 24 -0.175427 2 O s - 38 -0.175427 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.195781D-02 Symmetry=b1 - MO Center= -1.4D-15, 4.0D-16, 5.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.631914 4 C px 49 0.573865 4 C px - 67 -0.360696 5 C px 25 -0.336816 2 O px - 39 -0.336816 3 O px 21 -0.296052 2 O px - 35 -0.296052 3 O px 11 0.264438 1 Na px - 63 -0.235495 5 C px 7 -0.159132 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.349303D-01 Symmetry=a1 - MO Center= -1.2D-15, 1.2D-14, -3.0D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.962418 1 Na s 10 -1.692958 1 Na s - 9 -0.460990 1 Na pz 13 0.381969 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.541084D-01 Symmetry=a1 - MO Center= -1.1D-16, -1.8D-14, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.808966 5 C s 76 -1.404532 6 H s - 78 -1.404532 7 H s 69 0.689934 5 C pz - 10 0.361872 1 Na s 13 0.250326 1 Na pz - 65 0.245663 5 C pz 6 -0.195915 1 Na s - 62 0.175798 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.700484D-01 Symmetry=b2 - MO Center= 8.9D-18, 5.9D-15, 9.3D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.263200 6 H s 78 -1.263200 7 H s - 68 1.152563 5 C py 8 0.861036 1 Na py - 12 -0.483280 1 Na py 64 0.328709 5 C py - - Vector 30 Occ=0.000000D+00 E= 1.788357D-01 Symmetry=b1 - MO Center= 2.8D-15, 1.5D-15, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.383551 1 Na px 11 -0.860506 1 Na px - 3 -0.222809 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.032284D-01 Symmetry=b2 - MO Center= -8.9D-19, 1.5D-15, -4.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.172257 1 Na py 76 -1.030758 6 H s - 78 1.030758 7 H s 68 -0.910898 5 C py - 12 -0.697293 1 Na py 64 -0.273849 5 C py - 4 -0.174278 1 Na py 24 0.165822 2 O s - 38 -0.165822 3 O s 54 0.153873 4 C py - - Vector 32 Occ=0.000000D+00 E= 2.354435D-01 Symmetry=a1 - MO Center= -4.6D-16, -7.6D-15, -8.5D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.498817 1 Na pz 52 1.349979 4 C s - 66 -1.292037 5 C s 6 0.968262 1 Na s - 69 0.950088 5 C pz 55 0.917639 4 C pz - 13 -0.732379 1 Na pz 10 -0.549500 1 Na s - 24 -0.366864 2 O s 38 -0.366864 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.836235D-01 Symmetry=a1 - MO Center= -7.4D-17, 1.9D-17, 8.8D-01, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.892007 4 C s 69 1.897915 5 C pz - 66 -1.491390 5 C s 55 1.104997 4 C pz - 9 -0.717030 1 Na pz 6 -0.459701 1 Na s - 76 -0.364760 6 H s 78 -0.364760 7 H s - 27 -0.359881 2 O pz 41 -0.359881 3 O pz - - Vector 34 Occ=0.000000D+00 E= 3.747469D-01 Symmetry=a1 - MO Center= 2.0D-17, -1.2D-13, 3.9D-03, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.986367 4 C pz 52 -1.363131 4 C s - 66 -1.086520 5 C s 69 1.056599 5 C pz - 24 1.026915 2 O s 38 1.026915 3 O s - 26 0.767555 2 O py 40 -0.767555 3 O py - 51 0.431457 4 C pz 9 0.315076 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.825540D-01 Symmetry=b2 - MO Center= 8.0D-17, 1.4D-13, 6.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.564557 4 C py 24 1.535002 2 O s - 38 -1.535002 3 O s 68 -1.013322 5 C py - 76 -0.795344 6 H s 78 0.795344 7 H s - 26 0.489305 2 O py 40 0.489305 3 O py - 27 0.470851 2 O pz 41 -0.470851 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.150574D-01 Symmetry=a2 - MO Center= 3.1D-16, -3.1D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998691 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.204873D-01 Symmetry=b1 - MO Center= 2.4D-15, 3.7D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.968662 1 Na d 1 53 -0.243204 4 C px - 49 0.222809 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.222794D-01 Symmetry=a1 - MO Center= -1.5D-15, -4.0D-15, -1.6D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.924277 1 Na d 2 55 0.734759 4 C pz - 69 0.703243 5 C pz 66 -0.565901 5 C s - 24 0.312632 2 O s 38 0.312632 3 O s - 16 0.264759 1 Na d 0 51 0.247101 4 C pz - 26 0.224699 2 O py 40 -0.224699 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.405907D-01 Symmetry=b1 - MO Center= 1.2D-16, -2.4D-17, 1.9D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.013135 5 C px 63 0.979354 5 C px - 49 0.365128 4 C px 53 -0.250104 4 C px - 11 0.151334 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.177672D+00 Symmetry=a1 - MO Center= 4.2D-17, 5.4D-19, -1.9D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026670 1 Na s 1 -0.246113 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111418D+00 Symmetry=a1 - MO Center= -5.4D-32, 5.8D-19, -1.9D+00, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.978899 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110428D+00 Symmetry=b1 - MO Center= -2.7D-16, 4.9D-18, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995941 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109454D+00 Symmetry=b2 - MO Center= -3.4D-17, 8.3D-18, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994441 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.018530D+00 Symmetry=a1 - MO Center= 2.0D-17, -3.0D-17, 1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.277397 2 O s 34 0.277397 3 O s - 24 0.273166 2 O s 38 0.273166 3 O s - 48 0.256889 4 C s 5 -0.179974 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.260113D-01 Symmetry=b2 - MO Center= -3.4D-16, 9.5D-16, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.337792 2 O s 38 -0.337792 3 O s - 20 0.330150 2 O s 34 -0.330150 3 O s - 50 -0.255520 4 C py 19 -0.151610 2 O s - 33 0.151610 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.830275D-01 Symmetry=a1 - MO Center= 8.0D-17, 5.5D-16, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355455 5 C s 66 0.308018 5 C s - 51 0.231010 4 C pz 61 -0.181832 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.018494D-01 Symmetry=a1 - MO Center= -1.5D-17, 7.8D-15, 1.2D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.289601 5 C pz 48 0.271038 4 C s - 52 0.233441 4 C s 24 -0.225851 2 O s - 38 -0.225851 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.371239D-01 Symmetry=b2 - MO Center= 6.5D-17, 4.2D-14, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.349305 5 C py 50 0.233595 4 C py - 75 -0.179469 6 H s 77 0.179469 7 H s - 23 -0.178478 2 O pz 37 0.178478 3 O pz - 24 0.175974 2 O s 38 -0.175974 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.297483D-01 Symmetry=a1 - MO Center= 4.9D-16, -4.1D-14, 5.9D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.350110 4 C pz 22 -0.297076 2 O py - 36 0.297076 3 O py 65 -0.239981 5 C pz - 24 0.198458 2 O s 38 0.198458 3 O s - 26 -0.173919 2 O py 40 0.173919 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.906091D-01 Symmetry=b1 - MO Center= -6.3D-16, 2.1D-15, 3.0D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.382018 4 C px 21 0.309878 2 O px - 35 0.309878 3 O px 53 0.207242 4 C px - 25 0.194704 2 O px 39 0.194704 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.819678D-01 Symmetry=b2 - MO Center= -2.6D-16, -7.3D-15, 9.4D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.285062 4 C py 64 -0.282966 5 C py - 22 -0.243066 2 O py 36 -0.243066 3 O py - 23 -0.185999 2 O pz 37 0.185999 3 O pz - 75 0.172557 6 H s 77 -0.172557 7 H s - 76 0.170002 6 H s 78 -0.170002 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.608380D-01 Symmetry=a1 - MO Center= 5.4D-17, -1.3D-15, 2.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403371 2 O pz 37 0.403371 3 O pz - 27 0.281638 2 O pz 41 0.281638 3 O pz - 65 0.233542 5 C pz 66 -0.218572 5 C s - 6 -0.191229 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.463400D-01 Symmetry=a2 - MO Center= 2.9D-16, -2.8D-15, -6.1D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451473 2 O px 35 -0.451473 3 O px - 25 0.361895 2 O px 39 -0.361895 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.389046D-01 Symmetry=b2 - MO Center= 9.4D-17, -2.0D-15, 8.0D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.330631 2 O pz 37 0.330631 3 O pz - 22 0.325957 2 O py 36 0.325957 3 O py - 26 0.264173 2 O py 40 0.264173 3 O py - 27 -0.224631 2 O pz 41 0.224631 3 O pz - 54 0.150271 4 C py - - Vector 21 Occ=0.000000D+00 E=-8.980776D-02 Symmetry=b1 - MO Center= 2.1D-16, -1.3D-15, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.484097 5 C px 63 0.450029 5 C px - 21 -0.217295 2 O px 35 -0.217295 3 O px - 25 -0.186004 2 O px 39 -0.186004 3 O px - 49 0.167031 4 C px - - Vector 22 Occ=0.000000D+00 E=-1.883789D-03 Symmetry=a1 - MO Center= 3.3D-15, 9.9D-15, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.145517 1 Na s 2 -0.197065 1 Na s - 66 -0.180673 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.041793D-02 Symmetry=b1 - MO Center= -1.1D-14, 4.6D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.030603 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.116931D-02 Symmetry=b2 - MO Center= -1.1D-16, -4.6D-15, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.090340 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.744684D-02 Symmetry=a1 - MO Center= 6.1D-15, -6.4D-15, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.231435 1 Na pz 10 0.484969 1 Na s - 6 -0.365321 1 Na s 9 -0.242111 1 Na pz - 66 -0.241776 5 C s 24 -0.178395 2 O s - 38 -0.178395 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.056950D-01 Symmetry=b1 - MO Center= -7.7D-16, 1.6D-15, 7.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.620993 4 C px 49 0.557386 4 C px - 67 -0.490981 5 C px 25 -0.323796 2 O px - 39 -0.323796 3 O px 21 -0.273542 2 O px - 35 -0.273542 3 O px 63 -0.274291 5 C px - 11 0.225793 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.350042D-01 Symmetry=a1 - MO Center= 2.7D-16, 7.5D-15, -3.0D+00, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.961632 1 Na s 10 -1.696064 1 Na s - 9 -0.467300 1 Na pz 13 0.380209 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.653302D-01 Symmetry=a1 - MO Center= -5.1D-16, 2.9D-14, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.711497 5 C s 76 -1.426403 6 H s - 78 -1.426403 7 H s 69 0.816315 5 C pz - 10 0.300637 1 Na s 65 0.260786 5 C pz - 13 0.207127 1 Na pz 62 0.174936 5 C s - 9 0.173324 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.728060D-01 Symmetry=b2 - MO Center= -2.6D-17, -3.3D-14, 6.0D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.190651 6 H s 78 -1.190651 7 H s - 68 1.095999 5 C py 8 0.944338 1 Na py - 12 -0.533755 1 Na py 64 0.308278 5 C py - - Vector 30 Occ=0.000000D+00 E= 1.795721D-01 Symmetry=b1 - MO Center= 1.6D-15, -4.0D-17, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.384164 1 Na px 11 -0.860385 1 Na px - 3 -0.222762 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.053592D-01 Symmetry=b2 - MO Center= -6.3D-16, 5.0D-15, -1.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.124653 6 H s 78 1.124653 7 H s - 8 1.106260 1 Na py 68 -1.002798 5 C py - 12 -0.659191 1 Na py 64 -0.296377 5 C py - 4 -0.163994 1 Na py 54 0.163284 4 C py - 24 0.158172 2 O s 38 -0.158172 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.399884D-01 Symmetry=a1 - MO Center= -2.4D-16, -1.3D-14, -1.0D+00, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.544417 1 Na pz 66 -1.246483 5 C s - 52 1.104439 4 C s 6 1.019618 1 Na s - 55 0.787167 4 C pz 13 -0.774092 1 Na pz - 69 0.725293 5 C pz 10 -0.592760 1 Na s - 24 -0.357673 2 O s 38 -0.357673 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.902242D-01 Symmetry=a1 - MO Center= -1.0D-16, 1.6D-15, 1.1D+00, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.082029 4 C s 69 1.955029 5 C pz - 66 -1.675289 5 C s 55 1.147450 4 C pz - 9 -0.587000 1 Na pz 6 -0.361033 1 Na s - 27 -0.358789 2 O pz 41 -0.358789 3 O pz - 76 -0.291610 6 H s 78 -0.291610 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.756710D-01 Symmetry=a1 - MO Center= 5.3D-17, -3.5D-14, 2.1D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 2.021086 4 C pz 52 -1.281005 4 C s - 66 -1.139551 5 C s 69 1.098797 5 C pz - 24 1.016938 2 O s 38 1.016938 3 O s - 26 0.761422 2 O py 40 -0.761422 3 O py - 51 0.432525 4 C pz 9 0.315557 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.836438D-01 Symmetry=b2 - MO Center= 1.8D-17, 5.0D-14, 6.7D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.575619 4 C py 24 1.541561 2 O s - 38 -1.541561 3 O s 68 -1.039919 5 C py - 76 -0.813466 6 H s 78 0.813466 7 H s - 26 0.490207 2 O py 40 0.490207 3 O py - 27 0.470948 2 O pz 41 -0.470948 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.153591D-01 Symmetry=a2 - MO Center= 3.1D-16, 1.4D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999278 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.214080D-01 Symmetry=b1 - MO Center= -3.6D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.968319 1 Na d 1 53 -0.248999 4 C px - 49 0.225742 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.226114D-01 Symmetry=a1 - MO Center= 4.3D-15, -1.1D-14, -1.6D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.922850 1 Na d 2 55 0.767848 4 C pz - 69 0.720413 5 C pz 66 -0.593860 5 C s - 24 0.323659 2 O s 38 0.323659 3 O s - 16 0.262539 1 Na d 0 51 0.254651 4 C pz - 26 0.232709 2 O py 40 -0.232709 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.486654D-01 Symmetry=b2 - MO Center= 3.0D-16, -3.2D-14, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.211064 1 Na d -1 54 -0.943381 4 C py - 8 0.483309 1 Na py 27 -0.431952 2 O pz - 41 0.431952 3 O pz 23 -0.244204 2 O pz - 37 0.244204 3 O pz 76 0.223885 6 H s - 78 -0.223885 7 H s 68 0.193756 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 0.999 1.000 1.000 1.000 1.000 0.964 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.986 0.985 1.000 0.967 0.998 1.000 0.992 0.973 1.000 0.979 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.992 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.991 1.000 1.000 0.997 1.000 0.998 1.000 0.989 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7546 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.18775537 - - moments of inertia (a.u.) - ------------------ - 704.846507109240 0.000000000000 0.000000000000 - 0.000000000000 553.885705532869 0.000000000000 - 0.000000000000 0.000000000000 150.960801576371 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.315446 -2.359728 0.938912 -0.894629 - - 2 2 0 0 -20.408282 -11.226940 -9.181341 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 -26.380607 -53.092602 -51.910835 78.622831 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.111156 -157.190459 -143.732276 295.811579 - - - Parallel integral file used 29 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = open shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 na 0.000000 0.000000 -3.672637 0.000000 0.000000 0.012231 - 2 o 0.000000 -2.126247 -0.032749 0.000000 0.001125 -0.010086 - 3 o 0.000000 2.126247 -0.032749 0.000000 -0.001125 -0.010086 - 4 c 0.000000 0.000000 1.130535 0.000000 0.000000 0.007300 - 5 c 0.000000 0.000000 3.897469 0.000000 0.000000 0.000468 - 6 h 0.000000 -1.773139 4.930176 0.000000 0.000235 0.000086 - 7 h 0.000000 1.773139 4.930176 0.000000 -0.000235 0.000086 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.55 | 9.19 | - ---------------------------------------- - | WALL | 0.55 | 9.20 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -390.21328304 -2.9D-04 0.00433 0.00149 0.00834 0.02817 317.1 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.23070 -0.00433 - 2 Stretch 1 3 2.23070 -0.00433 - 3 Stretch 1 4 2.54173 -0.00272 - 4 Stretch 2 4 1.28255 0.00196 - 5 Stretch 3 4 1.28255 0.00196 - 6 Stretch 4 5 1.46420 0.00064 - 7 Stretch 5 6 1.08585 -0.00016 - 8 Stretch 5 7 1.08585 -0.00016 - 9 Bend 1 2 4 88.39197 0.00007 - 10 Bend 1 3 4 88.39197 0.00007 - 11 Bend 1 4 2 61.31662 -0.00159 - 12 Bend 1 4 3 61.31662 -0.00159 - 13 Bend 2 1 3 60.58281 0.00304 - 14 Bend 2 1 4 30.29141 0.00152 - 15 Bend 2 4 3 122.63324 -0.00317 - 16 Bend 2 4 5 118.68338 0.00159 - 17 Bend 3 1 4 30.29141 0.00152 - 18 Bend 3 4 5 118.68338 0.00159 - 19 Bend 4 5 6 120.21729 0.00007 - 20 Bend 4 5 7 120.21729 0.00007 - 21 Bend 6 5 7 119.56543 -0.00014 + 1 Stretch 1 2 2.26717 -0.00075 + 2 Stretch 1 3 2.26717 -0.00075 + 3 Stretch 1 4 2.57005 -0.00042 + 4 Stretch 2 4 1.27873 0.00106 + 5 Stretch 3 4 1.27873 0.00106 + 6 Stretch 4 5 1.47175 0.00299 + 7 Stretch 5 6 1.08581 0.00015 + 8 Stretch 5 7 1.08581 0.00015 + 9 Bend 1 2 4 88.31897 -0.00023 + 10 Bend 1 3 4 88.31897 -0.00023 + 11 Bend 1 4 2 61.85695 -0.00033 + 12 Bend 1 4 3 61.85695 -0.00033 + 13 Bend 2 1 3 59.64817 0.00113 + 14 Bend 2 1 4 29.82408 0.00056 + 15 Bend 2 4 3 123.71390 -0.00066 + 16 Bend 2 4 5 118.14305 0.00033 + 17 Bend 3 1 4 29.82408 0.00056 + 18 Bend 3 4 5 118.14305 0.00033 + 19 Bend 4 5 6 121.21715 0.00075 + 20 Bend 4 5 7 121.21715 0.00075 + 21 Bend 6 5 7 117.56569 -0.00151 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -11220,7 +7370,7 @@ task dft optimize -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 11.000 1.755 @@ -11235,28 +7385,28 @@ task dft optimize -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.67933006 1.755 - 2 0.00000000 -2.12715779 -0.02816291 1.720 - 3 0.00000000 2.12715779 -0.02816291 1.720 - 4 0.00000000 0.00000000 1.13264587 2.000 - 5 0.00000000 0.00000000 3.89682021 2.000 - 6 0.00000000 -1.77431863 4.92820464 1.300 - 7 0.00000000 1.77431863 4.92820464 1.300 + 1 0.00000000 0.00000000 -3.76816281 1.755 + 2 0.00000000 -2.13050862 -0.00436424 1.720 + 3 0.00000000 2.13050862 -0.00436424 1.720 + 4 0.00000000 0.00000000 1.13162217 2.000 + 5 0.00000000 0.00000000 3.90281989 2.000 + 6 0.00000000 -1.76574677 4.94633436 1.300 + 7 0.00000000 1.76574677 4.94633436 1.300 number of segments per atom = 32 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 8, 24 ) 24 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 104 + molecular surface = 92.898 angstrom**2 + molecular volume = 54.975 angstrom**3 + G(cav/disp) = 1.324 kcal/mol ...... end of -cosmo- initialization ...... @@ -11368,4909 +7518,87 @@ task dft optimize 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - Time after variat. SCF: 315.3 - Time prior to 1st pass: 315.3 + Time after variat. SCF: 57.5 + Time prior to 1st pass: 57.5 - Integral file = ./h2cco2na_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3622 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.206D+05 #integrals = 1.264D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19323 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1665513015 -5.61D+02 1.75D-03 2.55D-03 318.7 - 1.74D-03 2.47D-03 - d= 0,ls=0.0,diis 2 -390.1691976614 -2.65D-03 4.62D-04 1.22D-03 319.9 - 4.45D-04 1.17D-03 - d= 0,ls=0.0,diis 3 -390.1696184419 -4.21D-04 1.42D-04 2.69D-04 321.2 - 1.38D-04 2.66D-04 - d= 0,ls=0.0,diis 4 -390.1697032300 -8.48D-05 4.89D-05 5.10D-05 322.5 - 4.80D-05 4.99D-05 - d= 0,ls=0.0,diis 5 -390.1697225985 -1.94D-05 1.22D-05 1.55D-06 323.8 - 1.13D-05 1.37D-06 - d= 0,ls=0.0,diis 6 -390.1697233497 -7.51D-07 2.26D-06 1.84D-08 325.0 - 2.04D-06 1.52D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2100701649 -4.03D-02 1.54D-03 2.29D-03 326.9 - 1.53D-03 2.23D-03 - d= 0,ls=0.0,diis 2 -390.2130746009 -3.00D-03 3.71D-04 8.61D-04 328.7 - 3.55D-04 8.38D-04 - d= 0,ls=0.0,diis 3 -390.2132862338 -2.12D-04 1.44D-04 3.69D-04 330.5 - 1.40D-04 3.62D-04 - d= 0,ls=0.0,diis 4 -390.2134122482 -1.26D-04 4.27D-05 3.47D-05 332.3 - 4.26D-05 3.40D-05 - d= 0,ls=0.0,diis 5 -390.2134267446 -1.45D-05 8.66D-06 8.80D-07 334.2 - 7.87D-06 7.66D-07 - d= 0,ls=0.0,diis 6 -390.2134271566 -4.12D-07 1.77D-06 2.10D-08 336.0 - 1.53D-06 1.76D-08 - - - Total DFT energy = -390.213427156610 - One electron energy = -880.525220177269 - Coulomb energy = 362.769622511573 - Exchange-Corr. energy = -43.341199158834 - Nuclear repulsion energy = 170.517760974483 - - Numeric. integr. density = 40.999999653172 - - Total iterative time = 20.7s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1697233497 - sol phase energy = -390.2134271566 - (electrostatic) solvation energy = 0.0437038069 ( 27.42 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.178086D+00 Symmetry=a1 - MO Center= -3.0D-17, 2.2D-18, -2.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026680 1 Na s 1 -0.246115 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111818D+00 Symmetry=a1 - MO Center= 1.8D-15, -1.3D-15, -1.9D+00, r^2= 3.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.978332 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110873D+00 Symmetry=b1 - MO Center= -1.5D-15, -3.3D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995954 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109864D+00 Symmetry=b2 - MO Center= -2.4D-28, 1.0D-15, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994448 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.022265D+00 Symmetry=a1 - MO Center= -2.5D-17, -8.6D-15, 1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.279046 2 O s 34 0.279046 3 O s - 24 0.273849 2 O s 38 0.273849 3 O s - 48 0.253917 4 C s 5 -0.183054 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.309936D-01 Symmetry=b2 - MO Center= 9.2D-31, 8.8D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.339102 2 O s 38 -0.339102 3 O s - 20 0.331953 2 O s 34 -0.331953 3 O s - 50 -0.252799 4 C py 19 -0.152061 2 O s - 33 0.152061 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.154901D-01 Symmetry=a1 - MO Center= -3.6D-16, 2.1D-17, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.375933 5 C s 66 0.371987 5 C s - 51 0.215818 4 C pz 61 -0.191235 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.099620D-01 Symmetry=a1 - MO Center= 2.0D-17, 1.1D-15, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.310379 5 C pz 48 -0.270760 4 C s - 52 -0.242541 4 C s 24 0.220178 2 O s - 38 0.220178 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.439786D-01 Symmetry=b2 - MO Center= -1.5D-16, 4.9D-15, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.375563 5 C py 50 0.217911 4 C py - 75 -0.180514 6 H s 77 0.180514 7 H s - 68 0.171808 5 C py 23 -0.167418 2 O pz - 37 0.167418 3 O pz 24 0.163522 2 O s - 38 -0.163522 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.336842D-01 Symmetry=a1 - MO Center= 1.6D-15, -2.2D-15, 5.3D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.343550 4 C pz 22 -0.302837 2 O py - 36 0.302837 3 O py 65 -0.238659 5 C pz - 24 0.204061 2 O s 38 0.204061 3 O s - 26 -0.176168 2 O py 40 0.176168 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.051135D-01 Symmetry=b1 - MO Center= -8.7D-16, 6.0D-15, 4.1D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365092 4 C px 21 0.302774 2 O px - 35 0.302774 3 O px 25 0.187396 2 O px - 39 0.187396 3 O px 53 0.188171 4 C px - 63 0.173643 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.858067D-01 Symmetry=b2 - MO Center= 4.6D-16, -9.2D-16, 8.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.296549 4 C py 64 -0.273259 5 C py - 22 -0.250939 2 O py 36 -0.250939 3 O py - 23 -0.196276 2 O pz 37 0.196276 3 O pz - 75 0.156830 6 H s 77 -0.156830 7 H s - 26 -0.150400 2 O py 40 -0.150400 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.661072D-01 Symmetry=a1 - MO Center= -3.4D-18, 1.6D-14, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403888 2 O pz 37 0.403888 3 O pz - 27 0.281820 2 O pz 41 0.281820 3 O pz - 65 0.237130 5 C pz 66 -0.228807 5 C s - 6 -0.186181 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.623933D-01 Symmetry=a2 - MO Center= -2.6D-16, -4.1D-15, -4.1D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456513 2 O px 35 -0.456513 3 O px - 25 0.356809 2 O px 39 -0.356809 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.412014D-01 Symmetry=b2 - MO Center= -2.4D-16, -2.0D-14, 7.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.332081 2 O pz 37 0.332081 3 O pz - 22 0.325778 2 O py 36 0.325778 3 O py - 26 0.263273 2 O py 40 0.263273 3 O py - 27 -0.224958 2 O pz 41 0.224958 3 O pz - 54 0.150385 4 C py - - Vector 21 Occ=1.000000D+00 E=-2.302585D-01 Symmetry=b1 - MO Center= 1.2D-16, -3.7D-15, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.548398 5 C px 67 0.466272 5 C px - 21 -0.210153 2 O px 35 -0.210153 3 O px - 25 -0.157606 2 O px 39 -0.157606 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.272104D-03 Symmetry=a1 - MO Center= 1.4D-14, 1.1D-14, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.144735 1 Na s 2 -0.197601 1 Na s - 66 -0.190836 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.001867D-02 Symmetry=b1 - MO Center= -2.2D-15, 4.7D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.019874 1 Na px 49 -0.157299 4 C px - 53 -0.157816 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.107333D-02 Symmetry=b2 - MO Center= -3.2D-17, -4.8D-15, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.089794 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.675158D-02 Symmetry=a1 - MO Center= -1.2D-14, -6.1D-15, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.226933 1 Na pz 10 0.469547 1 Na s - 6 -0.361309 1 Na s 66 -0.244344 5 C s - 9 -0.240592 1 Na pz 24 -0.175937 2 O s - 38 -0.175937 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.227236D-02 Symmetry=b1 - MO Center= 4.4D-18, 9.7D-16, 5.3D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.632710 4 C px 49 0.574228 4 C px - 67 -0.361754 5 C px 25 -0.337106 2 O px - 39 -0.337106 3 O px 21 -0.296061 2 O px - 35 -0.296061 3 O px 11 0.262314 1 Na px - 63 -0.235472 5 C px 7 -0.158005 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.348039D-01 Symmetry=a1 - MO Center= -1.0D-15, 1.7D-15, -3.0D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.964293 1 Na s 10 -1.694412 1 Na s - 9 -0.457357 1 Na pz 13 0.380550 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.540836D-01 Symmetry=a1 - MO Center= -5.9D-17, -6.8D-16, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.805779 5 C s 76 -1.403851 6 H s - 78 -1.403851 7 H s 69 0.691123 5 C pz - 10 0.363359 1 Na s 13 0.249609 1 Na pz - 65 0.246387 5 C pz 6 -0.198715 1 Na s - 62 0.175477 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.700326D-01 Symmetry=b2 - MO Center= -4.6D-17, -2.3D-15, 9.2D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.260450 6 H s 78 -1.260450 7 H s - 68 1.150753 5 C py 8 0.864499 1 Na py - 12 -0.485893 1 Na py 64 0.327972 5 C py - - Vector 30 Occ=0.000000D+00 E= 1.787209D-01 Symmetry=b1 - MO Center= -3.1D-16, -3.3D-18, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.383341 1 Na px 11 -0.860922 1 Na px - 3 -0.222787 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.030795D-01 Symmetry=b2 - MO Center= -4.6D-16, 9.6D-15, -4.5D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.168527 1 Na py 76 -1.035931 6 H s - 78 1.035931 7 H s 68 -0.916625 5 C py - 12 -0.696048 1 Na py 64 -0.275090 5 C py - 4 -0.173967 1 Na py 24 0.165735 2 O s - 38 -0.165735 3 O s 54 0.157065 4 C py - - Vector 32 Occ=0.000000D+00 E= 2.355405D-01 Symmetry=a1 - MO Center= -1.9D-16, -1.6D-14, -8.9D-01, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.504139 1 Na pz 52 1.326716 4 C s - 66 -1.281068 5 C s 6 0.966619 1 Na s - 69 0.931519 5 C pz 55 0.905692 4 C pz - 13 -0.736294 1 Na pz 10 -0.548971 1 Na s - 24 -0.362676 2 O s 38 -0.362676 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.838539D-01 Symmetry=a1 - MO Center= 1.3D-16, 3.1D-17, 9.1D-01, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.919085 4 C s 69 1.914128 5 C pz - 66 -1.521206 5 C s 55 1.121702 4 C pz - 9 -0.697919 1 Na pz 6 -0.442230 1 Na s - 27 -0.358922 2 O pz 41 -0.358922 3 O pz - 76 -0.359699 6 H s 78 -0.359699 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.742300D-01 Symmetry=a1 - MO Center= 3.7D-17, -6.8D-14, 3.8D-03, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.983531 4 C pz 52 -1.359347 4 C s - 66 -1.088659 5 C s 69 1.054900 5 C pz - 24 1.025562 2 O s 38 1.025562 3 O s - 26 0.766532 2 O py 40 -0.766532 3 O py - 51 0.430568 4 C pz 9 0.313319 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.828639D-01 Symmetry=b2 - MO Center= -2.9D-17, 8.9D-14, 6.5D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.571437 4 C py 24 1.539323 2 O s - 38 -1.539323 3 O s 68 -1.017051 5 C py - 76 -0.794573 6 H s 78 0.794573 7 H s - 26 0.491056 2 O py 40 0.491056 3 O py - 27 0.470472 2 O pz 41 -0.470472 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.148792D-01 Symmetry=a2 - MO Center= 8.2D-16, 1.4D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998481 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.201234D-01 Symmetry=b1 - MO Center= -1.7D-15, 3.2D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.968011 1 Na d 1 53 -0.243436 4 C px - 49 0.222643 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.220827D-01 Symmetry=a1 - MO Center= 2.3D-15, -6.1D-15, -1.6D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.924262 1 Na d 2 55 0.731321 4 C pz - 69 0.700303 5 C pz 66 -0.564821 5 C s - 24 0.311737 2 O s 38 0.311737 3 O s - 16 0.263182 1 Na d 0 51 0.247017 4 C pz - 26 0.225210 2 O py 40 -0.225210 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.405952D-01 Symmetry=b1 - MO Center= 5.4D-18, -5.1D-17, 1.9D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.013191 5 C px 63 0.979318 5 C px - 49 0.364742 4 C px 53 -0.249933 4 C px - 11 0.151146 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.178083D+00 Symmetry=a1 - MO Center= -4.9D-17, 1.7D-18, -2.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026681 1 Na s 1 -0.246115 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.111725D+00 Symmetry=a1 - MO Center= 3.5D-15, -7.8D-16, -1.9D+00, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.979504 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.110836D+00 Symmetry=b1 - MO Center= -3.2D-15, 2.8D-17, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995952 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.109863D+00 Symmetry=b2 - MO Center= -1.3D-17, 5.2D-16, -1.9D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994505 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.018572D+00 Symmetry=a1 - MO Center= -1.0D-16, -2.4D-15, 1.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.277494 2 O s 34 0.277494 3 O s - 24 0.273207 2 O s 38 0.273207 3 O s - 48 0.257085 4 C s 5 -0.176824 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.261522D-01 Symmetry=b2 - MO Center= 3.9D-16, 3.2D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.337644 2 O s 38 -0.337644 3 O s - 20 0.330114 2 O s 34 -0.330114 3 O s - 50 -0.255703 4 C py 19 -0.151590 2 O s - 33 0.151590 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.831518D-01 Symmetry=a1 - MO Center= 9.1D-17, -1.2D-15, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355304 5 C s 66 0.307944 5 C s - 51 0.231517 4 C pz 61 -0.181795 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.016991D-01 Symmetry=a1 - MO Center= -1.2D-16, 9.0D-16, 1.2D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.289566 5 C pz 48 0.270869 4 C s - 52 0.232688 4 C s 24 -0.225821 2 O s - 38 -0.225821 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.372215D-01 Symmetry=b2 - MO Center= 9.9D-16, 3.0D-14, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.349208 5 C py 50 0.233512 4 C py - 75 -0.179395 6 H s 77 0.179395 7 H s - 23 -0.178396 2 O pz 37 0.178396 3 O pz - 24 0.176062 2 O s 38 -0.176062 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.296799D-01 Symmetry=a1 - MO Center= -5.1D-16, -2.3D-14, 5.9D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.350078 4 C pz 22 -0.296924 2 O py - 36 0.296924 3 O py 65 -0.240213 5 C pz - 24 0.198388 2 O s 38 0.198388 3 O s - 26 -0.173822 2 O py 40 0.173822 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.906161D-01 Symmetry=b1 - MO Center= 3.6D-16, 1.1D-18, 3.0D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.382091 4 C px 21 0.309781 2 O px - 35 0.309781 3 O px 53 0.207277 4 C px - 25 0.194647 2 O px 39 0.194647 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.819342D-01 Symmetry=b2 - MO Center= 2.1D-16, -4.9D-15, 9.4D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.284986 4 C py 64 -0.282900 5 C py - 22 -0.243573 2 O py 36 -0.243573 3 O py - 23 -0.185385 2 O pz 37 0.185385 3 O pz - 75 0.172578 6 H s 77 -0.172578 7 H s - 76 0.170162 6 H s 78 -0.170162 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.606954D-01 Symmetry=a1 - MO Center= -1.3D-16, 1.6D-14, 2.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403417 2 O pz 37 0.403417 3 O pz - 27 0.281690 2 O pz 41 0.281690 3 O pz - 65 0.233532 5 C pz 66 -0.218440 5 C s - 6 -0.191171 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.463098D-01 Symmetry=a2 - MO Center= -1.2D-15, 9.3D-16, -3.6D-03, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451452 2 O px 35 -0.451452 3 O px - 25 0.361911 2 O px 39 -0.361911 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.389201D-01 Symmetry=b2 - MO Center= -7.8D-16, -1.9D-14, 8.3D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.331175 2 O pz 37 0.331175 3 O pz - 22 0.325276 2 O py 36 0.325276 3 O py - 26 0.263604 2 O py 40 0.263604 3 O py - 27 -0.225061 2 O pz 41 0.225061 3 O pz - 54 0.150293 4 C py - - Vector 21 Occ=0.000000D+00 E=-8.976205D-02 Symmetry=b1 - MO Center= 7.2D-17, -2.6D-15, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.484084 5 C px 63 0.450031 5 C px - 21 -0.217592 2 O px 35 -0.217592 3 O px - 25 -0.186269 2 O px 39 -0.186269 3 O px - 49 0.166908 4 C px - - Vector 22 Occ=0.000000D+00 E=-1.950804D-03 Symmetry=a1 - MO Center= -3.0D-17, -4.3D-16, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.144352 1 Na s 2 -0.197236 1 Na s - 66 -0.180196 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.041087D-02 Symmetry=b1 - MO Center= -4.4D-15, 4.0D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.030620 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.114205D-02 Symmetry=b2 - MO Center= -1.9D-16, 4.1D-15, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.089868 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.746159D-02 Symmetry=a1 - MO Center= 4.2D-15, -6.1D-15, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.231280 1 Na pz 10 0.483881 1 Na s - 6 -0.364059 1 Na s 9 -0.241111 1 Na pz - 66 -0.241326 5 C s 24 -0.178896 2 O s - 38 -0.178896 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.060160D-01 Symmetry=b1 - MO Center= 9.5D-17, 1.3D-15, 7.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.621782 4 C px 49 0.557655 4 C px - 67 -0.491777 5 C px 25 -0.324136 2 O px - 39 -0.324136 3 O px 21 -0.273588 2 O px - 35 -0.273588 3 O px 63 -0.274056 5 C px - 11 0.224098 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.348783D-01 Symmetry=a1 - MO Center= 6.2D-16, 1.3D-16, -3.0D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.963676 1 Na s 10 -1.697708 1 Na s - 9 -0.463620 1 Na pz 13 0.378666 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.652892D-01 Symmetry=a1 - MO Center= -2.9D-16, -3.3D-14, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.708612 5 C s 76 -1.425544 6 H s - 78 -1.425544 7 H s 69 0.816876 5 C pz - 10 0.301799 1 Na s 65 0.261315 5 C pz - 13 0.206752 1 Na pz 62 0.174683 5 C s - 9 0.172266 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.727724D-01 Symmetry=b2 - MO Center= 2.5D-17, 2.5D-14, 5.8D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.187209 6 H s 78 -1.187209 7 H s - 68 1.093488 5 C py 8 0.947858 1 Na py - 12 -0.536459 1 Na py 64 0.307363 5 C py - - Vector 30 Occ=0.000000D+00 E= 1.794557D-01 Symmetry=b1 - MO Center= 2.9D-17, 1.1D-15, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.383973 1 Na px 11 -0.860814 1 Na px - 3 -0.222746 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.052270D-01 Symmetry=b2 - MO Center= 3.0D-16, 1.5D-14, -1.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.130037 6 H s 78 1.130037 7 H s - 8 1.101998 1 Na py 68 -1.008808 5 C py - 12 -0.657600 1 Na py 64 -0.297660 5 C py - 54 0.166673 4 C py 4 -0.163593 1 Na py - 24 0.158188 2 O s 38 -0.158188 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.399704D-01 Symmetry=a1 - MO Center= -7.0D-16, -1.3D-14, -1.1D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.547555 1 Na pz 66 -1.232991 5 C s - 52 1.081446 4 C s 6 1.015878 1 Na s - 13 -0.776617 1 Na pz 55 0.775384 4 C pz - 69 0.707993 5 C pz 10 -0.590776 1 Na s - 24 -0.353010 2 O s 38 -0.353010 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.905266D-01 Symmetry=a1 - MO Center= -1.4D-16, 8.2D-16, 1.1D+00, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.106026 4 C s 69 1.967819 5 C pz - 66 -1.702327 5 C s 55 1.161144 4 C pz - 9 -0.569464 1 Na pz 27 -0.357646 2 O pz - 41 -0.357646 3 O pz 6 -0.344950 1 Na s - 24 -0.291140 2 O s 38 -0.291140 3 O s - - Vector 34 Occ=0.000000D+00 E= 3.751590D-01 Symmetry=a1 - MO Center= -8.3D-17, -2.5D-13, 2.1D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 2.018970 4 C pz 52 -1.275664 4 C s - 66 -1.142860 5 C s 69 1.098065 5 C pz - 24 1.015431 2 O s 38 1.015431 3 O s - 26 0.760294 2 O py 40 -0.760294 3 O py - 51 0.431669 4 C pz 9 0.313812 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.839511D-01 Symmetry=b2 - MO Center= -1.6D-16, 2.6D-13, 6.6D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.582430 4 C py 24 1.545855 2 O s - 38 -1.545855 3 O s 68 -1.043446 5 C py - 76 -0.812524 6 H s 78 0.812524 7 H s - 26 0.491944 2 O py 40 0.491944 3 O py - 27 0.470551 2 O pz 41 -0.470551 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.151781D-01 Symmetry=a2 - MO Center= 7.0D-17, -1.3D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.999065 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.210415D-01 Symmetry=b1 - MO Center= 1.6D-15, 3.9D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.967677 1 Na d 1 53 -0.249210 4 C px - 49 0.225528 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.224146D-01 Symmetry=a1 - MO Center= -9.5D-16, -8.0D-15, -1.6D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.922820 1 Na d 2 55 0.764537 4 C pz - 69 0.717742 5 C pz 66 -0.593068 5 C s - 24 0.322641 2 O s 38 0.322641 3 O s - 16 0.261003 1 Na d 0 51 0.254507 4 C pz - 26 0.233139 2 O py 40 -0.233139 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.478027D-01 Symmetry=b2 - MO Center= -6.0D-17, -2.8D-14, -1.5D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.205972 1 Na d -1 54 -0.954808 4 C py - 8 0.476738 1 Na py 27 -0.430536 2 O pz - 41 0.430536 3 O pz 23 -0.245013 2 O pz - 37 0.245013 3 O pz 76 0.227306 6 H s - 78 -0.227306 7 H s 68 0.200376 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.999 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.993 0.994 0.999 1.000 1.000 1.000 1.000 0.964 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.989 0.987 1.000 0.967 0.998 1.000 0.992 0.973 1.000 0.979 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.992 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.992 1.000 1.000 0.998 1.000 0.998 1.000 0.988 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7546 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.18767590 - - moments of inertia (a.u.) - ------------------ - 706.061116329628 0.000000000000 0.000000000000 - 0.000000000000 554.967887963482 0.000000000000 - 0.000000000000 0.000000000000 151.093228366146 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.327626 -2.367056 0.929462 -0.890031 - - 2 2 0 0 -20.406073 -11.225191 -9.180882 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 -26.382093 -53.130141 -51.945169 78.693217 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.072045 -157.412915 -143.966955 296.307825 - - - Parallel integral file used 29 records with 0 large values - - Line search: - step= 1.00 grad=-1.6D-04 hess= 1.8D-05 energy= -390.213427 mode=restrict - new step= 4.00 predicted energy= -390.213643 - - -------- - Step 6 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.95764876 - 2 o 8.0000 0.00000000 -1.12705388 -0.00761437 - 3 o 8.0000 0.00000000 1.12705388 -0.00761437 - 4 c 6.0000 0.00000000 0.00000000 0.60272131 - 5 c 6.0000 0.00000000 0.00000000 2.06107916 - 6 h 1.0000 0.00000000 -0.94079933 2.60475976 - 7 h 1.0000 0.00000000 0.94079933 2.60475976 - - Atomic Mass - ----------- - - na 22.989800 - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 170.2393722166 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.8761602857 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 4 5 6 - - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.69941975 1.755 - 2 0.00000000 -2.12982302 -0.01438908 1.720 - 3 0.00000000 2.12982302 -0.01438908 1.720 - 4 0.00000000 0.00000000 1.13897811 2.000 - 5 0.00000000 0.00000000 3.89487485 2.000 - 6 0.00000000 -1.77785295 4.92228222 1.300 - 7 0.00000000 1.77785295 4.92228222 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 336.2 - Time prior to 1st pass: 336.2 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3622 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.206D+05 #integrals = 1.264D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19323 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1662099185 -5.60D+02 1.75D-03 2.53D-03 339.5 - 1.75D-03 2.46D-03 - d= 0,ls=0.0,diis 2 -390.1688766404 -2.67D-03 4.69D-04 1.28D-03 340.8 - 4.50D-04 1.22D-03 - d= 0,ls=0.0,diis 3 -390.1693095867 -4.33D-04 1.45D-04 2.93D-04 342.1 - 1.42D-04 2.91D-04 - d= 0,ls=0.0,diis 4 -390.1694027640 -9.32D-05 4.97D-05 5.20D-05 343.4 - 4.84D-05 5.03D-05 - d= 0,ls=0.0,diis 5 -390.1694227114 -1.99D-05 1.19D-05 1.43D-06 344.6 - 1.11D-05 1.27D-06 - d= 0,ls=0.0,diis 6 -390.1694234059 -6.95D-07 2.21D-06 1.96D-08 345.9 - 2.09D-06 1.59D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2102836978 -4.09D-02 1.55D-03 2.30D-03 347.7 - 1.54D-03 2.24D-03 - d= 0,ls=0.0,diis 2 -390.2133365652 -3.05D-03 3.75D-04 8.96D-04 349.6 - 3.59D-04 8.72D-04 - d= 0,ls=0.0,diis 3 -390.2135586413 -2.22D-04 1.45D-04 3.75D-04 351.4 - 1.41D-04 3.68D-04 - d= 0,ls=0.0,diis 4 -390.2136869163 -1.28D-04 4.31D-05 3.51D-05 353.2 - 4.29D-05 3.43D-05 - d= 0,ls=0.0,diis 5 -390.2137016374 -1.47D-05 8.75D-06 8.85D-07 355.0 - 7.93D-06 7.67D-07 - d= 0,ls=0.0,diis 6 -390.2137020563 -4.19D-07 1.75D-06 2.08D-08 356.9 - 1.54D-06 1.78D-08 - - - Total DFT energy = -390.213702056260 - One electron energy = -879.982659005091 - Coulomb energy = 362.495668269643 - Exchange-Corr. energy = -43.341712789456 - Nuclear repulsion energy = 170.239372216621 - - Numeric. integr. density = 41.000000231251 - - Total iterative time = 20.7s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1694234059 - sol phase energy = -390.2137020563 - (electrostatic) solvation energy = 0.0442786503 ( 27.79 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.179255D+00 Symmetry=a1 - MO Center= 4.5D-18, -1.2D-18, -2.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026710 1 Na s 1 -0.246118 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.112681D+00 Symmetry=a1 - MO Center= 1.1D-32, -3.8D-19, -1.9D+00, r^2= 3.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.980163 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.112033D+00 Symmetry=b1 - MO Center= -1.2D-16, -5.5D-18, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995984 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.111029D+00 Symmetry=b2 - MO Center= 2.6D-17, -3.9D-16, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994635 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.022349D+00 Symmetry=a1 - MO Center= -5.4D-17, 5.6D-15, 1.4D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.279348 2 O s 34 0.279348 3 O s - 24 0.273936 2 O s 38 0.273936 3 O s - 48 0.254484 4 C s 5 -0.173514 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.313635D-01 Symmetry=b2 - MO Center= -5.1D-16, -5.1D-15, 1.4D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.338667 2 O s 38 -0.338667 3 O s - 20 0.331858 2 O s 34 -0.331858 3 O s - 50 -0.253335 4 C py 19 -0.152006 2 O s - 33 0.152006 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.157073D-01 Symmetry=a1 - MO Center= -3.5D-16, -5.4D-16, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.375430 5 C s 66 0.371658 5 C s - 51 0.217315 4 C pz 61 -0.191105 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.094614D-01 Symmetry=a1 - MO Center= -4.6D-19, -4.5D-16, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.310597 5 C pz 48 -0.270195 4 C s - 52 -0.240578 4 C s 24 0.219973 2 O s - 38 0.219973 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.441763D-01 Symmetry=b2 - MO Center= -6.5D-16, 3.0D-14, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.375302 5 C py 50 0.217619 4 C py - 75 -0.180360 6 H s 77 0.180360 7 H s - 68 0.171962 5 C py 23 -0.167185 2 O pz - 37 0.167185 3 O pz 24 0.163901 2 O s - 38 -0.163901 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.334045D-01 Symmetry=a1 - MO Center= -5.6D-19, -2.8D-14, 5.4D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.343469 4 C pz 22 -0.302603 2 O py - 36 0.302603 3 O py 65 -0.239026 5 C pz - 24 0.203967 2 O s 38 0.203967 3 O s - 26 -0.176012 2 O py 40 0.176012 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.052288D-01 Symmetry=b1 - MO Center= 1.1D-16, -6.6D-15, 4.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365132 4 C px 21 0.302408 2 O px - 35 0.302408 3 O px 25 0.187132 2 O px - 39 0.187132 3 O px 53 0.188051 4 C px - 63 0.174870 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.855886D-01 Symmetry=b2 - MO Center= -2.8D-16, 7.8D-16, 8.2D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.296397 4 C py 64 -0.272937 5 C py - 22 -0.252565 2 O py 36 -0.252565 3 O py - 23 -0.194442 2 O pz 37 0.194442 3 O pz - 75 0.156862 6 H s 77 -0.156862 7 H s - 26 -0.151777 2 O py 40 -0.151777 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.655387D-01 Symmetry=a1 - MO Center= -1.9D-16, 1.1D-14, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.404118 2 O pz 37 0.404118 3 O pz - 27 0.281983 2 O pz 41 0.281983 3 O pz - 65 0.237036 5 C pz 66 -0.228639 5 C s - 6 -0.185878 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.623922D-01 Symmetry=a2 - MO Center= 1.7D-15, 9.7D-15, 3.4D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456509 2 O px 35 -0.456509 3 O px - 25 0.356793 2 O px 39 -0.356793 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.411497D-01 Symmetry=b2 - MO Center= -6.1D-16, -1.5D-14, 8.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.333773 2 O pz 37 0.333773 3 O pz - 22 0.323679 2 O py 36 0.323679 3 O py - 26 0.261579 2 O py 40 0.261579 3 O py - 27 -0.226262 2 O pz 41 0.226262 3 O pz - 54 0.150581 4 C py - - Vector 21 Occ=1.000000D+00 E=-2.298428D-01 Symmetry=b1 - MO Center= 6.1D-17, -4.3D-15, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.547749 5 C px 67 0.466101 5 C px - 21 -0.211431 2 O px 35 -0.211431 3 O px - 25 -0.158622 2 O px 39 -0.158622 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.452408D-03 Symmetry=a1 - MO Center= 1.0D-16, -8.1D-17, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.141240 1 Na s 2 -0.198090 1 Na s - 66 -0.189055 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.001362D-02 Symmetry=b1 - MO Center= -9.6D-16, 5.5D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.020577 1 Na px 49 -0.154319 4 C px - 53 -0.154762 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.102018D-02 Symmetry=b2 - MO Center= -2.3D-16, 1.1D-14, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.088541 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.681147D-02 Symmetry=a1 - MO Center= -3.7D-16, -1.0D-14, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.226522 1 Na pz 10 0.466799 1 Na s - 6 -0.357678 1 Na s 66 -0.242979 5 C s - 9 -0.237656 1 Na pz 24 -0.177419 2 O s - 38 -0.177419 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.332129D-02 Symmetry=b1 - MO Center= 1.3D-15, 8.9D-16, 5.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.635214 4 C px 49 0.575310 4 C px - 67 -0.364944 5 C px 25 -0.338010 2 O px - 39 -0.338010 3 O px 21 -0.296106 2 O px - 35 -0.296106 3 O px 11 0.255697 1 Na px - 63 -0.235338 5 C px 7 -0.154678 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.344356D-01 Symmetry=a1 - MO Center= -1.2D-15, 2.5D-15, -3.0D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.969533 1 Na s 10 -1.698647 1 Na s - 9 -0.446980 1 Na pz 13 0.376383 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.540210D-01 Symmetry=a1 - MO Center= -1.2D-16, 1.1D-14, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.796310 5 C s 76 -1.401792 6 H s - 78 -1.401792 7 H s 69 0.694583 5 C pz - 10 0.367284 1 Na s 13 0.247660 1 Na pz - 65 0.248526 5 C pz 6 -0.206375 1 Na s - 62 0.174498 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.700310D-01 Symmetry=b2 - MO Center= -2.7D-17, -5.8D-15, 8.7D-01, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.252823 6 H s 78 -1.252823 7 H s - 68 1.145982 5 C py 8 0.874213 1 Na py - 12 -0.493176 1 Na py 64 0.325898 5 C py - 54 -0.151904 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.784065D-01 Symmetry=b1 - MO Center= 8.0D-16, 7.4D-16, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.382727 1 Na px 11 -0.862114 1 Na px - 3 -0.222723 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.026785D-01 Symmetry=b2 - MO Center= -1.4D-16, -4.3D-15, -4.1D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.157733 1 Na py 76 -1.050680 6 H s - 78 1.050680 7 H s 68 -0.933088 5 C py - 12 -0.692359 1 Na py 64 -0.278609 5 C py - 4 -0.173072 1 Na py 54 0.166262 4 C py - 24 0.165343 2 O s 38 -0.165343 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.357881D-01 Symmetry=a1 - MO Center= -1.8D-16, -1.0D-14, -1.0D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.518718 1 Na pz 52 1.254704 4 C s - 66 -1.245242 5 C s 6 0.960594 1 Na s - 69 0.874958 5 C pz 55 0.868601 4 C pz - 13 -0.747145 1 Na pz 10 -0.546569 1 Na s - 24 -0.349713 2 O s 38 -0.349713 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.846669D-01 Symmetry=a1 - MO Center= 2.2D-16, -8.4D-16, 1.0D+00, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.999204 4 C s 69 1.961976 5 C pz - 66 -1.610324 5 C s 55 1.171328 4 C pz - 9 -0.640671 1 Na pz 6 -0.390855 1 Na s - 27 -0.355852 2 O pz 41 -0.355852 3 O pz - 76 -0.344308 6 H s 78 -0.344308 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.727890D-01 Symmetry=a1 - MO Center= -3.3D-16, -9.6D-14, 3.6D-03, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.974710 4 C pz 52 -1.349061 4 C s - 66 -1.094653 5 C s 69 1.049431 5 C pz - 24 1.021840 2 O s 38 1.021840 3 O s - 26 0.763650 2 O py 40 -0.763650 3 O py - 51 0.427909 4 C pz 9 0.308001 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.838700D-01 Symmetry=b2 - MO Center= -2.7D-17, 1.1D-13, 6.3D-01, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.592316 4 C py 24 1.552321 2 O s - 38 -1.552321 3 O s 68 -1.028111 5 C py - 76 -0.792074 6 H s 78 0.792074 7 H s - 26 0.496196 2 O py 40 0.496196 3 O py - 27 0.469332 2 O pz 41 -0.469332 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.144214D-01 Symmetry=a2 - MO Center= 5.5D-16, 4.1D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.997903 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.190957D-01 Symmetry=b1 - MO Center= 2.6D-15, 3.2D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.966141 1 Na d 1 53 -0.244149 4 C px - 49 0.222183 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.215975D-01 Symmetry=a1 - MO Center= -1.6D-15, -1.3D-14, -1.6D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.924396 1 Na d 2 55 0.720503 4 C pz - 69 0.690945 5 C pz 66 -0.561056 5 C s - 24 0.309074 2 O s 38 0.309074 3 O s - 16 0.258513 1 Na d 0 51 0.246375 4 C pz - 26 0.226454 2 O py 40 -0.226454 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.406387D-01 Symmetry=b1 - MO Center= 8.7D-17, 2.5D-17, 1.9D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.013374 5 C px 63 0.979231 5 C px - 49 0.363545 4 C px 53 -0.249378 4 C px - 11 0.150563 1 Na px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.179253D+00 Symmetry=a1 - MO Center= -6.7D-17, -1.0D-19, -2.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026710 1 Na s 1 -0.246118 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.112598D+00 Symmetry=a1 - MO Center= 5.7D-15, -1.0D-15, -1.9D+00, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.981220 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.111998D+00 Symmetry=b1 - MO Center= -5.3D-15, 3.8D-17, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.995981 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.111030D+00 Symmetry=b2 - MO Center= -3.7D-17, 7.0D-16, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994686 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.018587D+00 Symmetry=a1 - MO Center= 8.8D-17, 9.0D-15, 1.4D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.277746 2 O s 34 0.277746 3 O s - 24 0.273274 2 O s 38 0.273274 3 O s - 48 0.257665 4 C s 5 -0.167577 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.264574D-01 Symmetry=b2 - MO Center= -6.9D-16, -9.0D-15, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.337186 2 O s 38 -0.337186 3 O s - 20 0.329991 2 O s 34 -0.329991 3 O s - 50 -0.256272 4 C py 19 -0.151527 2 O s - 33 0.151527 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.834597D-01 Symmetry=a1 - MO Center= 2.9D-16, 1.1D-15, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.354867 5 C s 66 0.307731 5 C s - 51 0.233022 4 C pz 61 -0.181695 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.011409D-01 Symmetry=a1 - MO Center= -4.5D-17, 7.6D-15, 1.2D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.289636 5 C pz 48 0.270349 4 C s - 52 0.230488 4 C s 24 -0.225656 2 O s - 38 -0.225656 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.374124D-01 Symmetry=b2 - MO Center= 1.9D-16, 1.9D-14, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.349276 5 C py 50 0.232910 4 C py - 75 -0.179397 6 H s 77 0.179397 7 H s - 23 -0.177878 2 O pz 37 0.177878 3 O pz - 24 0.176257 2 O s 38 -0.176257 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.293688D-01 Symmetry=a1 - MO Center= -1.8D-17, -1.6D-14, 6.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.349911 4 C pz 22 -0.296543 2 O py - 36 0.296543 3 O py 65 -0.240739 5 C pz - 24 0.198305 2 O s 38 0.198305 3 O s - 26 -0.173564 2 O py 40 0.173564 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.905526D-01 Symmetry=b1 - MO Center= -5.4D-16, 1.6D-15, 3.1D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.382318 4 C px 21 0.309456 2 O px - 35 0.309456 3 O px 53 0.207428 4 C px - 25 0.194441 2 O px 39 0.194441 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.817121D-01 Symmetry=b2 - MO Center= 4.1D-30, -1.1D-14, 9.4D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.285097 4 C py 64 -0.282226 5 C py - 22 -0.245296 2 O py 36 -0.245296 3 O py - 23 -0.183731 2 O pz 37 0.183731 3 O pz - 75 0.172404 6 H s 77 -0.172404 7 H s - 76 0.170519 6 H s 78 -0.170519 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.601068D-01 Symmetry=a1 - MO Center= -4.4D-16, 2.0D-14, 2.0D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403595 2 O pz 37 0.403595 3 O pz - 27 0.281816 2 O pz 41 0.281816 3 O pz - 65 0.233483 5 C pz 66 -0.218347 5 C s - 6 -0.190880 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.461003D-01 Symmetry=a2 - MO Center= 1.9D-15, -3.1D-15, 3.8D-03, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451379 2 O px 35 -0.451379 3 O px - 25 0.361970 2 O px 39 -0.361970 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.388338D-01 Symmetry=b2 - MO Center= -1.6D-15, -2.3D-14, 9.1D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.332848 2 O pz 37 0.332848 3 O pz - 22 0.323172 2 O py 36 0.323172 3 O py - 26 0.261913 2 O py 40 0.261913 3 O py - 27 -0.226363 2 O pz 41 0.226363 3 O pz - 54 0.150481 4 C py - - Vector 21 Occ=0.000000D+00 E=-8.956137D-02 Symmetry=b1 - MO Center= 1.8D-16, -6.0D-16, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.484143 5 C px 63 0.450054 5 C px - 21 -0.218469 2 O px 35 -0.218469 3 O px - 25 -0.187032 2 O px 39 -0.187032 3 O px - 49 0.166410 4 C px - - Vector 22 Occ=0.000000D+00 E=-2.131044D-03 Symmetry=a1 - MO Center= 1.9D-16, -2.1D-16, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.140871 1 Na s 2 -0.197732 1 Na s - 66 -0.178639 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.039850D-02 Symmetry=b1 - MO Center= -1.7D-16, 6.2D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.030735 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.108804D-02 Symmetry=b2 - MO Center= 3.9D-17, 1.1D-14, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.088617 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.751450D-02 Symmetry=a1 - MO Center= -1.6D-15, -8.4D-15, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.230862 1 Na pz 10 0.480935 1 Na s - 6 -0.360447 1 Na s 66 -0.240007 5 C s - 9 -0.238250 1 Na pz 24 -0.180348 2 O s - 38 -0.180348 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.070729D-01 Symmetry=b1 - MO Center= -9.0D-16, 1.7D-15, 7.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.624258 4 C px 49 0.558466 4 C px - 67 -0.494151 5 C px 25 -0.325202 2 O px - 39 -0.325202 3 O px 21 -0.273760 2 O px - 35 -0.273760 3 O px 63 -0.273258 5 C px - 11 0.218891 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.345113D-01 Symmetry=a1 - MO Center= 2.1D-15, -1.2D-15, -3.0D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.969389 1 Na s 10 -1.702457 1 Na s - 9 -0.453094 1 Na pz 13 0.374171 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.651799D-01 Symmetry=a1 - MO Center= -3.5D-16, 2.0D-16, 2.3D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.700094 5 C s 76 -1.422975 6 H s - 78 -1.422975 7 H s 69 0.818455 5 C pz - 10 0.304964 1 Na s 65 0.262876 5 C pz - 13 0.205782 1 Na pz 62 0.173907 5 C s - 9 0.168964 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.727202D-01 Symmetry=b2 - MO Center= 3.9D-16, 2.6D-15, 5.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.177548 6 H s 78 -1.177548 7 H s - 68 1.086649 5 C py 8 0.957757 1 Na py - 12 -0.544013 1 Na py 64 0.304762 5 C py - - Vector 30 Occ=0.000000D+00 E= 1.791362D-01 Symmetry=b1 - MO Center= 8.3D-16, -9.5D-18, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.383415 1 Na px 11 -0.862045 1 Na px - 3 -0.222696 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.048732D-01 Symmetry=b2 - MO Center= -1.9D-16, 2.8D-15, -7.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.145448 6 H s 78 1.145448 7 H s - 8 1.089645 1 Na py 68 -1.026157 5 C py - 12 -0.652909 1 Na py 64 -0.301309 5 C py - 54 0.176513 4 C py 4 -0.162430 1 Na py - 24 0.158150 2 O s 38 -0.158150 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.398820D-01 Symmetry=a1 - MO Center= -4.7D-16, -1.3D-14, -1.2D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.555631 1 Na pz 66 -1.190953 5 C s - 52 1.012133 4 C s 6 1.003747 1 Na s - 13 -0.783344 1 Na pz 55 0.739657 4 C pz - 69 0.656458 5 C pz 10 -0.584149 1 Na s - 24 -0.338880 2 O s 38 -0.338880 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.915426D-01 Symmetry=a1 - MO Center= 2.2D-17, -4.8D-17, 1.2D+00, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.176557 4 C s 69 2.005322 5 C pz - 66 -1.782342 5 C s 55 1.201491 4 C pz - 9 -0.517772 1 Na pz 27 -0.354105 2 O pz - 41 -0.354105 3 O pz 24 -0.308470 2 O s - 38 -0.308470 3 O s 6 -0.298231 1 Na s - - Vector 34 Occ=0.000000D+00 E= 3.737324D-01 Symmetry=a1 - MO Center= -7.2D-17, -1.5D-13, 2.2D-02, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 2.012364 4 C pz 52 -1.260623 4 C s - 66 -1.152449 5 C s 69 1.095568 5 C pz - 24 1.011247 2 O s 38 1.011247 3 O s - 26 0.757106 2 O py 40 -0.757106 3 O py - 51 0.429129 4 C pz 9 0.308545 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.849490D-01 Symmetry=b2 - MO Center= -4.4D-17, 1.6D-13, 6.3D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.603096 4 C py 24 1.558770 2 O s - 38 -1.558770 3 O s 68 -1.053894 5 C py - 76 -0.809508 6 H s 78 0.809508 7 H s - 26 0.497038 2 O py 40 0.497038 3 O py - 27 0.469357 2 O pz 41 -0.469357 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.147118D-01 Symmetry=a2 - MO Center= -3.1D-16, 3.8D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998477 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.200055D-01 Symmetry=b1 - MO Center= -2.6D-15, 3.9D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.965833 1 Na d 1 53 -0.249866 4 C px - 49 0.224931 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.219280D-01 Symmetry=a1 - MO Center= 3.2D-15, -7.9D-15, -1.6D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.922925 1 Na d 2 55 0.754011 4 C pz - 69 0.709098 5 C pz 66 -0.590070 5 C s - 24 0.319606 2 O s 38 0.319606 3 O s - 16 0.256451 1 Na d 0 51 0.253684 4 C pz - 26 0.234138 2 O py 40 -0.234138 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.453533D-01 Symmetry=b2 - MO Center= 3.9D-17, -2.7D-14, -1.5D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.191082 1 Na d -1 54 -0.990163 4 C py - 8 0.457890 1 Na py 27 -0.426675 2 O pz - 41 0.426675 3 O pz 23 -0.247209 2 O pz - 37 0.247209 3 O pz 76 0.237555 6 H s - 78 -0.237555 7 H s 68 0.220582 5 C py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.999 0.999 0.993 0.999 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.994 0.995 0.999 1.000 1.000 1.000 1.000 0.964 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.994 0.993 1.000 0.967 0.998 1.000 0.993 0.972 1.000 0.978 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.993 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.993 1.000 1.000 0.998 1.000 0.998 1.000 0.988 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7546 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.18743552 - - moments of inertia (a.u.) - ------------------ - 709.718991087036 0.000000000000 0.000000000000 - 0.000000000000 558.237506522643 0.000000000000 - 0.000000000000 0.000000000000 151.481484564393 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.366142 -2.390147 0.900165 -0.876160 - - 2 2 0 0 -20.400048 -11.220266 -9.179782 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 -26.384961 -53.239703 -52.045117 78.899859 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.958637 -158.088263 -144.678110 297.807735 - - - Parallel integral file used 29 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = open shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 na 0.000000 0.000000 -3.699420 0.000000 0.000000 0.005534 - 2 o 0.000000 -2.129823 -0.014389 0.000000 0.000148 -0.004842 - 3 o 0.000000 2.129823 -0.014389 0.000000 -0.000148 -0.004842 - 4 c 0.000000 0.000000 1.138978 0.000000 0.000000 0.007890 - 5 c 0.000000 0.000000 3.894875 0.000000 0.000000 -0.003276 - 6 h 0.000000 -1.777853 4.922282 0.000000 -0.000543 -0.000233 - 7 h 0.000000 1.777853 4.922282 0.000000 0.000543 -0.000233 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.55 | 9.16 | - ---------------------------------------- - | WALL | 0.55 | 9.17 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -390.21370206 -4.2D-04 0.00374 0.00094 0.00890 0.02677 370.7 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.25231 -0.00193 - 2 Stretch 1 3 2.25231 -0.00193 - 3 Stretch 1 4 2.56037 -0.00114 - 4 Stretch 2 4 1.28170 0.00117 - 5 Stretch 3 4 1.28170 0.00117 - 6 Stretch 4 5 1.45836 -0.00374 - 7 Stretch 5 6 1.08660 0.00035 - 8 Stretch 5 7 1.08660 0.00035 - 9 Bend 1 2 4 88.41050 -0.00002 - 10 Bend 1 3 4 88.41050 -0.00002 - 11 Bend 1 4 2 61.56304 -0.00076 - 12 Bend 1 4 3 61.56304 -0.00076 - 13 Bend 2 1 3 60.05292 0.00157 - 14 Bend 2 1 4 30.02646 0.00079 - 15 Bend 2 4 3 123.12608 -0.00153 - 16 Bend 2 4 5 118.43696 0.00076 - 17 Bend 3 1 4 30.02646 0.00079 - 18 Bend 3 4 5 118.43696 0.00076 - 19 Bend 4 5 6 120.02328 -0.00017 - 20 Bend 4 5 7 120.02328 -0.00017 - 21 Bend 6 5 7 119.95343 0.00034 - 22 Torsion 1 2 4 3 0.00000 0.00000 - 23 Torsion 1 2 4 5 180.00000 0.00000 - 24 Torsion 1 3 4 2 0.00000 0.00000 - 25 Torsion 1 3 4 5 180.00000 0.00000 - 26 Torsion 2 1 3 4 0.00000 0.00000 - 27 Torsion 2 1 4 3 180.00000 0.00000 - 28 Torsion 2 1 5 6 0.00000 0.00000 - 29 Torsion 2 1 5 7 180.00000 0.00000 - 30 Torsion 2 4 1 3 180.00000 0.00000 - 31 Torsion 2 4 5 6 0.00000 0.00000 - 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 - 34 Torsion 3 1 5 6 180.00000 0.00000 - 35 Torsion 3 1 5 7 0.00000 0.00000 - 36 Torsion 3 4 5 6 180.00000 0.00000 - 37 Torsion 3 4 5 7 0.00000 0.00000 - 38 Torsion 1 4 6 5 180.00000 0.00000 - 39 Torsion 1 4 7 5 180.00000 0.00000 - - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.72632507 1.755 - 2 0.00000000 -2.13176954 -0.00653438 1.720 - 3 0.00000000 2.13176954 -0.00653438 1.720 - 4 0.00000000 0.00000000 1.13645285 2.000 - 5 0.00000000 0.00000000 3.89914431 2.000 - 6 0.00000000 -1.77663257 4.92700808 1.300 - 7 0.00000000 1.77663257 4.92700808 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 368.6 - Time prior to 1st pass: 368.6 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3622 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.206D+05 #integrals = 1.263D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19323 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1657966136 -5.60D+02 1.77D-03 2.60D-03 372.0 - 1.76D-03 2.50D-03 - d= 0,ls=0.0,diis 2 -390.1685333712 -2.74D-03 4.74D-04 1.27D-03 373.3 - 4.57D-04 1.22D-03 - d= 0,ls=0.0,diis 3 -390.1689815361 -4.48D-04 1.45D-04 2.77D-04 374.5 - 1.39D-04 2.69D-04 - d= 0,ls=0.0,diis 4 -390.1690682240 -8.67D-05 4.91D-05 5.21D-05 375.8 - 4.95D-05 5.21D-05 - d= 0,ls=0.0,diis 5 -390.1690882249 -2.00D-05 1.26D-05 1.65D-06 377.1 - 1.14D-05 1.42D-06 - d= 0,ls=0.0,diis 6 -390.1690890135 -7.89D-07 2.47D-06 1.89D-08 378.3 - 2.15D-06 1.77D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2104081646 -4.13D-02 1.56D-03 2.32D-03 380.2 - 1.55D-03 2.27D-03 - d= 0,ls=0.0,diis 2 -390.2135230813 -3.11D-03 3.77D-04 9.18D-04 382.0 - 3.61D-04 8.93D-04 - d= 0,ls=0.0,diis 3 -390.2137536816 -2.31D-04 1.46D-04 3.75D-04 383.8 - 1.41D-04 3.69D-04 - d= 0,ls=0.0,diis 4 -390.2138820783 -1.28D-04 4.36D-05 3.59D-05 385.6 - 4.33D-05 3.51D-05 - d= 0,ls=0.0,diis 5 -390.2138971049 -1.50D-05 8.85D-06 8.98D-07 387.4 - 7.99D-06 7.76D-07 - d= 0,ls=0.0,diis 6 -390.2138975331 -4.28D-07 1.72D-06 2.06D-08 389.2 - 1.56D-06 1.81D-08 - - - Total DFT energy = -390.213897533090 - One electron energy = -879.197981210774 - Coulomb energy = 362.098512611972 - Exchange-Corr. energy = -43.340658580076 - Nuclear repulsion energy = 169.845421687260 - - Numeric. integr. density = 40.999998937494 - - Total iterative time = 20.6s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1690890135 - sol phase energy = -390.2138975331 - (electrostatic) solvation energy = 0.0448085196 ( 28.12 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.180520D+00 Symmetry=a1 - MO Center= 1.3D-17, -3.2D-18, -2.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026738 1 Na s 1 -0.246122 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.113681D+00 Symmetry=a1 - MO Center= -1.3D-15, 5.7D-16, -1.9D+00, r^2= 3.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.981724 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.113284D+00 Symmetry=b1 - MO Center= 1.3D-15, 3.9D-18, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.996013 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.112293D+00 Symmetry=b2 - MO Center= -3.0D-17, -5.1D-16, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994807 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.022795D+00 Symmetry=a1 - MO Center= -2.1D-18, -5.6D-17, 1.4D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.279767 2 O s 34 0.279767 3 O s - 24 0.273865 2 O s 38 0.273865 3 O s - 48 0.255053 4 C s 5 -0.165016 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.322211D-01 Symmetry=b2 - MO Center= -3.4D-32, 5.0D-16, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.337881 2 O s 38 -0.337881 3 O s - 20 0.331701 2 O s 34 -0.331701 3 O s - 50 -0.254484 4 C py 19 -0.151929 2 O s - 33 0.151929 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.143883D-01 Symmetry=a1 - MO Center= 2.4D-16, -4.2D-16, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.375684 5 C s 66 0.372072 5 C s - 51 0.216165 4 C pz 61 -0.191237 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.089467D-01 Symmetry=a1 - MO Center= -4.7D-17, 2.1D-15, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.309192 5 C pz 48 -0.270510 4 C s - 52 -0.240327 4 C s 24 0.221163 2 O s - 38 0.221163 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.435904D-01 Symmetry=b2 - MO Center= -8.2D-17, 8.1D-15, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.374107 5 C py 50 0.218068 4 C py - 75 -0.179920 6 H s 77 0.179920 7 H s - 68 0.171674 5 C py 23 -0.167594 2 O pz - 37 0.167594 3 O pz 24 0.164473 2 O s - 38 -0.164473 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.332393D-01 Symmetry=a1 - MO Center= -1.1D-15, -1.0D-14, 5.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.343503 4 C pz 22 -0.302198 2 O py - 36 0.302198 3 O py 65 -0.238953 5 C pz - 24 0.203274 2 O s 38 0.203274 3 O s - 26 -0.175738 2 O py 40 0.175738 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.051707D-01 Symmetry=b1 - MO Center= 2.8D-16, 2.7D-15, 4.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365201 4 C px 21 0.302987 2 O px - 35 0.302987 3 O px 25 0.187443 2 O px - 39 0.187443 3 O px 53 0.188062 4 C px - 63 0.173280 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.858654D-01 Symmetry=b2 - MO Center= -2.1D-16, 3.5D-15, 8.3D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.295698 4 C py 64 -0.274076 5 C py - 22 -0.253629 2 O py 36 -0.253629 3 O py - 23 -0.191882 2 O pz 37 0.191882 3 O pz - 75 0.157297 6 H s 77 -0.157297 7 H s - 26 -0.152560 2 O py 40 -0.152560 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.647374D-01 Symmetry=a1 - MO Center= 3.0D-18, 1.7D-14, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403794 2 O pz 37 0.403794 3 O pz - 27 0.281780 2 O pz 41 0.281780 3 O pz - 65 0.239071 5 C pz 66 -0.229680 5 C s - 6 -0.185138 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.623867D-01 Symmetry=a2 - MO Center= 1.6D-16, 5.0D-15, 7.7D-03, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456499 2 O px 35 -0.456499 3 O px - 25 0.356759 2 O px 39 -0.356759 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.413713D-01 Symmetry=b2 - MO Center= -3.5D-17, -2.1D-14, 9.2D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.335645 2 O pz 37 0.335645 3 O pz - 22 0.321390 2 O py 36 0.321390 3 O py - 26 0.259568 2 O py 40 0.259568 3 O py - 27 -0.227795 2 O pz 41 0.227795 3 O pz - - Vector 21 Occ=1.000000D+00 E=-2.292066D-01 Symmetry=b1 - MO Center= -8.8D-17, -9.0D-15, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.548580 5 C px 67 0.467583 5 C px - 21 -0.209998 2 O px 35 -0.209998 3 O px - 25 -0.157626 2 O px 39 -0.157626 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.626793D-03 Symmetry=a1 - MO Center= 1.6D-16, 2.0D-16, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.137058 1 Na s 2 -0.198557 1 Na s - 66 -0.187580 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.000675D-02 Symmetry=b1 - MO Center= 4.3D-15, 5.4D-16, -1.9D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.020804 1 Na px 49 -0.152255 4 C px - 53 -0.152285 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.097936D-02 Symmetry=b2 - MO Center= -1.6D-16, -6.4D-15, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.087286 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.690609D-02 Symmetry=a1 - MO Center= -4.2D-15, 6.2D-15, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.226160 1 Na pz 10 0.464592 1 Na s - 6 -0.354273 1 Na s 66 -0.243761 5 C s - 9 -0.234845 1 Na pz 24 -0.178868 2 O s - 38 -0.178868 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.392166D-02 Symmetry=b1 - MO Center= 4.0D-16, 9.6D-16, 5.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.635684 4 C px 49 0.575890 4 C px - 67 -0.362137 5 C px 25 -0.339681 2 O px - 39 -0.339681 3 O px 21 -0.297129 2 O px - 35 -0.297129 3 O px 11 0.251032 1 Na px - 63 -0.233622 5 C px 7 -0.152464 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.340423D-01 Symmetry=a1 - MO Center= -4.9D-16, 1.1D-15, -3.0D+00, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.975731 1 Na s 10 -1.704513 1 Na s - 9 -0.435914 1 Na pz 13 0.370941 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.542619D-01 Symmetry=a1 - MO Center= -1.0D-16, -1.7D-14, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.802814 5 C s 76 -1.402972 6 H s - 78 -1.402972 7 H s 69 0.692846 5 C pz - 10 0.366496 1 Na s 13 0.246943 1 Na pz - 65 0.248162 5 C pz 6 -0.208847 1 Na s - 62 0.174520 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.704814D-01 Symmetry=b2 - MO Center= 1.2D-16, 1.6D-14, 7.9D-01, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.238005 6 H s 78 -1.238005 7 H s - 68 1.132291 5 C py 8 0.892375 1 Na py - 12 -0.505899 1 Na py 64 0.321826 5 C py - 54 -0.150747 4 C py - - Vector 30 Occ=0.000000D+00 E= 1.781019D-01 Symmetry=b1 - MO Center= -6.3D-16, 1.8D-15, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.382010 1 Na px 11 -0.863256 1 Na px - 3 -0.222627 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.023489D-01 Symmetry=b2 - MO Center= -5.0D-16, 5.3D-15, -3.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140205 1 Na py 76 -1.073748 6 H s - 78 1.073748 7 H s 68 -0.954817 5 C py - 12 -0.684409 1 Na py 64 -0.284215 5 C py - 54 0.173821 4 C py 4 -0.171105 1 Na py - 24 0.163884 2 O s 38 -0.163884 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.350242D-01 Symmetry=a1 - MO Center= 3.6D-16, -1.1D-14, -1.0D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.514650 1 Na pz 52 1.227796 4 C s - 66 -1.215909 5 C s 6 0.938009 1 Na s - 69 0.856255 5 C pz 55 0.850087 4 C pz - 13 -0.748055 1 Na pz 10 -0.534368 1 Na s - 24 -0.340218 2 O s 38 -0.340218 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.837908D-01 Symmetry=a1 - MO Center= -9.6D-17, 7.7D-16, 1.0D+00, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.987901 4 C s 69 1.960510 5 C pz - 66 -1.604462 5 C s 55 1.178107 4 C pz - 9 -0.626282 1 Na pz 6 -0.372621 1 Na s - 27 -0.354209 2 O pz 41 -0.354209 3 O pz - 76 -0.344602 6 H s 78 -0.344602 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.717231D-01 Symmetry=a1 - MO Center= -1.9D-16, -1.1D-13, -2.1D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.948391 4 C pz 52 -1.378854 4 C s - 66 -1.064104 5 C s 24 1.020511 2 O s - 38 1.020511 3 O s 69 1.019541 5 C pz - 26 0.761414 2 O py 40 -0.761414 3 O py - 51 0.423880 4 C pz 9 0.301225 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.847524D-01 Symmetry=b2 - MO Center= -2.0D-17, 1.2D-13, 6.1D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.603281 4 C py 24 1.562526 2 O s - 38 -1.562526 3 O s 68 -1.018046 5 C py - 76 -0.783194 6 H s 78 0.783194 7 H s - 26 0.499665 2 O py 40 0.499665 3 O py - 27 0.466710 2 O pz 41 -0.466710 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.139764D-01 Symmetry=a2 - MO Center= 5.9D-16, -1.0D-15, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.997368 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.180456D-01 Symmetry=b1 - MO Center= 4.0D-15, 3.7D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.964385 1 Na d 1 53 -0.244518 4 C px - 49 0.221446 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.214025D-01 Symmetry=a1 - MO Center= -3.0D-15, -1.2D-14, -1.6D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.924179 1 Na d 2 55 0.722481 4 C pz - 69 0.683724 5 C pz 66 -0.551890 5 C s - 24 0.315920 2 O s 38 0.315920 3 O s - 16 0.251516 1 Na d 0 51 0.249305 4 C pz - 26 0.234320 2 O py 40 -0.234320 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.410044D-01 Symmetry=b1 - MO Center= 3.1D-17, 1.7D-16, 1.9D+00, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 -1.011898 5 C px 63 0.979179 5 C px - 49 0.365061 4 C px 53 -0.251393 4 C px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.180519D+00 Symmetry=a1 - MO Center= -9.8D-18, 7.1D-18, -2.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026739 1 Na s 1 -0.246122 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.113609D+00 Symmetry=a1 - MO Center= 2.6D-16, -2.7D-16, -1.9D+00, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.982659 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.113252D+00 Symmetry=b1 - MO Center= -2.7D-16, 1.1D-17, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.996011 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.112294D+00 Symmetry=b2 - MO Center= 2.5D-17, 4.7D-16, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994852 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.019084D+00 Symmetry=a1 - MO Center= 3.4D-17, -3.3D-16, 1.4D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.278156 2 O s 34 0.278156 3 O s - 24 0.273197 2 O s 38 0.273197 3 O s - 48 0.258190 4 C s 5 -0.159493 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.273971D-01 Symmetry=b2 - MO Center= 1.6D-17, 7.9D-17, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.336405 2 O s 38 -0.336405 3 O s - 20 0.329856 2 O s 34 -0.329856 3 O s - 50 -0.257382 4 C py 19 -0.151456 2 O s - 33 0.151456 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.820571D-01 Symmetry=a1 - MO Center= -7.9D-17, -1.9D-15, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355071 5 C s 66 0.307934 5 C s - 51 0.231979 4 C pz 61 -0.181787 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.007097D-01 Symmetry=a1 - MO Center= -1.3D-16, 3.3D-15, 1.2D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.288229 5 C pz 48 0.270723 4 C s - 52 0.230341 4 C s 24 -0.226773 2 O s - 38 -0.226773 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.368543D-01 Symmetry=b2 - MO Center= -2.3D-16, 1.6D-14, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.347633 5 C py 50 0.233717 4 C py - 23 -0.178438 2 O pz 37 0.178438 3 O pz - 75 -0.178675 6 H s 77 0.178675 7 H s - 24 0.176966 2 O s 38 -0.176966 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.292272D-01 Symmetry=a1 - MO Center= -2.1D-16, -9.5D-15, 6.0D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.349949 4 C pz 22 -0.296041 2 O py - 36 0.296041 3 O py 65 -0.240611 5 C pz - 24 0.197546 2 O s 38 0.197546 3 O s - 26 -0.173196 2 O py 40 0.173196 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.907130D-01 Symmetry=b1 - MO Center= 3.6D-19, 1.7D-15, 3.1D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.382245 4 C px 21 0.309912 2 O px - 35 0.309912 3 O px 53 0.207189 4 C px - 25 0.194634 2 O px 39 0.194634 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.819674D-01 Symmetry=b2 - MO Center= 8.1D-16, -3.2D-15, 9.6D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.284028 4 C py 64 -0.283737 5 C py - 22 -0.246102 2 O py 36 -0.246102 3 O py - 23 -0.180898 2 O pz 37 0.180898 3 O pz - 75 0.173090 6 H s 77 -0.173090 7 H s - 76 0.171352 6 H s 78 -0.171352 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.592678D-01 Symmetry=a1 - MO Center= -6.4D-17, 1.9D-14, 2.1D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403253 2 O pz 37 0.403253 3 O pz - 27 0.281596 2 O pz 41 0.281596 3 O pz - 65 0.235407 5 C pz 66 -0.219085 5 C s - 6 -0.190174 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.463273D-01 Symmetry=a2 - MO Center= -7.6D-16, -1.8D-15, 8.1D-03, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451435 2 O px 35 -0.451435 3 O px - 25 0.361875 2 O px 39 -0.361875 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.390916D-01 Symmetry=b2 - MO Center= -1.7D-17, -2.4D-14, 9.6D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.334717 2 O pz 37 0.334717 3 O pz - 22 0.320890 2 O py 36 0.320890 3 O py - 26 0.259882 2 O py 40 0.259882 3 O py - 27 -0.227894 2 O pz 41 0.227894 3 O pz - - Vector 21 Occ=0.000000D+00 E=-8.848187D-02 Symmetry=b1 - MO Center= 9.1D-17, 2.8D-17, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.486105 5 C px 63 0.450489 5 C px - 21 -0.217522 2 O px 35 -0.217522 3 O px - 25 -0.186518 2 O px 39 -0.186518 3 O px - 49 0.165269 4 C px - - Vector 22 Occ=0.000000D+00 E=-2.303043D-03 Symmetry=a1 - MO Center= -7.3D-15, 6.9D-15, -2.3D+00, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.136786 1 Na s 2 -0.198208 1 Na s - 66 -0.177105 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.037430D-02 Symmetry=b1 - MO Center= 9.5D-15, 4.2D-16, -2.0D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.030495 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.104533D-02 Symmetry=b2 - MO Center= -3.0D-16, -7.5D-16, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.087361 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.760185D-02 Symmetry=a1 - MO Center= -1.1D-15, -7.2D-15, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.230503 1 Na pz 10 0.478499 1 Na s - 6 -0.357051 1 Na s 66 -0.240565 5 C s - 9 -0.235534 1 Na pz 24 -0.181718 2 O s - 38 -0.181718 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.074441D-01 Symmetry=b1 - MO Center= 1.3D-16, 3.8D-17, 7.8D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.624506 4 C px 49 0.559164 4 C px - 67 -0.491414 5 C px 25 -0.326796 2 O px - 39 -0.326796 3 O px 21 -0.274821 2 O px - 35 -0.274821 3 O px 63 -0.271747 5 C px - 11 0.215111 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.341189D-01 Symmetry=a1 - MO Center= -1.5D-15, 9.2D-16, -3.0D+00, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.975615 1 Na s 10 -1.708135 1 Na s - 9 -0.441867 1 Na pz 13 0.368866 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.654554D-01 Symmetry=a1 - MO Center= -3.0D-16, -2.8D-14, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.707664 5 C s 76 -1.424359 6 H s - 78 -1.424359 7 H s 69 0.816533 5 C pz - 10 0.305532 1 Na s 65 0.262572 5 C pz - 13 0.204578 1 Na pz 62 0.173860 5 C s - 9 0.165461 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.730984D-01 Symmetry=b2 - MO Center= -6.8D-16, 2.6D-14, 4.3D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.158430 6 H s 78 -1.158430 7 H s - 68 1.068930 5 C py 8 0.976969 1 Na py - 12 -0.557522 1 Na py 64 0.299589 5 C py - 4 -0.152472 1 Na py - - Vector 30 Occ=0.000000D+00 E= 1.788142D-01 Symmetry=b1 - MO Center= -4.4D-16, 8.2D-16, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.382784 1 Na px 11 -0.863298 1 Na px - 3 -0.222619 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.046382D-01 Symmetry=b2 - MO Center= -6.8D-16, 5.5D-15, 1.5D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 -1.170167 6 H s 78 1.170167 7 H s - 8 1.068636 1 Na py 68 -1.049556 5 C py - 12 -0.642798 1 Na py 64 -0.307285 5 C py - 54 0.184481 4 C py 4 -0.159902 1 Na py - 24 0.156749 2 O s 38 -0.156749 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.390375D-01 Symmetry=a1 - MO Center= 1.1D-15, -8.9D-15, -1.2D+00, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.550858 1 Na pz 66 -1.163067 5 C s - 52 0.985333 4 C s 6 0.980169 1 Na s - 13 -0.783720 1 Na pz 55 0.721427 4 C pz - 69 0.637930 5 C pz 10 -0.571222 1 Na s - 24 -0.328689 2 O s 38 -0.328689 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.907852D-01 Symmetry=a1 - MO Center= -4.2D-16, 1.9D-15, 1.3D+00, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.164247 4 C s 69 2.003109 5 C pz - 66 -1.776514 5 C s 55 1.207837 4 C pz - 9 -0.503310 1 Na pz 27 -0.352327 2 O pz - 41 -0.352327 3 O pz 24 -0.312224 2 O s - 38 -0.312224 3 O s 6 -0.281266 1 Na s - - Vector 34 Occ=0.000000D+00 E= 3.726270D-01 Symmetry=a1 - MO Center= 1.9D-17, -7.0D-14, -2.8D-03, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.985569 4 C pz 52 -1.291371 4 C s - 66 -1.121101 5 C s 69 1.065297 5 C pz - 24 1.009947 2 O s 38 1.009947 3 O s - 26 0.754873 2 O py 40 -0.754873 3 O py - 51 0.425326 4 C pz 9 0.301653 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.858118D-01 Symmetry=b2 - MO Center= -5.3D-18, 8.3D-14, 6.1D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.613962 4 C py 24 1.568923 2 O s - 38 -1.568923 3 O s 68 -1.043619 5 C py - 76 -0.800408 6 H s 78 0.800408 7 H s - 26 0.500505 2 O py 40 0.500505 3 O py - 27 0.466690 2 O pz 41 -0.466690 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.142515D-01 Symmetry=a2 - MO Center= 1.6D-15, 3.2D-16, -1.9D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.997916 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.189228D-01 Symmetry=b1 - MO Center= -1.1D-15, 2.7D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.964083 1 Na d 1 53 -0.250081 4 C px - 49 0.224169 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.217345D-01 Symmetry=a1 - MO Center= 1.5D-15, -1.0D-14, -1.6D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.922653 1 Na d 2 55 0.755214 4 C pz - 69 0.701582 5 C pz 66 -0.580505 5 C s - 24 0.325936 2 O s 38 0.325936 3 O s - 51 0.256420 4 C pz 16 0.249523 1 Na d 0 - 26 0.241650 2 O py 40 -0.241650 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.427209D-01 Symmetry=b2 - MO Center= 9.8D-17, -2.1D-14, -1.5D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.176307 1 Na d -1 54 -1.024513 4 C py - 8 0.438495 1 Na py 27 -0.421584 2 O pz - 41 0.421584 3 O pz 23 -0.248482 2 O pz - 24 -0.248385 2 O s 37 0.248482 3 O pz - 38 0.248385 3 O s 76 0.242101 6 H s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 41 39 - overlap 0.997 0.994 0.995 0.999 1.000 1.000 1.000 1.000 0.963 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.995 0.994 1.000 0.966 0.998 1.000 0.995 0.969 1.000 0.973 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.993 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.992 1.000 1.000 0.998 1.000 0.998 1.000 0.988 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7546 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.19159405 - - moments of inertia (a.u.) - ------------------ - 714.860053546419 0.000000000000 0.000000000000 - 0.000000000000 563.121947721489 0.000000000000 - 0.000000000000 0.000000000000 151.738105824930 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.415877 -2.347983 0.958633 -1.026527 - - 2 2 0 0 -20.399431 -11.222086 -9.177345 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 -26.384727 -53.297361 -52.111274 79.023908 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.823988 -159.284055 -145.801026 300.261093 - - - Parallel integral file used 29 records with 0 large values - - Line search: - step= 1.00 grad=-2.6D-04 hess= 6.7D-05 energy= -390.213898 mode=downhill - new step= 1.95 predicted energy= -390.213958 - - -------- - Step 7 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.98542834 - 2 o 8.0000 0.00000000 -1.12900254 0.00049849 - 3 o 8.0000 0.00000000 1.12900254 0.00049849 - 4 c 6.0000 0.00000000 0.00000000 0.60011501 - 5 c 6.0000 0.00000000 0.00000000 2.06548549 - 6 h 1.0000 0.00000000 -0.93953981 2.60963667 - 7 h 1.0000 0.00000000 0.93953981 2.60963667 - - Atomic Mass - ----------- - - na 22.989800 - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 169.4782514100 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.1694751119 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 4 5 6 - - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.75191554 1.755 - 2 0.00000000 -2.13350543 0.00094201 1.720 - 3 0.00000000 2.13350543 0.00094201 1.720 - 4 0.00000000 0.00000000 1.13405293 2.000 - 5 0.00000000 0.00000000 3.90320161 2.000 - 6 0.00000000 -1.77547280 4.93149824 1.300 - 7 0.00000000 1.77547280 4.93149824 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 389.4 - Time prior to 1st pass: 389.4 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3622 + Max. records in memory = 14 Max. records in file = 2207 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% - Grid_pts file = ./h2cco2na_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19323 + Max. records in memory = 12 Max. recs in file = 11774 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 + Heap Space remaining (MW): 12.04 12037228 Stack Space remaining (MW): 13.11 13106339 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1653345909 -5.60D+02 1.78D-03 2.62D-03 393.1 - 1.77D-03 2.52D-03 - d= 0,ls=0.0,diis 2 -390.1681051256 -2.77D-03 4.77D-04 1.31D-03 394.4 - 4.60D-04 1.26D-03 - d= 0,ls=0.0,diis 3 -390.1685694859 -4.64D-04 1.45D-04 2.76D-04 395.8 - 1.39D-04 2.69D-04 - d= 0,ls=0.0,diis 4 -390.1686557350 -8.62D-05 4.95D-05 5.31D-05 397.2 - 4.97D-05 5.31D-05 - d= 0,ls=0.0,diis 5 -390.1686760631 -2.03D-05 1.28D-05 1.69D-06 398.5 - 1.16D-05 1.44D-06 - d= 0,ls=0.0,diis 6 -390.1686768709 -8.08D-07 2.44D-06 1.83D-08 399.9 - 2.18D-06 1.78D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2104128957 -4.17D-02 1.57D-03 2.34D-03 401.8 - 1.56D-03 2.29D-03 - d= 0,ls=0.0,diis 2 -390.2135899390 -3.18D-03 3.80D-04 9.39D-04 403.7 - 3.63D-04 9.12D-04 - d= 0,ls=0.0,diis 3 -390.2138286975 -2.39D-04 1.46D-04 3.75D-04 405.5 - 1.42D-04 3.69D-04 - d= 0,ls=0.0,diis 4 -390.2139569793 -1.28D-04 4.40D-05 3.68D-05 407.3 - 4.37D-05 3.60D-05 - d= 0,ls=0.0,diis 5 -390.2139723396 -1.54D-05 8.96D-06 9.13D-07 409.1 - 8.06D-06 7.86D-07 - d= 0,ls=0.0,diis 6 -390.2139727743 -4.35D-07 1.70D-06 2.05D-08 410.9 - 1.58D-06 1.84D-08 - - - Total DFT energy = -390.213972774277 - One electron energy = -878.465521738723 - Coulomb energy = 361.728332176198 - Exchange-Corr. energy = -43.339807840281 - Nuclear repulsion energy = 169.478251409959 - - Numeric. integr. density = 40.999998777469 - - Total iterative time = 21.5s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1686768709 - sol phase energy = -390.2139727743 - (electrostatic) solvation energy = 0.0452959034 ( 28.42 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.181696D+00 Symmetry=a1 - MO Center= -2.5D-17, -4.3D-18, -2.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026763 1 Na s 1 -0.246125 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.114626D+00 Symmetry=a1 - MO Center= 7.7D-15, 1.5D-16, -1.9D+00, r^2= 3.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.983073 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.114445D+00 Symmetry=b1 - MO Center= -7.7D-15, 3.5D-18, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.996041 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.113469D+00 Symmetry=b2 - MO Center= -1.8D-17, -9.1D-17, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994956 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.023200D+00 Symmetry=a1 - MO Center= -1.1D-16, -4.8D-15, 1.5D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.280127 2 O s 34 0.280127 3 O s - 24 0.273757 2 O s 38 0.273757 3 O s - 48 0.255581 4 C s 5 -0.157306 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.330219D-01 Symmetry=b2 - MO Center= -3.3D-17, 6.2D-15, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.337122 2 O s 38 -0.337122 3 O s - 20 0.331545 2 O s 34 -0.331545 3 O s - 50 -0.255593 4 C py 19 -0.151854 2 O s - 33 0.151854 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.131258D-01 Symmetry=a1 - MO Center= 3.6D-16, -7.0D-16, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.375922 5 C s 66 0.372470 5 C s - 51 0.215070 4 C pz 61 -0.191365 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.084288D-01 Symmetry=a1 - MO Center= 8.0D-17, 9.6D-15, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.307878 5 C pz 48 -0.270789 4 C s - 52 -0.240067 4 C s 24 0.222286 2 O s - 38 0.222286 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.430143D-01 Symmetry=b2 - MO Center= 6.4D-17, -4.1D-15, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.373005 5 C py 50 0.218457 4 C py - 75 -0.179523 6 H s 77 0.179523 7 H s - 68 0.171401 5 C py 23 -0.167934 2 O pz - 37 0.167934 3 O pz 24 0.165016 2 O s - 38 -0.165016 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.330677D-01 Symmetry=a1 - MO Center= 1.0D-15, 4.5D-15, 5.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.343518 4 C pz 22 -0.301802 2 O py - 36 0.301802 3 O py 65 -0.238835 5 C pz - 24 0.202625 2 O s 38 0.202625 3 O s - 26 -0.175467 2 O py 40 0.175467 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.051133D-01 Symmetry=b1 - MO Center= -1.6D-15, 3.9D-15, 4.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365276 4 C px 21 0.303527 2 O px - 35 0.303527 3 O px 25 0.187726 2 O px - 39 0.187726 3 O px 53 0.188068 4 C px - 63 0.171772 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.861007D-01 Symmetry=b2 - MO Center= 8.0D-16, -9.0D-15, 8.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.295066 4 C py 64 -0.275093 5 C py - 22 -0.254642 2 O py 36 -0.254642 3 O py - 23 -0.189458 2 O pz 37 0.189458 3 O pz - 75 0.157682 6 H s 77 -0.157682 7 H s - 26 -0.153289 2 O py 40 -0.153289 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.639248D-01 Symmetry=a1 - MO Center= -2.4D-16, 8.5D-16, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403468 2 O pz 37 0.403468 3 O pz - 27 0.281585 2 O pz 41 0.281585 3 O pz - 65 0.241013 5 C pz 66 -0.230792 5 C s - 6 -0.184328 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.623595D-01 Symmetry=a2 - MO Center= -1.1D-15, 5.2D-15, 1.2D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456488 2 O px 35 -0.456488 3 O px - 25 0.356728 2 O px 39 -0.356728 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.415501D-01 Symmetry=b2 - MO Center= -1.2D-16, -2.2D-15, 9.7D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.337421 2 O pz 37 0.337421 3 O pz - 22 0.319195 2 O py 36 0.319195 3 O py - 26 0.257661 2 O py 40 0.257661 3 O py - 27 -0.229257 2 O pz 41 0.229257 3 O pz - - Vector 21 Occ=1.000000D+00 E=-2.285887D-01 Symmetry=b1 - MO Center= -7.2D-17, -1.0D-14, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.549357 5 C px 67 0.468997 5 C px - 21 -0.208629 2 O px 35 -0.208629 3 O px - 25 -0.156667 2 O px 39 -0.156667 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.790629D-03 Symmetry=a1 - MO Center= 3.9D-15, -5.5D-16, -2.3D+00, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.133026 1 Na s 2 -0.198983 1 Na s - 66 -0.186219 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.000160D-02 Symmetry=b1 - MO Center= -2.6D-15, 6.7D-16, -2.0D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.021041 1 Na px 49 -0.150247 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.094517D-02 Symmetry=b2 - MO Center= 1.9D-17, 1.3D-14, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.086130 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.699826D-02 Symmetry=a1 - MO Center= -1.8D-15, -1.0D-14, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.225841 1 Na pz 10 0.462534 1 Na s - 6 -0.351114 1 Na s 66 -0.244515 5 C s - 9 -0.232283 1 Na pz 24 -0.180184 2 O s - 38 -0.180184 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.453455D-02 Symmetry=b1 - MO Center= -5.3D-16, 9.0D-16, 5.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.636195 4 C px 49 0.576436 4 C px - 67 -0.359481 5 C px 25 -0.341285 2 O px - 39 -0.341285 3 O px 21 -0.298104 2 O px - 35 -0.298104 3 O px 11 0.246531 1 Na px - 63 -0.231969 5 C px 7 -0.150382 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.336691D-01 Symmetry=a1 - MO Center= -1.5D-15, 9.1D-15, -3.0D+00, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.981353 1 Na s 10 -1.710004 1 Na s - 9 -0.425566 1 Na pz 13 0.365755 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.544958D-01 Symmetry=a1 - MO Center= -1.5D-16, 9.6D-15, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.808774 5 C s 76 -1.404086 6 H s - 78 -1.404086 7 H s 69 0.691325 5 C pz - 10 0.365639 1 Na s 65 0.247830 5 C pz - 13 0.246213 1 Na pz 6 -0.210907 1 Na s - 62 0.174529 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.708951D-01 Symmetry=b2 - MO Center= -1.7D-18, -1.9D-14, 7.1D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.222842 6 H s 78 -1.222842 7 H s - 68 1.118320 5 C py 8 0.910089 1 Na py - 12 -0.518268 1 Na py 64 0.317673 5 C py - - Vector 30 Occ=0.000000D+00 E= 1.778258D-01 Symmetry=b1 - MO Center= 2.6D-15, 1.8D-15, -1.9D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.381360 1 Na px 11 -0.864321 1 Na px - 3 -0.222533 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.020625D-01 Symmetry=b2 - MO Center= -1.5D-16, -6.1D-16, -2.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.122784 1 Na py 76 -1.096223 6 H s - 78 1.096223 7 H s 68 -0.975916 5 C py - 12 -0.676304 1 Na py 64 -0.289685 5 C py - 54 0.180966 4 C py 4 -0.169066 1 Na py - 24 0.162539 2 O s 38 -0.162539 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.342722D-01 Symmetry=a1 - MO Center= -2.3D-16, -7.4D-15, -1.1D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.511317 1 Na pz 52 1.201122 4 C s - 66 -1.187904 5 C s 6 0.917005 1 Na s - 69 0.837808 5 C pz 55 0.832297 4 C pz - 13 -0.749105 1 Na pz 10 -0.522905 1 Na s - 24 -0.331256 2 O s 38 -0.331256 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.829761D-01 Symmetry=a1 - MO Center= 3.0D-17, -5.3D-16, 1.1D+00, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.977184 4 C s 69 1.959448 5 C pz - 66 -1.599213 5 C s 55 1.184973 4 C pz - 9 -0.612209 1 Na pz 6 -0.355477 1 Na s - 27 -0.352678 2 O pz 41 -0.352678 3 O pz - 76 -0.344910 6 H s 78 -0.344910 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.707372D-01 Symmetry=a1 - MO Center= -1.0D-16, 3.2D-14, -4.3D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.923444 4 C pz 52 -1.407422 4 C s - 66 -1.035485 5 C s 24 1.019528 2 O s - 38 1.019528 3 O s 69 0.991209 5 C pz - 26 0.759390 2 O py 40 -0.759390 3 O py - 51 0.420055 4 C pz 9 0.294871 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.855827D-01 Symmetry=b2 - MO Center= -1.2D-17, -1.6D-14, 5.9D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.613349 4 C py 24 1.571983 2 O s - 38 -1.571983 3 O s 68 -1.008380 5 C py - 76 -0.774644 6 H s 78 0.774644 7 H s - 26 0.502799 2 O py 40 0.502799 3 O py - 27 0.464153 2 O pz 41 -0.464153 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.135807D-01 Symmetry=a2 - MO Center= 2.8D-16, -5.5D-16, -2.0D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.996911 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.170849D-01 Symmetry=b1 - MO Center= 9.8D-18, 2.7D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.962804 1 Na d 1 53 -0.244896 4 C px - 49 0.220809 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.212425D-01 Symmetry=a1 - MO Center= 9.8D-16, -3.3D-15, -1.6D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.924153 1 Na d 2 55 0.722424 4 C pz - 69 0.675484 5 C pz 66 -0.542072 5 C s - 24 0.321808 2 O s 38 0.321808 3 O s - 51 0.251633 4 C pz 16 0.244805 1 Na d 0 - 26 0.241108 2 O py 40 -0.241108 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.397317D-01 Symmetry=b2 - MO Center= -2.7D-17, -2.0D-14, -1.5D+00, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.162125 1 Na d -1 54 -1.044914 4 C py - 8 0.418963 1 Na py 27 -0.414004 2 O pz - 41 0.414004 3 O pz 24 -0.276963 2 O s - 38 0.276963 3 O s 23 -0.248799 2 O pz - 37 0.248799 3 O pz 76 0.236439 6 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.181696D+00 Symmetry=a1 - MO Center= -2.1D-17, 1.5D-18, -2.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026763 1 Na s 1 -0.246125 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.114562D+00 Symmetry=a1 - MO Center= 8.7D-15, -4.9D-16, -1.9D+00, r^2= 3.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.983904 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.114415D+00 Symmetry=b1 - MO Center= -8.5D-15, -5.7D-18, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.996038 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.113472D+00 Symmetry=b2 - MO Center= -5.9D-17, 4.1D-16, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.994995 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.019539D+00 Symmetry=a1 - MO Center= 3.0D-17, -7.9D-17, 1.5D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.278511 2 O s 34 0.278511 3 O s - 24 0.273086 2 O s 38 0.273086 3 O s - 48 0.258679 4 C s 5 -0.152155 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.282757D-01 Symmetry=b2 - MO Center= -2.4D-17, -5.8D-16, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.335651 2 O s 38 -0.335651 3 O s - 20 0.329721 2 O s 34 -0.329721 3 O s - 50 -0.258453 4 C py 19 -0.151386 2 O s - 33 0.151386 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.807145D-01 Symmetry=a1 - MO Center= 3.8D-17, -5.6D-18, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355263 5 C s 66 0.308137 5 C s - 51 0.230985 4 C pz 61 -0.181878 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.002721D-01 Symmetry=a1 - MO Center= -1.0D-16, 6.6D-15, 1.2D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.286916 5 C pz 48 0.271063 4 C s - 52 0.230184 4 C s 24 -0.227829 2 O s - 38 -0.227829 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.363045D-01 Symmetry=b2 - MO Center= -5.5D-16, 8.4D-15, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.346097 5 C py 50 0.234451 4 C py - 23 -0.178919 2 O pz 37 0.178919 3 O pz - 24 0.177641 2 O s 38 -0.177641 3 O s - 75 -0.178007 6 H s 77 0.178007 7 H s - - Vector 15 Occ=1.000000D+00 E=-4.290789D-01 Symmetry=a1 - MO Center= -1.4D-16, -5.7D-16, 6.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.349968 4 C pz 22 -0.295551 2 O py - 36 0.295551 3 O py 65 -0.240444 5 C pz - 24 0.196834 2 O s 38 0.196834 3 O s - 26 -0.172835 2 O py 40 0.172835 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.908621D-01 Symmetry=b1 - MO Center= -1.1D-16, -2.1D-15, 3.1D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.382182 4 C px 21 0.310336 2 O px - 35 0.310336 3 O px 53 0.206958 4 C px - 25 0.194805 2 O px 39 0.194805 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.821828D-01 Symmetry=b2 - MO Center= 7.5D-16, -1.1D-14, 9.7D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 -0.285114 5 C py 50 0.283040 4 C py - 22 -0.246865 2 O py 36 -0.246865 3 O py - 23 -0.178211 2 O pz 37 0.178211 3 O pz - 75 0.173716 6 H s 77 -0.173716 7 H s - 76 0.172132 6 H s 78 -0.172132 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.584179D-01 Symmetry=a1 - MO Center= -1.5D-16, 2.2D-14, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.402910 2 O pz 37 0.402910 3 O pz - 27 0.281388 2 O pz 41 0.281388 3 O pz - 65 0.237242 5 C pz 66 -0.219905 5 C s - 6 -0.189393 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.465211D-01 Symmetry=a2 - MO Center= 4.6D-16, 1.1D-15, 1.2D-02, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451487 2 O px 35 -0.451487 3 O px - 25 0.361786 2 O px 39 -0.361786 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.393048D-01 Symmetry=b2 - MO Center= -6.9D-16, -2.6D-14, 1.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.336491 2 O pz 37 0.336491 3 O pz - 22 0.318702 2 O py 36 0.318702 3 O py - 26 0.257955 2 O py 40 0.257955 3 O py - 27 -0.229355 2 O pz 41 0.229355 3 O pz - - Vector 21 Occ=0.000000D+00 E=-8.744127D-02 Symmetry=b1 - MO Center= 1.5D-16, -3.9D-16, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.487999 5 C px 63 0.450910 5 C px - 21 -0.216605 2 O px 35 -0.216605 3 O px - 25 -0.186007 2 O px 39 -0.186007 3 O px - 49 0.164133 4 C px - - Vector 22 Occ=0.000000D+00 E=-2.464417D-03 Symmetry=a1 - MO Center= -1.3D-16, -2.1D-16, -2.3D+00, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.132843 1 Na s 2 -0.198643 1 Na s - 66 -0.175689 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.035280D-02 Symmetry=b1 - MO Center= -5.1D-15, 4.1D-16, -2.0D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.030289 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.100943D-02 Symmetry=b2 - MO Center= -2.2D-17, 5.9D-17, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.086204 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.768731D-02 Symmetry=a1 - MO Center= 6.7D-15, 1.2D-15, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.230186 1 Na pz 10 0.476226 1 Na s - 6 -0.353898 1 Na s 66 -0.241105 5 C s - 9 -0.233062 1 Na pz 24 -0.182959 2 O s - 38 -0.182959 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.078340D-01 Symmetry=b1 - MO Center= -4.3D-17, 8.4D-16, 7.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.624813 4 C px 49 0.559834 4 C px - 67 -0.488800 5 C px 25 -0.328334 2 O px - 39 -0.328334 3 O px 21 -0.275840 2 O px - 35 -0.275840 3 O px 63 -0.270271 5 C px - 11 0.211473 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.337463D-01 Symmetry=a1 - MO Center= 7.7D-16, 1.0D-14, -3.0D+00, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.981257 1 Na s 10 -1.713452 1 Na s - 9 -0.431378 1 Na pz 13 0.363804 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.657210D-01 Symmetry=a1 - MO Center= 3.0D-16, -7.6D-15, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.714637 5 C s 76 -1.425656 6 H s - 78 -1.425656 7 H s 69 0.814812 5 C pz - 10 0.305921 1 Na s 65 0.262293 5 C pz - 13 0.203369 1 Na pz 62 0.173802 5 C s - 9 0.162428 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.734398D-01 Symmetry=b2 - MO Center= -2.3D-16, -7.4D-15, 3.4D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.139160 6 H s 78 -1.139160 7 H s - 68 1.051103 5 C py 8 0.995425 1 Na py - 12 -0.570488 1 Na py 64 0.294389 5 C py - 4 -0.155632 1 Na py - - Vector 30 Occ=0.000000D+00 E= 1.785220D-01 Symmetry=b1 - MO Center= -2.8D-15, -6.3D-17, -2.0D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.382212 1 Na px 11 -0.864466 1 Na px - 3 -0.222542 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.044458D-01 Symmetry=b2 - MO Center= -4.6D-16, 8.5D-15, 1.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.193934 6 H s 78 -1.193934 7 H s - 68 1.071992 5 C py 8 -1.047902 1 Na py - 12 0.632626 1 Na py 64 0.313034 5 C py - 54 -0.191990 4 C py 4 0.157329 1 Na py - 24 -0.155478 2 O s 38 0.155478 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.382057D-01 Symmetry=a1 - MO Center= -3.0D-16, -7.3D-15, -1.3D+00, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.546722 1 Na pz 66 -1.136676 5 C s - 6 0.958160 1 Na s 52 0.959205 4 C s - 13 -0.784202 1 Na pz 55 0.704050 4 C pz - 69 0.619910 5 C pz 10 -0.559048 1 Na s - 24 -0.319118 2 O s 38 -0.319118 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.900863D-01 Symmetry=a1 - MO Center= 5.5D-17, -2.0D-16, 1.3D+00, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.152268 4 C s 69 2.001202 5 C pz - 66 -1.771148 5 C s 55 1.214232 4 C pz - 9 -0.489351 1 Na pz 27 -0.350673 2 O pz - 41 -0.350673 3 O pz 24 -0.315436 2 O s - 38 -0.315436 3 O s 76 -0.267819 6 H s - - Vector 34 Occ=0.000000D+00 E= 3.716041D-01 Symmetry=a1 - MO Center= 6.0D-17, -1.2D-15, -2.6D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.960162 4 C pz 52 -1.321011 4 C s - 66 -1.091653 5 C s 69 1.036539 5 C pz - 24 1.009032 2 O s 38 1.009032 3 O s - 26 0.752884 2 O py 40 -0.752884 3 O py - 51 0.421725 4 C pz 9 0.295202 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.866235D-01 Symmetry=b2 - MO Center= -2.1D-17, -4.4D-15, 5.9D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.623921 4 C py 24 1.578322 2 O s - 38 -1.578322 3 O s 68 -1.033743 5 C py - 76 -0.791640 6 H s 78 0.791640 7 H s - 26 0.503635 2 O py 40 0.503635 3 O py - 27 0.464089 2 O pz 41 -0.464089 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.138421D-01 Symmetry=a2 - MO Center= 8.6D-16, 9.9D-16, -2.0D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.997435 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.179319D-01 Symmetry=b1 - MO Center= -1.2D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.962507 1 Na d 1 53 -0.250318 4 C px - 49 0.223507 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.215751D-01 Symmetry=a1 - MO Center= 1.8D-15, -5.0D-15, -1.6D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.922592 1 Na d 2 55 0.754367 4 C pz - 69 0.693020 5 C pz 66 -0.570253 5 C s - 24 0.331334 2 O s 38 0.331334 3 O s - 51 0.258563 4 C pz 26 0.248099 2 O py - 40 -0.248099 3 O py 16 0.242876 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.402477D-01 Symmetry=b2 - MO Center= -1.9D-16, -1.8D-15, -1.5D+00, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.162543 1 Na d -1 54 -1.057942 4 C py - 8 0.420763 1 Na py 27 -0.417066 2 O pz - 41 0.417066 3 O pz 24 -0.282834 2 O s - 38 0.282834 3 O s 23 -0.249565 2 O pz - 37 0.249565 3 O pz 76 0.246578 6 H s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 39 41 - overlap 0.997 0.994 0.995 0.999 1.000 1.000 1.000 1.000 1.000 0.962 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 49 48 50 - overlap 0.996 0.995 1.000 0.965 0.998 1.000 0.996 0.965 1.000 0.968 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.992 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.992 1.000 1.000 0.998 1.000 0.997 1.000 0.988 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7546 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.19554752 - - moments of inertia (a.u.) - ------------------ - 719.766610041401 0.000000000000 0.000000000000 - 0.000000000000 567.799953279288 0.000000000000 - 0.000000000000 0.000000000000 151.966656762113 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.463801 -2.308203 1.013877 -1.169475 - - 2 2 0 0 -20.398839 -11.223822 -9.175017 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 -26.383767 -53.347898 -52.170003 79.134134 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.696023 -160.429909 -146.877403 302.611289 - - - Parallel integral file used 29 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = open shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 na 0.000000 0.000000 -3.751916 0.000000 0.000000 0.001141 - 2 o 0.000000 -2.133505 0.000942 0.000000 0.000361 0.000432 - 3 o 0.000000 2.133505 0.000942 0.000000 -0.000361 0.000432 - 4 c 0.000000 0.000000 1.134053 0.000000 0.000000 -0.000879 - 5 c 0.000000 0.000000 3.903202 0.000000 0.000000 -0.000205 - 6 h 0.000000 -1.775473 4.931498 0.000000 0.000107 -0.000461 - 7 h 0.000000 1.775473 4.931498 0.000000 -0.000107 -0.000461 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.55 | 9.61 | - ---------------------------------------- - | WALL | 0.55 | 9.61 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -390.21397277 -2.7D-04 0.00113 0.00027 0.01296 0.05250 426.6 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.28441 -0.00034 - 2 Stretch 1 3 2.28441 -0.00034 - 3 Stretch 1 4 2.58554 -0.00060 - 4 Stretch 2 4 1.27835 -0.00046 - 5 Stretch 3 4 1.27835 -0.00046 - 6 Stretch 4 5 1.46537 -0.00113 - 7 Stretch 5 6 1.08574 -0.00032 - 8 Stretch 5 7 1.08574 -0.00032 - 9 Bend 1 2 4 88.35460 -0.00008 - 10 Bend 1 3 4 88.35460 -0.00008 - 11 Bend 1 4 2 62.02710 0.00016 - 12 Bend 1 4 3 62.02710 0.00016 - 13 Bend 2 1 3 59.23660 -0.00014 - 14 Bend 2 1 4 29.61830 -0.00007 - 15 Bend 2 4 3 124.05420 0.00031 - 16 Bend 2 4 5 117.97290 -0.00016 - 17 Bend 3 1 4 29.61830 -0.00007 - 18 Bend 3 4 5 117.97290 -0.00016 - 19 Bend 4 5 6 120.07804 -0.00013 - 20 Bend 4 5 7 120.07804 -0.00013 - 21 Bend 6 5 7 119.84392 0.00025 - 22 Torsion 1 2 4 3 0.00000 0.00000 - 23 Torsion 1 2 4 5 180.00000 0.00000 - 24 Torsion 1 3 4 2 0.00000 0.00000 - 25 Torsion 1 3 4 5 180.00000 0.00000 - 26 Torsion 2 1 3 4 0.00000 0.00000 - 27 Torsion 2 1 4 3 180.00000 0.00000 - 28 Torsion 2 1 5 6 0.00000 0.00000 - 29 Torsion 2 1 5 7 180.00000 0.00000 - 30 Torsion 2 4 1 3 180.00000 0.00000 - 31 Torsion 2 4 5 6 0.00000 0.00000 - 32 Torsion 2 4 5 7 180.00000 0.00000 - 33 Torsion 3 1 2 4 0.00000 0.00000 - 34 Torsion 3 1 5 6 180.00000 0.00000 - 35 Torsion 3 1 5 7 0.00000 0.00000 - 36 Torsion 3 4 5 6 180.00000 0.00000 - 37 Torsion 3 4 5 7 0.00000 0.00000 - 38 Torsion 1 4 6 5 180.00000 0.00000 - 39 Torsion 1 4 7 5 180.00000 0.00000 - - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.76546969 1.755 - 2 0.00000000 -2.13319464 -0.00010268 1.720 - 3 0.00000000 2.13319464 -0.00010268 1.720 - 4 0.00000000 0.00000000 1.13427112 2.000 - 5 0.00000000 0.00000000 3.90649174 2.000 - 6 0.00000000 -1.77496646 4.93756585 1.300 - 7 0.00000000 1.77496646 4.93756585 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 423.1 - Time prior to 1st pass: 423.1 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3622 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.205D+05 #integrals = 1.261D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19323 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1651662292 -5.59D+02 1.79D-03 2.58D-03 426.7 - 1.79D-03 2.50D-03 - d= 0,ls=0.0,diis 2 -390.1678999492 -2.73D-03 4.73D-04 1.35D-03 428.1 - 4.56D-04 1.29D-03 - d= 0,ls=0.0,diis 3 -390.1683856395 -4.86D-04 1.42D-04 2.58D-04 429.4 - 1.38D-04 2.53D-04 - d= 0,ls=0.0,diis 4 -390.1684650722 -7.94D-05 5.01D-05 5.48D-05 430.8 - 4.97D-05 5.42D-05 - d= 0,ls=0.0,diis 5 -390.1684857942 -2.07D-05 1.30D-05 1.75D-06 432.2 - 1.19D-05 1.51D-06 - d= 0,ls=0.0,diis 6 -390.1684866375 -8.43D-07 2.32D-06 1.73D-08 433.5 - 2.14D-06 1.58D-08 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2104083375 -4.19D-02 1.57D-03 2.35D-03 435.5 - 1.56D-03 2.30D-03 - d= 0,ls=0.0,diis 2 -390.2136028561 -3.19D-03 3.80D-04 9.43D-04 437.4 - 3.63D-04 9.16D-04 - d= 0,ls=0.0,diis 3 -390.2138434268 -2.41D-04 1.46D-04 3.75D-04 439.3 - 1.42D-04 3.69D-04 - d= 0,ls=0.0,diis 4 -390.2139716341 -1.28D-04 4.42D-05 3.72D-05 441.3 - 4.40D-05 3.64D-05 - d= 0,ls=0.0,diis 5 -390.2139871769 -1.55D-05 8.97D-06 9.19D-07 443.2 - 8.07D-06 7.90D-07 - d= 0,ls=0.0,diis 6 -390.2139876139 -4.37D-07 1.72D-06 2.08D-08 445.1 - 1.58D-06 1.85D-08 - - - Total DFT energy = -390.213987613926 - One electron energy = -878.051857210788 - Coulomb energy = 361.520793208162 - Exchange-Corr. energy = -43.337708917821 - Nuclear repulsion energy = 169.266976231435 - - Numeric. integr. density = 40.999998625232 - - Total iterative time = 22.0s - - - COSMO solvation results - ----------------------- - - gas phase energy = -390.1684866375 - sol phase energy = -390.2139876139 - (electrostatic) solvation energy = 0.0455009764 ( 28.55 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 11.0 11.0 - a2 1.0 1.0 - b1 3.0 2.0 - b2 6.0 6.0 - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 6 Occ=1.000000D+00 E=-2.182033D+00 Symmetry=a1 - MO Center= 3.8D-17, -4.0D-18, -2.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026773 1 Na s 1 -0.246126 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.114857D+00 Symmetry=a1 - MO Center= -8.6D-31, -3.1D-19, -1.9D+00, r^2= 3.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.983646 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.114781D+00 Symmetry=b1 - MO Center= -3.0D-16, 1.1D-17, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.996050 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.113814D+00 Symmetry=b2 - MO Center= 2.8D-17, 4.6D-17, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.995012 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.022952D+00 Symmetry=a1 - MO Center= 9.6D-17, -8.6D-15, 1.5D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.280329 2 O s 34 0.280329 3 O s - 24 0.273905 2 O s 38 0.273905 3 O s - 48 0.255612 4 C s 5 -0.153893 1 Na pz - - Vector 11 Occ=1.000000D+00 E=-9.326937D-01 Symmetry=b2 - MO Center= -2.3D-16, 8.1D-15, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.337131 2 O s 38 -0.337131 3 O s - 20 0.331609 2 O s 34 -0.331609 3 O s - 50 -0.255522 4 C py 19 -0.151868 2 O s - 33 0.151868 3 O s - - Vector 12 Occ=1.000000D+00 E=-7.127371D-01 Symmetry=a1 - MO Center= 4.3D-16, 7.5D-16, 1.7D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.376052 5 C s 66 0.372728 5 C s - 51 0.214553 4 C pz 61 -0.191399 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.083641D-01 Symmetry=a1 - MO Center= 4.3D-17, 5.6D-16, 1.2D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 0.307836 5 C pz 48 -0.270924 4 C s - 52 -0.240066 4 C s 24 0.222246 2 O s - 38 0.222246 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.426134D-01 Symmetry=b2 - MO Center= -7.0D-31, -1.2D-15, 1.4D+00, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.372736 5 C py 50 0.218727 4 C py - 75 -0.179402 6 H s 77 0.179402 7 H s - 68 0.171580 5 C py 23 -0.168036 2 O pz - 37 0.168036 3 O pz 24 0.164941 2 O s - 38 -0.164941 3 O s - - Vector 15 Occ=1.000000D+00 E=-4.328846D-01 Symmetry=a1 - MO Center= -2.5D-19, -3.1D-16, 5.5D-01, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.343497 4 C pz 22 -0.301939 2 O py - 36 0.301939 3 O py 65 -0.238635 5 C pz - 24 0.202628 2 O s 38 0.202628 3 O s - 26 -0.175563 2 O py 40 0.175563 3 O py - - Vector 16 Occ=1.000000D+00 E=-4.047971D-01 Symmetry=b1 - MO Center= -5.3D-16, -2.5D-17, 4.2D-01, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.365244 4 C px 21 0.303615 2 O px - 35 0.303615 3 O px 25 0.187826 2 O px - 39 0.187826 3 O px 53 0.188268 4 C px - 63 0.171517 5 C px - - Vector 17 Occ=1.000000D+00 E=-3.859294D-01 Symmetry=b2 - MO Center= -2.9D-16, 2.8D-15, 8.4D-01, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.294916 4 C py 64 -0.275351 5 C py - 22 -0.254299 2 O py 36 -0.254299 3 O py - 23 -0.189539 2 O pz 37 0.189539 3 O pz - 75 0.157785 6 H s 77 -0.157785 7 H s - 26 -0.153126 2 O py 40 -0.153126 3 O py - - Vector 18 Occ=1.000000D+00 E=-2.638506D-01 Symmetry=a1 - MO Center= -8.1D-17, 1.9D-14, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.403302 2 O pz 37 0.403302 3 O pz - 27 0.281458 2 O pz 41 0.281458 3 O pz - 65 0.241001 5 C pz 66 -0.230451 5 C s - 6 -0.184039 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.621062D-01 Symmetry=a2 - MO Center= 4.2D-16, 1.8D-15, 1.1D-02, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.456503 2 O px 35 -0.456503 3 O px - 25 0.356774 2 O px 39 -0.356774 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.412560D-01 Symmetry=b2 - MO Center= -3.6D-17, -2.2D-14, 9.6D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.337216 2 O pz 37 0.337216 3 O pz - 22 0.319503 2 O py 36 0.319503 3 O py - 26 0.257778 2 O py 40 0.257778 3 O py - 27 -0.229148 2 O pz 41 0.229148 3 O pz - - Vector 21 Occ=1.000000D+00 E=-2.285404D-01 Symmetry=b1 - MO Center= -1.8D-16, -2.4D-15, 1.6D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 0.549556 5 C px 67 0.469257 5 C px - 21 -0.208257 2 O px 35 -0.208257 3 O px - 25 -0.156417 2 O px 39 -0.156417 3 O px - - Vector 22 Occ=0.000000D+00 E=-2.849886D-03 Symmetry=a1 - MO Center= 1.5D-14, 2.7D-15, -2.3D+00, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.131698 1 Na s 2 -0.199153 1 Na s - 66 -0.185726 5 C s - - Vector 23 Occ=0.000000D+00 E= 2.999306D-02 Symmetry=b1 - MO Center= -5.9D-15, 9.2D-16, -2.0D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.020849 1 Na px 49 -0.150201 4 C px - - Vector 24 Occ=0.000000D+00 E= 3.092316D-02 Symmetry=b2 - MO Center= -2.2D-17, 1.3D-14, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.085665 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.703584D-02 Symmetry=a1 - MO Center= -9.2D-15, -1.2D-14, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.225614 1 Na pz 10 0.461446 1 Na s - 6 -0.349596 1 Na s 66 -0.245717 5 C s - 9 -0.231114 1 Na pz 24 -0.180405 2 O s - 38 -0.180405 3 O s - - Vector 26 Occ=0.000000D+00 E= 8.442650D-02 Symmetry=b1 - MO Center= -8.0D-16, 7.7D-16, 5.4D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.635420 4 C px 49 0.576329 4 C px - 67 -0.358146 5 C px 25 -0.341369 2 O px - 39 -0.341369 3 O px 21 -0.298240 2 O px - 35 -0.298240 3 O px 11 0.246686 1 Na px - 63 -0.231738 5 C px 7 -0.150296 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.335398D-01 Symmetry=a1 - MO Center= 1.7D-16, 5.7D-15, -3.0D+00, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.983378 1 Na s 10 -1.711723 1 Na s - 9 -0.421633 1 Na pz 13 0.364007 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.542753D-01 Symmetry=a1 - MO Center= 5.7D-16, -4.6D-14, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.812278 5 C s 76 -1.403088 6 H s - 78 -1.403088 7 H s 69 0.687943 5 C pz - 10 0.366835 1 Na s 13 0.246650 1 Na pz - 65 0.247044 5 C pz 6 -0.214046 1 Na s - 62 0.174981 5 C s - - Vector 29 Occ=0.000000D+00 E= 1.707880D-01 Symmetry=b2 - MO Center= -4.7D-18, 2.5D-14, 7.1D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.220409 6 H s 78 -1.220409 7 H s - 68 1.115055 5 C py 8 0.909109 1 Na py - 12 -0.519010 1 Na py 64 0.317897 5 C py - - Vector 30 Occ=0.000000D+00 E= 1.777709D-01 Symmetry=b1 - MO Center= 8.2D-16, 6.7D-16, -2.0D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.381046 1 Na px 11 -0.864540 1 Na px - 3 -0.222489 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.017857D-01 Symmetry=b2 - MO Center= -1.3D-17, 9.3D-15, -2.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.122223 1 Na py 76 -1.093302 6 H s - 78 1.093302 7 H s 68 -0.972939 5 C py - 12 -0.676141 1 Na py 64 -0.289570 5 C py - 54 0.179793 4 C py 4 -0.169229 1 Na py - 24 0.161096 2 O s 38 -0.161096 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.338997D-01 Symmetry=a1 - MO Center= -8.1D-16, -5.7D-15, -1.1D+00, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.505605 1 Na pz 52 1.204061 4 C s - 66 -1.177437 5 C s 6 0.905369 1 Na s - 69 0.839680 5 C pz 55 0.827655 4 C pz - 13 -0.747200 1 Na pz 10 -0.516595 1 Na s - 24 -0.329260 2 O s 38 -0.329260 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.824577D-01 Symmetry=a1 - MO Center= 5.8D-17, 1.2D-15, 1.0D+00, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 2.964311 4 C s 69 1.950223 5 C pz - 66 -1.580412 5 C s 55 1.174135 4 C pz - 9 -0.616169 1 Na pz 6 -0.356313 1 Na s - 27 -0.352798 2 O pz 41 -0.352798 3 O pz - 76 -0.348580 6 H s 78 -0.348580 7 H s - - Vector 34 Occ=0.000000D+00 E= 3.708914D-01 Symmetry=a1 - MO Center= -5.1D-17, -6.0D-14, -4.5D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.925630 4 C pz 52 -1.405298 4 C s - 66 -1.034775 5 C s 24 1.020997 2 O s - 38 1.020997 3 O s 69 0.993173 5 C pz - 26 0.759295 2 O py 40 -0.759295 3 O py - 51 0.419554 4 C pz 10 0.297853 1 Na s - - Vector 35 Occ=0.000000D+00 E= 3.851577D-01 Symmetry=b2 - MO Center= -1.5D-17, 7.7D-14, 5.9D-01, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.605067 4 C py 24 1.566755 2 O s - 38 -1.566755 3 O s 68 -1.003949 5 C py - 76 -0.774195 6 H s 78 0.774195 7 H s - 26 0.501258 2 O py 40 0.501258 3 O py - 27 0.463878 2 O pz 41 -0.463878 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.134763D-01 Symmetry=a2 - MO Center= 7.5D-17, 3.1D-16, -2.0D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.996767 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.168270D-01 Symmetry=b1 - MO Center= 2.0D-15, 2.8D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.962358 1 Na d 1 53 -0.245445 4 C px - 49 0.219981 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.210880D-01 Symmetry=a1 - MO Center= -1.5D-15, -2.4D-15, -1.6D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.923662 1 Na d 2 55 0.722149 4 C pz - 69 0.675419 5 C pz 66 -0.539594 5 C s - 24 0.321867 2 O s 38 0.321867 3 O s - 51 0.253081 4 C pz 16 0.243496 1 Na d 0 - 26 0.242139 2 O py 40 -0.242139 3 O py - - Vector 39 Occ=0.000000D+00 E= 5.386232D-01 Symmetry=b2 - MO Center= -6.1D-17, -1.9D-14, -1.5D+00, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.157553 1 Na d -1 54 -1.044698 4 C py - 8 0.412138 1 Na py 27 -0.410988 2 O pz - 41 0.410988 3 O pz 24 -0.281823 2 O s - 38 0.281823 3 O s 23 -0.248687 2 O pz - 37 0.248687 3 O pz 76 0.236542 6 H s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 6 Occ=1.000000D+00 E=-2.182033D+00 Symmetry=a1 - MO Center= 5.3D-18, 1.6D-18, -2.0D+00, r^2= 2.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.026774 1 Na s 1 -0.246126 1 Na s - - Vector 7 Occ=1.000000D+00 E=-1.114797D+00 Symmetry=a1 - MO Center= -7.1D-15, -7.2D-16, -1.9D+00, r^2= 3.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.984434 1 Na pz - - Vector 8 Occ=1.000000D+00 E=-1.114751D+00 Symmetry=b1 - MO Center= 6.9D-15, 3.6D-18, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.996048 1 Na px - - Vector 9 Occ=1.000000D+00 E=-1.113816D+00 Symmetry=b2 - MO Center= 1.1D-17, 5.9D-16, -2.0D+00, r^2= 2.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.995049 1 Na py - - Vector 10 Occ=1.000000D+00 E=-1.019305D+00 Symmetry=a1 - MO Center= 8.1D-17, 7.7D-15, 1.5D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.278705 2 O s 34 0.278705 3 O s - 24 0.273220 2 O s 38 0.273220 3 O s - 48 0.258698 4 C s - - Vector 11 Occ=1.000000D+00 E=-9.279659D-01 Symmetry=b2 - MO Center= -3.8D-31, -7.5D-15, 1.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.335664 2 O s 38 -0.335664 3 O s - 20 0.329792 2 O s 34 -0.329792 3 O s - 50 -0.258374 4 C py 19 -0.151401 2 O s - 33 0.151401 3 O s - - Vector 12 Occ=1.000000D+00 E=-6.802917D-01 Symmetry=a1 - MO Center= -3.5D-17, 4.8D-16, 1.7D+00, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.355352 5 C s 66 0.308381 5 C s - 51 0.230489 4 C pz 61 -0.181893 5 C s - - Vector 13 Occ=1.000000D+00 E=-5.002284D-01 Symmetry=a1 - MO Center= 2.2D-17, 1.1D-15, 1.2D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 65 -0.286933 5 C pz 48 0.271188 4 C s - 52 0.230237 4 C s 24 -0.227743 2 O s - 38 -0.227743 3 O s - - Vector 14 Occ=1.000000D+00 E=-4.359118D-01 Symmetry=b2 - MO Center= -2.0D-16, 2.4D-14, 1.3D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 0.345675 5 C py 50 0.234839 4 C py - 23 -0.179100 2 O pz 37 0.179100 3 O pz - 24 0.177628 2 O s 38 -0.177628 3 O s - 75 -0.177810 6 H s 77 0.177810 7 H s - - Vector 15 Occ=1.000000D+00 E=-4.289097D-01 Symmetry=a1 - MO Center= 8.1D-17, -2.5D-14, 6.1D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.349981 4 C pz 22 -0.295743 2 O py - 36 0.295743 3 O py 65 -0.240166 5 C pz - 24 0.196867 2 O s 38 0.196867 3 O s - 26 -0.172955 2 O py 40 0.172955 3 O py - - Vector 16 Occ=1.000000D+00 E=-3.905998D-01 Symmetry=b1 - MO Center= -3.2D-16, 9.1D-15, 3.1D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.382138 4 C px 21 0.310422 2 O px - 35 0.310422 3 O px 53 0.207121 4 C px - 25 0.194893 2 O px 39 0.194893 3 O px - - Vector 17 Occ=1.000000D+00 E=-3.820090D-01 Symmetry=b2 - MO Center= -4.1D-16, 1.5D-15, 9.7D-01, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 64 -0.285477 5 C py 50 0.282773 4 C py - 22 -0.246451 2 O py 36 -0.246451 3 O py - 23 -0.178213 2 O pz 37 0.178213 3 O pz - 75 0.173902 6 H s 77 -0.173902 7 H s - 76 0.172345 6 H s 78 -0.172345 7 H s - - Vector 18 Occ=1.000000D+00 E=-2.583476D-01 Symmetry=a1 - MO Center= 3.0D-17, 2.1D-14, 2.2D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.402755 2 O pz 37 0.402755 3 O pz - 27 0.281275 2 O pz 41 0.281275 3 O pz - 65 0.237205 5 C pz 66 -0.219498 5 C s - 6 -0.189098 1 Na s - - Vector 19 Occ=1.000000D+00 E=-2.463275D-01 Symmetry=a2 - MO Center= 5.0D-16, -9.2D-15, 1.2D-02, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.451522 2 O px 35 -0.451522 3 O px - 25 0.361815 2 O px 39 -0.361815 3 O px - - Vector 20 Occ=1.000000D+00 E=-2.390207D-01 Symmetry=b2 - MO Center= -3.4D-17, -2.5D-14, 1.0D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.336288 2 O pz 37 0.336288 3 O pz - 22 0.319013 2 O py 36 0.319013 3 O py - 26 0.258072 2 O py 40 0.258072 3 O py - 27 -0.229247 2 O pz 41 0.229247 3 O pz - - Vector 21 Occ=0.000000D+00 E=-8.729227D-02 Symmetry=b1 - MO Center= -6.0D-18, -4.7D-17, 1.5D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 0.488367 5 C px 63 0.450953 5 C px - 21 -0.216330 2 O px 35 -0.216330 3 O px - 25 -0.185873 2 O px 39 -0.185873 3 O px - 49 0.163972 4 C px - - Vector 22 Occ=0.000000D+00 E=-2.522762D-03 Symmetry=a1 - MO Center= -1.6D-16, -3.9D-16, -2.3D+00, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.131550 1 Na s 2 -0.198817 1 Na s - 66 -0.175102 5 C s - - Vector 23 Occ=0.000000D+00 E= 3.034465D-02 Symmetry=b1 - MO Center= 2.7D-15, 3.5D-16, -2.0D+00, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.030119 1 Na px - - Vector 24 Occ=0.000000D+00 E= 3.098639D-02 Symmetry=b2 - MO Center= -2.0D-29, 1.4D-19, -2.1D+00, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.085738 1 Na py - - Vector 25 Occ=0.000000D+00 E= 3.772283D-02 Symmetry=a1 - MO Center= -4.6D-15, -4.8D-16, -1.6D+00, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.229998 1 Na pz 10 0.475122 1 Na s - 6 -0.352435 1 Na s 66 -0.242002 5 C s - 9 -0.231963 1 Na pz 24 -0.183162 2 O s - 38 -0.183162 3 O s - - Vector 26 Occ=0.000000D+00 E= 1.076823D-01 Symmetry=b1 - MO Center= 1.5D-15, 1.2D-15, 7.7D-01, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.623995 4 C px 49 0.559792 4 C px - 67 -0.487668 5 C px 25 -0.328348 2 O px - 39 -0.328348 3 O px 21 -0.275951 2 O px - 35 -0.275951 3 O px 63 -0.270220 5 C px - 11 0.211605 1 Na px - - Vector 27 Occ=0.000000D+00 E= 1.336174D-01 Symmetry=a1 - MO Center= 3.3D-16, -6.3D-17, -3.0D+00, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.983388 1 Na s 10 -1.715242 1 Na s - 9 -0.427392 1 Na pz 13 0.362016 1 Na pz - - Vector 28 Occ=0.000000D+00 E= 1.655412D-01 Symmetry=a1 - MO Center= 1.8D-16, 1.6D-16, 2.4D+00, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 66 1.719252 5 C s 76 -1.425192 6 H s - 78 -1.425192 7 H s 69 0.811558 5 C pz - 10 0.307163 1 Na s 65 0.261671 5 C pz - 13 0.203832 1 Na pz 62 0.174226 5 C s - 9 0.158954 1 Na pz - - Vector 29 Occ=0.000000D+00 E= 1.733399D-01 Symmetry=b2 - MO Center= 1.8D-16, 3.8D-15, 3.4D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.136130 6 H s 78 -1.136130 7 H s - 68 1.047330 5 C py 8 0.995083 1 Na py - 12 -0.571632 1 Na py 64 0.294418 5 C py - 4 -0.155745 1 Na py - - Vector 30 Occ=0.000000D+00 E= 1.784592D-01 Symmetry=b1 - MO Center= -2.2D-16, 1.0D-15, -2.0D+00, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.381888 1 Na px 11 -0.864659 1 Na px - 3 -0.222501 1 Na px - - Vector 31 Occ=0.000000D+00 E= 2.041744D-01 Symmetry=b2 - MO Center= -2.1D-16, 2.7D-15, 1.0D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 76 1.191529 6 H s 78 -1.191529 7 H s - 68 1.069410 5 C py 8 -1.046778 1 Na py - 12 0.632032 1 Na py 64 0.313134 5 C py - 54 -0.190496 4 C py 4 0.157391 1 Na py - 24 -0.153866 2 O s 38 0.153866 3 O s - - Vector 32 Occ=0.000000D+00 E= 2.378356D-01 Symmetry=a1 - MO Center= -5.9D-16, -4.4D-15, -1.3D+00, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.541907 1 Na pz 66 -1.127583 5 C s - 52 0.961837 4 C s 6 0.947115 1 Na s - 13 -0.782599 1 Na pz 55 0.700094 4 C pz - 69 0.621713 5 C pz 10 -0.552950 1 Na s - 24 -0.316898 2 O s 38 -0.316898 3 O s - - Vector 33 Occ=0.000000D+00 E= 2.895725D-01 Symmetry=a1 - MO Center= 2.0D-16, 1.9D-15, 1.3D+00, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 52 3.140143 4 C s 69 1.992825 5 C pz - 66 -1.752698 5 C s 55 1.203856 4 C pz - 9 -0.492698 1 Na pz 27 -0.350848 2 O pz - 41 -0.350848 3 O pz 24 -0.316363 2 O s - 38 -0.316363 3 O s 76 -0.271802 6 H s - - Vector 34 Occ=0.000000D+00 E= 3.717552D-01 Symmetry=a1 - MO Center= -4.4D-17, 7.1D-17, -2.8D-02, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 1.961653 4 C pz 52 -1.319871 4 C s - 66 -1.089983 5 C s 69 1.037757 5 C pz - 24 1.010536 2 O s 38 1.010536 3 O s - 26 0.752781 2 O py 40 -0.752781 3 O py - 51 0.421188 4 C pz 9 0.289780 1 Na pz - - Vector 35 Occ=0.000000D+00 E= 3.861957D-01 Symmetry=b2 - MO Center= 1.4D-30, -7.2D-16, 5.9D-01, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 2.615641 4 C py 24 1.573083 2 O s - 38 -1.573083 3 O s 68 -1.029466 5 C py - 76 -0.791340 6 H s 78 0.791340 7 H s - 26 0.502096 2 O py 40 0.502096 3 O py - 27 0.463814 2 O pz 41 -0.463814 3 O pz - - Vector 36 Occ=0.000000D+00 E= 4.137323D-01 Symmetry=a2 - MO Center= 3.1D-16, 1.2D-16, -2.0D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.997282 1 Na d -2 - - Vector 37 Occ=0.000000D+00 E= 4.176658D-01 Symmetry=b1 - MO Center= 7.5D-16, 2.6D-15, -1.8D+00, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.962073 1 Na d 1 53 -0.250829 4 C px - 49 0.222625 4 C px - - Vector 38 Occ=0.000000D+00 E= 4.214220D-01 Symmetry=a1 - MO Center= -1.9D-16, -4.5D-15, -1.6D+00, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.922036 1 Na d 2 55 0.754485 4 C pz - 69 0.693395 5 C pz 66 -0.568135 5 C s - 24 0.331458 2 O s 38 0.331458 3 O s - 51 0.260034 4 C pz 26 0.249182 2 O py - 40 -0.249182 3 O py 16 0.241552 1 Na d 0 - - Vector 39 Occ=0.000000D+00 E= 5.391353D-01 Symmetry=b2 - MO Center= -2.4D-16, -1.0D-14, -1.5D+00, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.157966 1 Na d -1 54 -1.057814 4 C py - 8 0.413919 1 Na py 27 -0.414057 2 O pz - 41 0.414057 3 O pz 24 -0.287753 2 O s - 38 0.287753 3 O s 23 -0.249455 2 O pz - 37 0.249455 3 O pz 76 0.246729 6 H s - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 19 20 - overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 39 41 - overlap 0.997 0.994 0.994 0.999 1.000 1.000 1.000 1.000 1.000 0.962 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 49 48 50 - overlap 0.997 0.995 1.000 0.964 0.998 1.000 0.997 0.966 1.000 0.969 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.992 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 - overlap 0.992 1.000 1.000 0.998 1.000 0.997 1.000 0.987 0.997 1.000 - - - alpha 71 72 73 74 75 76 77 78 - beta 71 72 73 74 75 76 77 78 - overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7546 (Exact = 0.7500) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = -0.19913658 - - moments of inertia (a.u.) - ------------------ - 722.383255161410 0.000000000000 0.000000000000 - 0.000000000000 570.462641600112 0.000000000000 - 0.000000000000 0.000000000000 151.920613561299 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 - - 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 -2.476520 -2.250951 1.076532 -1.302101 - - 2 2 0 0 -20.401992 -11.225906 -9.176086 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 -26.384871 -53.334644 -52.159548 79.109322 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.596489 -161.094692 -147.510784 304.008987 - - - Parallel integral file used 29 records with 0 large values - - Line search: - step= 1.00 grad=-2.3D-05 hess= 7.7D-06 energy= -390.213988 mode=downhill - new step= 1.47 predicted energy= -390.213989 - - -------- - Step 8 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.99595508 - 2 o 8.0000 0.00000000 -1.12875868 -0.00031250 - 3 o 8.0000 0.00000000 1.12875868 -0.00031250 - 4 c 6.0000 0.00000000 0.00000000 0.60028435 - 5 c 6.0000 0.00000000 0.00000000 2.06804054 - 6 h 1.0000 0.00000000 -0.93914582 2.61434883 - 7 h 1.0000 0.00000000 0.93914582 2.61434883 - - Atomic Mass - ----------- - - na 22.989800 - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 169.1685944270 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.3641154890 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 4 5 6 - - - NWChem DFT Module - ----------------- - - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 3 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 11.000 1.755 - 2 8.000 1.720 - 3 8.000 1.720 - 4 6.000 2.000 - 5 6.000 2.000 - 6 1.000 1.300 - 7 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.77180818 1.755 - 2 0.00000000 -2.13304462 -0.00059055 1.720 - 3 0.00000000 2.13304462 -0.00059055 1.720 - 4 0.00000000 0.00000000 1.13437294 2.000 - 5 0.00000000 0.00000000 3.90802996 2.000 - 6 0.00000000 -1.77472826 4.94040293 1.300 - 7 0.00000000 1.77472826 4.94040293 1.300 - number of segments per atom = 32 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol - ...... end of -cosmo- initialization ...... - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 7 - No. of electrons : 41 - Alpha electrons : 21 - Beta electrons : 20 - Charge : 0 - Spin multiplicity: 2 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 78 - number of shells: 36 - 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. - --- ---------- --------- --------- --------- - na 1.80 88 11.0 434 - o 0.60 49 9.0 434 - c 0.70 49 13.0 434 - h 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 280 - 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 30 iters 30 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 : - - - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 a1 13 a1 14 b2 15 a1 - 16 b1 17 b2 18 a1 19 a2 20 b2 - 21 b1 22 a1 23 b1 24 b2 25 a1 - 26 b1 27 a1 28 a1 29 b2 30 b1 - 31 b2 - - Time after variat. SCF: 445.3 - Time prior to 1st pass: 445.3 - - Integral file = ./h2cco2na_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3622 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./h2cco2na_dat.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19323 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 - Stack Space remaining (MW): 13.11 13106339 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1650507809 -5.59D+02 1.80D-03 2.60D-03 448.7 - 1.79D-03 2.52D-03 - d= 0,ls=0.0,diis 2 -390.1678071693 -2.76D-03 4.74D-04 1.35D-03 450.0 - 4.57D-04 1.29D-03 - d= 0,ls=0.0,diis 3 -390.1682894574 -4.82D-04 1.43D-04 2.64D-04 451.3 + d= 0,ls=0.0,diis 1 -390.1652668477 -5.60D+02 1.73D-03 2.51D-03 58.4 + 1.74D-03 2.45D-03 + d= 0,ls=0.0,diis 2 -390.1679688495 -2.70D-03 4.52D-04 1.20D-03 58.8 + 4.36D-04 1.15D-03 + d= 0,ls=0.0,diis 3 -390.1683838279 -4.15D-04 1.42D-04 2.62D-04 59.2 1.39D-04 2.59D-04 - d= 0,ls=0.0,diis 4 -390.1683710551 -8.16D-05 5.02D-05 5.50D-05 452.6 - 4.97D-05 5.42D-05 - d= 0,ls=0.0,diis 5 -390.1683918291 -2.08D-05 1.30D-05 1.75D-06 453.9 - 1.19D-05 1.52D-06 - d= 0,ls=0.0,diis 6 -390.1683926759 -8.47D-07 2.29D-06 1.73D-08 455.1 - 2.15D-06 1.56D-08 + d= 0,ls=0.0,diis 4 -390.1684669738 -8.31D-05 4.82D-05 5.04D-05 59.6 + 4.69D-05 4.91D-05 + d= 0,ls=0.0,diis 5 -390.1684858783 -1.89D-05 1.26D-05 1.60D-06 60.0 + 1.16D-05 1.40D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -390.1684866571 -7.79D-07 1.99D-06 1.67D-08 60.4 + 2.12D-06 1.63D-08 + d= 0,ls=0.0,diis 7 -390.1684866693 -1.23D-08 1.08D-06 3.09D-09 60.7 + 1.08D-06 3.91D-09 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 + Heap Space remaining (MW): 12.04 12037228 Stack Space remaining (MW): 13.11 13106339 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2104009548 -4.20D-02 1.57D-03 2.35D-03 457.0 - 1.56D-03 2.30D-03 - d= 0,ls=0.0,diis 2 -390.2136037013 -3.20D-03 3.80D-04 9.44D-04 458.8 - 3.63D-04 9.17D-04 - d= 0,ls=0.0,diis 3 -390.2138451321 -2.41D-04 1.46D-04 3.75D-04 460.8 - 1.42D-04 3.69D-04 - d= 0,ls=0.0,diis 4 -390.2139732955 -1.28D-04 4.43D-05 3.74D-05 462.7 - 4.40D-05 3.66D-05 - d= 0,ls=0.0,diis 5 -390.2139889229 -1.56D-05 8.97D-06 9.21D-07 464.6 - 8.07D-06 7.93D-07 - d= 0,ls=0.0,diis 6 -390.2139893621 -4.39D-07 1.72D-06 2.09D-08 466.6 - 1.58D-06 1.86D-08 + d= 0,ls=0.0,diis 1 -390.2088894579 -4.04D-02 1.55D-03 2.38D-03 61.3 + 1.56D-03 2.33D-03 + d= 0,ls=0.0,diis 2 -390.2120603396 -3.17D-03 3.67D-04 8.25D-04 61.8 + 3.50D-04 7.96D-04 + d= 0,ls=0.0,diis 3 -390.2122803674 -2.20D-04 1.41D-04 3.22D-04 62.3 + 1.37D-04 3.16D-04 + d= 0,ls=0.0,diis 4 -390.2123877420 -1.07D-04 4.47D-05 4.01D-05 62.9 + 4.45D-05 3.97D-05 + d= 0,ls=0.0,diis 5 -390.2124039123 -1.62D-05 9.90D-06 1.08D-06 63.4 + 8.61D-06 8.88D-07 + d= 0,ls=0.0,diis 6 -390.2124044176 -5.05D-07 1.41D-06 1.64D-08 63.9 + 1.62D-06 1.78D-08 - Total DFT energy = -390.213989362091 - One electron energy = -877.859219641416 - Coulomb energy = 361.424154301004 - Exchange-Corr. energy = -43.336735698078 - Nuclear repulsion energy = 169.168594427010 + Total DFT energy = -390.212404417551 + One electron energy = -878.077108700097 + Coulomb energy = 361.564130533578 + Exchange-Corr. energy = -43.339029225122 + Nuclear repulsion energy = 169.336488721492 - Numeric. integr. density = 40.999998542949 + Numeric. integr. density = 40.999998792773 - Total iterative time = 21.2s + Total iterative time = 6.4s COSMO solvation results ----------------------- - gas phase energy = -390.1683926759 - sol phase energy = -390.2139893621 - (electrostatic) solvation energy = 0.0455966862 ( 28.61 kcal/mol) + gas phase energy = -390.1684866693 + sol phase energy = -390.2124044176 + (electrostatic) solvation energy = 0.0439177482 ( 27.56 kcal/mol) Occupations of the irreducible representations ---------------------------------------------- @@ -16286,569 +7614,570 @@ task dft optimize DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 6 Occ=1.000000D+00 E=-2.182191D+00 Symmetry=a1 - MO Center= 3.5D-17, 5.7D-18, -2.0D+00, r^2= 2.1D-01 + Vector 6 Occ=1.000000D+00 E=-2.180759D+00 Symmetry=a1 + MO Center= 1.2D-17, 1.7D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026778 1 Na s 1 -0.246127 1 Na s + 2 1.026771 1 Na s 1 -0.246126 1 Na s - Vector 7 Occ=1.000000D+00 E=-1.114966D+00 Symmetry=a1 - MO Center= -8.1D-14, -1.4D-15, -2.0D+00, r^2= 3.3D-01 + Vector 7 Occ=1.000000D+00 E=-1.113598D+00 Symmetry=b1 + MO Center= -1.1D-14, 2.1D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983905 1 Na pz + 3 0.996035 1 Na px - Vector 8 Occ=1.000000D+00 E=-1.114938D+00 Symmetry=b1 - MO Center= 8.0D-14, -1.0D-17, -2.0D+00, r^2= 2.4D-01 + Vector 8 Occ=1.000000D+00 E=-1.113510D+00 Symmetry=a1 + MO Center= 1.1D-14, 1.2D-15, -1.9D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.996054 1 Na px + 5 0.983761 1 Na pz - Vector 9 Occ=1.000000D+00 E=-1.113975D+00 Symmetry=b2 - MO Center= -1.2D-17, 1.2D-15, -2.0D+00, r^2= 2.4D-01 + Vector 9 Occ=1.000000D+00 E=-1.112486D+00 Symmetry=b2 + MO Center= -1.0D-17, -7.9D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.995037 1 Na py + 4 0.995028 1 Na py - Vector 10 Occ=1.000000D+00 E=-1.022836D+00 Symmetry=a1 - MO Center= 4.3D-17, 2.9D-16, 1.5D-01, r^2= 1.2D+00 + Vector 10 Occ=1.000000D+00 E=-1.021208D+00 Symmetry=a1 + MO Center= 3.8D-17, -7.0D-16, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280421 2 O s 34 0.280421 3 O s - 24 0.273972 2 O s 38 0.273972 3 O s - 48 0.255625 4 C s 5 -0.152322 1 Na pz + 20 0.280228 2 O s 34 0.280228 3 O s + 24 0.273401 2 O s 38 0.273401 3 O s + 48 0.256057 4 C s 5 -0.153207 1 Na pz - Vector 11 Occ=1.000000D+00 E=-9.325408D-01 Symmetry=b2 - MO Center= 7.9D-18, -1.3D-15, 1.5D-01, r^2= 1.4D+00 + Vector 11 Occ=1.000000D+00 E=-9.305135D-01 Symmetry=b2 + MO Center= 3.8D-31, -7.2D-17, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337135 2 O s 38 -0.337135 3 O s - 20 0.331639 2 O s 34 -0.331639 3 O s - 50 -0.255490 4 C py 19 -0.151874 2 O s - 33 0.151874 3 O s + 24 0.336784 2 O s 38 -0.336784 3 O s + 20 0.331593 2 O s 34 -0.331593 3 O s + 50 -0.256170 4 C py 19 -0.151842 2 O s + 33 0.151842 3 O s - Vector 12 Occ=1.000000D+00 E=-7.125554D-01 Symmetry=a1 - MO Center= 3.2D-16, -1.6D-15, 1.7D+00, r^2= 1.3D+00 + Vector 12 Occ=1.000000D+00 E=-7.126842D-01 Symmetry=a1 + MO Center= 7.4D-17, 7.3D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.376113 5 C s 66 0.372848 5 C s - 51 0.214312 4 C pz 61 -0.191414 5 C s + 62 0.376712 5 C s 66 0.373340 5 C s + 51 0.213716 4 C pz 61 -0.191727 5 C s - Vector 13 Occ=1.000000D+00 E=-5.083332D-01 Symmetry=a1 - MO Center= 1.6D-17, 8.6D-15, 1.2D+00, r^2= 2.7D+00 + Vector 13 Occ=1.000000D+00 E=-5.082899D-01 Symmetry=a1 + MO Center= 9.1D-18, 4.2D-15, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.307816 5 C pz 48 -0.270987 4 C s - 52 -0.240066 4 C s 24 0.222228 2 O s - 38 0.222228 3 O s + 65 0.313837 5 C pz 48 -0.269230 4 C s + 52 -0.237497 4 C s 24 0.218763 2 O s + 38 0.218763 3 O s - Vector 14 Occ=1.000000D+00 E=-4.424258D-01 Symmetry=b2 - MO Center= -5.1D-17, -2.0D-14, 1.4D+00, r^2= 2.7D+00 + Vector 14 Occ=1.000000D+00 E=-4.416512D-01 Symmetry=b2 + MO Center= 1.4D-16, -2.7D-14, 1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.372609 5 C py 50 0.218854 4 C py - 75 -0.179345 6 H s 77 0.179345 7 H s - 68 0.171662 5 C py 23 -0.168085 2 O pz - 37 0.168085 3 O pz 24 0.164907 2 O s - 38 -0.164907 3 O s + 64 0.377154 5 C py 50 0.213774 4 C py + 75 -0.182287 6 H s 77 0.182287 7 H s + 68 0.172712 5 C py 23 -0.164332 2 O pz + 37 0.164332 3 O pz 24 0.162198 2 O s + 38 -0.162198 3 O s - Vector 15 Occ=1.000000D+00 E=-4.327990D-01 Symmetry=a1 - MO Center= -1.1D-15, 1.8D-14, 5.5D-01, r^2= 2.4D+00 + Vector 15 Occ=1.000000D+00 E=-4.316381D-01 Symmetry=a1 + MO Center= 1.5D-20, 2.5D-14, 5.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.343486 4 C pz 22 -0.302003 2 O py - 36 0.302003 3 O py 65 -0.238542 5 C pz - 24 0.202629 2 O s 38 0.202629 3 O s - 26 -0.175608 2 O py 40 0.175608 3 O py + 51 0.341699 4 C pz 22 -0.304510 2 O py + 36 0.304510 3 O py 65 -0.233775 5 C pz + 24 0.206521 2 O s 38 0.206521 3 O s + 26 -0.176840 2 O py 40 0.176840 3 O py - Vector 16 Occ=1.000000D+00 E=-4.046500D-01 Symmetry=b1 - MO Center= 3.8D-16, 4.5D-15, 4.2D-01, r^2= 1.7D+00 + Vector 16 Occ=1.000000D+00 E=-4.030575D-01 Symmetry=b1 + MO Center= 2.1D-17, 4.0D-15, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365229 4 C px 21 0.303656 2 O px - 35 0.303656 3 O px 25 0.187873 2 O px - 39 0.187873 3 O px 53 0.188361 4 C px - 63 0.171397 5 C px + 49 0.365786 4 C px 21 0.302718 2 O px + 35 0.302718 3 O px 53 0.188340 4 C px + 25 0.186720 2 O px 39 0.186720 3 O px + 63 0.173828 5 C px - Vector 17 Occ=1.000000D+00 E=-3.858489D-01 Symmetry=b2 - MO Center= -2.6D-16, -1.8D-15, 8.4D-01, r^2= 3.1D+00 + Vector 17 Occ=1.000000D+00 E=-3.845785D-01 Symmetry=b2 + MO Center= -1.0D-30, -3.1D-15, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.294846 4 C py 64 -0.275472 5 C py - 22 -0.254139 2 O py 36 -0.254139 3 O py - 23 -0.189576 2 O pz 37 0.189576 3 O pz - 75 0.157833 6 H s 77 -0.157833 7 H s - 26 -0.153050 2 O py 40 -0.153050 3 O py + 50 0.298534 4 C py 64 -0.268611 5 C py + 22 -0.255450 2 O py 36 -0.255450 3 O py + 23 -0.193060 2 O pz 37 0.193060 3 O pz + 75 0.155095 6 H s 77 -0.155095 7 H s + 26 -0.153363 2 O py 40 -0.153363 3 O py - Vector 18 Occ=1.000000D+00 E=-2.638151D-01 Symmetry=a1 - MO Center= -9.6D-18, 1.9D-14, 2.2D-01, r^2= 2.3D+00 + Vector 18 Occ=1.000000D+00 E=-2.618823D-01 Symmetry=a1 + MO Center= -1.1D-16, 2.0D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403225 2 O pz 37 0.403225 3 O pz - 27 0.281399 2 O pz 41 0.281399 3 O pz - 65 0.240996 5 C pz 66 -0.230297 5 C s - 6 -0.183899 1 Na s + 23 0.403894 2 O pz 37 0.403894 3 O pz + 27 0.281303 2 O pz 41 0.281303 3 O pz + 65 0.239047 5 C pz 66 -0.234151 5 C s + 6 -0.183886 1 Na s - Vector 19 Occ=1.000000D+00 E=-2.619876D-01 Symmetry=a2 - MO Center= 2.3D-16, -2.4D-15, 1.1D-02, r^2= 1.8D+00 + Vector 19 Occ=1.000000D+00 E=-2.594800D-01 Symmetry=a2 + MO Center= -3.2D-16, 3.1D-15, 9.3D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.456510 2 O px 35 -0.456510 3 O px - 25 0.356795 2 O px 39 -0.356795 3 O px + 21 0.456715 2 O px 35 -0.456715 3 O px + 25 0.356585 2 O px 39 -0.356585 3 O px - Vector 20 Occ=1.000000D+00 E=-2.411181D-01 Symmetry=b2 - MO Center= -1.9D-16, -2.2D-14, 9.6D-02, r^2= 2.1D+00 + Vector 20 Occ=1.000000D+00 E=-2.385570D-01 Symmetry=b2 + MO Center= 3.9D-18, -2.1D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.337120 2 O pz 37 0.337120 3 O pz - 22 0.319647 2 O py 36 0.319647 3 O py - 26 0.257833 2 O py 40 0.257833 3 O py - 27 -0.229098 2 O pz 41 0.229098 3 O pz + 23 -0.336929 2 O pz 37 0.336929 3 O pz + 22 0.320408 2 O py 36 0.320408 3 O py + 26 0.258203 2 O py 40 0.258203 3 O py + 27 -0.228438 2 O pz 41 0.228438 3 O pz - Vector 21 Occ=1.000000D+00 E=-2.285177D-01 Symmetry=b1 - MO Center= -4.4D-17, -3.4D-15, 1.7D+00, r^2= 1.9D+00 + Vector 21 Occ=1.000000D+00 E=-2.282126D-01 Symmetry=b1 + MO Center= -1.4D-16, -8.5D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.549649 5 C px 67 0.469378 5 C px - 21 -0.208082 2 O px 35 -0.208082 3 O px - 25 -0.156299 2 O px 39 -0.156299 3 O px + 63 0.549515 5 C px 67 0.469970 5 C px + 21 -0.208791 2 O px 35 -0.208791 3 O px + 25 -0.156052 2 O px 39 -0.156052 3 O px - Vector 22 Occ=0.000000D+00 E=-2.877687D-03 Symmetry=a1 - MO Center= 2.0D-16, -3.2D-16, -2.3D+00, r^2= 8.9D+00 + Vector 22 Occ=0.000000D+00 E=-2.453655D-03 Symmetry=a1 + MO Center= 7.6D-15, 1.2D-14, -2.3D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.131074 1 Na s 2 -0.199231 1 Na s - 66 -0.185504 5 C s + 10 1.129211 1 Na s 2 -0.198716 1 Na s + 66 -0.185363 5 C s - Vector 23 Occ=0.000000D+00 E= 2.998912D-02 Symmetry=b1 - MO Center= 4.5D-16, 5.7D-16, -2.0D+00, r^2= 1.4D+01 + Vector 23 Occ=0.000000D+00 E= 3.026924D-02 Symmetry=b1 + MO Center= -7.3D-15, 5.9D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.020761 1 Na px 49 -0.150178 4 C px + 11 1.021662 1 Na px - Vector 24 Occ=0.000000D+00 E= 3.091286D-02 Symmetry=b2 - MO Center= 1.0D-17, 8.0D-15, -2.1D+00, r^2= 1.5D+01 + Vector 24 Occ=0.000000D+00 E= 3.131608D-02 Symmetry=b2 + MO Center= -5.1D-17, -1.2D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.085449 1 Na py + 12 1.086639 1 Na py - Vector 25 Occ=0.000000D+00 E= 3.705346D-02 Symmetry=a1 - MO Center= -7.8D-16, -8.3D-15, -1.6D+00, r^2= 1.6D+01 + Vector 25 Occ=0.000000D+00 E= 3.763463D-02 Symmetry=a1 + MO Center= 1.7D-16, -1.2D-16, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.225510 1 Na pz 10 0.460938 1 Na s - 6 -0.348890 1 Na s 66 -0.246281 5 C s - 9 -0.230575 1 Na pz 24 -0.180506 2 O s - 38 -0.180506 3 O s + 13 1.226434 1 Na pz 10 0.471046 1 Na s + 6 -0.349501 1 Na s 66 -0.251324 5 C s + 9 -0.233647 1 Na pz 24 -0.179775 2 O s + 38 -0.179775 3 O s - Vector 26 Occ=0.000000D+00 E= 8.437729D-02 Symmetry=b1 - MO Center= 1.4D-15, 1.1D-15, 5.4D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.641451D-02 Symmetry=b1 + MO Center= -4.2D-16, 7.1D-16, 5.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635062 4 C px 49 0.576280 4 C px - 67 -0.357524 5 C px 25 -0.341409 2 O px - 39 -0.341409 3 O px 21 -0.298303 2 O px - 35 -0.298303 3 O px 11 0.246756 1 Na px - 63 -0.231629 5 C px 7 -0.150256 1 Na px + 53 0.637045 4 C px 49 0.576593 4 C px + 67 -0.357524 5 C px 25 -0.342119 2 O px + 39 -0.342119 3 O px 21 -0.298730 2 O px + 35 -0.298730 3 O px 11 0.244525 1 Na px + 63 -0.230306 5 C px 7 -0.154090 1 Na px - Vector 27 Occ=0.000000D+00 E= 1.334792D-01 Symmetry=a1 - MO Center= -1.3D-15, 1.1D-15, -3.0D+00, r^2= 9.6D+00 + Vector 27 Occ=0.000000D+00 E= 1.338497D-01 Symmetry=a1 + MO Center= 2.5D-15, 4.7D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.984306 1 Na s 10 -1.712524 1 Na s - 9 -0.419810 1 Na pz 13 0.363189 1 Na pz + 6 1.979436 1 Na s 10 -1.709220 1 Na s + 9 -0.428208 1 Na pz 13 0.366352 1 Na pz - Vector 28 Occ=0.000000D+00 E= 1.541717D-01 Symmetry=a1 - MO Center= 4.0D-17, -1.8D-17, 2.4D+00, r^2= 4.6D+00 + Vector 28 Occ=0.000000D+00 E= 1.535515D-01 Symmetry=a1 + MO Center= -3.4D-16, 5.8D-17, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.813882 5 C s 76 -1.402613 6 H s - 78 -1.402613 7 H s 69 0.686369 5 C pz - 10 0.367375 1 Na s 13 0.246852 1 Na pz - 65 0.246673 5 C pz 6 -0.215474 1 Na s - 62 0.175193 5 C s + 66 1.826180 5 C s 76 -1.409698 6 H s + 78 -1.409698 7 H s 69 0.691977 5 C pz + 10 0.370111 1 Na s 13 0.250080 1 Na pz + 65 0.246821 5 C pz 6 -0.217141 1 Na s + 62 0.174523 5 C s - Vector 29 Occ=0.000000D+00 E= 1.707378D-01 Symmetry=b2 - MO Center= -5.1D-17, 3.9D-15, 7.1D-01, r^2= 1.0D+01 + Vector 29 Occ=0.000000D+00 E= 1.705042D-01 Symmetry=b2 + MO Center= -5.4D-17, -5.5D-16, 8.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.219277 6 H s 78 -1.219277 7 H s - 68 1.113537 5 C py 8 0.908653 1 Na py - 12 -0.519354 1 Na py 64 0.318003 5 C py + 76 1.251579 6 H s 78 -1.251579 7 H s + 68 1.139957 5 C py 8 0.873134 1 Na py + 12 -0.497536 1 Na py 64 0.328092 5 C py + 54 -0.153109 4 C py - Vector 30 Occ=0.000000D+00 E= 1.777456D-01 Symmetry=b1 - MO Center= 6.5D-17, -1.4D-17, -2.0D+00, r^2= 7.8D+00 + Vector 30 Occ=0.000000D+00 E= 1.781276D-01 Symmetry=b1 + MO Center= -2.4D-15, -7.3D-18, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380902 1 Na px 11 -0.864643 1 Na px - 3 -0.222468 1 Na px + 7 1.380849 1 Na px 11 -0.864253 1 Na px + 3 -0.222506 1 Na px - Vector 31 Occ=0.000000D+00 E= 2.016563D-01 Symmetry=b2 - MO Center= -5.2D-16, 2.9D-15, -2.6D-01, r^2= 1.1D+01 + Vector 31 Occ=0.000000D+00 E= 2.017713D-01 Symmetry=b2 + MO Center= -5.9D-16, 2.4D-15, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.121966 1 Na py 76 -1.091937 6 H s - 78 1.091937 7 H s 68 -0.971547 5 C py - 12 -0.676068 1 Na py 64 -0.289514 5 C py - 54 0.179239 4 C py 4 -0.169305 1 Na py - 24 0.160421 2 O s 38 -0.160421 3 O s + 8 1.149555 1 Na py 76 -1.050071 6 H s + 78 1.050071 7 H s 68 -0.930390 5 C py + 12 -0.690182 1 Na py 64 -0.279795 5 C py + 4 -0.173555 1 Na py 54 0.171542 4 C py + 24 0.161124 2 O s 38 -0.161124 3 O s - Vector 32 Occ=0.000000D+00 E= 2.337237D-01 Symmetry=a1 - MO Center= -6.7D-16, -1.2D-14, -1.1D+00, r^2= 8.1D+00 + Vector 32 Occ=0.000000D+00 E= 2.347793D-01 Symmetry=a1 + MO Center= -3.8D-16, -8.0D-15, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.502969 1 Na pz 52 1.205374 4 C s - 66 -1.172534 5 C s 6 0.899973 1 Na s - 69 0.840532 5 C pz 55 0.825495 4 C pz - 13 -0.746320 1 Na pz 10 -0.513663 1 Na s - 24 -0.328333 2 O s 38 -0.328333 3 O s + 9 1.500368 1 Na pz 52 1.216452 4 C s + 66 -1.179980 5 C s 6 0.907845 1 Na s + 69 0.859557 5 C pz 55 0.843020 4 C pz + 13 -0.740029 1 Na pz 10 -0.515317 1 Na s + 24 -0.326706 2 O s 38 -0.326706 3 O s - Vector 33 Occ=0.000000D+00 E= 2.822146D-01 Symmetry=a1 - MO Center= 8.8D-17, 5.5D-16, 1.0D+00, r^2= 5.1D+00 + Vector 33 Occ=0.000000D+00 E= 2.839483D-01 Symmetry=a1 + MO Center= -2.2D-18, -8.4D-16, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.958290 4 C s 69 1.945933 5 C pz - 66 -1.571667 5 C s 55 1.169106 4 C pz - 9 -0.617992 1 Na pz 6 -0.356672 1 Na s - 27 -0.352850 2 O pz 41 -0.352850 3 O pz - 76 -0.350290 6 H s 78 -0.350290 7 H s + 52 2.970284 4 C s 69 1.965269 5 C pz + 66 -1.568423 5 C s 55 1.180332 4 C pz + 9 -0.620329 1 Na pz 76 -0.367620 6 H s + 78 -0.367620 7 H s 6 -0.363295 1 Na s + 27 -0.353505 2 O pz 41 -0.353505 3 O pz - Vector 34 Occ=0.000000D+00 E= 3.709657D-01 Symmetry=a1 - MO Center= -4.9D-16, -8.0D-14, -4.5D-02, r^2= 3.7D+00 + Vector 34 Occ=0.000000D+00 E= 3.738316D-01 Symmetry=a1 + MO Center= -2.0D-16, -1.2D-13, -5.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.926608 4 C pz 52 -1.404376 4 C s - 66 -1.034397 5 C s 24 1.021686 2 O s - 38 1.021686 3 O s 69 0.994036 5 C pz - 26 0.759249 2 O py 40 -0.759249 3 O py - 51 0.419312 4 C pz 10 0.299199 1 Na s + 55 1.927698 4 C pz 52 -1.420340 4 C s + 24 1.028348 2 O s 38 1.028348 3 O s + 66 -1.027474 5 C s 69 0.994487 5 C pz + 26 0.761554 2 O py 40 -0.761554 3 O py + 51 0.416345 4 C pz 10 0.299378 1 Na s - Vector 35 Occ=0.000000D+00 E= 3.849603D-01 Symmetry=b2 - MO Center= 5.0D-17, 9.2D-14, 5.9D-01, r^2= 4.8D+00 + Vector 35 Occ=0.000000D+00 E= 3.867198D-01 Symmetry=b2 + MO Center= 5.7D-17, 1.3D-13, 6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.601216 4 C py 24 1.564324 2 O s - 38 -1.564324 3 O s 68 -1.001885 5 C py - 76 -0.773982 6 H s 78 0.773982 7 H s - 26 0.500539 2 O py 40 0.500539 3 O py - 27 0.463752 2 O pz 41 -0.463752 3 O pz + 54 2.599780 4 C py 24 1.564590 2 O s + 38 -1.564590 3 O s 68 -0.996984 5 C py + 76 -0.777615 6 H s 78 0.777615 7 H s + 26 0.498612 2 O py 40 0.498612 3 O py + 27 0.463996 2 O pz 41 -0.463996 3 O pz - Vector 36 Occ=0.000000D+00 E= 4.134279D-01 Symmetry=a2 - MO Center= 4.1D-16, 8.0D-16, -2.0D+00, r^2= 2.8D+00 + Vector 36 Occ=0.000000D+00 E= 4.146940D-01 Symmetry=a2 + MO Center= 6.4D-16, 1.5D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996702 1 Na d -2 + 14 0.997055 1 Na d -2 - Vector 37 Occ=0.000000D+00 E= 4.167081D-01 Symmetry=b1 - MO Center= 3.6D-15, 3.1D-15, -1.8D+00, r^2= 3.1D+00 + Vector 37 Occ=0.000000D+00 E= 4.184082D-01 Symmetry=b1 + MO Center= 1.8D-15, 2.9D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.962154 1 Na d 1 53 -0.245693 4 C px - 49 0.219595 4 C px + 17 0.963145 1 Na d 1 53 -0.245505 4 C px + 49 0.218702 4 C px - Vector 38 Occ=0.000000D+00 E= 4.210169D-01 Symmetry=a1 - MO Center= -2.5D-15, -4.9D-15, -1.6D+00, r^2= 4.1D+00 + Vector 38 Occ=0.000000D+00 E= 4.218584D-01 Symmetry=a1 + MO Center= -8.5D-16, -5.0D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.923435 1 Na d 2 55 0.722037 4 C pz - 69 0.675365 5 C pz 66 -0.538425 5 C s - 24 0.321934 2 O s 38 0.321934 3 O s - 51 0.253764 4 C pz 16 0.242872 1 Na d 0 - 26 0.242641 2 O py 40 -0.242641 3 O py + 18 0.923961 1 Na d 2 55 0.741688 4 C pz + 69 0.688115 5 C pz 66 -0.547691 5 C s + 24 0.333400 2 O s 38 0.333400 3 O s + 51 0.253303 4 C pz 26 0.248135 2 O py + 40 -0.248135 3 O py 16 0.239115 1 Na d 0 - Vector 39 Occ=0.000000D+00 E= 5.381052D-01 Symmetry=b2 - MO Center= 1.2D-16, -1.9D-14, -1.5D+00, r^2= 4.3D+00 + Vector 39 Occ=0.000000D+00 E= 5.401808D-01 Symmetry=b2 + MO Center= 9.1D-18, -2.0D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155433 1 Na d -1 54 -1.044602 4 C py - 8 0.408977 1 Na py 27 -0.409589 2 O pz - 41 0.409589 3 O pz 24 -0.284075 2 O s - 38 0.284075 3 O s 23 -0.248631 2 O pz - 37 0.248631 3 O pz 76 0.236598 6 H s + 15 1.159261 1 Na d -1 54 -1.040520 4 C py + 8 0.415871 1 Na py 27 -0.411039 2 O pz + 41 0.411039 3 O pz 24 -0.276221 2 O s + 38 0.276221 3 O s 23 -0.246816 2 O pz + 37 0.246816 3 O pz 76 0.234238 6 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 6 Occ=1.000000D+00 E=-2.182191D+00 Symmetry=a1 - MO Center= -5.2D-18, 1.8D-18, -2.0D+00, r^2= 2.1D-01 + Vector 6 Occ=1.000000D+00 E=-2.180759D+00 Symmetry=a1 + MO Center= 1.1D-17, 5.1D-19, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026779 1 Na s 1 -0.246127 1 Na s + 2 1.026772 1 Na s 1 -0.246126 1 Na s - Vector 7 Occ=1.000000D+00 E=-1.114909D+00 Symmetry=b1 - MO Center= 6.2D-13, 2.5D-17, -2.0D+00, r^2= 2.4D-01 + Vector 7 Occ=1.000000D+00 E=-1.113569D+00 Symmetry=b1 + MO Center= -9.2D-15, -2.6D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.996052 1 Na px + 3 0.996032 1 Na px - Vector 8 Occ=1.000000D+00 E=-1.114908D+00 Symmetry=a1 - MO Center= -6.2D-13, -2.9D-17, -2.0D+00, r^2= 3.3D-01 + Vector 8 Occ=1.000000D+00 E=-1.113451D+00 Symmetry=a1 + MO Center= 9.0D-15, 1.0D-15, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984674 1 Na pz + 5 0.984541 1 Na pz - Vector 9 Occ=1.000000D+00 E=-1.113978D+00 Symmetry=b2 - MO Center= -8.3D-17, -1.8D-18, -2.0D+00, r^2= 2.4D-01 + Vector 9 Occ=1.000000D+00 E=-1.112489D+00 Symmetry=b2 + MO Center= 1.0D-17, -6.1D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.995073 1 Na py + 4 0.995064 1 Na py - Vector 10 Occ=1.000000D+00 E=-1.019196D+00 Symmetry=a1 - MO Center= 7.2D-17, 4.7D-15, 1.5D-01, r^2= 1.2D+00 + Vector 10 Occ=1.000000D+00 E=-1.017556D+00 Symmetry=a1 + MO Center= 3.8D-17, -4.1D-16, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.278794 2 O s 34 0.278794 3 O s - 24 0.273280 2 O s 38 0.273280 3 O s - 48 0.258706 4 C s + 20 0.278602 2 O s 34 0.278602 3 O s + 24 0.272701 2 O s 38 0.272701 3 O s + 48 0.259183 4 C s - Vector 11 Occ=1.000000D+00 E=-9.278215D-01 Symmetry=b2 - MO Center= 6.7D-16, -4.9D-15, 1.5D-01, r^2= 1.4D+00 + Vector 11 Occ=1.000000D+00 E=-9.257754D-01 Symmetry=b2 + MO Center= -1.7D-16, -7.3D-16, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335669 2 O s 38 -0.335669 3 O s - 20 0.329825 2 O s 34 -0.329825 3 O s - 50 -0.258338 4 C py 19 -0.151408 2 O s - 33 0.151408 3 O s + 24 0.335296 2 O s 38 -0.335296 3 O s + 20 0.329776 2 O s 34 -0.329776 3 O s + 50 -0.259039 4 C py 19 -0.151374 2 O s + 33 0.151374 3 O s - Vector 12 Occ=1.000000D+00 E=-6.800940D-01 Symmetry=a1 - MO Center= 1.1D-16, -1.9D-15, 1.7D+00, r^2= 1.4D+00 + Vector 12 Occ=1.000000D+00 E=-6.801685D-01 Symmetry=a1 + MO Center= -1.1D-16, -8.6D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.355393 5 C s 66 0.308495 5 C s - 51 0.230257 4 C pz 61 -0.181900 5 C s + 62 0.356114 5 C s 66 0.309005 5 C s + 51 0.229684 4 C pz 61 -0.182299 5 C s - Vector 13 Occ=1.000000D+00 E=-5.002073D-01 Symmetry=a1 - MO Center= -9.0D-17, -2.2D-15, 1.2D+00, r^2= 2.9D+00 + Vector 13 Occ=1.000000D+00 E=-5.001670D-01 Symmetry=a1 + MO Center= 6.7D-18, 4.5D-16, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.286941 5 C pz 48 0.271246 4 C s - 52 0.230263 4 C s 24 -0.227704 2 O s - 38 -0.227704 3 O s + 65 -0.293521 5 C pz 48 0.269801 4 C s + 52 0.228193 4 C s 24 -0.224060 2 O s + 38 -0.224060 3 O s - Vector 14 Occ=1.000000D+00 E=-4.357280D-01 Symmetry=b2 - MO Center= 5.3D-16, -1.3D-14, 1.3D+00, r^2= 2.8D+00 + Vector 14 Occ=1.000000D+00 E=-4.348265D-01 Symmetry=b2 + MO Center= 2.5D-16, -1.8D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.345477 5 C py 50 0.235021 4 C py - 23 -0.179186 2 O pz 37 0.179186 3 O pz - 24 0.177624 2 O s 38 -0.177624 3 O s - 75 -0.177717 6 H s 77 0.177717 7 H s + 64 0.350509 5 C py 50 0.229840 4 C py + 75 -0.181112 6 H s 77 0.181112 7 H s + 23 -0.175416 2 O pz 24 0.175054 2 O s + 37 0.175416 3 O pz 38 -0.175054 3 O s - Vector 15 Occ=1.000000D+00 E=-4.288306D-01 Symmetry=a1 - MO Center= -4.7D-19, 1.8D-14, 6.1D-01, r^2= 2.5D+00 + Vector 15 Occ=1.000000D+00 E=-4.277751D-01 Symmetry=a1 + MO Center= 6.9D-16, 2.3D-14, 5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.349987 4 C pz 22 -0.295832 2 O py - 36 0.295832 3 O py 65 -0.240037 5 C pz - 24 0.196882 2 O s 38 0.196882 3 O s - 26 -0.173011 2 O py 40 0.173011 3 O py + 51 0.348537 4 C pz 22 -0.298859 2 O py + 36 0.298859 3 O py 65 -0.235123 5 C pz + 24 0.201310 2 O s 38 0.201310 3 O s + 26 -0.174498 2 O py 40 0.174498 3 O py - Vector 16 Occ=1.000000D+00 E=-3.904779D-01 Symmetry=b1 - MO Center= -1.6D-16, 6.9D-17, 3.1D-01, r^2= 1.6D+00 + Vector 16 Occ=1.000000D+00 E=-3.887610D-01 Symmetry=b1 + MO Center= -7.1D-16, 4.2D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382118 4 C px 21 0.310462 2 O px - 35 0.310462 3 O px 53 0.207196 4 C px - 25 0.194933 2 O px 39 0.194933 3 O px + 49 0.383131 4 C px 21 0.309832 2 O px + 35 0.309832 3 O px 53 0.207631 4 C px + 25 0.193895 2 O px 39 0.193895 3 O px - Vector 17 Occ=1.000000D+00 E=-3.819273D-01 Symmetry=b2 - MO Center= 1.2D-15, 2.4D-15, 9.8D-01, r^2= 3.2D+00 + Vector 17 Occ=1.000000D+00 E=-3.807592D-01 Symmetry=b2 + MO Center= 7.6D-17, -1.5D-15, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 -0.285648 5 C py 50 0.282647 4 C py - 22 -0.246257 2 O py 36 -0.246257 3 O py - 23 -0.178213 2 O pz 37 0.178213 3 O pz - 75 0.173989 6 H s 77 -0.173989 7 H s - 76 0.172445 6 H s 78 -0.172445 7 H s + 50 0.286869 4 C py 64 -0.278825 5 C py + 22 -0.247870 2 O py 36 -0.247870 3 O py + 23 -0.182149 2 O pz 37 0.182149 3 O pz + 75 0.171088 6 H s 76 0.171705 6 H s + 77 -0.171088 7 H s 78 -0.171705 7 H s - Vector 18 Occ=1.000000D+00 E=-2.583139D-01 Symmetry=a1 - MO Center= -1.2D-17, -2.6D-15, 2.2D-01, r^2= 2.3D+00 + Vector 18 Occ=1.000000D+00 E=-2.563842D-01 Symmetry=a1 + MO Center= 9.2D-18, 2.6D-14, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.402683 2 O pz 37 0.402683 3 O pz - 27 0.281223 2 O pz 41 0.281223 3 O pz - 65 0.237188 5 C pz 66 -0.219314 5 C s - 6 -0.188955 1 Na s + 23 0.403410 2 O pz 37 0.403410 3 O pz + 27 0.281188 2 O pz 41 0.281188 3 O pz + 65 0.235284 5 C pz 66 -0.222722 5 C s + 6 -0.189013 1 Na s - Vector 19 Occ=1.000000D+00 E=-2.462368D-01 Symmetry=a2 - MO Center= -2.8D-15, -4.1D-16, 1.2D-02, r^2= 1.9D+00 + Vector 19 Occ=1.000000D+00 E=-2.436612D-01 Symmetry=a2 + MO Center= 3.8D-18, -3.8D-15, 9.7D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.451538 2 O px 35 -0.451538 3 O px - 25 0.361828 2 O px 39 -0.361828 3 O px + 21 0.451734 2 O px 35 -0.451734 3 O px + 25 0.361626 2 O px 39 -0.361626 3 O px - Vector 20 Occ=1.000000D+00 E=-2.388874D-01 Symmetry=b2 - MO Center= 3.0D-16, 9.4D-17, 9.9D-02, r^2= 2.1D+00 + Vector 20 Occ=1.000000D+00 E=-2.363249D-01 Symmetry=b2 + MO Center= -4.6D-16, -3.0D-14, 9.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.336193 2 O pz 37 0.336193 3 O pz - 22 0.319159 2 O py 36 0.319159 3 O py - 26 0.258127 2 O py 40 0.258127 3 O py - 27 -0.229197 2 O pz 41 0.229197 3 O pz + 23 -0.335998 2 O pz 37 0.335998 3 O pz + 22 0.319939 2 O py 36 0.319939 3 O py + 26 0.258517 2 O py 40 0.258517 3 O py + 27 -0.228529 2 O pz 41 0.228529 3 O pz - Vector 21 Occ=0.000000D+00 E=-8.722222D-02 Symmetry=b1 - MO Center= -3.1D-17, -8.3D-16, 1.5D+00, r^2= 2.1D+00 + Vector 21 Occ=0.000000D+00 E=-8.680002D-02 Symmetry=b1 + MO Center= -5.4D-17, -1.6D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.488539 5 C px 63 0.450974 5 C px - 21 -0.216201 2 O px 35 -0.216201 3 O px - 25 -0.185809 2 O px 39 -0.185809 3 O px - 49 0.163896 4 C px + 67 0.490656 5 C px 63 0.451971 5 C px + 21 -0.215946 2 O px 35 -0.215946 3 O px + 25 -0.184745 2 O px 39 -0.184745 3 O px + 49 0.160116 4 C px - Vector 22 Occ=0.000000D+00 E=-2.550124D-03 Symmetry=a1 - MO Center= 3.5D-15, 5.8D-15, -2.3D+00, r^2= 8.9D+00 + Vector 22 Occ=0.000000D+00 E=-2.131542D-03 Symmetry=a1 + MO Center= -3.8D-15, -2.1D-15, -2.4D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.130942 1 Na s 2 -0.198897 1 Na s - 66 -0.174836 5 C s + 10 1.129006 1 Na s 2 -0.198364 1 Na s + 66 -0.174551 5 C s - Vector 23 Occ=0.000000D+00 E= 3.034088D-02 Symmetry=b1 - MO Center= -1.3D-14, 1.1D-16, -2.0D+00, r^2= 1.4D+01 + Vector 23 Occ=0.000000D+00 E= 3.059756D-02 Symmetry=b1 + MO Center= 1.4D-14, 3.7D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.030040 1 Na px + 11 1.030236 1 Na px - Vector 24 Occ=0.000000D+00 E= 3.097562D-02 Symmetry=b2 - MO Center= -4.8D-17, -6.1D-15, -2.1D+00, r^2= 1.5D+01 + Vector 24 Occ=0.000000D+00 E= 3.137941D-02 Symmetry=b2 + MO Center= -1.3D-17, -2.0D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.085520 1 Na py + 12 1.086705 1 Na py - Vector 25 Occ=0.000000D+00 E= 3.773952D-02 Symmetry=a1 - MO Center= 9.6D-15, -2.4D-16, -1.6D+00, r^2= 1.6D+01 + Vector 25 Occ=0.000000D+00 E= 3.833052D-02 Symmetry=a1 + MO Center= -1.1D-14, 2.8D-15, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229912 1 Na pz 10 0.474607 1 Na s - 6 -0.351755 1 Na s 66 -0.242423 5 C s - 9 -0.231456 1 Na pz 24 -0.183254 2 O s - 38 -0.183254 3 O s + 13 1.230870 1 Na pz 10 0.484744 1 Na s + 6 -0.352403 1 Na s 66 -0.247040 5 C s + 9 -0.234559 1 Na pz 24 -0.182506 2 O s + 38 -0.182506 3 O s - Vector 26 Occ=0.000000D+00 E= 1.076125D-01 Symmetry=b1 - MO Center= 5.5D-16, 8.3D-16, 7.7D-01, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 1.093536D-01 Symmetry=b1 + MO Center= -1.9D-15, 8.7D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.623616 4 C px 49 0.559773 4 C px - 67 -0.487140 5 C px 25 -0.328356 2 O px - 39 -0.328356 3 O px 21 -0.276003 2 O px - 35 -0.276003 3 O px 63 -0.270195 5 C px - 11 0.211666 1 Na px + 53 0.625537 4 C px 49 0.560288 4 C px + 67 -0.486202 5 C px 25 -0.329388 2 O px + 39 -0.329388 3 O px 21 -0.276807 2 O px + 35 -0.276807 3 O px 63 -0.268165 5 C px + 11 0.212996 1 Na px - Vector 27 Occ=0.000000D+00 E= 1.335570D-01 Symmetry=a1 - MO Center= -1.1D-16, 1.4D-16, -3.0D+00, r^2= 9.5D+00 + Vector 27 Occ=0.000000D+00 E= 1.339271D-01 Symmetry=a1 + MO Center= 3.0D-15, 8.5D-16, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.984365 1 Na s 10 -1.716076 1 Na s - 9 -0.425545 1 Na pz 13 0.361179 1 Na pz + 6 1.979683 1 Na s 10 -1.713095 1 Na s + 9 -0.433860 1 Na pz 13 0.364036 1 Na pz - Vector 28 Occ=0.000000D+00 E= 1.654567D-01 Symmetry=a1 - MO Center= 1.2D-16, 4.9D-15, 2.4D+00, r^2= 4.6D+00 + Vector 28 Occ=0.000000D+00 E= 1.648753D-01 Symmetry=a1 + MO Center= 9.5D-17, -3.5D-14, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.721376 5 C s 76 -1.424968 6 H s - 78 -1.424968 7 H s 69 0.810043 5 C pz - 10 0.307724 1 Na s 65 0.261377 5 C pz - 13 0.204044 1 Na pz 62 0.174425 5 C s - 9 0.157351 1 Na pz + 66 1.736796 5 C s 76 -1.433345 6 H s + 78 -1.433345 7 H s 69 0.814466 5 C pz + 10 0.309667 1 Na s 65 0.261285 5 C pz + 13 0.208443 1 Na pz 62 0.173954 5 C s + 9 0.152610 1 Na pz - Vector 29 Occ=0.000000D+00 E= 1.732932D-01 Symmetry=b2 - MO Center= 1.2D-17, -1.6D-15, 3.4D-01, r^2= 1.1D+01 + Vector 29 Occ=0.000000D+00 E= 1.732391D-01 Symmetry=b2 + MO Center= -2.4D-16, 3.1D-14, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.134717 6 H s 78 -1.134717 7 H s - 68 1.045574 5 C py 8 0.994927 1 Na py - 12 -0.572166 1 Na py 64 0.294430 5 C py - 4 -0.155797 1 Na py + 76 1.170567 6 H s 78 -1.170567 7 H s + 68 1.075723 5 C py 8 0.961566 1 Na py + 12 -0.551484 1 Na py 64 0.305274 5 C py + 4 -0.150759 1 Na py - Vector 30 Occ=0.000000D+00 E= 1.784302D-01 Symmetry=b1 - MO Center= -1.4D-15, 1.8D-15, -2.0D+00, r^2= 7.8D+00 + Vector 30 Occ=0.000000D+00 E= 1.788089D-01 Symmetry=b1 + MO Center= -8.3D-16, 1.3D-15, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381738 1 Na px 11 -0.864749 1 Na px - 3 -0.222482 1 Na px + 7 1.381590 1 Na px 11 -0.864227 1 Na px + 3 -0.222507 1 Na px - Vector 31 Occ=0.000000D+00 E= 2.040475D-01 Symmetry=b2 - MO Center= -3.7D-16, -1.2D-15, 1.0D-01, r^2= 1.1D+01 + Vector 31 Occ=0.000000D+00 E= 2.040244D-01 Symmetry=b2 + MO Center= -2.4D-16, 6.7D-15, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.190406 6 H s 78 -1.190406 7 H s - 68 1.068204 5 C py 8 -1.046256 1 Na py - 12 0.631755 1 Na py 64 0.313181 5 C py - 54 -0.189792 4 C py 4 0.157419 1 Na py - 24 -0.153111 2 O s 38 0.153111 3 O s + 76 -1.150878 6 H s 78 1.150878 7 H s + 8 1.076703 1 Na py 68 -1.028759 5 C py + 12 -0.647659 1 Na py 64 -0.304240 5 C py + 54 0.182812 4 C py 4 -0.162099 1 Na py + 24 0.154392 2 O s 38 -0.154392 3 O s - Vector 32 Occ=0.000000D+00 E= 2.376607D-01 Symmetry=a1 - MO Center= 1.1D-15, -8.6D-15, -1.3D+00, r^2= 8.0D+00 + Vector 32 Occ=0.000000D+00 E= 2.387291D-01 Symmetry=a1 + MO Center= 4.1D-16, -7.0D-15, -1.2D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.539686 1 Na pz 66 -1.123330 5 C s - 52 0.963019 4 C s 6 0.941990 1 Na s - 13 -0.781859 1 Na pz 55 0.698257 4 C pz - 69 0.622540 5 C pz 10 -0.550115 1 Na s - 24 -0.315867 2 O s 38 -0.315867 3 O s + 9 1.536945 1 Na pz 66 -1.132858 5 C s + 52 0.978594 4 C s 6 0.949734 1 Na s + 13 -0.775700 1 Na pz 55 0.717501 4 C pz + 69 0.644183 5 C pz 10 -0.551863 1 Na s + 24 -0.314849 2 O s 38 -0.314849 3 O s - Vector 33 Occ=0.000000D+00 E= 2.893316D-01 Symmetry=a1 - MO Center= -2.4D-16, -4.1D-16, 1.3D+00, r^2= 4.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.909610D-01 Symmetry=a1 + MO Center= -1.1D-16, -2.6D-16, 1.2D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.134464 4 C s 69 1.988929 5 C pz - 66 -1.744112 5 C s 55 1.199043 4 C pz - 9 -0.494240 1 Na pz 27 -0.350925 2 O pz - 41 -0.350925 3 O pz 24 -0.316786 2 O s - 38 -0.316786 3 O s 76 -0.273660 6 H s + 52 3.145878 4 C s 69 2.010129 5 C pz + 66 -1.739588 5 C s 55 1.212240 4 C pz + 9 -0.498724 1 Na pz 27 -0.351899 2 O pz + 41 -0.351899 3 O pz 24 -0.314066 2 O s + 38 -0.314066 3 O s 76 -0.293348 6 H s - Vector 34 Occ=0.000000D+00 E= 3.718280D-01 Symmetry=a1 - MO Center= -2.6D-16, -6.7D-14, -2.9D-02, r^2= 3.8D+00 + Vector 34 Occ=0.000000D+00 E= 3.746678D-01 Symmetry=a1 + MO Center= 1.8D-16, -9.2D-14, -4.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.962305 4 C pz 52 -1.319412 4 C s - 66 -1.089156 5 C s 69 1.038270 5 C pz - 24 1.011241 2 O s 38 1.011241 3 O s - 26 0.752733 2 O py 40 -0.752733 3 O py - 51 0.420928 4 C pz 10 0.292357 1 Na s + 55 1.962295 4 C pz 52 -1.337680 4 C s + 66 -1.079451 5 C s 69 1.037500 5 C pz + 24 1.018077 2 O s 38 1.018077 3 O s + 26 0.755177 2 O py 40 -0.755177 3 O py + 51 0.417887 4 C pz 10 0.292775 1 Na s - Vector 35 Occ=0.000000D+00 E= 3.859970D-01 Symmetry=b2 - MO Center= 5.7D-17, 8.0D-14, 5.9D-01, r^2= 4.8D+00 + Vector 35 Occ=0.000000D+00 E= 3.877483D-01 Symmetry=b2 + MO Center= -5.1D-17, 1.0D-13, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.611791 4 C py 24 1.570647 2 O s - 38 -1.570647 3 O s 68 -1.027473 5 C py - 76 -0.791197 6 H s 78 0.791197 7 H s - 26 0.501377 2 O py 40 0.501377 3 O py - 27 0.463688 2 O pz 41 -0.463688 3 O pz + 54 2.610671 4 C py 24 1.571070 2 O s + 38 -1.571070 3 O s 68 -1.022856 5 C py + 76 -0.794979 6 H s 78 0.794979 7 H s + 26 0.499487 2 O py 40 0.499487 3 O py + 27 0.463996 2 O pz 41 -0.463996 3 O pz - Vector 36 Occ=0.000000D+00 E= 4.136816D-01 Symmetry=a2 - MO Center= 5.5D-16, -7.3D-16, -2.0D+00, r^2= 2.8D+00 + Vector 36 Occ=0.000000D+00 E= 4.149478D-01 Symmetry=a2 + MO Center= 6.0D-16, -8.5D-17, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997213 1 Na d -2 + 14 0.997564 1 Na d -2 - Vector 37 Occ=0.000000D+00 E= 4.175430D-01 Symmetry=b1 - MO Center= 1.3D-15, 3.3D-15, -1.8D+00, r^2= 3.1D+00 + Vector 37 Occ=0.000000D+00 E= 4.192520D-01 Symmetry=b1 + MO Center= -3.1D-15, 2.9D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961875 1 Na d 1 53 -0.251059 4 C px - 49 0.222213 4 C px + 17 0.962826 1 Na d 1 53 -0.251034 4 C px + 49 0.221389 4 C px - Vector 38 Occ=0.000000D+00 E= 4.213516D-01 Symmetry=a1 - MO Center= -5.4D-16, -2.0D-15, -1.6D+00, r^2= 4.2D+00 + Vector 38 Occ=0.000000D+00 E= 4.221977D-01 Symmetry=a1 + MO Center= 3.5D-15, -1.1D-14, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921778 1 Na d 2 55 0.754555 4 C pz - 69 0.693544 5 C pz 66 -0.567132 5 C s - 24 0.331556 2 O s 38 0.331556 3 O s - 51 0.260727 4 C pz 26 0.249707 2 O py - 40 -0.249707 3 O py 16 0.240922 1 Na d 0 + 18 0.922179 1 Na d 2 55 0.775123 4 C pz + 69 0.706868 5 C pz 66 -0.576462 5 C s + 24 0.343561 2 O s 38 0.343561 3 O s + 51 0.260470 4 C pz 26 0.255562 2 O py + 40 -0.255562 3 O py 16 0.237121 1 Na d 0 - Vector 39 Occ=0.000000D+00 E= 5.386154D-01 Symmetry=b2 - MO Center= -9.6D-17, -1.7D-14, -1.5D+00, r^2= 4.3D+00 + Vector 39 Occ=0.000000D+00 E= 5.406952D-01 Symmetry=b2 + MO Center= -1.5D-17, -1.8D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155843 1 Na d -1 54 -1.057759 4 C py - 8 0.410748 1 Na py 27 -0.412662 2 O pz - 41 0.412662 3 O pz 24 -0.290033 2 O s - 38 0.290033 3 O s 23 -0.249401 2 O pz - 37 0.249401 3 O pz 76 0.246808 6 H s + 15 1.159734 1 Na d -1 54 -1.053934 4 C py + 8 0.417682 1 Na py 27 -0.414163 2 O pz + 41 0.414163 3 O pz 24 -0.282284 2 O s + 38 0.282284 3 O s 23 -0.247600 2 O pz + 37 0.247600 3 O pz 76 0.244565 6 H s alpha - beta orbital overlaps @@ -16856,7 +8185,7 @@ task dft optimize alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 10 + beta 1 2 3 4 5 6 7 8 9 10 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -16867,17 +8196,17 @@ task dft optimize alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 + overlap 0.979 1.000 0.999 1.000 1.000 0.986 1.000 0.997 0.997 1.000 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 41 - overlap 0.997 0.994 0.994 0.999 1.000 1.000 1.000 1.000 1.000 0.962 + overlap 0.997 0.994 0.995 1.000 1.000 1.000 1.000 1.000 1.000 0.962 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 43 44 45 46 47 49 48 50 - overlap 0.997 0.996 1.000 0.964 0.998 1.000 0.997 0.967 1.000 0.969 + overlap 0.997 0.995 1.000 0.965 0.998 1.000 0.997 0.966 1.000 0.968 alpha 51 52 53 54 55 56 57 58 59 60 @@ -16902,13 +8231,13 @@ task dft optimize center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20081480 + x = 0.00000000 y = 0.00000000 z = -0.20230239 moments of inertia (a.u.) ------------------ - 723.608565292883 0.000000000000 0.000000000000 - 0.000000000000 571.710130787127 0.000000000000 - 0.000000000000 0.000000000000 151.898434505756 + 722.073777811734 0.000000000000 0.000000000000 + 0.000000000000 570.585323676537 0.000000000000 + 0.000000000000 0.000000000000 151.488454135198 Multipole analysis of the density --------------------------------- @@ -16919,17 +8248,131 @@ task dft optimize 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 -2.482487 -2.224192 1.105820 -1.364115 + 1 0 0 1 -2.501492 -2.203699 1.122504 -1.420298 - 2 2 0 0 -20.403453 -11.226874 -9.176579 0.000000 + 2 2 0 0 -20.400339 -11.224711 -9.175628 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 -26.385360 -53.328267 -52.154484 79.097390 + 2 0 2 0 -26.393967 -53.215078 -52.039683 78.860795 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.549837 -161.406261 -147.807651 304.664075 + 2 0 0 2 -4.685246 -161.229131 -147.653859 304.197744 - Parallel integral file used 29 records with 0 large values + Parallel integral file used 31 records with 0 large values + + Line search: + step= 1.00 grad=-2.5D-04 hess= 1.2D-04 energy= -390.212404 mode=accept + new step= 1.00 predicted energy= -390.212404 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 na 11.0000 0.00000000 0.00000000 -1.99402603 + 2 o 8.0000 0.00000000 -1.12741669 -0.00230945 + 3 o 8.0000 0.00000000 1.12741669 -0.00230945 + 4 c 6.0000 0.00000000 0.00000000 0.59882871 + 5 c 6.0000 0.00000000 0.00000000 2.06528350 + 6 h 1.0000 0.00000000 -0.93439302 2.61748761 + 7 h 1.0000 0.00000000 0.93439302 2.61748761 + + Atomic Mass + ----------- + + na 22.989800 + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 169.3364887215 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -1.4202975960 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 4 5 6 + + + NWChem DFT Module + ----------------- + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.40 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.98724 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 11.000 1.755 + 2 8.000 1.720 + 3 8.000 1.720 + 4 6.000 2.000 + 5 6.000 2.000 + 6 1.000 1.300 + 7 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 -3.76816281 1.755 + 2 0.00000000 -2.13050862 -0.00436424 1.720 + 3 0.00000000 2.13050862 -0.00436424 1.720 + 4 0.00000000 0.00000000 1.13162217 2.000 + 5 0.00000000 0.00000000 3.90281989 2.000 + 6 0.00000000 -1.76574677 4.94633436 1.300 + 7 0.00000000 1.76574677 4.94633436 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 8, 24 ) 24 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 104 + molecular surface = 92.898 angstrom**2 + molecular volume = 54.975 angstrom**3 + G(cav/disp) = 1.324 kcal/mol + ...... end of -cosmo- initialization ...... + + + + The DFT is already converged + + Total DFT energy = -390.212404417551 @@ -16948,25 +8391,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.771808 0.000000 0.000000 0.000113 - 2 o 0.000000 -2.133045 -0.000591 0.000000 -0.000078 0.000110 - 3 o 0.000000 2.133045 -0.000591 0.000000 0.000078 0.000110 - 4 c 0.000000 0.000000 1.134373 0.000000 0.000000 -0.000830 - 5 c 0.000000 0.000000 3.908030 0.000000 0.000000 0.000390 - 6 h 0.000000 -1.774728 4.940403 0.000000 -0.000166 0.000054 - 7 h 0.000000 1.774728 4.940403 0.000000 0.000166 0.000054 + 1 na 0.000000 0.000000 -3.768163 0.000000 0.000000 0.000259 + 2 o 0.000000 -2.130509 -0.004364 0.000000 0.000056 -0.000064 + 3 o 0.000000 2.130509 -0.004364 0.000000 -0.000056 -0.000064 + 4 c 0.000000 0.000000 1.131622 0.000000 0.000000 0.000855 + 5 c 0.000000 0.000000 3.902820 0.000000 0.000000 -0.001510 + 6 h 0.000000 -1.765747 4.946334 0.000000 0.000133 0.000262 + 7 h 0.000000 1.765747 4.946334 0.000000 -0.000133 0.000262 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.59 | 9.68 | + | CPU | 0.12 | 2.34 | ---------------------------------------- - | WALL | 0.59 | 9.69 | + | WALL | 0.12 | 2.35 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -390.21398936 -1.7D-05 0.00050 0.00009 0.00527 0.01989 482.6 +@ 4 -390.21240442 -1.3D-04 0.00099 0.00017 0.01077 0.02804 79.9 ok @@ -16978,27 +8421,27 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29275 -0.00001 - 2 Stretch 1 3 2.29275 -0.00001 - 3 Stretch 1 4 2.59624 -0.00006 - 4 Stretch 2 4 1.27860 -0.00001 - 5 Stretch 3 4 1.27860 -0.00001 - 6 Stretch 4 5 1.46776 0.00050 - 7 Stretch 5 6 1.08648 0.00017 - 8 Stretch 5 7 1.08648 0.00017 - 9 Bend 1 2 4 88.52382 -0.00004 - 10 Bend 1 3 4 88.52382 -0.00004 - 11 Bend 1 4 2 61.98318 0.00004 - 12 Bend 1 4 3 61.98318 0.00004 - 13 Bend 2 1 3 58.98601 0.00002 - 14 Bend 2 1 4 29.49301 0.00001 - 15 Bend 2 4 3 123.96635 0.00007 - 16 Bend 2 4 5 118.01682 -0.00004 - 17 Bend 3 1 4 29.49301 0.00001 - 18 Bend 3 4 5 118.01682 -0.00004 - 19 Bend 4 5 6 120.18689 -0.00001 - 20 Bend 4 5 7 120.18689 -0.00001 - 21 Bend 6 5 7 119.62622 0.00003 + 1 Stretch 1 2 2.28867 -0.00009 + 2 Stretch 1 3 2.28867 -0.00009 + 3 Stretch 1 4 2.59285 -0.00010 + 4 Stretch 2 4 1.27767 -0.00003 + 5 Stretch 3 4 1.27767 -0.00003 + 6 Stretch 4 5 1.46645 -0.00099 + 7 Stretch 5 6 1.08537 0.00002 + 8 Stretch 5 7 1.08537 0.00002 + 9 Bend 1 2 4 88.55437 -0.00001 + 10 Bend 1 3 4 88.55437 -0.00001 + 11 Bend 1 4 2 61.93348 0.00000 + 12 Bend 1 4 3 61.93348 0.00000 + 13 Bend 2 1 3 59.02430 0.00002 + 14 Bend 2 1 4 29.51215 0.00001 + 15 Bend 2 4 3 123.86696 0.00000 + 16 Bend 2 4 5 118.06652 0.00000 + 17 Bend 3 1 4 29.51215 0.00001 + 18 Bend 3 4 5 118.06652 0.00000 + 19 Bend 4 5 6 120.58208 0.00011 + 20 Bend 4 5 7 120.58208 0.00011 + 21 Bend 6 5 7 118.83584 -0.00021 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -17034,7 +8477,7 @@ task dft optimize -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 11.000 1.755 @@ -17049,28 +8492,28 @@ task dft optimize -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.77281208 1.755 - 2 0.00000000 -2.13273296 -0.00049571 1.720 - 3 0.00000000 2.13273296 -0.00049571 1.720 - 4 0.00000000 0.00000000 1.13531885 2.000 - 5 0.00000000 0.00000000 3.90788530 2.000 - 6 0.00000000 -1.77411671 4.94040942 1.300 - 7 0.00000000 1.77411671 4.94040942 1.300 + 1 0.00000000 0.00000000 -3.77263510 1.755 + 2 0.00000000 -2.13043511 -0.00362868 1.720 + 3 0.00000000 2.13043511 -0.00362868 1.720 + 4 0.00000000 0.00000000 1.13217934 2.000 + 5 0.00000000 0.00000000 3.90533164 2.000 + 6 0.00000000 -1.76711367 4.94630049 1.300 + 7 0.00000000 1.76711367 4.94630049 1.300 number of segments per atom = 32 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 8, 24 ) 24 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 104 + molecular surface = 92.898 angstrom**2 + molecular volume = 54.975 angstrom**3 + G(cav/disp) = 1.324 kcal/mol ...... end of -cosmo- initialization ...... @@ -17157,7 +8600,7 @@ task dft optimize Orbital symmetries: 1 a1 2 b2 3 a1 4 a1 5 a1 - 6 a1 7 a1 8 b1 9 b2 10 a1 + 6 a1 7 b1 8 a1 9 b2 10 a1 11 b2 12 a1 13 a1 14 b2 15 a1 16 b1 17 b2 18 a1 19 a2 20 b2 21 b1 22 a1 23 b1 24 b2 25 a1 @@ -17182,81 +8625,87 @@ task dft optimize 26 b1 27 a1 28 a1 29 b2 30 b1 31 b2 - Time after variat. SCF: 479.0 - Time prior to 1st pass: 479.0 + Time after variat. SCF: 67.0 + Time prior to 1st pass: 67.0 - Integral file = ./h2cco2na_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 3622 + Max. records in memory = 14 Max. records in file = 2207 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% - Grid_pts file = ./h2cco2na_dat.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 45 Max. recs in file = 19323 + Max. records in memory = 12 Max. recs in file = 11774 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 + Heap Space remaining (MW): 12.04 12037244 Stack Space remaining (MW): 13.11 13106339 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -390.1650258008 -5.59D+02 1.80D-03 2.61D-03 482.6 - 1.80D-03 2.53D-03 - d= 0,ls=0.0,diis 2 -390.1677909871 -2.77D-03 4.74D-04 1.35D-03 484.0 - 4.57D-04 1.29D-03 - d= 0,ls=0.0,diis 3 -390.1682684845 -4.77D-04 1.45D-04 2.71D-04 485.3 - 1.40D-04 2.67D-04 - d= 0,ls=0.0,diis 4 -390.1683527805 -8.43D-05 5.04D-05 5.51D-05 486.7 - 4.96D-05 5.41D-05 - d= 0,ls=0.0,diis 5 -390.1683735867 -2.08D-05 1.30D-05 1.74D-06 488.0 - 1.20D-05 1.52D-06 - d= 0,ls=0.0,diis 6 -390.1683744318 -8.45D-07 2.26D-06 1.75D-08 489.4 - 2.15D-06 1.54D-08 + d= 0,ls=0.0,diis 1 -390.1651262698 -5.59D+02 1.77D-03 2.61D-03 68.0 + 1.77D-03 2.54D-03 + d= 0,ls=0.0,diis 2 -390.1678841399 -2.76D-03 4.56D-04 1.21D-03 68.3 + 4.41D-04 1.15D-03 + d= 0,ls=0.0,diis 3 -390.1683225370 -4.38D-04 1.39D-04 2.29D-04 68.7 + 1.34D-04 2.24D-04 + d= 0,ls=0.0,diis 4 -390.1683942521 -7.17D-05 4.77D-05 4.98D-05 69.0 + 4.72D-05 4.97D-05 + d= 0,ls=0.0,diis 5 -390.1684126997 -1.84D-05 1.34D-05 1.89D-06 69.4 + 1.20D-05 1.61D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -390.1684136054 -9.06D-07 2.05D-06 1.40D-08 69.7 + 2.16D-06 1.61D-08 + d= 0,ls=0.0,diis 7 -390.1684136179 -1.25D-08 1.02D-06 2.98D-09 70.1 + 1.12D-06 4.18D-09 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.27 9273291 + Heap Space remaining (MW): 12.04 12037244 Stack Space remaining (MW): 13.11 13106339 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -390.2104014007 -4.20D-02 1.57D-03 2.35D-03 491.3 - 1.57D-03 2.30D-03 - d= 0,ls=0.0,diis 2 -390.2136043427 -3.20D-03 3.80D-04 9.45D-04 493.3 - 3.63D-04 9.18D-04 - d= 0,ls=0.0,diis 3 -390.2138458186 -2.41D-04 1.46D-04 3.76D-04 495.2 - 1.42D-04 3.69D-04 - d= 0,ls=0.0,diis 4 -390.2139740768 -1.28D-04 4.43D-05 3.74D-05 497.2 - 4.41D-05 3.66D-05 - d= 0,ls=0.0,diis 5 -390.2139897077 -1.56D-05 8.97D-06 9.21D-07 499.1 - 8.07D-06 7.92D-07 - d= 0,ls=0.0,diis 6 -390.2139901459 -4.38D-07 1.73D-06 2.10D-08 501.0 - 1.58D-06 1.86D-08 + d= 0,ls=0.0,diis 1 -390.2088850747 -4.05D-02 1.55D-03 2.38D-03 70.6 + 1.56D-03 2.34D-03 + d= 0,ls=0.0,diis 2 -390.2120626875 -3.18D-03 3.68D-04 8.28D-04 71.1 + 3.50D-04 7.98D-04 + d= 0,ls=0.0,diis 3 -390.2122834035 -2.21D-04 1.41D-04 3.22D-04 71.6 + 1.37D-04 3.16D-04 + d= 0,ls=0.0,diis 4 -390.2123909469 -1.08D-04 4.48D-05 4.02D-05 72.1 + 4.46D-05 3.98D-05 + d= 0,ls=0.0,diis 5 -390.2124071567 -1.62D-05 9.90D-06 1.08D-06 72.6 + 8.62D-06 8.89D-07 + d= 0,ls=0.0,diis 6 -390.2124076602 -5.03D-07 1.41D-06 1.64D-08 73.1 + 1.62D-06 1.78D-08 - Total DFT energy = -390.213990145866 - One electron energy = -877.851885926138 - Coulomb energy = 361.421053325322 - Exchange-Corr. energy = -43.337046429778 - Nuclear repulsion energy = 169.163949832226 + Total DFT energy = -390.212407660150 + One electron energy = -877.923638160711 + Coulomb energy = 361.487236656613 + Exchange-Corr. energy = -43.338452935628 + Nuclear repulsion energy = 169.258300110972 - Numeric. integr. density = 40.999998520445 + Numeric. integr. density = 40.999998700261 - Total iterative time = 22.0s + Total iterative time = 6.0s COSMO solvation results ----------------------- - gas phase energy = -390.1683744318 - sol phase energy = -390.2139901459 - (electrostatic) solvation energy = 0.0456157141 ( 28.62 kcal/mol) + gas phase energy = -390.1684136179 + sol phase energy = -390.2124076602 + (electrostatic) solvation energy = 0.0439940423 ( 27.61 kcal/mol) Occupations of the irreducible representations ---------------------------------------------- @@ -17272,569 +8721,570 @@ task dft optimize DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 6 Occ=1.000000D+00 E=-2.182196D+00 Symmetry=a1 - MO Center= -3.6D-17, -1.9D-18, -2.0D+00, r^2= 2.1D-01 + Vector 6 Occ=1.000000D+00 E=-2.180916D+00 Symmetry=a1 + MO Center= 1.4D-17, -1.2D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026779 1 Na s 1 -0.246127 1 Na s + 2 1.026775 1 Na s 1 -0.246126 1 Na s - Vector 7 Occ=1.000000D+00 E=-1.114959D+00 Symmetry=a1 - MO Center= 5.6D-30, 9.4D-19, -2.0D+00, r^2= 3.3D-01 + Vector 7 Occ=1.000000D+00 E=-1.113754D+00 Symmetry=b1 + MO Center= -7.1D-15, 6.9D-18, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.983957 1 Na pz + 3 0.996039 1 Na px - Vector 8 Occ=1.000000D+00 E=-1.114943D+00 Symmetry=b1 - MO Center= 2.9D-16, 5.4D-18, -2.0D+00, r^2= 2.4D-01 + Vector 8 Occ=1.000000D+00 E=-1.113627D+00 Symmetry=a1 + MO Center= 7.0D-15, -3.8D-16, -2.0D+00, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.996055 1 Na px + 5 0.983978 1 Na pz - Vector 9 Occ=1.000000D+00 E=-1.113981D+00 Symmetry=b2 - MO Center= -8.2D-18, -3.5D-16, -2.0D+00, r^2= 2.4D-01 + Vector 9 Occ=1.000000D+00 E=-1.112646D+00 Symmetry=b2 + MO Center= 8.2D-19, 3.6D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.995042 1 Na py + 4 0.995050 1 Na py - Vector 10 Occ=1.000000D+00 E=-1.022791D+00 Symmetry=a1 - MO Center= -1.5D-16, 1.5D-14, 1.5D-01, r^2= 1.2D+00 + Vector 10 Occ=1.000000D+00 E=-1.021152D+00 Symmetry=a1 + MO Center= -4.1D-18, 8.1D-15, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.280418 2 O s 34 0.280418 3 O s - 24 0.273984 2 O s 38 0.273984 3 O s - 48 0.255624 4 C s 5 -0.152001 1 Na pz + 20 0.280307 2 O s 34 0.280307 3 O s + 24 0.273442 2 O s 38 0.273442 3 O s + 48 0.256075 4 C s 5 -0.151892 1 Na pz - Vector 11 Occ=1.000000D+00 E=-9.324252D-01 Symmetry=b2 - MO Center= -1.4D-18, -1.5D-14, 1.5D-01, r^2= 1.4D+00 + Vector 11 Occ=1.000000D+00 E=-9.304560D-01 Symmetry=b2 + MO Center= -4.6D-16, -8.3D-15, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.337165 2 O s 38 -0.337165 3 O s - 20 0.331653 2 O s 34 -0.331653 3 O s - 50 -0.255436 4 C py 19 -0.151880 2 O s - 33 0.151880 3 O s + 24 0.336710 2 O s 38 -0.336710 3 O s + 20 0.331605 2 O s 34 -0.331605 3 O s + 50 -0.256216 4 C py 19 -0.151842 2 O s + 33 0.151842 3 O s - Vector 12 Occ=1.000000D+00 E=-7.127183D-01 Symmetry=a1 - MO Center= -1.8D-18, -4.6D-16, 1.7D+00, r^2= 1.3D+00 + Vector 12 Occ=1.000000D+00 E=-7.124786D-01 Symmetry=a1 + MO Center= 4.6D-17, 7.3D-16, 1.7D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.376103 5 C s 66 0.372755 5 C s - 51 0.214444 4 C pz 61 -0.191417 5 C s + 62 0.376766 5 C s 66 0.373455 5 C s + 51 0.213399 4 C pz 61 -0.191747 5 C s - Vector 13 Occ=1.000000D+00 E=-5.083961D-01 Symmetry=a1 - MO Center= -7.6D-17, 3.5D-15, 1.2D+00, r^2= 2.7D+00 + Vector 13 Occ=1.000000D+00 E=-5.080630D-01 Symmetry=a1 + MO Center= -4.8D-17, 8.3D-16, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.308225 5 C pz 48 -0.270882 4 C s - 52 -0.239819 4 C s 24 0.221957 2 O s - 38 0.221957 3 O s + 65 0.313211 5 C pz 48 -0.269502 4 C s + 52 -0.237812 4 C s 24 0.219163 2 O s + 38 0.219163 3 O s - Vector 14 Occ=1.000000D+00 E=-4.424750D-01 Symmetry=b2 - MO Center= 8.9D-17, 3.4D-14, 1.4D+00, r^2= 2.7D+00 + Vector 14 Occ=1.000000D+00 E=-4.416926D-01 Symmetry=b2 + MO Center= 1.1D-16, 2.3D-15, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.372891 5 C py 50 0.218654 4 C py - 75 -0.179467 6 H s 77 0.179467 7 H s - 68 0.171718 5 C py 23 -0.167931 2 O pz - 37 0.167931 3 O pz 24 0.164822 2 O s - 38 -0.164822 3 O s + 64 0.377780 5 C py 50 0.212994 4 C py + 75 -0.182728 6 H s 77 0.182728 7 H s + 68 0.172800 5 C py 23 -0.163791 2 O pz + 37 0.163791 3 O pz 24 0.161864 2 O s + 38 -0.161864 3 O s - Vector 15 Occ=1.000000D+00 E=-4.327924D-01 Symmetry=a1 - MO Center= -2.3D-16, -2.6D-14, 5.5D-01, r^2= 2.4D+00 + Vector 15 Occ=1.000000D+00 E=-4.314841D-01 Symmetry=a1 + MO Center= -3.4D-16, -4.4D-15, 5.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.343406 4 C pz 22 -0.302164 2 O py - 36 0.302164 3 O py 65 -0.238352 5 C pz - 24 0.202862 2 O s 38 0.202862 3 O s - 26 -0.175696 2 O py 40 0.175696 3 O py + 51 0.341865 4 C pz 22 -0.304344 2 O py + 36 0.304344 3 O py 65 -0.234109 5 C pz + 24 0.206139 2 O s 38 0.206139 3 O s + 26 -0.176771 2 O py 40 0.176771 3 O py - Vector 16 Occ=1.000000D+00 E=-4.046331D-01 Symmetry=b1 - MO Center= 2.3D-16, 1.9D-15, 4.2D-01, r^2= 1.7D+00 + Vector 16 Occ=1.000000D+00 E=-4.029340D-01 Symmetry=b1 + MO Center= 3.9D-16, -4.9D-16, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.365231 4 C px 21 0.303571 2 O px - 35 0.303571 3 O px 25 0.187822 2 O px - 39 0.187822 3 O px 53 0.188368 4 C px - 63 0.171631 5 C px + 49 0.365750 4 C px 21 0.302817 2 O px + 35 0.302817 3 O px 53 0.188405 4 C px + 25 0.186797 2 O px 39 0.186797 3 O px + 63 0.173557 5 C px - Vector 17 Occ=1.000000D+00 E=-3.857874D-01 Symmetry=b2 - MO Center= 3.0D-17, -7.4D-15, 8.4D-01, r^2= 3.1D+00 + Vector 17 Occ=1.000000D+00 E=-3.846558D-01 Symmetry=b2 + MO Center= 2.7D-16, 3.7D-15, 8.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 0.295008 4 C py 64 -0.275210 5 C py - 22 -0.254126 2 O py 36 -0.254126 3 O py - 23 -0.189870 2 O pz 37 0.189870 3 O pz - 75 0.157721 6 H s 77 -0.157721 7 H s - 26 -0.153052 2 O py 40 -0.153052 3 O py + 50 0.299072 4 C py 64 -0.267734 5 C py + 22 -0.255697 2 O py 36 -0.255697 3 O py + 23 -0.193481 2 O pz 37 0.193481 3 O pz + 75 0.154647 6 H s 77 -0.154647 7 H s + 26 -0.153482 2 O py 40 -0.153482 3 O py - Vector 18 Occ=1.000000D+00 E=-2.638459D-01 Symmetry=a1 - MO Center= 4.2D-17, 1.6D-14, 2.2D-01, r^2= 2.3D+00 + Vector 18 Occ=1.000000D+00 E=-2.617675D-01 Symmetry=a1 + MO Center= -2.6D-16, 1.8D-14, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.403258 2 O pz 37 0.403258 3 O pz - 27 0.281412 2 O pz 41 0.281412 3 O pz - 65 0.240742 5 C pz 66 -0.230197 5 C s - 6 -0.183902 1 Na s + 23 0.403751 2 O pz 37 0.403751 3 O pz + 27 0.281205 2 O pz 41 0.281205 3 O pz + 65 0.239427 5 C pz 66 -0.234175 5 C s + 6 -0.183747 1 Na s - Vector 19 Occ=1.000000D+00 E=-2.619293D-01 Symmetry=a2 - MO Center= -7.2D-17, 4.0D-15, 1.1D-02, r^2= 1.8D+00 + Vector 19 Occ=1.000000D+00 E=-2.593907D-01 Symmetry=a2 + MO Center= -1.5D-16, 8.3D-15, 9.7D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.456514 2 O px 35 -0.456514 3 O px - 25 0.356810 2 O px 39 -0.356810 3 O px + 21 0.456714 2 O px 35 -0.456714 3 O px + 25 0.356602 2 O px 39 -0.356602 3 O px - Vector 20 Occ=1.000000D+00 E=-2.410110D-01 Symmetry=b2 - MO Center= -3.8D-16, -2.1D-14, 9.6D-02, r^2= 2.1D+00 + Vector 20 Occ=1.000000D+00 E=-2.384744D-01 Symmetry=b2 + MO Center= -1.1D-17, -2.1D-14, 9.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.336976 2 O pz 37 0.336976 3 O pz - 22 0.319841 2 O py 36 0.319841 3 O py - 26 0.257981 2 O py 40 0.257981 3 O py - 27 -0.228991 2 O pz 41 0.228991 3 O pz + 23 -0.336965 2 O pz 37 0.336965 3 O pz + 22 0.320402 2 O py 36 0.320402 3 O py + 26 0.258184 2 O py 40 0.258184 3 O py + 27 -0.228458 2 O pz 41 0.228458 3 O pz - Vector 21 Occ=1.000000D+00 E=-2.285453D-01 Symmetry=b1 - MO Center= -1.2D-16, -7.5D-15, 1.6D+00, r^2= 1.9D+00 + Vector 21 Occ=1.000000D+00 E=-2.281589D-01 Symmetry=b1 + MO Center= -8.7D-17, -8.7D-15, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.549539 5 C px 67 0.469267 5 C px - 21 -0.208276 2 O px 35 -0.208276 3 O px - 25 -0.156442 2 O px 39 -0.156442 3 O px + 63 0.549676 5 C px 67 0.470185 5 C px + 21 -0.208485 2 O px 35 -0.208485 3 O px + 25 -0.155843 2 O px 39 -0.155843 3 O px - Vector 22 Occ=0.000000D+00 E=-2.879872D-03 Symmetry=a1 - MO Center= -3.8D-16, -9.8D-17, -2.3D+00, r^2= 8.9D+00 + Vector 22 Occ=0.000000D+00 E=-2.480533D-03 Symmetry=a1 + MO Center= -1.8D-15, 5.9D-15, -2.3D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.131022 1 Na s 2 -0.199245 1 Na s - 66 -0.185361 5 C s + 10 1.128620 1 Na s 2 -0.198784 1 Na s + 66 -0.185209 5 C s - Vector 23 Occ=0.000000D+00 E= 2.998852D-02 Symmetry=b1 - MO Center= 1.1D-17, 1.7D-17, -2.0D+00, r^2= 1.4D+01 + Vector 23 Occ=0.000000D+00 E= 3.026581D-02 Symmetry=b1 + MO Center= -3.2D-15, 3.3D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.020771 1 Na px 49 -0.150102 4 C px + 11 1.021614 1 Na px - Vector 24 Occ=0.000000D+00 E= 3.090990D-02 Symmetry=b2 - MO Center= 8.6D-17, -4.4D-16, -2.1D+00, r^2= 1.5D+01 + Vector 24 Occ=0.000000D+00 E= 3.130765D-02 Symmetry=b2 + MO Center= -4.5D-17, -1.8D-14, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.085409 1 Na py + 12 1.086455 1 Na py - Vector 25 Occ=0.000000D+00 E= 3.705902D-02 Symmetry=a1 - MO Center= 2.5D-16, 1.2D-16, -1.6D+00, r^2= 1.6D+01 + Vector 25 Occ=0.000000D+00 E= 3.764811D-02 Symmetry=a1 + MO Center= 6.9D-15, 1.2D-14, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.225543 1 Na pz 10 0.460933 1 Na s - 6 -0.348771 1 Na s 66 -0.246069 5 C s - 9 -0.230485 1 Na pz 24 -0.180475 2 O s - 38 -0.180475 3 O s + 13 1.226328 1 Na pz 10 0.470568 1 Na s + 6 -0.348875 1 Na s 66 -0.251895 5 C s + 9 -0.233165 1 Na pz 24 -0.179885 2 O s + 38 -0.179885 3 O s - Vector 26 Occ=0.000000D+00 E= 8.443027D-02 Symmetry=b1 - MO Center= 7.5D-16, 1.3D-15, 5.4D-01, r^2= 2.6D+00 + Vector 26 Occ=0.000000D+00 E= 8.641998D-02 Symmetry=b1 + MO Center= 6.1D-16, 6.1D-16, 5.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.635186 4 C px 49 0.576299 4 C px - 67 -0.357929 5 C px 25 -0.341354 2 O px - 39 -0.341354 3 O px 21 -0.298210 2 O px - 35 -0.298210 3 O px 11 0.246776 1 Na px - 63 -0.231754 5 C px 7 -0.150383 1 Na px + 53 0.636793 4 C px 49 0.576567 4 C px + 67 -0.356713 5 C px 25 -0.342257 2 O px + 39 -0.342257 3 O px 21 -0.298847 2 O px + 35 -0.298847 3 O px 11 0.244385 1 Na px + 63 -0.230096 5 C px 7 -0.154084 1 Na px - Vector 27 Occ=0.000000D+00 E= 1.334721D-01 Symmetry=a1 - MO Center= -2.7D-16, 1.8D-15, -3.0D+00, r^2= 9.6D+00 + Vector 27 Occ=0.000000D+00 E= 1.337920D-01 Symmetry=a1 + MO Center= 2.3D-15, 3.9D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.984492 1 Na s 10 -1.712703 1 Na s - 9 -0.419572 1 Na pz 13 0.363019 1 Na pz + 6 1.980141 1 Na s 10 -1.709765 1 Na s + 9 -0.426552 1 Na pz 13 0.365750 1 Na pz - Vector 28 Occ=0.000000D+00 E= 1.542512D-01 Symmetry=a1 - MO Center= 2.0D-16, -1.5D-14, 2.4D+00, r^2= 4.6D+00 + Vector 28 Occ=0.000000D+00 E= 1.534837D-01 Symmetry=a1 + MO Center= -2.6D-16, -3.5D-15, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.814980 5 C s 76 -1.403351 6 H s - 78 -1.403351 7 H s 69 0.686908 5 C pz - 10 0.366830 1 Na s 13 0.246660 1 Na pz - 65 0.246734 5 C pz 6 -0.215020 1 Na s - 62 0.175150 5 C s + 66 1.825106 5 C s 76 -1.408941 6 H s + 78 -1.408941 7 H s 69 0.691091 5 C pz + 10 0.371574 1 Na s 13 0.250063 1 Na pz + 65 0.246686 5 C pz 6 -0.219235 1 Na s + 62 0.174592 5 C s - Vector 29 Occ=0.000000D+00 E= 1.707327D-01 Symmetry=b2 - MO Center= 2.8D-17, 4.2D-15, 7.1D-01, r^2= 1.0D+01 + Vector 29 Occ=0.000000D+00 E= 1.705901D-01 Symmetry=b2 + MO Center= -6.5D-18, -2.4D-15, 8.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.219063 6 H s 78 -1.219063 7 H s - 68 1.113169 5 C py 8 0.909042 1 Na py - 12 -0.519725 1 Na py 64 0.317796 5 C py + 76 1.249804 6 H s 78 -1.249804 7 H s + 68 1.138793 5 C py 8 0.876419 1 Na py + 12 -0.499635 1 Na py 64 0.327169 5 C py + 54 -0.152658 4 C py - Vector 30 Occ=0.000000D+00 E= 1.777495D-01 Symmetry=b1 - MO Center= -1.2D-15, 1.3D-15, -2.0D+00, r^2= 7.8D+00 + Vector 30 Occ=0.000000D+00 E= 1.780967D-01 Symmetry=b1 + MO Center= -6.3D-15, 8.7D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.380862 1 Na px 11 -0.864631 1 Na px - 3 -0.222464 1 Na px + 7 1.380718 1 Na px 11 -0.864363 1 Na px + 3 -0.222487 1 Na px - Vector 31 Occ=0.000000D+00 E= 2.016550D-01 Symmetry=b2 - MO Center= -1.5D-17, 7.7D-15, -2.6D-01, r^2= 1.1D+01 + Vector 31 Occ=0.000000D+00 E= 2.017334D-01 Symmetry=b2 + MO Center= -3.1D-16, 5.3D-15, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.121521 1 Na py 76 -1.092738 6 H s - 78 1.092738 7 H s 68 -0.972193 5 C py - 12 -0.675811 1 Na py 64 -0.289577 5 C py - 54 0.179367 4 C py 4 -0.169256 1 Na py - 24 0.160266 2 O s 38 -0.160266 3 O s + 8 1.146528 1 Na py 76 -1.055169 6 H s + 78 1.055169 7 H s 68 -0.935523 5 C py + 12 -0.688884 1 Na py 64 -0.280755 5 C py + 4 -0.173187 1 Na py 54 0.173029 4 C py + 24 0.161157 2 O s 38 -0.161157 3 O s - Vector 32 Occ=0.000000D+00 E= 2.337667D-01 Symmetry=a1 - MO Center= -4.0D-16, -7.0D-15, -1.1D+00, r^2= 8.1D+00 + Vector 32 Occ=0.000000D+00 E= 2.346478D-01 Symmetry=a1 + MO Center= 1.2D-15, -2.8D-15, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.503636 1 Na pz 52 1.202349 4 C s - 66 -1.171318 5 C s 6 0.899895 1 Na s - 69 0.837924 5 C pz 55 0.823634 4 C pz - 13 -0.746717 1 Na pz 10 -0.513610 1 Na s - 24 -0.327813 2 O s 38 -0.327813 3 O s + 9 1.498232 1 Na pz 52 1.216152 4 C s + 66 -1.177553 5 C s 6 0.903538 1 Na s + 69 0.858570 5 C pz 55 0.840651 4 C pz + 13 -0.739895 1 Na pz 10 -0.513384 1 Na s + 24 -0.325775 2 O s 38 -0.325775 3 O s - Vector 33 Occ=0.000000D+00 E= 2.823616D-01 Symmetry=a1 - MO Center= -5.5D-17, 7.8D-17, 1.0D+00, r^2= 5.0D+00 + Vector 33 Occ=0.000000D+00 E= 2.835400D-01 Symmetry=a1 + MO Center= -1.3D-16, 4.8D-17, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.964985 4 C s 69 1.949770 5 C pz - 66 -1.576278 5 C s 55 1.171355 4 C pz - 9 -0.615216 1 Na pz 6 -0.354693 1 Na s - 27 -0.352844 2 O pz 41 -0.352844 3 O pz - 76 -0.350559 6 H s 78 -0.350559 7 H s + 52 2.959895 4 C s 69 1.958008 5 C pz + 66 -1.563293 5 C s 55 1.176102 4 C pz + 9 -0.621435 1 Na pz 6 -0.362934 1 Na s + 76 -0.364248 6 H s 78 -0.364248 7 H s + 27 -0.353359 2 O pz 41 -0.353359 3 O pz - Vector 34 Occ=0.000000D+00 E= 3.710975D-01 Symmetry=a1 - MO Center= 4.9D-17, 3.9D-17, -4.4D-02, r^2= 3.7D+00 + Vector 34 Occ=0.000000D+00 E= 3.738419D-01 Symmetry=a1 + MO Center= -2.6D-16, -1.0D-13, -5.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.929490 4 C pz 52 -1.401446 4 C s - 66 -1.037561 5 C s 24 1.022460 2 O s - 38 1.022460 3 O s 69 0.997004 5 C pz - 26 0.759440 2 O py 40 -0.759440 3 O py - 51 0.419108 4 C pz 10 0.299706 1 Na s + 55 1.925289 4 C pz 52 -1.425667 4 C s + 24 1.029155 2 O s 38 1.029155 3 O s + 66 -1.024033 5 C s 69 0.990289 5 C pz + 26 0.761615 2 O py 40 -0.761615 3 O py + 51 0.415683 4 C pz 10 0.299889 1 Na s - Vector 35 Occ=0.000000D+00 E= 3.848734D-01 Symmetry=b2 - MO Center= 3.1D-17, 1.8D-15, 5.9D-01, r^2= 4.8D+00 + Vector 35 Occ=0.000000D+00 E= 3.865760D-01 Symmetry=b2 + MO Center= 2.5D-17, 1.1D-13, 6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.600308 4 C py 24 1.563417 2 O s - 38 -1.563417 3 O s 68 -1.002973 5 C py - 76 -0.774939 6 H s 78 0.774939 7 H s - 26 0.500135 2 O py 40 0.500135 3 O py - 27 0.463950 2 O pz 41 -0.463950 3 O pz + 54 2.598149 4 C py 24 1.563864 2 O s + 38 -1.563864 3 O s 68 -0.994835 5 C py + 76 -0.775299 6 H s 78 0.775299 7 H s + 26 0.498346 2 O py 40 0.498346 3 O py + 27 0.464012 2 O pz 41 -0.464012 3 O pz - Vector 36 Occ=0.000000D+00 E= 4.134269D-01 Symmetry=a2 - MO Center= -1.1D-17, -3.0D-16, -2.0D+00, r^2= 2.8D+00 + Vector 36 Occ=0.000000D+00 E= 4.146381D-01 Symmetry=a2 + MO Center= 3.1D-16, 3.0D-16, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.996693 1 Na d -2 + 14 0.996993 1 Na d -2 - Vector 37 Occ=0.000000D+00 E= 4.167033D-01 Symmetry=b1 - MO Center= 5.0D-15, 3.5D-15, -1.8D+00, r^2= 3.1D+00 + Vector 37 Occ=0.000000D+00 E= 4.182889D-01 Symmetry=b1 + MO Center= 8.5D-16, 2.9D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.962123 1 Na d 1 53 -0.245904 4 C px - 49 0.219471 4 C px + 17 0.962961 1 Na d 1 53 -0.245611 4 C px + 49 0.218387 4 C px - Vector 38 Occ=0.000000D+00 E= 4.209843D-01 Symmetry=a1 - MO Center= -4.4D-15, -2.2D-15, -1.6D+00, r^2= 4.1D+00 + Vector 38 Occ=0.000000D+00 E= 4.217935D-01 Symmetry=a1 + MO Center= 1.5D-16, -5.5D-15, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.923289 1 Na d 2 55 0.722417 4 C pz - 69 0.676366 5 C pz 66 -0.539245 5 C s - 24 0.321847 2 O s 38 0.321847 3 O s - 51 0.253851 4 C pz 16 0.242897 1 Na d 0 - 26 0.242610 2 O py 40 -0.242610 3 O py + 18 0.923793 1 Na d 2 55 0.740596 4 C pz + 69 0.685799 5 C pz 66 -0.545392 5 C s + 24 0.333914 2 O s 38 0.333914 3 O s + 51 0.253583 4 C pz 26 0.248845 2 O py + 40 -0.248845 3 O py 16 0.238330 1 Na d 0 - Vector 39 Occ=0.000000D+00 E= 5.380086D-01 Symmetry=b2 - MO Center= 4.7D-17, -6.6D-15, -1.5D+00, r^2= 4.3D+00 + Vector 39 Occ=0.000000D+00 E= 5.397576D-01 Symmetry=b2 + MO Center= 6.2D-17, -2.2D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155107 1 Na d -1 54 -1.044065 4 C py - 8 0.408409 1 Na py 27 -0.409357 2 O pz - 41 0.409357 3 O pz 24 -0.284018 2 O s - 38 0.284018 3 O s 23 -0.248588 2 O pz - 37 0.248588 3 O pz 76 0.236716 6 H s + 15 1.157393 1 Na d -1 54 -1.042860 4 C py + 8 0.413228 1 Na py 27 -0.410193 2 O pz + 41 0.410193 3 O pz 24 -0.279727 2 O s + 38 0.279727 3 O s 23 -0.246895 2 O pz + 37 0.246895 3 O pz 76 0.233909 6 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 6 Occ=1.000000D+00 E=-2.182196D+00 Symmetry=a1 - MO Center= 2.3D-17, -1.8D-18, -2.0D+00, r^2= 2.1D-01 + Vector 6 Occ=1.000000D+00 E=-2.180916D+00 Symmetry=a1 + MO Center= 7.5D-18, -1.3D-18, -2.0D+00, r^2= 2.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.026780 1 Na s 1 -0.246127 1 Na s + 2 1.026776 1 Na s 1 -0.246126 1 Na s - Vector 7 Occ=1.000000D+00 E=-1.114914D+00 Symmetry=b1 - MO Center= -9.5D-14, -6.3D-18, -2.0D+00, r^2= 2.4D-01 + Vector 7 Occ=1.000000D+00 E=-1.113725D+00 Symmetry=b1 + MO Center= -3.7D-16, 2.3D-17, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.996052 1 Na px + 3 0.996036 1 Na px - Vector 8 Occ=1.000000D+00 E=-1.114901D+00 Symmetry=a1 - MO Center= 9.5D-14, 7.8D-19, -2.0D+00, r^2= 3.2D-01 + Vector 8 Occ=1.000000D+00 E=-1.113569D+00 Symmetry=a1 + MO Center= 3.8D-16, 2.7D-16, -2.0D+00, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.984724 1 Na pz + 5 0.984741 1 Na pz - Vector 9 Occ=1.000000D+00 E=-1.113984D+00 Symmetry=b2 - MO Center= -1.5D-17, -1.5D-17, -2.0D+00, r^2= 2.4D-01 + Vector 9 Occ=1.000000D+00 E=-1.112648D+00 Symmetry=b2 + MO Center= 1.5D-31, -1.2D-16, -2.0D+00, r^2= 2.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.995078 1 Na py + 4 0.995085 1 Na py - Vector 10 Occ=1.000000D+00 E=-1.019143D+00 Symmetry=a1 - MO Center= 2.8D-17, -1.8D-16, 1.5D-01, r^2= 1.2D+00 + Vector 10 Occ=1.000000D+00 E=-1.017513D+00 Symmetry=a1 + MO Center= -4.8D-17, -7.2D-18, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.278788 2 O s 34 0.278788 3 O s - 24 0.273289 2 O s 38 0.273289 3 O s - 48 0.258709 4 C s + 20 0.278682 2 O s 34 0.278682 3 O s + 24 0.272738 2 O s 38 0.272738 3 O s + 48 0.259191 4 C s - Vector 11 Occ=1.000000D+00 E=-9.276955D-01 Symmetry=b2 - MO Center= -8.1D-16, 6.9D-17, 1.5D-01, r^2= 1.4D+00 + Vector 11 Occ=1.000000D+00 E=-9.257340D-01 Symmetry=b2 + MO Center= 8.7D-17, 1.3D-15, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.335697 2 O s 38 -0.335697 3 O s - 20 0.329836 2 O s 34 -0.329836 3 O s - 50 -0.258289 4 C py 19 -0.151413 2 O s - 33 0.151413 3 O s + 24 0.335223 2 O s 38 -0.335223 3 O s + 20 0.329794 2 O s 34 -0.329794 3 O s + 50 -0.259076 4 C py 19 -0.151375 2 O s + 33 0.151375 3 O s - Vector 12 Occ=1.000000D+00 E=-6.802665D-01 Symmetry=a1 - MO Center= -4.0D-17, -6.5D-16, 1.7D+00, r^2= 1.4D+00 + Vector 12 Occ=1.000000D+00 E=-6.799441D-01 Symmetry=a1 + MO Center= -1.2D-18, 9.9D-18, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.355402 5 C s 66 0.308431 5 C s - 51 0.230378 4 C pz 61 -0.181914 5 C s + 62 0.356159 5 C s 66 0.309037 5 C s + 51 0.229377 4 C pz 61 -0.182308 5 C s - Vector 13 Occ=1.000000D+00 E=-5.002599D-01 Symmetry=a1 - MO Center= -2.9D-17, 2.1D-15, 1.2D+00, r^2= 2.8D+00 + Vector 13 Occ=1.000000D+00 E=-4.999592D-01 Symmetry=a1 + MO Center= -1.6D-16, 8.7D-15, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 -0.287374 5 C pz 48 0.271153 4 C s - 52 0.230012 4 C s 24 -0.227436 2 O s - 38 -0.227436 3 O s + 65 -0.292856 5 C pz 48 0.270073 4 C s + 52 0.228513 4 C s 24 -0.224473 2 O s + 38 -0.224473 3 O s - Vector 14 Occ=1.000000D+00 E=-4.357689D-01 Symmetry=b2 - MO Center= -6.7D-16, -1.7D-14, 1.3D+00, r^2= 2.8D+00 + Vector 14 Occ=1.000000D+00 E=-4.348580D-01 Symmetry=b2 + MO Center= -8.3D-16, -4.9D-14, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 0.345824 5 C py 50 0.234778 4 C py - 23 -0.179012 2 O pz 37 0.179012 3 O pz - 24 0.177525 2 O s 38 -0.177525 3 O s - 75 -0.177880 6 H s 77 0.177880 7 H s + 64 0.351164 5 C py 50 0.229087 4 C py + 75 -0.181599 6 H s 77 0.181599 7 H s + 23 -0.174900 2 O pz 24 0.174762 2 O s + 37 0.174900 3 O pz 38 -0.174762 3 O s - Vector 15 Occ=1.000000D+00 E=-4.288253D-01 Symmetry=a1 - MO Center= 4.0D-16, 2.4D-14, 6.1D-01, r^2= 2.5D+00 + Vector 15 Occ=1.000000D+00 E=-4.276178D-01 Symmetry=a1 + MO Center= 2.8D-17, 4.7D-14, 5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.349917 4 C pz 22 -0.296020 2 O py - 36 0.296020 3 O py 65 -0.239855 5 C pz - 24 0.197145 2 O s 38 0.197145 3 O s - 26 -0.173115 2 O py 40 0.173115 3 O py + 51 0.348695 4 C pz 22 -0.298663 2 O py + 36 0.298663 3 O py 65 -0.235438 5 C pz + 24 0.200878 2 O s 38 0.200878 3 O s + 26 -0.174413 2 O py 40 0.174413 3 O py - Vector 16 Occ=1.000000D+00 E=-3.904315D-01 Symmetry=b1 - MO Center= -2.9D-16, 6.9D-15, 3.1D-01, r^2= 1.6D+00 + Vector 16 Occ=1.000000D+00 E=-3.886810D-01 Symmetry=b1 + MO Center= -8.2D-17, 6.5D-15, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.382146 4 C px 21 0.310396 2 O px - 35 0.310396 3 O px 53 0.207246 4 C px - 25 0.194898 2 O px 39 0.194898 3 O px + 49 0.383067 4 C px 21 0.309920 2 O px + 35 0.309920 3 O px 53 0.207647 4 C px + 25 0.193959 2 O px 39 0.193959 3 O px - Vector 17 Occ=1.000000D+00 E=-3.818689D-01 Symmetry=b2 - MO Center= -8.0D-17, -4.3D-15, 9.7D-01, r^2= 3.2D+00 + Vector 17 Occ=1.000000D+00 E=-3.808542D-01 Symmetry=b2 + MO Center= 5.0D-16, -7.5D-15, 9.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 -0.285354 5 C py 50 0.282865 4 C py - 22 -0.246281 2 O py 36 -0.246281 3 O py - 23 -0.178548 2 O pz 37 0.178548 3 O pz - 75 0.173844 6 H s 77 -0.173844 7 H s - 76 0.172358 6 H s 78 -0.172358 7 H s + 50 0.287450 4 C py 64 -0.278012 5 C py + 22 -0.248144 2 O py 36 -0.248144 3 O py + 23 -0.182607 2 O pz 37 0.182607 3 O pz + 75 0.170648 6 H s 76 0.171338 6 H s + 77 -0.170648 7 H s 78 -0.171338 7 H s - Vector 18 Occ=1.000000D+00 E=-2.583479D-01 Symmetry=a1 - MO Center= 2.2D-16, -1.6D-15, 2.2D-01, r^2= 2.3D+00 + Vector 18 Occ=1.000000D+00 E=-2.562689D-01 Symmetry=a1 + MO Center= -1.0D-17, -6.1D-16, 2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.402716 2 O pz 37 0.402716 3 O pz - 27 0.281236 2 O pz 41 0.281236 3 O pz - 65 0.236949 5 C pz 66 -0.219229 5 C s - 6 -0.188956 1 Na s + 23 0.403267 2 O pz 37 0.403267 3 O pz + 27 0.281092 2 O pz 41 0.281092 3 O pz + 65 0.235642 5 C pz 66 -0.222718 5 C s + 6 -0.188871 1 Na s - Vector 19 Occ=1.000000D+00 E=-2.461479D-01 Symmetry=a2 - MO Center= 5.8D-17, -7.6D-15, 1.2D-02, r^2= 1.9D+00 + Vector 19 Occ=1.000000D+00 E=-2.436220D-01 Symmetry=a2 + MO Center= -8.1D-16, -5.5D-15, 1.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.451534 2 O px 35 -0.451534 3 O px - 25 0.361852 2 O px 39 -0.361852 3 O px + 21 0.451749 2 O px 35 -0.451749 3 O px + 25 0.361629 2 O px 39 -0.361629 3 O px - Vector 20 Occ=1.000000D+00 E=-2.387753D-01 Symmetry=b2 - MO Center= 1.2D-15, -1.2D-15, 9.9D-02, r^2= 2.1D+00 + Vector 20 Occ=1.000000D+00 E=-2.362499D-01 Symmetry=b2 + MO Center= 9.6D-16, -1.9D-15, 9.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.336049 2 O pz 37 0.336049 3 O pz - 22 0.319351 2 O py 36 0.319351 3 O py - 26 0.258277 2 O py 40 0.258277 3 O py - 27 -0.229091 2 O pz 41 0.229091 3 O pz + 23 -0.336037 2 O pz 37 0.336037 3 O pz + 22 0.319934 2 O py 36 0.319934 3 O py + 26 0.258496 2 O py 40 0.258496 3 O py + 27 -0.228551 2 O pz 41 0.228551 3 O pz - Vector 21 Occ=0.000000D+00 E=-8.729853D-02 Symmetry=b1 - MO Center= -1.6D-16, -8.0D-16, 1.5D+00, r^2= 2.1D+00 + Vector 21 Occ=0.000000D+00 E=-8.666441D-02 Symmetry=b1 + MO Center= -1.9D-16, -1.8D-15, 1.5D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.488426 5 C px 63 0.450955 5 C px - 21 -0.216312 2 O px 35 -0.216312 3 O px - 25 -0.185889 2 O px 39 -0.185889 3 O px - 49 0.163910 4 C px + 67 0.490953 5 C px 63 0.452032 5 C px + 21 -0.215714 2 O px 35 -0.215714 3 O px + 25 -0.184611 2 O px 39 -0.184611 3 O px + 49 0.159946 4 C px - Vector 22 Occ=0.000000D+00 E=-2.552717D-03 Symmetry=a1 - MO Center= 1.6D-15, -2.2D-15, -2.3D+00, r^2= 8.9D+00 + Vector 22 Occ=0.000000D+00 E=-2.157951D-03 Symmetry=a1 + MO Center= -1.8D-15, 2.2D-15, -2.4D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.130886 1 Na s 2 -0.198911 1 Na s - 66 -0.174722 5 C s + 10 1.128431 1 Na s 2 -0.198433 1 Na s + 66 -0.174362 5 C s - Vector 23 Occ=0.000000D+00 E= 3.034144D-02 Symmetry=b1 - MO Center= -9.7D-16, 4.3D-16, -2.0D+00, r^2= 1.4D+01 + Vector 23 Occ=0.000000D+00 E= 3.059263D-02 Symmetry=b1 + MO Center= -4.1D-15, 4.2D-16, -2.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.030048 1 Na px + 11 1.030166 1 Na px - Vector 24 Occ=0.000000D+00 E= 3.097257D-02 Symmetry=b2 - MO Center= 1.8D-17, 2.1D-15, -2.1D+00, r^2= 1.5D+01 + Vector 24 Occ=0.000000D+00 E= 3.137067D-02 Symmetry=b2 + MO Center= -1.0D-17, -2.5D-15, -2.1D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.085480 1 Na py + 12 1.086521 1 Na py - Vector 25 Occ=0.000000D+00 E= 3.774413D-02 Symmetry=a1 - MO Center= -2.0D-15, 4.5D-16, -1.6D+00, r^2= 1.6D+01 + Vector 25 Occ=0.000000D+00 E= 3.834363D-02 Symmetry=a1 + MO Center= 6.2D-15, -1.7D-16, -1.6D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.229933 1 Na pz 10 0.474580 1 Na s - 6 -0.351635 1 Na s 66 -0.242254 5 C s - 9 -0.231365 1 Na pz 24 -0.183224 2 O s - 38 -0.183224 3 O s + 13 1.230787 1 Na pz 10 0.484263 1 Na s + 6 -0.351795 1 Na s 66 -0.247480 5 C s + 9 -0.234106 1 Na pz 24 -0.182608 2 O s + 38 -0.182608 3 O s - Vector 26 Occ=0.000000D+00 E= 1.076810D-01 Symmetry=b1 - MO Center= -6.6D-16, 9.4D-16, 7.7D-01, r^2= 2.7D+00 + Vector 26 Occ=0.000000D+00 E= 1.093224D-01 Symmetry=b1 + MO Center= -1.1D-15, 6.2D-16, 7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.623758 4 C px 49 0.559774 4 C px - 67 -0.487479 5 C px 25 -0.328313 2 O px - 39 -0.328313 3 O px 21 -0.275917 2 O px - 35 -0.275917 3 O px 63 -0.270254 5 C px - 11 0.211777 1 Na px + 53 0.625244 4 C px 49 0.560309 4 C px + 67 -0.485476 5 C px 25 -0.329493 2 O px + 39 -0.329493 3 O px 21 -0.276921 2 O px + 35 -0.276921 3 O px 63 -0.268042 5 C px + 11 0.212923 1 Na px - Vector 27 Occ=0.000000D+00 E= 1.335497D-01 Symmetry=a1 - MO Center= 1.4D-15, 9.4D-17, -3.0D+00, r^2= 9.5D+00 + Vector 27 Occ=0.000000D+00 E= 1.338701D-01 Symmetry=a1 + MO Center= 1.4D-15, 3.4D-15, -3.0D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.984524 1 Na s 10 -1.716210 1 Na s - 9 -0.425299 1 Na pz 13 0.361045 1 Na pz + 6 1.980499 1 Na s 10 -1.713767 1 Na s + 9 -0.432188 1 Na pz 13 0.363350 1 Na pz - Vector 28 Occ=0.000000D+00 E= 1.655280D-01 Symmetry=a1 - MO Center= 4.6D-16, -2.4D-14, 2.4D+00, r^2= 4.6D+00 + Vector 28 Occ=0.000000D+00 E= 1.648126D-01 Symmetry=a1 + MO Center= 3.0D-17, 1.3D-16, 2.4D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.722388 5 C s 76 -1.425678 6 H s - 78 -1.425678 7 H s 69 0.810518 5 C pz - 10 0.307421 1 Na s 65 0.261399 5 C pz - 13 0.203857 1 Na pz 62 0.174378 5 C s - 9 0.157372 1 Na pz + 66 1.735875 5 C s 76 -1.432522 6 H s + 78 -1.432522 7 H s 69 0.813551 5 C pz + 10 0.310723 1 Na s 65 0.261206 5 C pz + 13 0.208456 1 Na pz 62 0.174012 5 C s + 9 0.151962 1 Na pz - Vector 29 Occ=0.000000D+00 E= 1.732838D-01 Symmetry=b2 - MO Center= 4.0D-17, 2.0D-14, 3.3D-01, r^2= 1.1D+01 + Vector 29 Occ=0.000000D+00 E= 1.733076D-01 Symmetry=b2 + MO Center= 4.7D-18, -1.4D-15, 4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.134540 6 H s 78 -1.134540 7 H s - 68 1.045238 5 C py 8 0.995188 1 Na py - 12 -0.572457 1 Na py 64 0.294248 5 C py - 4 -0.155853 1 Na py + 76 1.168056 6 H s 78 -1.168056 7 H s + 68 1.073817 5 C py 8 0.964903 1 Na py + 12 -0.553653 1 Na py 64 0.304182 5 C py + 4 -0.151319 1 Na py - Vector 30 Occ=0.000000D+00 E= 1.784340D-01 Symmetry=b1 - MO Center= 8.9D-17, 1.9D-15, -2.0D+00, r^2= 7.8D+00 + Vector 30 Occ=0.000000D+00 E= 1.787744D-01 Symmetry=b1 + MO Center= -1.3D-15, 4.9D-16, -2.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381688 1 Na px 11 -0.864718 1 Na px - 3 -0.222476 1 Na px + 7 1.381460 1 Na px 11 -0.864336 1 Na px + 3 -0.222489 1 Na px - Vector 31 Occ=0.000000D+00 E= 2.040459D-01 Symmetry=b2 - MO Center= -3.4D-16, 7.2D-15, 1.0D-01, r^2= 1.1D+01 + Vector 31 Occ=0.000000D+00 E= 2.040010D-01 Symmetry=b2 + MO Center= -2.6D-16, 1.4D-15, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 1.191085 6 H s 78 -1.191085 7 H s - 68 1.068722 5 C py 8 -1.045869 1 Na py - 12 0.631521 1 Na py 64 0.313202 5 C py - 54 -0.189892 4 C py 4 0.157378 1 Na py - 24 -0.152953 2 O s 38 0.152953 3 O s + 76 -1.156188 6 H s 78 1.156188 7 H s + 8 1.073153 1 Na py 68 -1.034132 5 C py + 12 -0.646042 1 Na py 64 -0.305205 5 C py + 54 0.184302 4 C py 4 -0.161647 1 Na py + 24 0.154415 2 O s 38 -0.154415 3 O s - Vector 32 Occ=0.000000D+00 E= 2.376871D-01 Symmetry=a1 - MO Center= -1.2D-15, -1.1D-14, -1.3D+00, r^2= 8.0D+00 + Vector 32 Occ=0.000000D+00 E= 2.386041D-01 Symmetry=a1 + MO Center= 1.4D-17, -8.9D-15, -1.3D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.539935 1 Na pz 66 -1.122266 5 C s - 52 0.960530 4 C s 6 0.941608 1 Na s - 13 -0.782017 1 Na pz 55 0.696745 4 C pz - 69 0.620423 5 C pz 10 -0.549866 1 Na s - 24 -0.315328 2 O s 38 -0.315328 3 O s + 9 1.535356 1 Na pz 66 -1.129685 5 C s + 52 0.976760 4 C s 6 0.945730 1 Na s + 13 -0.775714 1 Na pz 55 0.714625 4 C pz + 69 0.642375 5 C pz 10 -0.550002 1 Na s + 24 -0.313744 2 O s 38 -0.313744 3 O s - Vector 33 Occ=0.000000D+00 E= 2.894811D-01 Symmetry=a1 - MO Center= 2.9D-16, -3.8D-16, 1.3D+00, r^2= 4.4D+00 + Vector 33 Occ=0.000000D+00 E= 2.905697D-01 Symmetry=a1 + MO Center= -1.4D-16, 1.4D-15, 1.2D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.140459 4 C s 69 1.992090 5 C pz - 66 -1.748026 5 C s 55 1.200652 4 C pz - 9 -0.492053 1 Na pz 27 -0.350923 2 O pz - 41 -0.350923 3 O pz 24 -0.317847 2 O s - 38 -0.317847 3 O s 76 -0.273894 6 H s + 52 3.135995 4 C s 69 2.003567 5 C pz + 66 -1.735569 5 C s 55 1.208757 4 C pz + 9 -0.498753 1 Na pz 27 -0.351706 2 O pz + 41 -0.351706 3 O pz 24 -0.313295 2 O s + 38 -0.313295 3 O s 76 -0.289719 6 H s - Vector 34 Occ=0.000000D+00 E= 3.719631D-01 Symmetry=a1 - MO Center= 1.7D-17, -6.9D-16, -2.8D-02, r^2= 3.8D+00 + Vector 34 Occ=0.000000D+00 E= 3.746695D-01 Symmetry=a1 + MO Center= 4.8D-16, -5.2D-14, -4.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 1.965217 4 C pz 52 -1.316310 4 C s - 66 -1.092359 5 C s 69 1.041291 5 C pz - 24 1.011989 2 O s 38 1.011989 3 O s - 26 0.752904 2 O py 40 -0.752904 3 O py - 51 0.420691 4 C pz 10 0.292846 1 Na s + 55 1.959389 4 C pz 52 -1.344082 4 C s + 66 -1.075396 5 C s 69 1.032591 5 C pz + 24 1.018994 2 O s 38 1.018994 3 O s + 26 0.755299 2 O py 40 -0.755299 3 O py + 51 0.417235 4 C pz 10 0.293315 1 Na s - Vector 35 Occ=0.000000D+00 E= 3.859115D-01 Symmetry=b2 - MO Center= 8.8D-17, -3.5D-15, 5.9D-01, r^2= 4.8D+00 + Vector 35 Occ=0.000000D+00 E= 3.876008D-01 Symmetry=b2 + MO Center= -3.0D-17, 6.7D-14, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 2.610886 4 C py 24 1.569743 2 O s - 38 -1.569743 3 O s 68 -1.028560 5 C py - 76 -0.792155 6 H s 78 0.792155 7 H s - 26 0.500972 2 O py 40 0.500972 3 O py - 27 0.463889 2 O pz 41 -0.463889 3 O pz + 54 2.608988 4 C py 24 1.570316 2 O s + 38 -1.570316 3 O s 68 -1.020669 5 C py + 76 -0.792637 6 H s 78 0.792637 7 H s + 26 0.499218 2 O py 40 0.499218 3 O py + 27 0.464007 2 O pz 41 -0.464007 3 O pz - Vector 36 Occ=0.000000D+00 E= 4.136805D-01 Symmetry=a2 - MO Center= 5.6D-16, -1.2D-15, -2.0D+00, r^2= 2.8D+00 + Vector 36 Occ=0.000000D+00 E= 4.148895D-01 Symmetry=a2 + MO Center= 2.7D-16, 1.2D-15, -2.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.997204 1 Na d -2 + 14 0.997498 1 Na d -2 - Vector 37 Occ=0.000000D+00 E= 4.175397D-01 Symmetry=b1 - MO Center= 3.9D-16, 3.5D-15, -1.8D+00, r^2= 3.1D+00 + Vector 37 Occ=0.000000D+00 E= 4.191278D-01 Symmetry=b1 + MO Center= -5.3D-15, 2.2D-15, -1.8D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.961848 1 Na d 1 53 -0.251277 4 C px - 49 0.222067 4 C px + 17 0.962645 1 Na d 1 53 -0.251117 4 C px + 49 0.221061 4 C px - Vector 38 Occ=0.000000D+00 E= 4.213197D-01 Symmetry=a1 - MO Center= 4.6D-16, -6.7D-15, -1.6D+00, r^2= 4.2D+00 + Vector 38 Occ=0.000000D+00 E= 4.221321D-01 Symmetry=a1 + MO Center= 5.7D-15, -8.7D-15, -1.6D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.921613 1 Na d 2 55 0.755193 4 C pz - 69 0.694761 5 C pz 66 -0.568147 5 C s - 24 0.331543 2 O s 38 0.331543 3 O s - 51 0.260832 4 C pz 26 0.249729 2 O py - 40 -0.249729 3 O py 16 0.240939 1 Na d 0 + 18 0.922004 1 Na d 2 55 0.773846 4 C pz + 69 0.704357 5 C pz 66 -0.574050 5 C s + 24 0.344049 2 O s 38 0.344049 3 O s + 51 0.260735 4 C pz 26 0.256250 2 O py + 40 -0.256250 3 O py 16 0.236346 1 Na d 0 - Vector 39 Occ=0.000000D+00 E= 5.385193D-01 Symmetry=b2 - MO Center= -2.1D-16, -5.4D-15, -1.5D+00, r^2= 4.3D+00 + Vector 39 Occ=0.000000D+00 E= 5.402698D-01 Symmetry=b2 + MO Center= -1.1D-17, -1.9D-14, -1.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.155518 1 Na d -1 54 -1.057228 4 C py - 27 -0.412434 2 O pz 41 0.412434 3 O pz - 8 0.410183 1 Na py 24 -0.289976 2 O s - 38 0.289976 3 O s 23 -0.249358 2 O pz - 37 0.249358 3 O pz 76 0.246922 6 H s + 15 1.157859 1 Na d -1 54 -1.056292 4 C py + 8 0.415023 1 Na py 27 -0.413313 2 O pz + 41 0.413313 3 O pz 24 -0.285809 2 O s + 38 0.285809 3 O s 23 -0.247681 2 O pz + 37 0.247681 3 O pz 76 0.244228 6 H s alpha - beta orbital overlaps @@ -17842,7 +9292,7 @@ task dft optimize alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 10 + beta 1 2 3 4 5 6 7 8 9 10 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -17858,17 +9308,17 @@ task dft optimize alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 41 - overlap 0.997 0.994 0.995 0.999 1.000 1.000 1.000 1.000 1.000 0.962 + overlap 0.997 0.994 0.995 1.000 1.000 1.000 1.000 1.000 1.000 0.962 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 43 44 45 46 47 49 48 50 - overlap 0.997 0.996 1.000 0.964 0.998 1.000 0.997 0.967 1.000 0.970 + overlap 0.997 0.995 1.000 0.965 0.998 1.000 0.997 0.967 1.000 0.969 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.992 + overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.991 alpha 61 62 63 64 65 66 67 68 69 70 @@ -17888,13 +9338,13 @@ task dft optimize center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.20094342 + x = 0.00000000 y = 0.00000000 z = -0.20282746 moments of inertia (a.u.) ------------------ - 723.743921549175 0.000000000000 0.000000000000 - 0.000000000000 571.892391842620 0.000000000000 - 0.000000000000 0.000000000000 151.851529706555 + 723.081201953331 0.000000000000 0.000000000000 + 0.000000000000 571.593034642050 0.000000000000 + 0.000000000000 0.000000000000 151.488167311281 Multipole analysis of the density --------------------------------- @@ -17905,24 +9355,24 @@ task dft optimize 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 -2.482280 -2.221051 1.107592 -1.368821 + 1 0 0 1 -2.507866 -2.199655 1.131167 -1.439378 - 2 2 0 0 -20.402487 -11.226109 -9.176378 0.000000 + 2 2 0 0 -20.401456 -11.225730 -9.175726 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 -26.385454 -53.316170 -52.141061 79.071778 + 2 0 2 0 -26.390128 -53.214215 -52.041354 78.865442 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.536596 -161.441614 -147.848596 304.753614 + 2 0 0 2 -4.661105 -161.478128 -147.876168 304.693191 - Parallel integral file used 29 records with 0 large values + Parallel integral file used 32 records with 0 large values Line search: - step= 1.00 grad=-1.2D-06 hess= 4.0D-07 energy= -390.213990 mode=accept - new step= 1.00 predicted energy= -390.213990 + step= 1.00 grad=-4.9D-06 hess= 1.7D-06 energy= -390.212408 mode=accept + new step= 1.00 predicted energy= -390.212408 -------- - Step 9 + Step 5 -------- @@ -17933,13 +9383,13 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.99648632 - 2 o 8.0000 0.00000000 -1.12859376 -0.00026232 - 3 o 8.0000 0.00000000 1.12859376 -0.00026232 - 4 c 6.0000 0.00000000 0.00000000 0.60078491 - 5 c 6.0000 0.00000000 0.00000000 2.06796399 - 6 h 1.0000 0.00000000 -0.93882220 2.61435227 - 7 h 1.0000 0.00000000 0.93882220 2.61435227 + 1 na 11.0000 0.00000000 0.00000000 -1.99639267 + 2 o 8.0000 0.00000000 -1.12737779 -0.00192022 + 3 o 8.0000 0.00000000 1.12737779 -0.00192022 + 4 c 6.0000 0.00000000 0.00000000 0.59912355 + 5 c 6.0000 0.00000000 0.00000000 2.06661265 + 6 h 1.0000 0.00000000 -0.93511635 2.61746969 + 7 h 1.0000 0.00000000 0.93511635 2.61746969 Atomic Mass ----------- @@ -17950,13 +9400,13 @@ task dft optimize h 1.007825 - Effective nuclear repulsion energy (a.u.) 169.1639498322 + Effective nuclear repulsion energy (a.u.) 169.2583001110 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.3688205008 + 0.0000000000 0.0000000000 -1.4393781726 Symmetry information -------------------- @@ -17986,7 +9436,7 @@ task dft optimize -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 11.000 1.755 @@ -18001,35 +9451,35 @@ task dft optimize -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -3.77281208 1.755 - 2 0.00000000 -2.13273296 -0.00049571 1.720 - 3 0.00000000 2.13273296 -0.00049571 1.720 - 4 0.00000000 0.00000000 1.13531885 2.000 - 5 0.00000000 0.00000000 3.90788530 2.000 - 6 0.00000000 -1.77411671 4.94040942 1.300 - 7 0.00000000 1.77411671 4.94040942 1.300 + 1 0.00000000 0.00000000 -3.77263510 1.755 + 2 0.00000000 -2.13043511 -0.00362868 1.720 + 3 0.00000000 2.13043511 -0.00362868 1.720 + 4 0.00000000 0.00000000 1.13217934 2.000 + 5 0.00000000 0.00000000 3.90533164 2.000 + 6 0.00000000 -1.76711367 4.94630049 1.300 + 7 0.00000000 1.76711367 4.94630049 1.300 number of segments per atom = 32 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 92 ) 92 - 2 ( 18, 58 ) 58 - 3 ( 18, 58 ) 58 - 4 ( 12, 32 ) 32 - 5 ( 28, 72 ) 72 - 6 ( 12, 36 ) 36 - 7 ( 12, 36 ) 36 - number of -cosmo- surface points = 128 - molecular surface = 114.297 angstrom**2 - molecular volume = 67.994 angstrom**3 - G(cav/disp) = 1.431 kcal/mol + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 8, 24 ) 24 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 104 + molecular surface = 92.898 angstrom**2 + molecular volume = 54.975 angstrom**3 + G(cav/disp) = 1.324 kcal/mol ...... end of -cosmo- initialization ...... The DFT is already converged - Total DFT energy = -390.213990145866 + Total DFT energy = -390.212407660150 @@ -18048,25 +9498,1132 @@ task dft optimize atom coordinates gradient x y z x y z - 1 na 0.000000 0.000000 -3.772812 0.000000 0.000000 0.000041 - 2 o 0.000000 -2.132733 -0.000496 0.000000 -0.000022 0.000026 - 3 o 0.000000 2.132733 -0.000496 0.000000 0.000022 0.000026 - 4 c 0.000000 0.000000 1.135319 0.000000 0.000000 -0.000312 - 5 c 0.000000 0.000000 3.907885 0.000000 0.000000 0.000231 - 6 h 0.000000 -1.774117 4.940409 0.000000 -0.000010 -0.000006 - 7 h 0.000000 1.774117 4.940409 0.000000 0.000010 -0.000006 + 1 na 0.000000 0.000000 -3.772635 0.000000 0.000000 0.000015 + 2 o 0.000000 -2.130435 -0.003629 0.000000 0.000031 -0.000012 + 3 o 0.000000 2.130435 -0.003629 0.000000 -0.000031 -0.000012 + 4 c 0.000000 0.000000 1.132179 0.000000 0.000000 0.000465 + 5 c 0.000000 0.000000 3.905332 0.000000 0.000000 -0.000632 + 6 h 0.000000 -1.767114 4.946300 0.000000 0.000050 0.000088 + 7 h 0.000000 1.767114 4.946300 0.000000 -0.000050 0.000088 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.59 | 9.68 | + | CPU | 0.11 | 2.35 | ---------------------------------------- - | WALL | 0.59 | 9.69 | + | WALL | 0.12 | 2.36 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -390.21399015 -7.8D-07 0.00022 0.00004 0.00037 0.00100 517.1 +@ 5 -390.21240766 -3.2D-06 0.00046 0.00007 0.00122 0.00447 90.4 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 2.29105 -0.00001 + 2 Stretch 1 3 2.29105 -0.00001 + 3 Stretch 1 4 2.59552 -0.00001 + 4 Stretch 2 4 1.27759 -0.00001 + 5 Stretch 3 4 1.27759 -0.00001 + 6 Stretch 4 5 1.46749 -0.00046 + 7 Stretch 5 6 1.08530 0.00000 + 8 Stretch 5 7 1.08530 0.00000 + 9 Bend 1 2 4 88.58625 0.00001 + 10 Bend 1 3 4 88.58625 0.00001 + 11 Bend 1 4 2 61.93639 0.00000 + 12 Bend 1 4 3 61.93639 0.00000 + 13 Bend 2 1 3 58.95471 -0.00001 + 14 Bend 2 1 4 29.47735 0.00000 + 15 Bend 2 4 3 123.87278 -0.00001 + 16 Bend 2 4 5 118.06361 0.00000 + 17 Bend 3 1 4 29.47735 0.00000 + 18 Bend 3 4 5 118.06361 0.00000 + 19 Bend 4 5 6 120.50143 0.00004 + 20 Bend 4 5 7 120.50143 0.00004 + 21 Bend 6 5 7 118.99714 -0.00007 + 22 Torsion 1 2 4 3 0.00000 0.00000 + 23 Torsion 1 2 4 5 180.00000 0.00000 + 24 Torsion 1 3 4 2 0.00000 0.00000 + 25 Torsion 1 3 4 5 180.00000 0.00000 + 26 Torsion 2 1 3 4 0.00000 0.00000 + 27 Torsion 2 1 4 3 180.00000 0.00000 + 28 Torsion 2 1 5 6 0.00000 0.00000 + 29 Torsion 2 1 5 7 180.00000 0.00000 + 30 Torsion 2 4 1 3 180.00000 0.00000 + 31 Torsion 2 4 5 6 0.00000 0.00000 + 32 Torsion 2 4 5 7 180.00000 0.00000 + 33 Torsion 3 1 2 4 0.00000 0.00000 + 34 Torsion 3 1 5 6 180.00000 0.00000 + 35 Torsion 3 1 5 7 0.00000 0.00000 + 36 Torsion 3 4 5 6 180.00000 0.00000 + 37 Torsion 3 4 5 7 0.00000 0.00000 + 38 Torsion 1 4 6 5 180.00000 0.00000 + 39 Torsion 1 4 7 5 180.00000 0.00000 + + + NWChem DFT Module + ----------------- + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.40 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.98724 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 11.000 1.755 + 2 8.000 1.720 + 3 8.000 1.720 + 4 6.000 2.000 + 5 6.000 2.000 + 6 1.000 1.300 + 7 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 -3.77357600 1.755 + 2 0.00000000 -2.13044023 -0.00366645 1.720 + 3 0.00000000 2.13044023 -0.00366645 1.720 + 4 0.00000000 0.00000000 1.13198029 2.000 + 5 0.00000000 0.00000000 3.90660283 2.000 + 6 0.00000000 -1.76782602 4.94627264 1.300 + 7 0.00000000 1.76782602 4.94627264 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 8, 24 ) 24 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 104 + molecular surface = 92.898 angstrom**2 + molecular volume = 54.975 angstrom**3 + G(cav/disp) = 1.324 kcal/mol + ...... end of -cosmo- initialization ...... + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 7 + No. of electrons : 41 + Alpha electrons : 21 + Beta electrons : 20 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 78 + number of shells: 36 + 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. + --- ---------- --------- --------- --------- + na 1.80 88 11.0 434 + o 0.60 49 9.0 434 + c 0.70 49 13.0 434 + h 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 280 + 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 30 iters 30 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 : + + + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 a1 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b2 12 a1 13 a1 14 b2 15 a1 + 16 b1 17 b2 18 a1 19 a2 20 b2 + 21 b1 22 a1 23 b1 24 b2 25 a1 + 26 b1 27 a1 28 a1 29 b2 30 b1 + 31 b2 + + Time after variat. SCF: 76.1 + Time prior to 1st pass: 76.1 + + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 14 Max. records in file = 2207 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.205D+05 #integrals = 1.260D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h2cco2na_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 11774 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037244 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -390.1651043252 -5.59D+02 1.77D-03 2.63D-03 77.1 + 1.77D-03 2.56D-03 + d= 0,ls=0.0,diis 2 -390.1678722747 -2.77D-03 4.57D-04 1.21D-03 77.5 + 4.41D-04 1.15D-03 + d= 0,ls=0.0,diis 3 -390.1683104451 -4.38D-04 1.39D-04 2.30D-04 77.8 + 1.34D-04 2.25D-04 + d= 0,ls=0.0,diis 4 -390.1683825325 -7.21D-05 4.77D-05 4.99D-05 78.2 + 4.72D-05 4.97D-05 + d= 0,ls=0.0,diis 5 -390.1684010052 -1.85D-05 1.34D-05 1.90D-06 78.5 + 1.21D-05 1.62D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -390.1684019149 -9.10D-07 2.04D-06 1.39D-08 78.9 + 2.16D-06 1.60D-08 + d= 0,ls=0.0,diis 7 -390.1684019273 -1.24D-08 1.02D-06 2.95D-09 79.3 + 1.11D-06 4.12D-09 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.04 12037244 + Stack Space remaining (MW): 13.11 13106339 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -390.2088843838 -4.05D-02 1.55D-03 2.38D-03 79.8 + 1.56D-03 2.34D-03 + d= 0,ls=0.0,diis 2 -390.2120632431 -3.18D-03 3.68D-04 8.27D-04 80.3 + 3.50D-04 7.98D-04 + d= 0,ls=0.0,diis 3 -390.2122839438 -2.21D-04 1.41D-04 3.22D-04 80.8 + 1.37D-04 3.16D-04 + d= 0,ls=0.0,diis 4 -390.2123914689 -1.08D-04 4.48D-05 4.02D-05 81.3 + 4.46D-05 3.98D-05 + d= 0,ls=0.0,diis 5 -390.2124076795 -1.62D-05 9.90D-06 1.08D-06 81.8 + 8.62D-06 8.89D-07 + d= 0,ls=0.0,diis 6 -390.2124081846 -5.05D-07 1.41D-06 1.65D-08 82.3 + 1.62D-06 1.78D-08 + + + Total DFT energy = -390.212408184551 + One electron energy = -877.875901416402 + Coulomb energy = 361.463172675115 + Exchange-Corr. energy = -43.338121242602 + Nuclear repulsion energy = 169.234329380326 + + Numeric. integr. density = 40.999998672700 + + Total iterative time = 6.1s + + + COSMO solvation results + ----------------------- + + gas phase energy = -390.1684019273 + sol phase energy = -390.2124081846 + (electrostatic) solvation energy = 0.0440062573 ( 27.61 kcal/mol) + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 11.0 11.0 + a2 1.0 1.0 + b1 3.0 2.0 + b2 6.0 6.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 6 Occ=1.000000D+00 E=-2.180949D+00 Symmetry=a1 + MO Center= -2.6D-17, 2.9D-18, -2.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026776 1 Na s 1 -0.246126 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.113787D+00 Symmetry=b1 + MO Center= 9.3D-15, 1.8D-17, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996039 1 Na px + + Vector 8 Occ=1.000000D+00 E=-1.113654D+00 Symmetry=a1 + MO Center= -9.2D-15, -4.9D-16, -2.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.984015 1 Na pz + + Vector 9 Occ=1.000000D+00 E=-1.112679D+00 Symmetry=b2 + MO Center= -7.4D-18, 7.1D-16, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.995053 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.021142D+00 Symmetry=a1 + MO Center= -2.4D-18, 2.3D-14, 1.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.280338 2 O s 34 0.280338 3 O s + 24 0.273456 2 O s 38 0.273456 3 O s + 48 0.256067 4 C s 5 -0.151673 1 Na pz + + Vector 11 Occ=1.000000D+00 E=-9.304613D-01 Symmetry=b2 + MO Center= -3.3D-16, -2.4D-14, 1.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.336678 2 O s 38 -0.336678 3 O s + 20 0.331608 2 O s 34 -0.331608 3 O s + 50 -0.256237 4 C py 19 -0.151842 2 O s + 33 0.151842 3 O s + + Vector 12 Occ=1.000000D+00 E=-7.123377D-01 Symmetry=a1 + MO Center= -1.5D-16, -1.6D-15, 1.7D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.376810 5 C s 66 0.373537 5 C s + 51 0.213164 4 C pz 61 -0.191760 5 C s + + Vector 13 Occ=1.000000D+00 E=-5.079529D-01 Symmetry=a1 + MO Center= -1.0D-16, 4.7D-15, 1.2D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.312775 5 C pz 48 -0.269686 4 C s + 52 -0.238102 4 C s 24 0.219451 2 O s + 38 0.219451 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.417103D-01 Symmetry=b2 + MO Center= -1.4D-16, 7.8D-15, 1.5D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.378041 5 C py 50 0.212653 4 C py + 75 -0.182929 6 H s 77 0.182929 7 H s + 68 0.172815 5 C py 23 -0.163562 2 O pz + 37 0.163562 3 O pz 24 0.161707 2 O s + 38 -0.161707 3 O s + + Vector 15 Occ=1.000000D+00 E=-4.314257D-01 Symmetry=a1 + MO Center= -1.9D-16, -3.8D-15, 5.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.341979 4 C pz 22 -0.304219 2 O py + 36 0.304219 3 O py 65 -0.234329 5 C pz + 24 0.205881 2 O s 38 0.205881 3 O s + 26 -0.176714 2 O py 40 0.176714 3 O py + + Vector 16 Occ=1.000000D+00 E=-4.028822D-01 Symmetry=b1 + MO Center= 2.5D-16, -1.6D-16, 4.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.365731 4 C px 21 0.302900 2 O px + 35 0.302900 3 O px 53 0.188435 4 C px + 25 0.186857 2 O px 39 0.186857 3 O px + 63 0.173321 5 C px + + Vector 17 Occ=1.000000D+00 E=-3.847292D-01 Symmetry=b2 + MO Center= -2.1D-16, -5.0D-15, 8.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.299310 4 C py 64 -0.267366 5 C py + 22 -0.255791 2 O py 36 -0.255791 3 O py + 23 -0.193664 2 O pz 37 0.193664 3 O pz + 75 0.154447 6 H s 77 -0.154447 7 H s + 26 -0.153510 2 O py 40 -0.153510 3 O py + + Vector 18 Occ=1.000000D+00 E=-2.617245D-01 Symmetry=a1 + MO Center= -1.6D-17, 2.0D-14, 2.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.403668 2 O pz 37 0.403668 3 O pz + 27 0.281151 2 O pz 41 0.281151 3 O pz + 65 0.239696 5 C pz 66 -0.234231 5 C s + 6 -0.183703 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.593729D-01 Symmetry=a2 + MO Center= 5.9D-16, 1.6D-14, 9.7D-03, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.456712 2 O px 35 -0.456712 3 O px + 25 0.356605 2 O px 39 -0.356605 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.384794D-01 Symmetry=b2 + MO Center= -5.4D-17, -2.2D-14, 9.3D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.336983 2 O pz 37 0.336983 3 O pz + 22 0.320394 2 O py 36 0.320394 3 O py + 26 0.258174 2 O py 40 0.258174 3 O py + 27 -0.228466 2 O pz 41 0.228466 3 O pz + + Vector 21 Occ=1.000000D+00 E=-2.281390D-01 Symmetry=b1 + MO Center= 1.3D-17, -1.7D-14, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.549802 5 C px 67 0.470321 5 C px + 21 -0.208247 2 O px 35 -0.208247 3 O px + 25 -0.155673 2 O px 39 -0.155673 3 O px + + Vector 22 Occ=0.000000D+00 E=-2.486550D-03 Symmetry=a1 + MO Center= -2.0D-16, -1.7D-16, -2.3D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.128491 1 Na s 2 -0.198796 1 Na s + 66 -0.185237 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.026450D-02 Symmetry=b1 + MO Center= -8.9D-15, 5.0D-16, -2.0D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.021576 1 Na px + + Vector 24 Occ=0.000000D+00 E= 3.130589D-02 Symmetry=b2 + MO Center= -1.4D-16, 5.5D-17, -2.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.086422 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.765000D-02 Symmetry=a1 + MO Center= 9.1D-15, -1.2D-15, -1.6D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.226284 1 Na pz 10 0.470444 1 Na s + 6 -0.348747 1 Na s 66 -0.252230 5 C s + 9 -0.233063 1 Na pz 24 -0.179907 2 O s + 38 -0.179907 3 O s + + Vector 26 Occ=0.000000D+00 E= 8.637418D-02 Symmetry=b1 + MO Center= 4.5D-16, 6.2D-16, 5.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.636575 4 C px 49 0.576521 4 C px + 67 -0.356129 5 C px 25 -0.342311 2 O px + 39 -0.342311 3 O px 21 -0.298928 2 O px + 35 -0.298928 3 O px 11 0.244487 1 Na px + 63 -0.229966 5 C px 7 -0.154134 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.337801D-01 Symmetry=a1 + MO Center= 4.8D-15, 4.3D-15, -3.0D+00, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.980253 1 Na s 10 -1.709824 1 Na s + 9 -0.426197 1 Na pz 13 0.365666 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.534442D-01 Symmetry=a1 + MO Center= 8.6D-17, -5.1D-14, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.824571 5 C s 76 -1.408514 6 H s + 78 -1.408514 7 H s 69 0.690509 5 C pz + 10 0.372263 1 Na s 13 0.250144 1 Na pz + 65 0.246552 5 C pz 6 -0.220052 1 Na s + 62 0.174654 5 C s + + Vector 29 Occ=0.000000D+00 E= 1.706419D-01 Symmetry=b2 + MO Center= 2.4D-18, 2.9D-14, 8.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.249206 6 H s 78 -1.249206 7 H s + 68 1.138474 5 C py 8 0.877823 1 Na py + 12 -0.500425 1 Na py 64 0.326779 5 C py + 54 -0.152490 4 C py + + Vector 30 Occ=0.000000D+00 E= 1.780902D-01 Symmetry=b1 + MO Center= -7.0D-15, 7.2D-16, -2.0D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.380690 1 Na px 11 -0.864381 1 Na px + 3 -0.222482 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.017376D-01 Symmetry=b2 + MO Center= -3.2D-16, 1.8D-14, -3.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.145360 1 Na py 76 -1.057350 6 H s + 78 1.057350 7 H s 68 -0.937685 5 C py + 12 -0.688361 1 Na py 64 -0.281148 5 C py + 4 -0.173024 1 Na py 54 0.173538 4 C py + 24 0.161268 2 O s 38 -0.161268 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.345755D-01 Symmetry=a1 + MO Center= 1.5D-15, -9.4D-15, -1.1D+00, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.496670 1 Na pz 52 1.219159 4 C s + 66 -1.178179 5 C s 6 0.901915 1 Na s + 69 0.860591 5 C pz 55 0.841331 4 C pz + 13 -0.739438 1 Na pz 10 -0.512696 1 Na s + 24 -0.325928 2 O s 38 -0.325928 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.832763D-01 Symmetry=a1 + MO Center= -6.6D-16, 1.1D-15, 1.0D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.950663 4 C s 69 1.952015 5 C pz + 66 -1.557121 5 C s 55 1.172067 4 C pz + 9 -0.624462 1 Na pz 6 -0.364801 1 Na s + 76 -0.362861 6 H s 78 -0.362861 7 H s + 27 -0.353372 2 O pz 41 -0.353372 3 O pz + + Vector 34 Occ=0.000000D+00 E= 3.738388D-01 Symmetry=a1 + MO Center= 9.4D-17, -8.2D-14, -5.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.923465 4 C pz 52 -1.429368 4 C s + 24 1.029346 2 O s 38 1.029346 3 O s + 66 -1.021266 5 C s 69 0.987508 5 C pz + 26 0.761660 2 O py 40 -0.761660 3 O py + 51 0.415523 4 C pz 10 0.299818 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.865099D-01 Symmetry=b2 + MO Center= -1.7D-16, 9.6D-14, 6.0D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.597210 4 C py 24 1.563529 2 O s + 38 -1.563529 3 O s 68 -0.993221 5 C py + 76 -0.773966 6 H s 78 0.773966 7 H s + 26 0.498238 2 O py 40 0.498238 3 O py + 27 0.464000 2 O pz 41 -0.464000 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.146262D-01 Symmetry=a2 + MO Center= 7.6D-17, 1.6D-15, -2.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996982 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.182658D-01 Symmetry=b1 + MO Center= -2.1D-15, 1.5D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.962938 1 Na d 1 53 -0.245562 4 C px + 49 0.218303 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.217880D-01 Symmetry=a1 + MO Center= 2.6D-15, -6.4D-15, -1.6D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.923755 1 Na d 2 55 0.740257 4 C pz + 69 0.684641 5 C pz 66 -0.544153 5 C s + 24 0.334247 2 O s 38 0.334247 3 O s + 51 0.253690 4 C pz 26 0.249146 2 O py + 40 -0.249146 3 O py 16 0.238121 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.396754D-01 Symmetry=b2 + MO Center= 2.4D-16, -2.0D-14, -1.5D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.157099 1 Na d -1 54 -1.042975 4 C py + 8 0.412766 1 Na py 27 -0.409994 2 O pz + 41 0.409994 3 O pz 24 -0.280210 2 O s + 38 0.280210 3 O s 23 -0.246897 2 O pz + 37 0.246897 3 O pz 76 0.233362 6 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 6 Occ=1.000000D+00 E=-2.180950D+00 Symmetry=a1 + MO Center= 1.8D-18, -4.5D-19, -2.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.026776 1 Na s 1 -0.246126 1 Na s + + Vector 7 Occ=1.000000D+00 E=-1.113758D+00 Symmetry=b1 + MO Center= -8.2D-16, 7.6D-18, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.996037 1 Na px + + Vector 8 Occ=1.000000D+00 E=-1.113597D+00 Symmetry=a1 + MO Center= 9.7D-16, -5.0D-19, -2.0D+00, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.984773 1 Na pz + + Vector 9 Occ=1.000000D+00 E=-1.112682D+00 Symmetry=b2 + MO Center= -2.0D-17, 2.5D-16, -2.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.995088 1 Na py + + Vector 10 Occ=1.000000D+00 E=-1.017513D+00 Symmetry=a1 + MO Center= 1.0D-16, -9.9D-16, 1.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.278715 2 O s 34 0.278715 3 O s + 24 0.272752 2 O s 38 0.272752 3 O s + 48 0.259178 4 C s + + Vector 11 Occ=1.000000D+00 E=-9.257519D-01 Symmetry=b2 + MO Center= 2.4D-16, -1.4D-15, 1.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.335194 2 O s 38 -0.335194 3 O s + 20 0.329802 2 O s 34 -0.329802 3 O s + 50 -0.259092 4 C py 19 -0.151376 2 O s + 33 0.151376 3 O s + + Vector 12 Occ=1.000000D+00 E=-6.797890D-01 Symmetry=a1 + MO Center= 7.4D-17, -4.3D-16, 1.7D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.356193 5 C s 66 0.309065 5 C s + 51 0.229148 4 C pz 61 -0.182313 5 C s + + Vector 13 Occ=1.000000D+00 E=-4.998631D-01 Symmetry=a1 + MO Center= 2.4D-18, 1.7D-15, 1.2D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.292397 5 C pz 48 0.270253 4 C s + 52 0.228812 4 C s 24 -0.224766 2 O s + 38 -0.224766 3 O s + + Vector 14 Occ=1.000000D+00 E=-4.348727D-01 Symmetry=b2 + MO Center= -4.7D-16, -7.3D-15, 1.3D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.351416 5 C py 50 0.228780 4 C py + 75 -0.181808 6 H s 77 0.181808 7 H s + 23 -0.174696 2 O pz 24 0.174635 2 O s + 37 0.174696 3 O pz 38 -0.174635 3 O s + + Vector 15 Occ=1.000000D+00 E=-4.275580D-01 Symmetry=a1 + MO Center= -1.9D-16, 9.7D-15, 5.8D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.348804 4 C pz 22 -0.298518 2 O py + 36 0.298518 3 O py 65 -0.235643 5 C pz + 24 0.200587 2 O s 38 0.200587 3 O s + 26 -0.174345 2 O py 40 0.174345 3 O py + + Vector 16 Occ=1.000000D+00 E=-3.886635D-01 Symmetry=b1 + MO Center= -1.5D-17, 3.4D-15, 3.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.383021 4 C px 21 0.309992 2 O px + 35 0.309992 3 O px 53 0.207633 4 C px + 25 0.194005 2 O px 39 0.194005 3 O px + + Vector 17 Occ=1.000000D+00 E=-3.809358D-01 Symmetry=b2 + MO Center= 5.3D-16, 8.3D-16, 9.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.287688 4 C py 64 -0.277697 5 C py + 22 -0.248242 2 O py 36 -0.248242 3 O py + 23 -0.182794 2 O pz 37 0.182794 3 O pz + 75 0.170465 6 H s 76 0.171159 6 H s + 77 -0.170465 7 H s 78 -0.171159 7 H s + + Vector 18 Occ=1.000000D+00 E=-2.562250D-01 Symmetry=a1 + MO Center= -1.9D-16, 1.1D-14, 2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.403185 2 O pz 37 0.403185 3 O pz + 27 0.281039 2 O pz 41 0.281039 3 O pz + 65 0.235894 5 C pz 66 -0.222754 5 C s + 6 -0.188826 1 Na s + + Vector 19 Occ=1.000000D+00 E=-2.436426D-01 Symmetry=a2 + MO Center= -5.1D-16, -3.0D-15, 1.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.451759 2 O px 35 -0.451759 3 O px + 25 0.361620 2 O px 39 -0.361620 3 O px + + Vector 20 Occ=1.000000D+00 E=-2.362609D-01 Symmetry=b2 + MO Center= -1.5D-16, -1.4D-14, 9.6D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.336058 2 O pz 37 0.336058 3 O pz + 22 0.319928 2 O py 36 0.319928 3 O py + 26 0.258485 2 O py 40 0.258485 3 O py + 27 -0.228559 2 O pz 41 0.228559 3 O pz + + Vector 21 Occ=0.000000D+00 E=-8.658589D-02 Symmetry=b1 + MO Center= 1.2D-16, -1.7D-15, 1.5D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.491121 5 C px 63 0.452066 5 C px + 21 -0.215548 2 O px 35 -0.215548 3 O px + 25 -0.184503 2 O px 39 -0.184503 3 O px + 49 0.159879 4 C px + + Vector 22 Occ=0.000000D+00 E=-2.163658D-03 Symmetry=a1 + MO Center= 9.6D-16, -9.8D-16, -2.4D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.128309 1 Na s 2 -0.198446 1 Na s + 66 -0.174361 5 C s + + Vector 23 Occ=0.000000D+00 E= 3.059037D-02 Symmetry=b1 + MO Center= -7.2D-15, 1.6D-16, -2.0D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.030131 1 Na px + + Vector 24 Occ=0.000000D+00 E= 3.136883D-02 Symmetry=b2 + MO Center= -7.0D-17, -7.9D-15, -2.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.086487 1 Na py + + Vector 25 Occ=0.000000D+00 E= 3.834581D-02 Symmetry=a1 + MO Center= 6.5D-15, 8.0D-15, -1.6D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.230755 1 Na pz 10 0.484148 1 Na s + 6 -0.351674 1 Na s 66 -0.247747 5 C s + 9 -0.234014 1 Na pz 24 -0.182627 2 O s + 38 -0.182627 3 O s + + Vector 26 Occ=0.000000D+00 E= 1.092547D-01 Symmetry=b1 + MO Center= -9.3D-16, 1.3D-15, 7.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.625000 4 C px 49 0.560296 4 C px + 67 -0.484973 5 C px 25 -0.329524 2 O px + 39 -0.329524 3 O px 21 -0.276996 2 O px + 35 -0.276996 3 O px 63 -0.267991 5 C px + 11 0.212995 1 Na px + + Vector 27 Occ=0.000000D+00 E= 1.338585D-01 Symmetry=a1 + MO Center= -1.7D-15, 5.9D-15, -3.0D+00, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.980654 1 Na s 10 -1.713880 1 Na s + 9 -0.431834 1 Na pz 13 0.363227 1 Na pz + + Vector 28 Occ=0.000000D+00 E= 1.647777D-01 Symmetry=a1 + MO Center= -2.9D-16, -9.1D-14, 2.4D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.735370 5 C s 76 -1.432068 6 H s + 78 -1.432068 7 H s 69 0.813031 5 C pz + 10 0.311182 1 Na s 65 0.261125 5 C pz + 13 0.208515 1 Na pz 62 0.174063 5 C s + 9 0.151840 1 Na pz + + Vector 29 Occ=0.000000D+00 E= 1.733526D-01 Symmetry=b2 + MO Center= -3.6D-16, 7.4D-14, 4.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 1.167149 6 H s 78 -1.167149 7 H s + 68 1.073186 5 C py 8 0.966333 1 Na py + 12 -0.554473 1 Na py 64 0.303723 5 C py + 4 -0.151542 1 Na py + + Vector 30 Occ=0.000000D+00 E= 1.787665D-01 Symmetry=b1 + MO Center= 3.0D-15, 1.2D-15, -2.0D+00, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.381435 1 Na px 11 -0.864359 1 Na px + 3 -0.222485 1 Na px + + Vector 31 Occ=0.000000D+00 E= 2.040114D-01 Symmetry=b2 + MO Center= -6.4D-16, 1.6D-14, -2.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 -1.158465 6 H s 78 1.158465 7 H s + 8 1.071766 1 Na py 68 -1.036404 5 C py + 12 -0.645393 1 Na py 64 -0.305597 5 C py + 54 0.184808 4 C py 4 -0.161450 1 Na py + 24 0.154516 2 O s 38 -0.154516 3 O s + + Vector 32 Occ=0.000000D+00 E= 2.385502D-01 Symmetry=a1 + MO Center= -1.4D-15, -8.9D-15, -1.2D+00, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.534372 1 Na pz 66 -1.130025 5 C s + 52 0.978690 4 C s 6 0.944517 1 Na s + 13 -0.775524 1 Na pz 55 0.714857 4 C pz + 69 0.643631 5 C pz 10 -0.549528 1 Na s + 24 -0.313844 2 O s 38 -0.313844 3 O s + + Vector 33 Occ=0.000000D+00 E= 2.903070D-01 Symmetry=a1 + MO Center= 2.5D-16, -3.2D-16, 1.2D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.127515 4 C s 69 1.998416 5 C pz + 66 -1.730443 5 C s 55 1.205553 4 C pz + 9 -0.500884 1 Na pz 27 -0.351706 2 O pz + 41 -0.351706 3 O pz 24 -0.312111 2 O s + 38 -0.312111 3 O s 76 -0.288251 6 H s + + Vector 34 Occ=0.000000D+00 E= 3.746609D-01 Symmetry=a1 + MO Center= -2.7D-16, -1.2D-13, -4.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.957270 4 C pz 52 -1.348462 4 C s + 66 -1.072249 5 C s 69 1.029386 5 C pz + 24 1.019257 2 O s 38 1.019257 3 O s + 26 0.755388 2 O py 40 -0.755388 3 O py + 51 0.417088 4 C pz 10 0.293268 1 Na s + + Vector 35 Occ=0.000000D+00 E= 3.875328D-01 Symmetry=b2 + MO Center= 7.5D-17, 1.4D-13, 6.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.608030 4 C py 24 1.569970 2 O s + 38 -1.569970 3 O s 68 -1.019052 5 C py + 76 -0.791303 6 H s 78 0.791303 7 H s + 26 0.499110 2 O py 40 0.499110 3 O py + 27 0.463995 2 O pz 41 -0.463995 3 O pz + + Vector 36 Occ=0.000000D+00 E= 4.148768D-01 Symmetry=a2 + MO Center= 1.3D-15, 8.2D-16, -2.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.997485 1 Na d -2 + + Vector 37 Occ=0.000000D+00 E= 4.191023D-01 Symmetry=b1 + MO Center= -1.5D-15, 2.3D-15, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.962622 1 Na d 1 53 -0.251056 4 C px + 49 0.220983 4 C px + + Vector 38 Occ=0.000000D+00 E= 4.221260D-01 Symmetry=a1 + MO Center= 2.4D-15, -1.1D-14, -1.6D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.921970 1 Na d 2 55 0.773312 4 C pz + 69 0.703000 5 C pz 66 -0.572661 5 C s + 24 0.344353 2 O s 38 0.344353 3 O s + 51 0.260833 4 C pz 26 0.256527 2 O py + 40 -0.256527 3 O py 16 0.236142 1 Na d 0 + + Vector 39 Occ=0.000000D+00 E= 5.401867D-01 Symmetry=b2 + MO Center= -5.8D-17, -1.7D-14, -1.5D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.157564 1 Na d -1 54 -1.056406 4 C py + 8 0.414556 1 Na py 27 -0.413112 2 O pz + 41 0.413112 3 O pz 24 -0.286297 2 O s + 38 0.286297 3 O s 23 -0.247683 2 O pz + 37 0.247683 3 O pz 76 0.243681 6 H s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 0.998 0.998 0.998 0.999 0.993 0.998 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.979 1.000 0.999 1.000 1.000 0.985 1.000 0.997 0.997 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 41 + overlap 0.997 0.994 0.995 1.000 1.000 1.000 1.000 1.000 1.000 0.962 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 42 43 44 45 46 47 49 48 50 + overlap 0.997 0.995 1.000 0.965 0.998 1.000 0.997 0.967 1.000 0.969 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 0.997 1.000 1.000 1.000 0.999 0.998 0.998 0.991 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.991 1.000 1.000 0.998 1.000 0.997 1.000 0.987 0.997 1.000 + + + alpha 71 72 73 74 75 76 77 78 + beta 71 72 73 74 75 76 77 78 + overlap 0.994 0.997 0.999 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7546 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.20295129 + + moments of inertia (a.u.) + ------------------ + 723.359350100503 0.000000000000 0.000000000000 + 0.000000000000 571.865408799815 0.000000000000 + 0.000000000000 0.000000000000 151.493941300688 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -21.000000 -20.000000 41.000000 + + 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 -2.509543 -2.199582 1.133994 -1.443955 + + 2 2 0 0 -20.402345 -11.226529 -9.175816 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 -26.388208 -53.215039 -52.043996 78.870827 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.659202 -161.552019 -147.934809 304.827626 + + + Parallel integral file used 31 records with 0 large values + + Line search: + step= 1.00 grad=-9.8D-07 hess= 4.6D-07 energy= -390.212408 mode=accept + new step= 1.00 predicted energy= -390.212408 + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 na 11.0000 0.00000000 0.00000000 -1.99689057 + 2 o 8.0000 0.00000000 -1.12738050 -0.00194020 + 3 o 8.0000 0.00000000 1.12738050 -0.00194020 + 4 c 6.0000 0.00000000 0.00000000 0.59901822 + 5 c 6.0000 0.00000000 0.00000000 2.06728534 + 6 h 1.0000 0.00000000 -0.93549331 2.61745495 + 7 h 1.0000 0.00000000 0.93549331 2.61745495 + + Atomic Mass + ----------- + + na 22.989800 + o 15.994910 + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 169.2343293803 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -1.4439552792 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 4 5 6 + + + NWChem DFT Module + ----------------- + + + + --------------- + -cosmo- solvent + --------------- + dielectric constant -eps- = 78.40 + charge screening approach = 1 + screen = (eps-1)/(eps ) = 0.98724 + -lineq- algorithm = 1 + -bem- low level = 2 + -bem- high level = 3 + -bem- from -octahedral- + solvent radius (ang.) = 0.500 + atomic radii = + -------------- + 1 11.000 1.755 + 2 8.000 1.720 + 3 8.000 1.720 + 4 6.000 2.000 + 5 6.000 2.000 + 6 1.000 1.300 + 7 1.000 1.300 + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 -3.77357600 1.755 + 2 0.00000000 -2.13044023 -0.00366645 1.720 + 3 0.00000000 2.13044023 -0.00366645 1.720 + 4 0.00000000 0.00000000 1.13198029 2.000 + 5 0.00000000 0.00000000 3.90660283 2.000 + 6 0.00000000 -1.76782602 4.94627264 1.300 + 7 0.00000000 1.76782602 4.94627264 1.300 + number of segments per atom = 32 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 76 ) 76 + 2 ( 16, 48 ) 48 + 3 ( 16, 48 ) 48 + 4 ( 8, 24 ) 24 + 5 ( 24, 56 ) 56 + 6 ( 10, 32 ) 32 + 7 ( 10, 32 ) 32 + number of -cosmo- surface points = 104 + molecular surface = 92.898 angstrom**2 + molecular volume = 54.975 angstrom**3 + G(cav/disp) = 1.324 kcal/mol + ...... end of -cosmo- initialization ...... + + + + The DFT is already converged + + Total DFT energy = -390.212408184551 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 na 0.000000 0.000000 -3.773576 0.000000 0.000000 -0.000025 + 2 o 0.000000 -2.130440 -0.003666 0.000000 0.000001 -0.000021 + 3 o 0.000000 2.130440 -0.003666 0.000000 -0.000001 -0.000021 + 4 c 0.000000 0.000000 1.131980 0.000000 0.000000 0.000109 + 5 c 0.000000 0.000000 3.906603 0.000000 0.000000 -0.000053 + 6 h 0.000000 -1.767826 4.946273 0.000000 0.000005 0.000006 + 7 h 0.000000 1.767826 4.946273 0.000000 -0.000005 0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.12 | 2.34 | + ---------------------------------------- + | WALL | 0.12 | 2.35 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -390.21240818 -5.2D-07 0.00004 0.00001 0.00041 0.00127 101.2 ok ok ok ok @@ -18078,27 +10635,27 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29317 -0.00001 - 2 Stretch 1 3 2.29317 -0.00001 - 3 Stretch 1 4 2.59727 -0.00002 - 4 Stretch 2 4 1.27866 0.00000 - 5 Stretch 3 4 1.27866 0.00000 - 6 Stretch 4 5 1.46718 0.00022 - 7 Stretch 5 6 1.08624 0.00001 - 8 Stretch 5 7 1.08624 0.00001 - 9 Bend 1 2 4 88.55584 -0.00001 - 10 Bend 1 3 4 88.55584 -0.00001 - 11 Bend 1 4 2 61.96189 0.00001 - 12 Bend 1 4 3 61.96189 0.00001 - 13 Bend 2 1 3 58.96453 0.00001 - 14 Bend 2 1 4 29.48227 0.00000 - 15 Bend 2 4 3 123.92378 0.00002 - 16 Bend 2 4 5 118.03811 -0.00001 - 17 Bend 3 1 4 29.48227 0.00000 - 18 Bend 3 4 5 118.03811 -0.00001 - 19 Bend 4 5 6 120.19912 0.00000 - 20 Bend 4 5 7 120.19912 0.00000 - 21 Bend 6 5 7 119.60176 0.00001 + 1 Stretch 1 2 2.29146 0.00001 + 2 Stretch 1 3 2.29146 0.00001 + 3 Stretch 1 4 2.59591 0.00002 + 4 Stretch 2 4 1.27755 0.00001 + 5 Stretch 3 4 1.27755 0.00001 + 6 Stretch 4 5 1.46827 -0.00004 + 7 Stretch 5 6 1.08528 0.00000 + 8 Stretch 5 7 1.08528 0.00000 + 9 Bend 1 2 4 88.58864 0.00001 + 10 Bend 1 3 4 88.58864 0.00001 + 11 Bend 1 4 2 61.93983 -0.00001 + 12 Bend 1 4 3 61.93983 -0.00001 + 13 Bend 2 1 3 58.94306 0.00000 + 14 Bend 2 1 4 29.47153 0.00000 + 15 Bend 2 4 3 123.87965 -0.00001 + 16 Bend 2 4 5 118.06017 0.00001 + 17 Bend 3 1 4 29.47153 0.00000 + 18 Bend 3 4 5 118.06017 0.00001 + 19 Bend 4 5 6 120.46006 0.00000 + 20 Bend 4 5 7 120.46006 0.00000 + 21 Bend 6 5 7 119.07988 -0.00001 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -18126,7 +10683,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -390.21399015 -7.8D-07 0.00022 0.00004 0.00037 0.00100 517.1 +@ 6 -390.21240818 -5.2D-07 0.00004 0.00001 0.00041 0.00127 101.2 ok ok ok ok @@ -18138,27 +10695,27 @@ task dft optimize Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29317 -0.00001 - 2 Stretch 1 3 2.29317 -0.00001 - 3 Stretch 1 4 2.59727 -0.00002 - 4 Stretch 2 4 1.27866 0.00000 - 5 Stretch 3 4 1.27866 0.00000 - 6 Stretch 4 5 1.46718 0.00022 - 7 Stretch 5 6 1.08624 0.00001 - 8 Stretch 5 7 1.08624 0.00001 - 9 Bend 1 2 4 88.55584 -0.00001 - 10 Bend 1 3 4 88.55584 -0.00001 - 11 Bend 1 4 2 61.96189 0.00001 - 12 Bend 1 4 3 61.96189 0.00001 - 13 Bend 2 1 3 58.96453 0.00001 - 14 Bend 2 1 4 29.48227 0.00000 - 15 Bend 2 4 3 123.92378 0.00002 - 16 Bend 2 4 5 118.03811 -0.00001 - 17 Bend 3 1 4 29.48227 0.00000 - 18 Bend 3 4 5 118.03811 -0.00001 - 19 Bend 4 5 6 120.19912 0.00000 - 20 Bend 4 5 7 120.19912 0.00000 - 21 Bend 6 5 7 119.60176 0.00001 + 1 Stretch 1 2 2.29146 0.00001 + 2 Stretch 1 3 2.29146 0.00001 + 3 Stretch 1 4 2.59591 0.00002 + 4 Stretch 2 4 1.27755 0.00001 + 5 Stretch 3 4 1.27755 0.00001 + 6 Stretch 4 5 1.46827 -0.00004 + 7 Stretch 5 6 1.08528 0.00000 + 8 Stretch 5 7 1.08528 0.00000 + 9 Bend 1 2 4 88.58864 0.00001 + 10 Bend 1 3 4 88.58864 0.00001 + 11 Bend 1 4 2 61.93983 -0.00001 + 12 Bend 1 4 3 61.93983 -0.00001 + 13 Bend 2 1 3 58.94306 0.00000 + 14 Bend 2 1 4 29.47153 0.00000 + 15 Bend 2 4 3 123.87965 -0.00001 + 16 Bend 2 4 5 118.06017 0.00001 + 17 Bend 3 1 4 29.47153 0.00000 + 18 Bend 3 4 5 118.06017 0.00001 + 19 Bend 4 5 6 120.46006 0.00000 + 20 Bend 4 5 7 120.46006 0.00000 + 21 Bend 6 5 7 119.07988 -0.00001 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -18187,13 +10744,13 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 na 11.0000 0.00000000 0.00000000 -1.99648632 - 2 o 8.0000 0.00000000 -1.12859376 -0.00026232 - 3 o 8.0000 0.00000000 1.12859376 -0.00026232 - 4 c 6.0000 0.00000000 0.00000000 0.60078491 - 5 c 6.0000 0.00000000 0.00000000 2.06796399 - 6 h 1.0000 0.00000000 -0.93882220 2.61435227 - 7 h 1.0000 0.00000000 0.93882220 2.61435227 + 1 na 11.0000 0.00000000 0.00000000 -1.99689057 + 2 o 8.0000 0.00000000 -1.12738050 -0.00194020 + 3 o 8.0000 0.00000000 1.12738050 -0.00194020 + 4 c 6.0000 0.00000000 0.00000000 0.59901822 + 5 c 6.0000 0.00000000 0.00000000 2.06728534 + 6 h 1.0000 0.00000000 -0.93549331 2.61745495 + 7 h 1.0000 0.00000000 0.93549331 2.61745495 Atomic Mass ----------- @@ -18204,13 +10761,13 @@ task dft optimize h 1.007825 - Effective nuclear repulsion energy (a.u.) 169.1639498322 + Effective nuclear repulsion energy (a.u.) 169.2343293803 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.3688205008 + 0.0000000000 0.0000000000 -1.4439552792 Symmetry information -------------------- @@ -18237,27 +10794,27 @@ task dft optimize Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 2.29317 0.11317 - 2 Stretch 1 3 2.29317 0.11317 - 3 Stretch 1 4 2.59727 0.13070 - 4 Stretch 2 4 1.27866 -0.00204 - 5 Stretch 3 4 1.27866 -0.00204 - 6 Stretch 4 5 1.46718 0.00164 - 7 Stretch 5 6 1.08624 0.00200 - 8 Stretch 5 7 1.08624 0.00200 - 9 Bend 1 2 4 88.55584 1.72424 - 10 Bend 1 3 4 88.55584 1.72424 - 11 Bend 1 4 2 61.96189 0.02049 - 12 Bend 1 4 3 61.96189 0.02049 - 13 Bend 2 1 3 58.96453 -3.48947 - 14 Bend 2 1 4 29.48227 -1.74473 - 15 Bend 2 4 3 123.92378 0.04098 - 16 Bend 2 4 5 118.03811 -0.02049 - 17 Bend 3 1 4 29.48227 -1.74473 - 18 Bend 3 4 5 118.03811 -0.02049 - 19 Bend 4 5 6 120.19912 0.20476 - 20 Bend 4 5 7 120.19912 0.20476 - 21 Bend 6 5 7 119.60176 -0.40953 + 1 Stretch 1 2 2.29146 0.11147 + 2 Stretch 1 3 2.29146 0.11147 + 3 Stretch 1 4 2.59591 0.12934 + 4 Stretch 2 4 1.27755 -0.00315 + 5 Stretch 3 4 1.27755 -0.00315 + 6 Stretch 4 5 1.46827 0.00273 + 7 Stretch 5 6 1.08528 0.00104 + 8 Stretch 5 7 1.08528 0.00104 + 9 Bend 1 2 4 88.58864 1.75704 + 10 Bend 1 3 4 88.58864 1.75704 + 11 Bend 1 4 2 61.93983 -0.00157 + 12 Bend 1 4 3 61.93983 -0.00157 + 13 Bend 2 1 3 58.94306 -3.51094 + 14 Bend 2 1 4 29.47153 -1.75547 + 15 Bend 2 4 3 123.87965 -0.00314 + 16 Bend 2 4 5 118.06017 0.00157 + 17 Bend 3 1 4 29.47153 -1.75547 + 18 Bend 3 4 5 118.06017 0.00157 + 19 Bend 4 5 6 120.46006 0.46570 + 20 Bend 4 5 7 120.46006 0.46570 + 21 Bend 6 5 7 119.07988 -0.93140 22 Torsion 1 2 4 3 0.00000 0.00000 23 Torsion 1 2 4 5 180.00000 0.00000 24 Torsion 1 3 4 2 0.00000 0.00000 @@ -18282,14 +10839,14 @@ task dft optimize ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 o | 1 na | 4.33347 | 2.29317 - 3 o | 1 na | 4.33347 | 2.29317 - 4 c | 1 na | 4.90813 | 2.59727 - 4 c | 2 o | 2.41632 | 1.27866 - 4 c | 3 o | 2.41632 | 1.27866 - 5 c | 4 c | 2.77257 | 1.46718 - 6 h | 5 c | 2.05270 | 1.08624 - 7 h | 5 c | 2.05270 | 1.08624 + 2 o | 1 na | 4.33024 | 2.29147 + 3 o | 1 na | 4.33024 | 2.29147 + 4 c | 1 na | 4.90556 | 2.59591 + 4 c | 2 o | 2.41422 | 1.27755 + 4 c | 3 o | 2.41422 | 1.27755 + 5 c | 4 c | 2.77462 | 1.46827 + 6 h | 5 c | 2.05088 | 1.08528 + 7 h | 5 c | 2.05088 | 1.08528 ------------------------------------------------------------------------------ number of included internuclear distances: 8 ============================================================================== @@ -18301,20 +10858,20 @@ task dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 o | 1 na | 3 o | 58.96 - 1 na | 2 o | 4 c | 88.56 - 1 na | 3 o | 4 c | 88.56 - 1 na | 2 o | 4 c | 88.56 - 1 na | 3 o | 4 c | 88.56 - 4 c | 2 o | 1 na | 88.56 - 4 c | 3 o | 1 na | 88.56 + 2 o | 1 na | 3 o | 58.94 + 1 na | 2 o | 4 c | 88.59 + 1 na | 3 o | 4 c | 88.59 + 1 na | 2 o | 4 c | 88.59 + 1 na | 3 o | 4 c | 88.59 + 4 c | 2 o | 1 na | 88.59 + 4 c | 3 o | 1 na | 88.59 1 na | 4 c | 5 c | 180.00 - 2 o | 4 c | 3 o | 123.92 - 2 o | 4 c | 5 c | 118.04 - 3 o | 4 c | 5 c | 118.04 - 4 c | 5 c | 6 h | 120.20 - 4 c | 5 c | 7 h | 120.20 - 6 h | 5 c | 7 h | 119.60 + 2 o | 4 c | 3 o | 123.88 + 2 o | 4 c | 5 c | 118.06 + 3 o | 4 c | 5 c | 118.06 + 4 c | 5 c | 6 h | 120.46 + 4 c | 5 c | 7 h | 120.46 + 6 h | 5 c | 7 h | 119.08 ------------------------------------------------------------------------------ number of included internuclear angles: 14 ============================================================================== @@ -18322,7 +10879,7 @@ task dft optimize - Task times cpu: 513.4s wall: 516.6s + Task times cpu: 85.3s wall: 100.1s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -18333,11 +10890,11 @@ task dft optimize ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.06e+04 1.06e+04 3.34e+06 2.52e+05 8.56e+05 0 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 2.45e+09 5.93e+08 1.44e+09 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3163680 bytes +calls: 6723 6723 5.86e+05 5.06e+04 1.54e+05 0 0 0 +number of processes/call 1.14e+00 1.23e+00 1.12e+00 0.00e+00 0.00e+00 +bytes total: 7.08e+08 1.33e+08 4.74e+08 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 4.29e+08 4.12e+07 3.02e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1110304 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -18346,11 +10903,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 26 51 + maximum number of blocks 29 51 current total bytes 0 0 - maximum total bytes 30671280 24375944 - maximum total K-bytes 30672 24376 - maximum total M-bytes 31 25 + maximum total bytes 8559784 25979112 + maximum total K-bytes 8560 25980 + maximum total M-bytes 9 26 NWChem Input Module @@ -18377,17 +10934,17 @@ MA usage statistics: ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, - J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, - R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, - L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 513.4s wall: 517.1s + Total times cpu: 85.3s wall: 101.2s diff --git a/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out b/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out index 9044e85bcf..cd47f9ceea 100644 --- a/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out +++ b/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out @@ -48,8 +48,8 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 6.1.1 - -------------------------------------------------------- + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ Environmental Molecular Sciences Laboratory @@ -82,17 +82,17 @@ task dft property --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Aug 23 13:42:45 2012 + program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem + date = Wed Mar 20 15:01:42 2013 - compiled = Thu_Aug_23_13:38:11_2012 - source = /home/d3y133/nwchem-dev/nwchem-trunk - nwchem branch = Development - nwchem revision = 22762:22774M - ga revision = 10078M + compiled = Wed_Mar_20_14:44:54_2013 + source = /home/d3y133/nwchem-releases/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 input = cosmo_h2o_dft.nw prefix = cosmo_h2o_dft. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/cosmo_h2o_dft.db + data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/cosmo_h2o_dft.db status = startup nproc = 4 time left = -1s @@ -113,8 +113,8 @@ task dft property Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir @@ -192,7 +192,7 @@ task dft property library name resolved from: environment - library file name is: + library file name is: xc_inp: hfexch multiplicative factor not found. NWChem Property Module @@ -222,7 +222,7 @@ task dft property -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 1.000 1.300 @@ -240,13 +240,13 @@ task dft property number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 18, 56 ) 56 - 2 ( 26, 87 ) 87 - 3 ( 17, 56 ) 56 - number of -cosmo- surface points = 61 - molecular surface = 43.851 angstrom**2 - molecular volume = 22.540 angstrom**3 - G(cav/disp) = 1.079 kcal/mol + 1 ( 17, 50 ) 50 + 2 ( 25, 80 ) 80 + 3 ( 16, 48 ) 48 + number of -cosmo- surface points = 58 + molecular surface = 39.495 angstrom**2 + molecular volume = 20.367 angstrom**3 + G(cav/disp) = 1.057 kcal/mol ...... end of -cosmo- initialization ...... @@ -319,39 +319,40 @@ task dft property Time prior to 1st pass: 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.11 13106029 + Heap Space remaining (MW): 13.11 13105773 Stack Space remaining (MW): 13.11 13107011 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -75.9504799104 -8.51D+01 2.93D-02 3.18D-01 0.0 - d= 0,ls=0.0,diis 2 -75.9768470171 -2.64D-02 1.00D-02 9.03D-02 0.0 + d= 0,ls=0.0,diis 2 -75.9768470171 -2.64D-02 1.00D-02 9.03D-02 0.1 d= 0,ls=0.0,diis 3 -75.9847782865 -7.93D-03 1.82D-03 9.54D-04 0.1 d= 0,ls=0.0,diis 4 -75.9849420290 -1.64D-04 3.64D-04 2.14D-05 0.1 d= 0,ls=0.0,diis 5 -75.9849470684 -5.04D-06 6.65D-05 4.82D-07 0.1 + Resetting Diis d= 0,ls=0.0,diis 6 -75.9849472001 -1.32D-07 6.19D-06 4.10D-09 0.1 - d= 0,ls=0.0,diis 7 -75.9849472013 -1.20D-09 2.02D-06 1.87D-10 0.1 + d= 0,ls=0.0,diis 7 -75.9849472013 -1.20D-09 1.24D-06 1.87D-10 0.1 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.11 13106029 + Heap Space remaining (MW): 13.11 13105517 Stack Space remaining (MW): 13.11 13107011 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -75.9995010990 -1.46D-02 5.78D-03 4.12D-03 0.1 - d= 0,ls=0.0,diis 2 -76.0005993386 -1.10D-03 2.36D-03 8.40D-04 0.1 - d= 0,ls=0.0,diis 3 -76.0007715940 -1.72D-04 1.11D-03 1.47D-04 0.1 - d= 0,ls=0.0,diis 4 -76.0008048948 -3.33D-05 2.78D-04 4.54D-06 0.1 - d= 0,ls=0.0,diis 5 -76.0008064229 -1.53D-06 3.54D-05 1.04D-07 0.1 - d= 0,ls=0.0,diis 6 -76.0008064577 -3.49D-08 5.67D-06 2.78D-09 0.2 + d= 0,ls=0.0,diis 1 -75.9994249283 -1.45D-02 5.77D-03 4.09D-03 0.1 + d= 0,ls=0.0,diis 2 -76.0005158627 -1.09D-03 2.35D-03 8.33D-04 0.1 + d= 0,ls=0.0,diis 3 -76.0006865125 -1.71D-04 1.11D-03 1.45D-04 0.1 + d= 0,ls=0.0,diis 4 -76.0007195413 -3.30D-05 2.78D-04 4.52D-06 0.2 + d= 0,ls=0.0,diis 5 -76.0007210634 -1.52D-06 3.53D-05 1.03D-07 0.2 + d= 0,ls=0.0,diis 6 -76.0007210979 -3.45D-08 5.66D-06 2.76D-09 0.2 - Total DFT energy = -76.000806457723 - One electron energy = -123.127601687400 - Coulomb energy = 46.859827986281 - Exchange-Corr. energy = -8.958771127849 + Total DFT energy = -76.000721097914 + One electron energy = -123.129745765648 + Coulomb energy = 46.859607805545 + Exchange-Corr. energy = -8.958765102801 Nuclear repulsion energy = 9.162801653904 Numeric. integr. density = 0.000000000000 @@ -363,120 +364,120 @@ task dft property ----------------------- gas phase energy = -75.9849472013 - sol phase energy = -76.0008064577 - (electrostatic) solvation energy = 0.0158592564 ( 9.95 kcal/mol) + sol phase energy = -76.0007210979 + (electrostatic) solvation energy = 0.0157738966 ( 9.90 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.055075D+01 + Vector 1 Occ=2.000000D+00 E=-2.055101D+01 MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.995763 2 O s - Vector 2 Occ=2.000000D+00 E=-1.341239D+00 + Vector 2 Occ=2.000000D+00 E=-1.341516D+00 MO Center= -4.3D-01, -1.5D+00, 2.6D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.493102 2 O s 4 0.471249 2 O s - 3 -0.214697 2 O s + 8 0.493050 2 O s 4 0.471245 2 O s + 3 -0.214691 2 O s - Vector 3 Occ=2.000000D+00 E=-7.205544D-01 + Vector 3 Occ=2.000000D+00 E=-7.208590D-01 MO Center= -4.2D-01, -1.5D+00, 2.6D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.361252 2 O pz 5 -0.324343 2 O px - 1 -0.255805 1 H s 12 0.254069 3 H s - 11 0.202548 2 O pz 9 -0.181613 2 O px - 6 0.151924 2 O py + 7 0.361176 2 O pz 5 -0.324365 2 O px + 1 -0.255804 1 H s 12 0.254128 3 H s + 11 0.202450 2 O pz 9 -0.181681 2 O px + 6 0.151904 2 O py - Vector 4 Occ=2.000000D+00 E=-5.505305D-01 + Vector 4 Occ=2.000000D+00 E=-5.507668D-01 MO Center= -5.9D-01, -1.7D+00, 2.6D+00, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.444055 2 O py 10 0.344121 2 O py - 5 0.333779 2 O px 9 0.258339 2 O px - 8 -0.255080 2 O s + 6 0.444000 2 O py 10 0.344066 2 O py + 5 0.333805 2 O px 9 0.258370 2 O px + 8 -0.255160 2 O s - Vector 5 Occ=2.000000D+00 E=-4.996588D-01 + Vector 5 Occ=2.000000D+00 E=-4.998683D-01 MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.428515 2 O pz 11 0.349681 2 O pz - 6 -0.344978 2 O py 5 0.315663 2 O px - 10 -0.281832 2 O py 9 0.257931 2 O px + 7 0.428616 2 O pz 11 0.349636 2 O pz + 6 -0.344998 2 O py 5 0.315622 2 O px + 10 -0.281815 2 O py 9 0.257884 2 O px - Vector 6 Occ=0.000000D+00 E= 2.283323D-01 + Vector 6 Occ=0.000000D+00 E= 2.279864D-01 MO Center= -1.5D-01, -1.1D+00, 2.7D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.189221 2 O s 13 -1.002069 3 H s - 2 -0.989893 1 H s 10 0.341259 2 O py - 9 0.253050 2 O px 6 0.152674 2 O py + 8 1.189198 2 O s 13 -1.003868 3 H s + 2 -0.988057 1 H s 10 0.341555 2 O py + 9 0.252391 2 O px 6 0.152935 2 O py - Vector 7 Occ=0.000000D+00 E= 3.274051D-01 + Vector 7 Occ=0.000000D+00 E= 3.271292D-01 MO Center= -1.2D-01, -1.1D+00, 2.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.373297 1 H s 13 -1.350847 3 H s - 11 0.594240 2 O pz 9 -0.532449 2 O px - 10 0.250487 2 O py 7 0.235449 2 O pz - 5 -0.210469 2 O px + 2 1.374557 1 H s 13 -1.349508 3 H s + 11 0.594114 2 O pz 9 -0.532705 2 O px + 10 0.250050 2 O py 7 0.235401 2 O pz + 5 -0.210685 2 O px - Vector 8 Occ=0.000000D+00 E= 1.122678D+00 + Vector 8 Occ=0.000000D+00 E= 1.122348D+00 MO Center= -5.1D-01, -1.5D+00, 2.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.093587 3 H s 1 -0.913117 1 H s - 11 -0.604497 2 O pz 9 0.539598 2 O px - 13 -0.461161 3 H s 2 0.349602 1 H s - 10 -0.264200 2 O py + 12 1.096462 3 H s 1 -0.909583 1 H s + 11 -0.603439 2 O pz 9 0.539580 2 O px + 13 -0.462695 3 H s 2 0.347950 1 H s + 10 -0.265374 2 O py - Vector 9 Occ=0.000000D+00 E= 1.150770D+00 + Vector 9 Occ=0.000000D+00 E= 1.150442D+00 MO Center= -1.2D-01, -1.2D+00, 2.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.090101 1 H s 12 0.898857 3 H s - 2 -0.526772 1 H s 13 -0.480006 3 H s - 4 -0.278401 2 O s 9 -0.248892 2 O px - 10 -0.207321 2 O py 6 -0.195309 2 O py + 1 1.093106 1 H s 12 0.895367 3 H s + 2 -0.527719 1 H s 13 -0.478542 3 H s + 4 -0.278542 2 O s 9 -0.250528 2 O px + 10 -0.207691 2 O py 6 -0.194003 2 O py - Vector 10 Occ=0.000000D+00 E= 1.161560D+00 + Vector 10 Occ=0.000000D+00 E= 1.161399D+00 MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.699082 2 O pz 7 0.651451 2 O pz - 10 0.564090 2 O py 6 -0.527368 2 O py - 9 -0.510767 2 O px 5 0.480873 2 O px + 11 -0.699669 2 O pz 7 0.651125 2 O pz + 10 0.563601 2 O py 6 -0.527726 2 O py + 9 -0.510562 2 O px 5 0.480839 2 O px - Vector 11 Occ=0.000000D+00 E= 1.188891D+00 + Vector 11 Occ=0.000000D+00 E= 1.188667D+00 MO Center= -6.9D-01, -1.9D+00, 2.5D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.882529 2 O py 6 -0.738695 2 O py - 9 0.659642 2 O px 5 -0.562828 2 O px - 4 0.262693 2 O s 11 0.228355 2 O pz - 7 -0.183499 2 O pz 2 -0.150261 1 H s + 10 0.882487 2 O py 6 -0.738782 2 O py + 9 0.659524 2 O px 5 -0.563024 2 O px + 4 0.262332 2 O s 11 0.228374 2 O pz + 7 -0.183388 2 O pz 2 -0.150981 1 H s - Vector 12 Occ=0.000000D+00 E= 1.388420D+00 + Vector 12 Occ=0.000000D+00 E= 1.388164D+00 MO Center= -5.0D-01, -1.6D+00, 2.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.140718 2 O pz 9 -1.013025 2 O px - 2 0.927297 1 H s 13 -0.913156 3 H s - 7 -0.739459 2 O pz 5 0.659673 2 O px - 10 0.487703 2 O py 6 -0.313143 2 O py + 11 1.140945 2 O pz 9 -1.012772 2 O px + 2 0.927250 1 H s 13 -0.913258 3 H s + 7 -0.739580 2 O pz 5 0.659519 2 O px + 10 0.487876 2 O py 6 -0.313161 2 O py - Vector 13 Occ=0.000000D+00 E= 1.675048D+00 + Vector 13 Occ=0.000000D+00 E= 1.674809D+00 MO Center= -3.5D-01, -1.4D+00, 2.7D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.719737 2 O s 4 -1.701326 2 O s - 2 -0.663502 1 H s 13 -0.648245 3 H s - 10 0.559160 2 O py 9 0.425354 2 O px - 12 -0.331627 3 H s 1 -0.327431 1 H s - 6 -0.157050 2 O py + 8 2.719741 2 O s 4 -1.701343 2 O s + 2 -0.663654 1 H s 13 -0.648033 3 H s + 10 0.558932 2 O py 9 0.425501 2 O px + 12 -0.331639 3 H s 1 -0.327447 1 H s + 6 -0.156899 2 O py center of mass @@ -496,16 +497,16 @@ task dft property - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.627108 4.704332 4.704332 -8.781557 - 1 0 1 0 0.833944 15.159669 15.159669 -29.485395 - 1 0 0 1 0.210153 -24.675845 -24.675845 49.561844 + 1 1 0 0 0.627351 4.704454 4.704454 -8.781557 + 1 0 1 0 0.833443 15.159419 15.159419 -29.485395 + 1 0 0 1 0.209678 -24.676083 -24.676083 49.561844 - 2 2 0 0 -5.147179 -7.624769 -7.624769 10.102359 - 2 1 1 0 -2.796551 -14.257494 -14.257494 25.718437 - 2 1 0 1 1.765083 23.595061 23.595061 -45.425038 - 2 0 2 0 -9.630631 -48.974948 -48.974948 88.319266 - 2 0 1 1 4.212076 74.552912 74.552912 -144.893749 - 2 0 0 2 -1.882318 -124.961018 -124.961018 248.039717 + 2 2 0 0 -5.147596 -7.624977 -7.624977 10.102359 + 2 1 1 0 -2.796641 -14.257539 -14.257539 25.718437 + 2 1 0 1 1.766913 23.595976 23.595976 -45.425038 + 2 0 2 0 -9.627991 -48.973628 -48.973628 88.319266 + 2 0 1 1 4.210508 74.552128 74.552128 -144.893749 + 2 0 0 2 -1.887185 -124.963451 -124.963451 248.039717 -------------- @@ -517,9 +518,9 @@ task dft property Atom X Y Z Electric field (a.u.) X Y Z Field ------------------------------------------------------------------------------------------------ - 1 H 0.54802 -2.79302 4.03079 0.086231 0.012023 -0.053764 0.102327 - 2 O -0.99400 -3.10293 4.91707 -0.131760 -0.172659 -0.042217 0.221256 - 3 H -1.37761 -1.86894 6.19452 -0.025023 0.061297 0.068108 0.094985 + 1 H 0.54802 -2.79302 4.03079 0.086192 0.011949 -0.053868 0.102341 + 2 O -0.99400 -3.10293 4.91707 -0.131730 -0.172801 -0.042274 0.221360 + 3 H -1.37761 -1.86894 6.19452 -0.024806 0.061308 0.068241 0.095030 Task times cpu: 0.2s wall: 0.4s Summary of allocated global arrays @@ -532,10 +533,10 @@ task dft property ------------------------------ create destroy get put acc scatter gather read&inc -calls: 195 195 1065 270 572 0 0 0 -number of processes/call 1.92e+00 1.29e+00 1.66e+00 0.00e+00 0.00e+00 -bytes total: 5.26e+05 1.63e+05 2.68e+05 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 1.30e+05 1.62e+04 8.38e+04 0.00e+00 0.00e+00 0.00e+00 +calls: 215 215 1091 259 598 0 0 0 +number of processes/call 1.90e+00 1.31e+00 1.63e+00 0.00e+00 0.00e+00 +bytes total: 5.28e+05 1.63e+05 2.70e+05 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.31e+05 1.61e+04 8.44e+04 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 39368 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -545,10 +546,10 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 22 25 + maximum number of blocks 26 25 current total bytes 0 0 - maximum total bytes 3209568 22510096 - maximum total K-bytes 3210 22511 + maximum total bytes 3213664 22510096 + maximum total K-bytes 3214 22511 maximum total M-bytes 4 23 @@ -574,19 +575,19 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, - R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang Total times cpu: 0.2s wall: 1.5s diff --git a/QA/tests/cosmo_h3co/cosmo_h3co.out b/QA/tests/cosmo_h3co/cosmo_h3co.out index 798811a735..0ce0618c1e 100644 --- a/QA/tests/cosmo_h3co/cosmo_h3co.out +++ b/QA/tests/cosmo_h3co/cosmo_h3co.out @@ -69,17 +69,17 @@ task scf optimize --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Aug 23 12:15:26 2012 + program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem + date = Tue Mar 19 13:49:30 2013 - compiled = Thu_Aug_23_09:22:11_2012 - source = /home/d3y133/nwchem-dev/nwchem-trunk - nwchem branch = Development - nwchem revision = 22762:22768M - ga revision = 10078M + compiled = Tue_Mar_19_13:27:07_2013 + source = /home/d3y133/nwchem-releases/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23849 + ga revision = 10277 input = cosmo_h3co.nw prefix = h3co_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.db + data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.db status = startup nproc = 4 time left = -1s @@ -100,8 +100,8 @@ task scf optimize Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir @@ -227,7 +227,7 @@ task scf optimize library name resolved from: environment - library file name is: + library file name is: @@ -408,7 +408,7 @@ task scf optimize -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -430,15 +430,15 @@ task scf optimize number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 301 ) 301 - 3 ( 15, 201 ) 201 - 4 ( 14, 195 ) 195 - 5 ( 14, 195 ) 195 - number of -cosmo- surface points = 96 - molecular surface = 66.255 angstrom**2 - molecular volume = 37.447 angstrom**3 - G(cav/disp) = 1.191 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 246 ) 246 + 3 ( 15, 181 ) 181 + 4 ( 11, 175 ) 175 + 5 ( 11, 175 ) 175 + number of -cosmo- surface points = 86 + molecular surface = 57.388 angstrom**2 + molecular volume = 32.239 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -455,7 +455,7 @@ task scf optimize charge = -1.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -529,9 +529,9 @@ task scf optimize #quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -549,27 +549,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5087437297 1.41D-01 5.94D-02 0.2 - 2 -114.5125352815 2.86D-02 1.45D-02 0.3 - 3 -114.5126851090 5.45D-03 2.75D-03 0.4 - 4 -114.5126902892 1.01D-03 4.86D-04 0.4 - 5 -114.5126904665 1.86D-04 9.00D-05 0.5 - 6 -114.5126904818 3.41D-05 1.70D-05 0.5 + 1 -114.5074362438 1.39D-01 5.92D-02 0.2 + 2 -114.5110602377 2.80D-02 1.42D-02 0.3 + 3 -114.5112012277 5.27D-03 2.65D-03 0.3 + 4 -114.5112059936 9.63D-04 4.64D-04 0.4 + 5 -114.5112061503 1.75D-04 8.51D-05 0.5 + 6 -114.5112061713 3.19D-05 1.59D-05 0.5 COSMO solvation results ----------------------- gas phase energy = -114.3810797792 - sol phase energy = -114.5126904818 - (electrostatic) solvation energy = 0.1316107026 ( 82.59 kcal/mol) + sol phase energy = -114.5112061713 + (electrostatic) solvation energy = 0.1301263921 ( 81.66 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.512690481825 - One-electron energy = -235.086459007545 - Two-electron energy = 81.773997907558 + Total SCF energy = -114.511206171258 + One-electron energy = -235.003931921599 + Two-electron energy = 81.758047212344 Nuclear repulsion energy = 34.505872551266 Time for solution = 0.4s @@ -594,184 +594,185 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.3864 - 2 -11.2104 - 3 -1.1838 - 4 -0.8247 - 5 -0.5427 - 6 -0.5427 - 7 -0.4670 - 8 -0.3058 - 9 -0.3058 - 10 0.2846 - 11 0.3688 - 12 0.3688 - 13 0.4192 - 14 0.8167 - 15 0.8167 - 16 0.9129 - 17 1.1328 - 18 1.1660 - 19 1.1660 + 1 -20.3833 + 2 -11.2084 + 3 -1.1803 + 4 -0.8224 + 5 -0.5399 + 6 -0.5399 + 7 -0.4644 + 8 -0.3027 + 9 -0.3027 + 10 0.2861 + 11 0.3705 + 12 0.3705 + 13 0.4217 + 14 0.8198 + 15 0.8198 + 16 0.9158 + 17 1.1350 + 18 1.1681 + 19 1.1681 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000D+00 E=-1.121042D+01 Symmetry=a1 - MO Center= 6.4D-21, 0.0D+00, -5.6D-01, r^2= 2.7D-02 + Vector 2 Occ=2.000000D+00 E=-1.120839D+01 Symmetry=a1 + MO Center= -1.3D-20, -1.0D-20, -5.6D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.995802 2 C s + 16 0.995805 2 C s - Vector 3 Occ=2.000000D+00 E=-1.183824D+00 Symmetry=a1 - MO Center= 6.5D-18, 1.8D-18, 4.5D-01, r^2= 6.5D-01 + Vector 3 Occ=2.000000D+00 E=-1.180348D+00 Symmetry=a1 + MO Center= 8.1D-19, 3.3D-19, 4.5D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.439431 1 O s 2 0.420035 1 O s - 1 -0.195375 1 O s 17 0.189166 2 C s + 6 0.439299 1 O s 2 0.420168 1 O s + 1 -0.195360 1 O s 17 0.189677 2 C s - Vector 4 Occ=2.000000D+00 E=-8.246789D-01 Symmetry=a1 - MO Center= -2.0D-17, -6.9D-18, -6.0D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-8.223904D-01 Symmetry=a1 + MO Center= 7.8D-18, -3.5D-18, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.310063 1 O s 17 -0.307282 2 C s - 21 -0.308619 2 C s 2 0.195688 1 O s - 20 0.163826 2 C pz 16 0.158918 2 C s + 6 0.308426 1 O s 17 -0.307275 2 C s + 21 -0.306310 2 C s 2 0.195735 1 O s + 20 0.164307 2 C pz 16 0.158752 2 C s - Vector 5 Occ=2.000000D+00 E=-5.427202D-01 Symmetry=e - MO Center= 8.7D-02, -1.7D-01, -4.8D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-5.398859D-01 Symmetry=e + MO Center= -1.9D-01, -1.8D-02, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.391171 2 C py 4 0.234256 1 O py - 35 -0.232770 5 H s 36 -0.214196 5 H s - 23 0.189531 2 C py 8 0.158144 1 O py + 18 0.358761 2 C px 33 -0.230978 4 H s + 3 0.213652 1 O px 34 -0.214546 4 H s + 22 0.171885 2 C px 19 -0.168829 2 C py + 35 0.151485 5 H s - Vector 6 Occ=2.000000D+00 E=-5.427202D-01 Symmetry=e - MO Center= -8.7D-02, 1.7D-01, -4.8D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-5.398859D-01 Symmetry=e + MO Center= 1.9D-01, 1.8D-02, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.391171 2 C px 3 0.234256 1 O px - 33 -0.213612 4 H s 34 -0.196566 4 H s - 22 0.189531 2 C px 31 0.189558 3 H s - 32 0.174432 3 H s 7 0.158144 1 O px + 19 0.358761 2 C py 31 0.220815 3 H s + 4 0.213652 1 O py 32 0.205106 3 H s + 35 -0.179251 5 H s 23 0.171885 2 C py + 18 0.168829 2 C px 36 -0.166498 5 H s - Vector 7 Occ=2.000000D+00 E=-4.669553D-01 Symmetry=a1 - MO Center= -2.6D-17, 3.1D-17, 4.7D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-4.643557D-01 Symmetry=a1 + MO Center= -1.4D-17, 1.7D-18, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.468410 1 O pz 20 -0.363359 2 C pz - 6 0.346090 1 O s 9 0.342817 1 O pz + 5 0.468225 1 O pz 20 -0.363180 2 C pz + 6 0.347069 1 O s 9 0.343054 1 O pz - Vector 8 Occ=2.000000D+00 E=-3.057524D-01 Symmetry=e - MO Center= 4.6D-02, 7.7D-02, 4.0D-01, r^2= 1.4D+00 + Vector 8 Occ=2.000000D+00 E=-3.026993D-01 Symmetry=e + MO Center= 5.0D-02, -7.4D-02, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.432988 1 O px 7 0.405660 1 O px - 4 0.337465 1 O py 8 0.316166 1 O py - 32 -0.279011 3 H s 31 -0.169457 3 H s - 34 0.169464 4 H s + 4 0.547179 1 O py 8 0.512233 1 O py + 36 0.278019 5 H s 32 -0.179870 3 H s + 35 0.167626 5 H s - Vector 9 Occ=2.000000D+00 E=-3.057524D-01 Symmetry=e - MO Center= -4.6D-02, -7.7D-02, 4.0D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-3.026993D-01 Symmetry=e + MO Center= -5.0D-02, 7.4D-02, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.432988 1 O py 8 0.405660 1 O py - 3 -0.337465 1 O px 7 -0.316166 1 O px - 36 0.258927 5 H s 34 -0.224335 4 H s - 35 0.157259 5 H s + 3 0.547179 1 O px 7 0.512233 1 O px + 34 0.264363 4 H s 32 -0.217181 3 H s + 33 0.159392 4 H s - Vector 10 Occ=0.000000D+00 E= 2.846356D-01 Symmetry=a1 - MO Center= 1.7D-16, -2.2D-16, -1.0D+00, r^2= 3.6D+00 + Vector 10 Occ=0.000000D+00 E= 2.861060D-01 Symmetry=a1 + MO Center= -2.8D-17, 1.1D-16, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.455333 2 C s 32 -1.242337 3 H s - 34 -1.242337 4 H s 36 -1.242337 5 H s - 24 -0.818398 2 C pz 20 -0.175644 2 C pz + 21 2.468464 2 C s 32 -1.243816 3 H s + 34 -1.243816 4 H s 36 -1.243816 5 H s + 24 -0.809155 2 C pz 20 -0.176066 2 C pz - Vector 11 Occ=0.000000D+00 E= 3.687570D-01 Symmetry=e - MO Center= 2.5D-01, -4.0D-01, -9.6D-01, r^2= 3.0D+00 + Vector 11 Occ=0.000000D+00 E= 3.704676D-01 Symmetry=e + MO Center= -2.5D-01, -4.0D-01, -9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.882833 5 H s 23 1.504888 2 C py - 32 -1.190513 3 H s 34 -0.692320 4 H s - 19 0.367740 2 C py 8 -0.325065 1 O py - 22 -0.166522 2 C px + 36 1.748689 5 H s 34 -1.528635 4 H s + 23 1.186813 2 C py 22 -0.939526 2 C px + 19 0.290545 2 C py 8 -0.256630 1 O py + 18 -0.230006 2 C px 32 -0.220053 3 H s + 7 0.203158 1 O px - Vector 12 Occ=0.000000D+00 E= 3.687570D-01 Symmetry=e - MO Center= -2.5D-01, 4.0D-01, -9.6D-01, r^2= 3.0D+00 + Vector 12 Occ=0.000000D+00 E= 3.704676D-01 Symmetry=e + MO Center= 2.5D-01, 4.0D-01, -9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.774397 4 H s 22 1.504888 2 C px - 32 -1.486765 3 H s 18 0.367740 2 C px - 7 -0.325065 1 O px 36 -0.287632 5 H s - 23 0.166522 2 C py + 32 1.892164 3 H s 22 -1.186813 2 C px + 34 -1.136654 4 H s 23 -0.939526 2 C py + 36 -0.755510 5 H s 18 -0.290545 2 C px + 7 0.256630 1 O px 19 -0.230006 2 C py + 8 0.203158 1 O py - Vector 13 Occ=0.000000D+00 E= 4.191559D-01 Symmetry=a1 - MO Center= -1.8D-16, -6.4D-17, -6.5D-01, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 4.217450D-01 Symmetry=a1 + MO Center= 3.8D-17, -2.8D-17, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.790426 1 O s 24 -1.724520 2 C pz - 21 -1.656167 2 C s 9 -0.984591 1 O pz - 5 -0.201951 1 O pz + 6 1.792937 1 O s 24 -1.730011 2 C pz + 21 -1.639700 2 C s 9 -0.985629 1 O pz + 5 -0.201166 1 O pz - Vector 14 Occ=0.000000D+00 E= 8.166533D-01 Symmetry=e - MO Center= 4.8D-04, 2.1D-01, -5.4D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 8.197834D-01 Symmetry=e + MO Center= -2.1D-01, 8.4D-03, -5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.569781 2 C py 19 -0.681118 2 C py - 22 -0.652303 2 C px 35 0.494661 5 H s - 36 0.358958 5 H s 33 -0.304221 4 H s - 18 0.283030 2 C px 8 -0.253270 1 O py - 34 -0.220763 4 H s 31 -0.190439 3 H s + 23 1.584277 2 C py 19 -0.685953 2 C py + 22 0.620087 2 C px 31 -0.457765 3 H s + 35 0.402284 5 H s 32 -0.332591 3 H s + 36 0.292281 5 H s 18 -0.268482 2 C px + 8 -0.256758 1 O py 26 -0.160614 2 C dxy - Vector 15 Occ=0.000000D+00 E= 8.166533D-01 Symmetry=e - MO Center= -4.8D-04, -2.1D-01, -5.4D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 8.197834D-01 Symmetry=e + MO Center= 2.1D-01, -8.4D-03, -5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.569781 2 C px 18 -0.681118 2 C px - 23 0.652303 2 C py 31 -0.461235 3 H s - 33 0.395543 4 H s 32 -0.334702 3 H s - 34 0.287032 4 H s 19 -0.283030 2 C py - 7 -0.253270 1 O px 26 -0.161695 2 C dxy + 22 1.584277 2 C px 18 -0.685953 2 C px + 23 -0.620087 2 C py 33 0.496549 4 H s + 34 0.360770 4 H s 35 -0.296323 5 H s + 19 0.268482 2 C py 7 -0.256758 1 O px + 36 -0.215294 5 H s 31 -0.200227 3 H s - Vector 16 Occ=0.000000D+00 E= 9.129366D-01 Symmetry=a1 - MO Center= -4.1D-18, 8.7D-18, -1.2D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 9.157843D-01 Symmetry=a1 + MO Center= -8.2D-18, -7.8D-18, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.018349 2 C pz 24 -0.976169 2 C pz - 6 0.534449 1 O s 17 0.472815 2 C s - 5 0.317645 1 O pz 2 -0.241107 1 O s - 9 0.219194 1 O pz 21 -0.173986 2 C s + 20 1.018598 2 C pz 24 -0.980365 2 C pz + 6 0.540338 1 O s 17 0.469324 2 C s + 5 0.316663 1 O pz 2 -0.244311 1 O s + 9 0.219616 1 O pz 21 -0.162622 2 C s - Vector 17 Occ=0.000000D+00 E= 1.132840D+00 Symmetry=a1 - MO Center= -1.4D-16, -1.4D-16, 5.0D-01, r^2= 2.5D+00 + Vector 17 Occ=0.000000D+00 E= 1.135039D+00 Symmetry=a1 + MO Center= -6.6D-17, -2.2D-16, 5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.571582 1 O s 21 1.547308 2 C s - 2 -0.906400 1 O s 24 -0.572322 2 C pz - 9 0.516675 1 O pz 17 -0.496097 2 C s - 5 -0.462795 1 O pz 15 -0.402441 1 O dzz - 31 -0.357241 3 H s 33 -0.357241 4 H s + 6 1.565304 1 O s 21 1.543954 2 C s + 2 -0.904390 1 O s 24 -0.565399 2 C pz + 9 0.519724 1 O pz 17 -0.495294 2 C s + 5 -0.465624 1 O pz 15 -0.402618 1 O dzz + 31 -0.356600 3 H s 33 -0.356600 4 H s - Vector 18 Occ=0.000000D+00 E= 1.166003D+00 Symmetry=e - MO Center= 3.1D-01, -9.2D-02, -8.1D-01, r^2= 1.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.168114D+00 Symmetry=e + MO Center= 3.1D-01, -7.7D-02, -8.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.310350 5 H s 32 -1.291490 3 H s - 23 1.185527 2 C py 19 -0.843919 2 C py - 35 -0.691858 5 H s 31 0.681900 3 H s - 22 0.301761 2 C px 29 -0.239313 2 C dyz - 26 0.223937 2 C dxy 18 -0.214809 2 C px + 32 1.307782 3 H s 36 -1.292612 5 H s + 23 -1.178561 2 C py 19 0.839679 2 C py + 31 -0.690783 3 H s 35 0.682771 5 H s + 22 -0.328592 2 C px 29 0.237234 2 C dyz + 18 0.234109 2 C px 26 -0.226706 2 C dxy - Vector 19 Occ=0.000000D+00 E= 1.166003D+00 Symmetry=e - MO Center= -3.1D-01, 9.2D-02, -8.1D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.168114D+00 Symmetry=e + MO Center= -3.1D-01, 7.7D-02, -8.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.502173 4 H s 22 1.185527 2 C px - 18 -0.843919 2 C px 33 -0.793139 4 H s - 32 -0.767420 3 H s 36 -0.734753 5 H s - 31 0.405194 3 H s 35 0.387946 5 H s - 23 -0.301761 2 C py 27 -0.239313 2 C dxz + 34 1.501338 4 H s 22 1.178561 2 C px + 18 -0.839679 2 C px 33 -0.793022 4 H s + 36 -0.763807 5 H s 32 -0.737532 3 H s + 35 0.403450 5 H s 31 0.389572 3 H s + 23 -0.328592 2 C py 27 -0.237234 2 C dxz center of mass @@ -790,10 +791,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 9.04 2.00 0.85 2.85 1.06 2.28 0.01 - 2 C 6 6.07 2.00 0.64 1.95 0.54 0.83 0.12 - 3 H 1 0.96 0.55 0.42 - 4 H 1 0.96 0.55 0.42 - 5 H 1 0.96 0.55 0.42 + 2 C 6 6.06 2.00 0.64 1.95 0.54 0.82 0.12 + 3 H 1 0.97 0.55 0.42 + 4 H 1 0.97 0.55 0.42 + 5 H 1 0.97 0.55 0.42 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -804,14 +805,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.444815 0.000000 0.000000 + 1 0 0 1 -1.437494 0.000000 0.000000 - 2 2 0 0 -11.363940 0.000000 5.475494 + 2 2 0 0 -11.376051 0.000000 5.475494 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.363940 0.000000 5.475494 + 2 0 2 0 -11.376051 0.000000 5.475494 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.206113 0.000000 35.326586 + 2 0 0 2 -14.244211 0.000000 35.326586 Parallel integral file used 4 records with 0 large values @@ -830,23 +831,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.499342 0.000000 0.000000 -0.000392 - 2 c 0.000000 0.000000 -1.058235 0.000000 0.000000 -0.020773 - 3 h 1.350987 1.350987 -1.881773 -0.002261 -0.002261 0.007055 - 4 h -1.845482 0.494495 -1.881773 0.003089 -0.000828 0.007055 - 5 h 0.494495 -1.845482 -1.881773 -0.000828 0.003089 0.007055 + 1 o 0.000000 0.000000 1.499342 0.000000 0.000000 0.001233 + 2 c 0.000000 0.000000 -1.058235 0.000000 0.000000 -0.022558 + 3 h 1.350987 1.350987 -1.881773 -0.002395 -0.002395 0.007108 + 4 h -1.845482 0.494495 -1.881773 0.003272 -0.000877 0.007108 + 5 h 0.494495 -1.845482 -1.881773 -0.000877 0.003272 0.007108 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.18 | + | WALL | 0.03 | 0.19 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -114.51269048 0.0D+00 0.00573 0.00377 0.00000 0.00000 2.4 +@ 0 -114.51120617 0.0D+00 0.00592 0.00387 0.00000 0.00000 2.4 @@ -858,16 +859,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.35341 -0.00039 - 2 Stretch 2 3 1.10096 -0.00573 - 3 Stretch 2 4 1.10096 -0.00573 - 4 Stretch 2 5 1.10096 -0.00573 - 5 Bend 1 2 3 113.31798 -0.00252 - 6 Bend 1 2 4 113.31798 -0.00252 - 7 Bend 1 2 5 113.31798 -0.00252 - 8 Bend 3 2 4 105.36538 0.00285 - 9 Bend 3 2 5 105.36538 0.00285 - 10 Bend 4 2 5 105.36538 0.00285 + 1 Stretch 1 2 1.35341 0.00123 + 2 Stretch 2 3 1.10096 -0.00592 + 3 Stretch 2 4 1.10096 -0.00592 + 4 Stretch 2 5 1.10096 -0.00592 + 5 Bend 1 2 3 113.31798 -0.00251 + 6 Bend 1 2 4 113.31798 -0.00251 + 7 Bend 1 2 5 113.31798 -0.00251 + 8 Bend 3 2 4 105.36538 0.00283 + 9 Bend 3 2 5 105.36538 0.00283 + 10 Bend 4 2 5 105.36538 0.00283 --------------- @@ -880,7 +881,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -893,24 +894,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.53276267 1.720 - 2 0.00000000 0.00000000 -1.02575273 2.000 - 3 1.34689948 1.34689948 -1.90374132 1.300 - 4 -1.83989891 0.49299943 -1.90374132 1.300 - 5 0.49299943 -1.83989891 -1.90374132 1.300 + 1 0.00000000 0.00000000 1.52965431 1.720 + 2 0.00000000 0.00000000 -1.02497208 2.000 + 3 1.34734569 1.34734569 -1.90296541 1.300 + 4 -1.84050843 0.49316275 -1.90296541 1.300 + 5 0.49316275 -1.84050843 -1.90296541 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 298 ) 298 - 3 ( 15, 203 ) 203 - 4 ( 15, 200 ) 200 - 5 ( 15, 200 ) 200 - number of -cosmo- surface points = 98 - molecular surface = 66.417 angstrom**2 - molecular volume = 37.462 angstrom**3 - G(cav/disp) = 1.192 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 244 ) 244 + 3 ( 15, 181 ) 181 + 4 ( 11, 177 ) 177 + 5 ( 11, 177 ) 177 + number of -cosmo- surface points = 86 + molecular surface = 57.364 angstrom**2 + molecular volume = 32.192 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -926,8 +927,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -989,9 +990,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -1000,35 +1001,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3769636064 1.86D-01 7.29D-02 0.8 - 2 -114.3824897250 8.96D-03 3.00D-03 0.8 - 3 -114.3824991557 2.44D-05 7.83D-06 0.9 + 1 -114.3772670488 1.83D-01 7.06D-02 0.8 + 2 -114.3825983866 8.66D-03 2.85D-03 0.8 + 3 -114.3826070172 2.22D-05 7.34D-06 0.9 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5093939819 1.40D-01 5.58D-02 0.9 - 2 -114.5131488545 2.89D-02 1.43D-02 1.0 - 3 -114.5133034427 5.64D-03 2.79D-03 1.0 - 4 -114.5133090871 1.07D-03 5.06D-04 1.1 - 5 -114.5133092864 2.02D-04 9.64D-05 1.1 - 6 -114.5133093046 3.79D-05 1.86D-05 1.2 + 1 -114.5081276631 1.37D-01 5.57D-02 0.9 + 2 -114.5117110375 2.81D-02 1.39D-02 1.0 + 3 -114.5118552489 5.40D-03 2.66D-03 1.0 + 4 -114.5118603318 1.01D-03 4.74D-04 1.1 + 5 -114.5118605024 1.87D-04 8.87D-05 1.1 + 6 -114.5118605025 3.46D-05 1.69D-05 1.2 COSMO solvation results ----------------------- - gas phase energy = -114.3824991557 - sol phase energy = -114.5133093046 - (electrostatic) solvation energy = 0.1308101490 ( 82.08 kcal/mol) + gas phase energy = -114.3826070172 + sol phase energy = -114.5118605025 + (electrostatic) solvation energy = 0.1292534853 ( 81.11 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.513309304644 - One-electron energy = -234.757473159583 - Two-electron energy = 81.595804513615 - Nuclear repulsion energy = 34.360455552319 + Total SCF energy = -114.511860502471 + One-electron energy = -234.731525875491 + Two-electron energy = 81.607165216790 + Nuclear repulsion energy = 34.391170960326 Time for solution = 0.4s @@ -1052,197 +1053,193 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.3911 - 2 -11.2152 - 3 -1.1856 - 4 -0.8256 - 5 -0.5388 - 6 -0.5388 - 7 -0.4716 - 8 -0.3081 - 9 -0.3081 - 10 0.2824 - 11 0.3679 - 12 0.3679 - 13 0.4183 - 14 0.8184 - 15 0.8184 - 16 0.9100 - 17 1.1406 - 18 1.1550 - 19 1.1550 + 1 -20.3879 + 2 -11.2132 + 3 -1.1831 + 4 -0.8228 + 5 -0.5361 + 6 -0.5361 + 7 -0.4696 + 8 -0.3049 + 9 -0.3049 + 10 0.2838 + 11 0.3697 + 12 0.3697 + 13 0.4215 + 14 0.8217 + 15 0.8217 + 16 0.9146 + 17 1.1428 + 18 1.1569 + 19 1.1569 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000D+00 E=-1.121523D+01 Symmetry=a1 - MO Center= -1.3D-21, 3.4D-21, -5.4D-01, r^2= 2.7D-02 + Vector 2 Occ=2.000000D+00 E=-1.121322D+01 Symmetry=a1 + MO Center= -8.0D-21, -3.4D-21, -5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.995821 2 C s + 16 0.995824 2 C s - Vector 3 Occ=2.000000D+00 E=-1.185590D+00 Symmetry=a1 - MO Center= -2.1D-18, -9.8D-19, 4.7D-01, r^2= 6.4D-01 + Vector 3 Occ=2.000000D+00 E=-1.183100D+00 Symmetry=a1 + MO Center= -1.6D-18, -2.2D-18, 4.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.440041 1 O s 2 0.422181 1 O s - 1 -0.196005 1 O s 17 0.187465 2 C s + 6 0.439184 1 O s 2 0.422201 1 O s + 1 -0.195934 1 O s 17 0.188308 2 C s - Vector 4 Occ=2.000000D+00 E=-8.256089D-01 Symmetry=a1 - MO Center= 6.9D-18, -3.5D-18, -6.0D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-8.228418D-01 Symmetry=a1 + MO Center= -1.7D-17, -1.0D-17, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.313114 2 C s 6 0.304877 1 O s - 17 -0.306306 2 C s 2 0.191710 1 O s - 20 0.165705 2 C pz 16 0.158808 2 C s + 21 -0.310743 2 C s 17 -0.306202 2 C s + 6 0.303757 1 O s 2 0.191728 1 O s + 20 0.166355 2 C pz 16 0.158556 2 C s - Vector 5 Occ=2.000000D+00 E=-5.387653D-01 Symmetry=e - MO Center= -1.6D-01, -9.6D-02, -4.6D-01, r^2= 1.5D+00 + Vector 5 Occ=2.000000D+00 E=-5.360849D-01 Symmetry=e + MO Center= -2.2D-02, -1.9D-01, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.311059 2 C px 19 -0.240897 2 C py - 33 -0.213103 4 H s 34 -0.199451 4 H s - 3 0.192638 1 O px 35 0.183963 5 H s - 36 0.172177 5 H s 22 0.153548 2 C px + 19 0.354252 2 C py 35 -0.227308 5 H s + 4 0.219141 1 O py 36 -0.214768 5 H s + 23 0.172863 2 C py 18 -0.171409 2 C px + 33 0.151279 4 H s - Vector 6 Occ=2.000000D+00 E=-5.387653D-01 Symmetry=e - MO Center= 1.6D-01, 9.6D-02, -4.6D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-5.360849D-01 Symmetry=e + MO Center= 2.2D-02, 1.9D-01, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.311059 2 C py 18 0.240897 2 C px - 31 0.229246 3 H s 32 0.214560 3 H s - 4 0.192638 1 O py 23 0.153548 2 C py + 18 0.354252 2 C px 3 0.219141 1 O px + 31 0.218578 3 H s 32 0.206519 3 H s + 33 -0.175132 4 H s 22 0.172863 2 C px + 19 0.171409 2 C py 34 -0.165470 4 H s - Vector 7 Occ=2.000000D+00 E=-4.716249D-01 Symmetry=a1 - MO Center= -1.3D-18, -4.3D-18, 4.9D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-4.695775D-01 Symmetry=a1 + MO Center= -2.2D-18, -6.9D-18, 4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.468178 1 O pz 20 -0.362134 2 C pz - 6 0.347452 1 O s 9 0.341166 1 O pz + 5 0.468310 1 O pz 20 -0.361927 2 C pz + 6 0.348282 1 O s 9 0.341534 1 O pz - Vector 8 Occ=2.000000D+00 E=-3.081025D-01 Symmetry=e - MO Center= -4.4D-02, -8.3D-02, 3.9D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-3.049077D-01 Symmetry=e + MO Center= 5.3D-02, -7.8D-02, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.439065 1 O py 8 0.409918 1 O py - 3 -0.324831 1 O px 7 -0.303268 1 O px - 36 0.267131 5 H s 34 -0.224670 4 H s - 35 0.161026 5 H s + 4 0.543965 1 O py 8 0.507599 1 O py + 36 0.284901 5 H s 32 -0.184323 3 H s + 35 0.170429 5 H s - Vector 9 Occ=2.000000D+00 E=-3.081025D-01 Symmetry=e - MO Center= 4.4D-02, 8.3D-02, 3.9D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-3.049077D-01 Symmetry=e + MO Center= -5.3D-02, 7.8D-02, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.439065 1 O px 7 0.409918 1 O px - 4 0.324831 1 O py 8 0.303268 1 O py - 32 -0.283942 3 H s 34 0.178743 4 H s - 31 -0.171159 3 H s + 3 0.543965 1 O px 7 0.507599 1 O px + 34 0.270907 4 H s 32 -0.222557 3 H s + 33 0.162057 4 H s - Vector 10 Occ=0.000000D+00 E= 2.823560D-01 Symmetry=a1 - MO Center= -1.4D-16, -1.1D-16, -1.1D+00, r^2= 3.5D+00 + Vector 10 Occ=0.000000D+00 E= 2.837910D-01 Symmetry=a1 + MO Center= 0.0D+00, -3.3D-16, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.435461 2 C s 32 -1.237820 3 H s - 34 -1.237820 4 H s 36 -1.237820 5 H s - 24 -0.846676 2 C pz 20 -0.175570 2 C pz + 21 2.444916 2 C s 32 -1.238426 3 H s + 34 -1.238426 4 H s 36 -1.238426 5 H s + 24 -0.838967 2 C pz 20 -0.176270 2 C pz - Vector 11 Occ=0.000000D+00 E= 3.678902D-01 Symmetry=e - MO Center= 2.4D-01, 3.9D-01, -9.6D-01, r^2= 3.0D+00 + Vector 11 Occ=0.000000D+00 E= 3.697065D-01 Symmetry=e + MO Center= -4.4D-01, 1.4D-01, -9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.855788 3 H s 22 -1.158901 2 C px - 34 -1.109365 4 H s 23 -0.923742 2 C py - 36 -0.746423 5 H s 18 -0.293767 2 C px - 7 0.259946 1 O px 19 -0.234157 2 C py - 8 0.207199 1 O py + 34 1.866913 4 H s 22 1.439061 2 C px + 32 -0.965997 3 H s 36 -0.900916 5 H s + 18 0.365523 2 C px 23 -0.354719 2 C py + 7 -0.324207 1 O px - Vector 12 Occ=0.000000D+00 E= 3.678902D-01 Symmetry=e - MO Center= -2.4D-01, -3.9D-01, -9.6D-01, r^2= 3.0D+00 + Vector 12 Occ=0.000000D+00 E= 3.697065D-01 Symmetry=e + MO Center= 4.4D-01, -1.4D-01, -9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.711932 5 H s 34 -1.502387 4 H s - 23 1.158901 2 C py 22 -0.923742 2 C px - 19 0.293767 2 C py 8 -0.259946 1 O py - 18 -0.234157 2 C px 32 -0.209544 3 H s - 7 0.207199 1 O px + 36 -1.635581 5 H s 32 1.598007 3 H s + 23 -1.439061 2 C py 19 -0.365523 2 C py + 22 -0.354719 2 C px 8 0.324207 1 O py - Vector 13 Occ=0.000000D+00 E= 4.183299D-01 Symmetry=a1 - MO Center= -6.6D-18, -7.8D-18, -5.9D-01, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 4.214668D-01 Symmetry=a1 + MO Center= -7.6D-17, 1.9D-16, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.792506 1 O s 24 -1.746319 2 C pz - 21 -1.586056 2 C s 9 -0.986929 1 O pz - 5 -0.202958 1 O pz + 6 1.802711 1 O s 24 -1.754528 2 C pz + 21 -1.580905 2 C s 9 -0.988482 1 O pz + 5 -0.200878 1 O pz - Vector 14 Occ=0.000000D+00 E= 8.183666D-01 Symmetry=e - MO Center= 4.0D-02, -1.9D-01, -5.2D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 8.216882D-01 Symmetry=e + MO Center= 1.9D-01, 5.8D-02, -5.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.594674 2 C px 18 -0.708933 2 C px - 23 0.476283 2 C py 31 -0.441020 3 H s - 33 0.426769 4 H s 32 -0.288911 3 H s - 34 0.279575 4 H s 7 -0.254016 1 O px - 19 -0.211738 2 C py 3 -0.163506 1 O px + 22 1.428415 2 C px 23 -0.860490 2 C py + 18 -0.633462 2 C px 33 0.481870 4 H s + 19 0.381604 2 C py 35 -0.361111 5 H s + 34 0.317808 4 H s 36 -0.238163 5 H s + 7 -0.229032 1 O px - Vector 15 Occ=0.000000D+00 E= 8.183666D-01 Symmetry=e - MO Center= -4.0D-02, 1.9D-01, -5.2D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 8.216882D-01 Symmetry=e + MO Center= -1.9D-01, -5.8D-02, -5.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.594674 2 C py 19 -0.708933 2 C py - 35 0.501018 5 H s 22 -0.476283 2 C px - 36 0.328216 5 H s 33 -0.262851 4 H s - 8 -0.254016 1 O py 31 -0.238167 3 H s - 18 0.211738 2 C px 34 -0.172193 4 H s + 23 1.428415 2 C py 22 0.860490 2 C px + 19 -0.633462 2 C py 31 -0.486695 3 H s + 18 -0.381604 2 C px 35 0.347928 5 H s + 32 -0.320990 3 H s 8 -0.229032 1 O py + 36 0.229469 5 H s 26 -0.167694 2 C dxy - Vector 16 Occ=0.000000D+00 E= 9.100149D-01 Symmetry=a1 - MO Center= 2.7D-17, -1.8D-17, -9.5D-02, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 9.146212D-01 Symmetry=a1 + MO Center= 5.3D-18, 3.9D-18, -9.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.009824 2 C pz 24 -0.986995 2 C pz - 6 0.545598 1 O s 17 0.495166 2 C s - 5 0.321277 1 O pz 2 -0.239054 1 O s - 21 -0.211187 2 C s 9 0.209791 1 O pz + 20 1.010524 2 C pz 24 -0.986956 2 C pz + 6 0.547532 1 O s 17 0.492526 2 C s + 5 0.319554 1 O pz 2 -0.242983 1 O s + 9 0.215488 1 O pz 21 -0.197317 2 C s - Vector 17 Occ=0.000000D+00 E= 1.140585D+00 Symmetry=a1 - MO Center= -9.5D-18, -2.0D-16, 5.8D-01, r^2= 2.5D+00 + Vector 17 Occ=0.000000D+00 E= 1.142771D+00 Symmetry=a1 + MO Center= -7.4D-17, -3.7D-17, 5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.676800 1 O s 21 1.436665 2 C s - 2 -0.924306 1 O s 24 -0.640881 2 C pz - 9 0.511722 1 O pz 5 -0.486935 1 O pz - 17 -0.477760 2 C s 15 -0.408665 1 O dzz - 31 -0.334980 3 H s 33 -0.334980 4 H s + 6 1.665312 1 O s 21 1.427750 2 C s + 2 -0.920122 1 O s 24 -0.631012 2 C pz + 9 0.518049 1 O pz 5 -0.491088 1 O pz + 17 -0.473896 2 C s 15 -0.408838 1 O dzz + 31 -0.334608 3 H s 33 -0.334608 4 H s - Vector 18 Occ=0.000000D+00 E= 1.154957D+00 Symmetry=e - MO Center= 3.0D-01, -1.3D-01, -8.2D-01, r^2= 1.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.156862D+00 Symmetry=e + MO Center= -3.3D-01, -1.3D-02, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.353059 5 H s 32 -1.246453 3 H s - 23 1.199784 2 C py 19 -0.848345 2 C py - 35 -0.712380 5 H s 31 0.656252 3 H s - 29 -0.248107 2 C dyz 22 0.231846 2 C px - 26 0.205403 2 C dxy 14 0.184174 1 O dyz + 34 1.485511 4 H s 22 1.117198 2 C px + 36 -0.939128 5 H s 18 -0.791179 2 C px + 33 -0.783383 4 H s 32 -0.546383 3 H s + 35 0.495248 5 H s 23 -0.489921 2 C py + 19 0.346953 2 C py 31 0.288135 3 H s - Vector 19 Occ=0.000000D+00 E= 1.154957D+00 Symmetry=e - MO Center= -3.0D-01, 1.3D-01, -8.2D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.156862D+00 Symmetry=e + MO Center= 3.3D-01, 1.3D-02, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.500829 4 H s 22 1.199784 2 C px - 18 -0.848345 2 C px 32 -0.842739 3 H s - 33 -0.790180 4 H s 36 -0.658091 5 H s - 31 0.443698 3 H s 35 0.346482 5 H s - 27 -0.248107 2 C dxz 23 -0.231846 2 C py + 32 1.399866 3 H s 36 -1.173115 5 H s + 23 -1.117198 2 C py 19 0.791179 2 C py + 31 -0.738218 3 H s 35 0.618641 5 H s + 22 -0.489921 2 C px 18 0.346953 2 C px + 26 -0.231067 2 C dxy 29 0.230599 2 C dyz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20798807 + x = 0.00000000 y = 0.00000000 z = 0.20676285 moments of inertia (a.u.) ------------------ - 65.304796029053 0.000000000000 0.000000000000 - 0.000000000000 65.304796029053 0.000000000000 - 0.000000000000 0.000000000000 10.970003104390 + 65.143794992258 0.000000000000 0.000000000000 + 0.000000000000 65.143794992258 0.000000000000 + 0.000000000000 0.000000000000 10.977272618322 Mulliken analysis of the total density -------------------------------------- @@ -1250,10 +1247,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 9.03 2.00 0.85 2.85 1.06 2.27 0.01 - 2 C 6 6.07 2.00 0.63 1.94 0.55 0.84 0.12 - 3 H 1 0.97 0.54 0.42 - 4 H 1 0.97 0.54 0.42 - 5 H 1 0.97 0.54 0.42 + 2 C 6 6.05 2.00 0.63 1.94 0.54 0.83 0.12 + 3 H 1 0.97 0.55 0.43 + 4 H 1 0.97 0.55 0.43 + 5 H 1 0.97 0.55 0.43 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -1264,21 +1261,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.444489 0.000000 0.396361 + 1 0 0 1 -1.430872 0.000000 0.378506 - 2 2 0 0 -11.436409 0.000000 5.442415 + 2 2 0 0 -11.452166 0.000000 5.446021 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.436409 0.000000 5.442415 + 2 0 2 0 -11.452166 0.000000 5.446021 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.288876 0.000000 35.980596 + 2 0 0 2 -14.324569 0.000000 35.885977 Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-1.1D-03 hess= 4.9D-04 energy= -114.513309 mode=downhill - new step= 1.13 predicted energy= -114.513317 + step= 1.00 grad=-1.1D-03 hess= 4.7D-04 energy= -114.511861 mode=downhill + new step= 1.19 predicted energy= -114.511878 -------- Step 1 @@ -1292,11 +1289,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.81336110 - 2 c 6.0000 0.00000000 0.00000000 -0.54061095 - 3 h 1.0000 0.71244135 0.71244135 -1.00890060 - 4 h 1.0000 -0.97321298 0.26077163 -1.00890060 - 5 h 1.0000 0.26077163 -0.97321298 -1.00890060 + 1 o 8.0000 0.00000000 0.00000000 0.81253393 + 2 c 6.0000 0.00000000 0.00000000 -0.53901422 + 3 h 1.0000 0.71256598 0.71256598 -1.00915712 + 4 h 1.0000 -0.97338323 0.26081725 -1.00915712 + 5 h 1.0000 0.26081725 -0.97338323 -1.00915712 Atomic Mass ----------- @@ -1306,13 +1303,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.3420877380 + Effective nuclear repulsion energy (a.u.) 34.3695229637 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4469604470 + 0.0000000000 0.0000000000 0.4511054824 Symmetry information -------------------- @@ -1337,7 +1334,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -1350,24 +1347,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.53702961 1.720 - 2 0.00000000 0.00000000 -1.02160656 2.000 - 3 1.34631893 1.34631893 -1.90654569 1.300 - 4 -1.83910586 0.49278693 -1.90654569 1.300 - 5 0.49278693 -1.83910586 -1.90654569 1.300 + 1 0.00000000 0.00000000 1.53546649 1.720 + 2 0.00000000 0.00000000 -1.01858919 2.000 + 3 1.34655445 1.34655445 -1.90703044 1.300 + 4 -1.83942759 0.49287314 -1.90703044 1.300 + 5 0.49287314 -1.83942759 -1.90703044 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 300 ) 300 - 3 ( 15, 203 ) 203 - 4 ( 15, 200 ) 200 - 5 ( 15, 200 ) 200 - number of -cosmo- surface points = 98 - molecular surface = 66.574 angstrom**2 - molecular volume = 37.567 angstrom**3 - G(cav/disp) = 1.193 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 244 ) 244 + 3 ( 15, 185 ) 185 + 4 ( 11, 177 ) 177 + 5 ( 11, 177 ) 177 + number of -cosmo- surface points = 86 + molecular surface = 57.496 angstrom**2 + molecular volume = 32.249 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -1383,8 +1380,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -1446,9 +1443,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -1457,35 +1454,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3778537781 1.71D-01 7.34D-02 1.3 - 2 -114.3826023733 7.77D-03 3.13D-03 1.3 - 3 -114.3826101192 2.08D-05 7.06D-06 1.3 + 1 -114.3782138576 1.68D-01 7.21D-02 1.3 + 2 -114.3827859433 7.53D-03 3.03D-03 1.3 + 3 -114.3827931705 1.94D-05 6.78D-06 1.3 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5094111025 1.40D-01 5.82D-02 1.4 - 2 -114.5131588950 2.90D-02 1.43D-02 1.4 - 3 -114.5133140989 5.66D-03 2.80D-03 1.5 - 4 -114.5133198131 1.08D-03 5.09D-04 1.6 - 5 -114.5133200033 2.04D-04 9.73D-05 1.6 - 6 -114.5133200313 3.84D-05 1.89D-05 1.7 + 1 -114.5081563562 1.37D-01 5.69D-02 1.4 + 2 -114.5117268739 2.82D-02 1.39D-02 1.4 + 3 -114.5118717247 5.43D-03 2.67D-03 1.5 + 4 -114.5118768835 1.02D-03 4.77D-04 1.5 + 5 -114.5118770612 1.90D-04 8.97D-05 1.6 + 6 -114.5118770782 3.53D-05 1.72D-05 1.6 COSMO solvation results ----------------------- - gas phase energy = -114.3826101192 - sol phase energy = -114.5133200313 - (electrostatic) solvation energy = 0.1307099121 ( 82.02 kcal/mol) + gas phase energy = -114.3827931705 + sol phase energy = -114.5118770782 + (electrostatic) solvation energy = 0.1290839078 ( 81.00 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.513320031252 - One-electron energy = -234.715904543707 - Two-electron energy = 81.573156254341 - Nuclear repulsion energy = 34.342087737952 + Total SCF energy = -114.511877078220 + One-electron energy = -234.679709219672 + Two-electron energy = 81.578367494463 + Nuclear repulsion energy = 34.369522963692 Time for solution = 0.4s @@ -1509,206 +1506,205 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.3918 - 2 -11.2159 - 3 -1.1858 - 4 -0.8257 - 5 -0.5383 - 6 -0.5383 - 7 -0.4722 - 8 -0.3084 - 9 -0.3084 - 10 0.2820 - 11 0.3677 - 12 0.3677 - 13 0.4182 - 14 0.8185 - 15 0.8185 - 16 0.9096 - 17 1.1416 - 18 1.1536 - 19 1.1536 + 1 -20.3888 + 2 -11.2142 + 3 -1.1836 + 4 -0.8229 + 5 -0.5354 + 6 -0.5354 + 7 -0.4706 + 8 -0.3053 + 9 -0.3053 + 10 0.2833 + 11 0.3695 + 12 0.3695 + 13 0.4214 + 14 0.8220 + 15 0.8220 + 16 0.9144 + 17 1.1443 + 18 1.1547 + 19 1.1547 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000D+00 E=-1.121586D+01 Symmetry=a1 - MO Center= -4.7D-21, 8.5D-21, -5.4D-01, r^2= 2.7D-02 + Vector 2 Occ=2.000000D+00 E=-1.121416D+01 Symmetry=a1 + MO Center= -2.5D-21, 0.0D+00, -5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.995824 2 C s + 16 0.995827 2 C s - Vector 3 Occ=2.000000D+00 E=-1.185835D+00 Symmetry=a1 - MO Center= 3.0D-19, 2.1D-18, 4.7D-01, r^2= 6.4D-01 + Vector 3 Occ=2.000000D+00 E=-1.183647D+00 Symmetry=a1 + MO Center= 1.1D-18, 9.8D-19, 4.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.440113 1 O s 2 0.422446 1 O s - 1 -0.196082 1 O s 17 0.187256 2 C s + 6 0.439162 1 O s 2 0.422577 1 O s + 1 -0.196039 1 O s 17 0.188061 2 C s - Vector 4 Occ=2.000000D+00 E=-8.257399D-01 Symmetry=a1 - MO Center= 7.8D-18, 2.1D-17, -6.0D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-8.229401D-01 Symmetry=a1 + MO Center= 1.4D-17, 2.1D-17, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.313685 2 C s 17 -0.306172 2 C s - 6 0.304215 1 O s 2 0.191217 1 O s - 20 0.165937 2 C pz 16 0.158791 2 C s + 21 -0.311579 2 C s 17 -0.305979 2 C s + 6 0.302808 1 O s 2 0.190985 1 O s + 20 0.166737 2 C pz 16 0.158513 2 C s - Vector 5 Occ=2.000000D+00 E=-5.382805D-01 Symmetry=e - MO Center= -1.8D-01, -6.8D-02, -4.6D-01, r^2= 1.5D+00 + Vector 5 Occ=2.000000D+00 E=-5.353715D-01 Symmetry=e + MO Center= 6.8D-03, -1.9D-01, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.329393 2 C px 33 -0.219325 4 H s - 19 -0.214499 2 C py 3 0.204884 1 O px - 34 -0.205724 4 H s 35 0.171642 5 H s - 22 0.162988 2 C px 36 0.160998 5 H s + 19 0.365703 2 C py 35 -0.229307 5 H s + 4 0.227909 1 O py 36 -0.217377 5 H s + 23 0.179066 2 C py 8 0.154572 1 O py - Vector 6 Occ=2.000000D+00 E=-5.382805D-01 Symmetry=e - MO Center= 1.8D-01, 6.8D-02, -4.6D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-5.353715D-01 Symmetry=e + MO Center= -6.8D-03, 1.9D-01, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.329393 2 C py 31 0.225725 3 H s - 18 0.214499 2 C px 32 0.211727 3 H s - 4 0.204884 1 O py 23 0.162988 2 C py - 35 -0.154157 5 H s + 18 0.365703 2 C px 3 0.227909 1 O px + 31 0.211585 3 H s 32 0.200576 3 H s + 33 -0.185587 4 H s 22 0.179066 2 C px + 34 -0.175931 4 H s 7 0.154572 1 O px - Vector 7 Occ=2.000000D+00 E=-4.722276D-01 Symmetry=a1 - MO Center= -1.4D-17, 8.7D-18, 4.9D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-4.705823D-01 Symmetry=a1 + MO Center= 7.8D-18, 2.6D-18, 4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.468140 1 O pz 20 -0.361982 2 C pz - 6 0.347632 1 O s 9 0.340946 1 O pz + 5 0.468316 1 O pz 20 -0.361687 2 C pz + 6 0.348558 1 O s 9 0.341219 1 O pz - Vector 8 Occ=2.000000D+00 E=-3.084046D-01 Symmetry=e - MO Center= 4.4D-02, 8.3D-02, 3.9D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-3.053227D-01 Symmetry=e + MO Center= -2.5D-03, -9.5D-02, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.438765 1 O px 7 0.409462 1 O px - 4 0.324609 1 O py 8 0.302930 1 O py - 32 -0.284702 3 H s 34 0.179221 4 H s - 31 -0.171455 3 H s + 4 0.501377 1 O py 8 0.467586 1 O py + 36 0.287321 5 H s 3 -0.215452 1 O px + 7 -0.200931 1 O px 34 -0.179757 4 H s + 35 0.171624 5 H s - Vector 9 Occ=2.000000D+00 E=-3.084046D-01 Symmetry=e - MO Center= -4.4D-02, -8.3D-02, 3.9D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-3.053227D-01 Symmetry=e + MO Center= 2.5D-03, 9.5D-02, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.438765 1 O py 8 0.409462 1 O py - 3 -0.324609 1 O px 7 -0.302930 1 O px - 36 0.267846 5 H s 34 -0.225272 4 H s - 35 0.161304 5 H s + 3 0.501377 1 O px 7 0.467586 1 O px + 32 -0.269668 3 H s 34 0.227987 4 H s + 4 0.215452 1 O py 8 0.200931 1 O py + 31 -0.161079 3 H s - Vector 10 Occ=0.000000D+00 E= 2.820286D-01 Symmetry=a1 - MO Center= -8.3D-17, 3.3D-16, -1.1D+00, r^2= 3.5D+00 + Vector 10 Occ=0.000000D+00 E= 2.833125D-01 Symmetry=a1 + MO Center= -1.1D-15, -4.4D-16, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.432744 2 C s 32 -1.237156 3 H s - 34 -1.237156 4 H s 36 -1.237156 5 H s - 24 -0.850264 2 C pz 20 -0.175564 2 C pz + 21 2.440377 2 C s 32 -1.237275 3 H s + 34 -1.237275 4 H s 36 -1.237275 5 H s + 24 -0.844393 2 C pz 20 -0.176324 2 C pz - Vector 11 Occ=0.000000D+00 E= 3.677473D-01 Symmetry=e - MO Center= -1.3D-01, 4.4D-01, -9.6D-01, r^2= 3.0D+00 + Vector 11 Occ=0.000000D+00 E= 3.695283D-01 Symmetry=e + MO Center= -4.3D-01, 1.3D-01, -9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.623686 4 H s 32 1.602670 3 H s - 22 -1.431775 2 C px 18 -0.364639 2 C px - 23 -0.366382 2 C py 7 0.322648 1 O px + 34 1.859886 4 H s 22 1.431417 2 C px + 32 -0.954408 3 H s 36 -0.905478 5 H s + 18 0.366161 2 C px 23 -0.360339 2 C py + 7 -0.324945 1 O px - Vector 12 Occ=0.000000D+00 E= 3.677473D-01 Symmetry=e - MO Center= 1.3D-01, -4.4D-01, -9.6D-01, r^2= 3.0D+00 + Vector 12 Occ=0.000000D+00 E= 3.695283D-01 Symmetry=e + MO Center= 4.3D-01, -1.3D-01, -9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.862738 5 H s 23 1.431775 2 C py - 32 -0.949569 3 H s 34 -0.913169 4 H s - 19 0.364639 2 C py 22 -0.366382 2 C px - 8 -0.322648 1 O py + 36 -1.624833 5 H s 32 1.596583 3 H s + 23 -1.431417 2 C py 19 -0.366161 2 C py + 22 -0.360339 2 C px 8 0.324945 1 O py - Vector 13 Occ=0.000000D+00 E= 4.181899D-01 Symmetry=a1 - MO Center= 8.5D-17, -3.7D-17, -5.8D-01, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 4.213563D-01 Symmetry=a1 + MO Center= 1.4D-16, 1.8D-16, -5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.792857 1 O s 24 -1.749287 2 C pz - 21 -1.577226 2 C s 9 -0.987241 1 O pz - 5 -0.203099 1 O pz + 6 1.804748 1 O s 24 -1.759648 2 C pz + 21 -1.569414 2 C s 9 -0.989039 1 O pz + 5 -0.200831 1 O pz - Vector 14 Occ=0.000000D+00 E= 8.185445D-01 Symmetry=e - MO Center= -1.8D-01, -8.4D-02, -5.2D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 8.220181D-01 Symmetry=e + MO Center= -1.1D-01, 1.6D-01, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.354374 2 C py 22 0.959303 2 C px - 19 -0.604019 2 C py 31 -0.494349 3 H s - 18 -0.427826 2 C px 32 -0.319372 3 H s - 35 0.320278 5 H s 8 -0.215372 1 O py - 36 0.206914 5 H s 33 0.174071 4 H s + 23 1.652837 2 C py 19 -0.736435 2 C py + 35 0.495208 5 H s 36 0.320216 5 H s + 31 -0.317804 3 H s 8 -0.264443 1 O py + 32 -0.205502 3 H s 33 -0.177404 4 H s + 4 -0.169413 1 O py 22 -0.165086 2 C px - Vector 15 Occ=0.000000D+00 E= 8.185445D-01 Symmetry=e - MO Center= 1.8D-01, 8.4D-02, -5.2D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 8.220181D-01 Symmetry=e + MO Center= 1.1D-01, -1.6D-01, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.354374 2 C px 23 -0.959303 2 C py - 18 -0.604019 2 C px 33 0.470325 4 H s - 19 0.427826 2 C py 35 -0.385913 5 H s - 34 0.303852 4 H s 36 -0.249317 5 H s - 7 -0.215372 1 O px 8 0.152548 1 O py + 22 1.652837 2 C px 18 -0.736435 2 C px + 33 0.469392 4 H s 31 -0.388333 3 H s + 34 0.303523 4 H s 7 -0.264443 1 O px + 32 -0.251108 3 H s 3 -0.169413 1 O px + 23 0.165086 2 C py - Vector 16 Occ=0.000000D+00 E= 9.096200D-01 Symmetry=a1 - MO Center= -2.1D-17, 4.3D-19, -9.2D-02, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 9.143787D-01 Symmetry=a1 + MO Center= 3.1D-17, 2.6D-17, -8.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.008725 2 C pz 24 -0.988407 2 C pz - 6 0.547037 1 O s 17 0.498034 2 C s - 5 0.321756 1 O pz 2 -0.238721 1 O s - 21 -0.216146 2 C s 9 0.208489 1 O pz + 20 1.008957 2 C pz 24 -0.988253 2 C pz + 6 0.548933 1 O s 17 0.496968 2 C s + 5 0.320130 1 O pz 2 -0.242657 1 O s + 9 0.214585 1 O pz 21 -0.204096 2 C s - Vector 17 Occ=0.000000D+00 E= 1.141598D+00 Symmetry=a1 - MO Center= -4.8D-17, -1.2D-16, 5.9D-01, r^2= 2.5D+00 + Vector 17 Occ=0.000000D+00 E= 1.144291D+00 Symmetry=a1 + MO Center= -1.0D-16, -6.4D-17, 6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.689797 1 O s 21 1.422449 2 C s - 2 -0.926527 1 O s 24 -0.649186 2 C pz - 9 0.511878 1 O pz 5 -0.490447 1 O pz - 17 -0.475286 2 C s 15 -0.409422 1 O dzz - 31 -0.331466 3 H s 33 -0.331466 4 H s + 6 1.683697 1 O s 21 1.405347 2 C s + 2 -0.922992 1 O s 24 -0.642743 2 C pz + 9 0.519011 1 O pz 5 -0.496676 1 O pz + 17 -0.469612 2 C s 15 -0.409985 1 O dzz + 31 -0.329304 3 H s 33 -0.329304 4 H s - Vector 18 Occ=0.000000D+00 E= 1.153556D+00 Symmetry=e - MO Center= 3.3D-01, 5.6D-03, -8.2D-01, r^2= 1.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.154733D+00 Symmetry=e + MO Center= -1.3D-01, -3.0D-01, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.395283 3 H s 36 -1.185999 5 H s - 23 -1.124691 2 C py 19 0.794573 2 C py - 31 -0.734351 3 H s 35 0.624203 5 H s - 22 -0.477259 2 C px 18 0.337175 2 C px - 29 0.233252 2 C dyz 26 -0.228442 2 C dxy + 36 1.415559 5 H s 34 -1.145278 4 H s + 23 1.003037 2 C py 35 -0.746271 5 H s + 19 -0.709513 2 C py 22 -0.692990 2 C px + 33 0.603781 4 H s 18 0.490197 2 C px + 32 -0.270281 3 H s 29 -0.207976 2 C dyz - Vector 19 Occ=0.000000D+00 E= 1.153556D+00 Symmetry=e - MO Center= -3.3D-01, -5.6D-03, -8.2D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.154733D+00 Symmetry=e + MO Center= 1.3D-01, 3.0D-01, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.490304 4 H s 22 1.124691 2 C px - 36 -0.926397 5 H s 18 -0.794573 2 C px - 33 -0.784362 4 H s 32 -0.563906 3 H s - 35 0.487572 5 H s 23 -0.477259 2 C py - 19 0.337175 2 C py 31 0.296789 3 H s + 32 1.478500 3 H s 22 -1.003037 2 C px + 34 -0.973320 4 H s 31 -0.779453 3 H s + 18 0.709513 2 C px 23 -0.692990 2 C py + 33 0.513126 4 H s 36 -0.505180 5 H s + 19 0.490197 2 C py 35 0.266327 5 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.21151902 + x = 0.00000000 y = 0.00000000 z = 0.21183305 moments of inertia (a.u.) ------------------ - 65.394076491704 0.000000000000 0.000000000000 - 0.000000000000 65.394076491704 0.000000000000 - 0.000000000000 0.000000000000 10.960548386411 + 65.246768709670 0.000000000000 0.000000000000 + 0.000000000000 65.246768709670 0.000000000000 + 0.000000000000 0.000000000000 10.964383517083 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 9.03 2.00 0.85 2.85 1.06 2.27 0.01 - 2 C 6 6.07 2.00 0.63 1.94 0.55 0.84 0.12 - 3 H 1 0.97 0.54 0.42 - 4 H 1 0.97 0.54 0.42 - 5 H 1 0.97 0.54 0.42 + 1 O 8 9.03 2.00 0.85 2.85 1.06 2.26 0.01 + 2 C 6 6.05 2.00 0.63 1.93 0.54 0.83 0.12 + 3 H 1 0.97 0.54 0.43 + 4 H 1 0.97 0.54 0.43 + 5 H 1 0.97 0.54 0.43 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -1719,14 +1715,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.444282 0.000000 0.446960 + 1 0 0 1 -1.429232 0.000000 0.451105 - 2 2 0 0 -11.445802 0.000000 5.437724 + 2 2 0 0 -11.466900 0.000000 5.439627 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.445802 0.000000 5.437724 + 2 0 2 0 -11.466900 0.000000 5.439627 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.299515 0.000000 36.066509 + 2 0 0 2 -14.340504 0.000000 35.996698 Parallel integral file used 4 records with 0 large values @@ -1745,23 +1741,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.537030 0.000000 0.000000 0.007486 - 2 c 0.000000 0.000000 -1.021607 0.000000 0.000000 -0.008172 - 3 h 1.346319 1.346319 -1.906546 -0.000160 -0.000160 0.000229 - 4 h -1.839106 0.492787 -1.906546 0.000218 -0.000058 0.000229 - 5 h 0.492787 -1.839106 -1.906546 -0.000058 0.000218 0.000229 + 1 o 0.000000 0.000000 1.535466 0.000000 0.000000 0.007729 + 2 c 0.000000 0.000000 -1.018589 0.000000 0.000000 -0.007405 + 3 h 1.346554 1.346554 -1.907030 -0.000172 -0.000172 -0.000108 + 4 h -1.839428 0.492873 -1.907030 0.000235 -0.000063 -0.000108 + 5 h 0.492873 -1.839428 -1.907030 -0.000063 0.000235 -0.000108 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.18 | + | CPU | 0.02 | 0.17 | ---------------------------------------- - | WALL | 0.03 | 0.18 | + | WALL | 0.03 | 0.20 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -114.51332003 -6.3D-04 0.00749 0.00237 0.01770 0.03746 4.8 +@ 1 -114.51187708 -6.7D-04 0.00773 0.00245 0.01803 0.03944 4.7 @@ -1773,16 +1769,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.35397 0.00749 - 2 Stretch 2 3 1.11105 -0.00030 - 3 Stretch 2 4 1.11105 -0.00030 - 4 Stretch 2 5 1.11105 -0.00030 - 5 Bend 1 2 3 114.92821 -0.00005 - 6 Bend 1 2 4 114.92821 -0.00005 - 7 Bend 1 2 5 114.92821 -0.00005 - 8 Bend 3 2 4 103.50492 0.00006 - 9 Bend 3 2 5 103.50492 0.00006 - 10 Bend 4 2 5 103.50492 0.00006 + 1 Stretch 1 2 1.35155 0.00773 + 2 Stretch 2 3 1.11200 -0.00018 + 3 Stretch 2 4 1.11200 -0.00018 + 4 Stretch 2 5 1.11200 -0.00018 + 5 Bend 1 2 3 115.01098 0.00009 + 6 Bend 1 2 4 115.01098 0.00009 + 7 Bend 1 2 5 115.01098 0.00009 + 8 Bend 3 2 4 103.40722 -0.00011 + 9 Bend 3 2 5 103.40722 -0.00011 + 10 Bend 4 2 5 103.40722 -0.00011 --------------- @@ -1795,7 +1791,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -1808,24 +1804,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.52750848 1.720 - 2 0.00000000 0.00000000 -1.01291360 2.000 - 3 1.34596435 1.34596435 -1.90626963 1.300 - 4 -1.83862150 0.49265715 -1.90626963 1.300 - 5 0.49265715 -1.83862150 -1.90626963 1.300 + 1 0.00000000 0.00000000 1.52358391 1.720 + 2 0.00000000 0.00000000 -1.01158182 2.000 + 3 1.34693227 1.34693227 -1.90540537 1.300 + 4 -1.83994370 0.49301143 -1.90540537 1.300 + 5 0.49301143 -1.83994370 -1.90540537 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 300 ) 300 - 3 ( 15, 205 ) 205 - 4 ( 15, 200 ) 200 - 5 ( 15, 200 ) 200 - number of -cosmo- surface points = 98 - molecular surface = 66.641 angstrom**2 - molecular volume = 37.596 angstrom**3 - G(cav/disp) = 1.193 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 244 ) 244 + 3 ( 15, 185 ) 185 + 4 ( 11, 177 ) 177 + 5 ( 11, 177 ) 177 + number of -cosmo- surface points = 86 + molecular surface = 57.496 angstrom**2 + molecular volume = 32.249 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -1841,8 +1837,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -1864,7 +1860,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 4.8s + Forming initial guess at 4.7s Loading old vectors from job with title : @@ -1887,7 +1883,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 4.8s + Starting SCF solution at 4.7s @@ -1904,9 +1900,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 6.630D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -1915,35 +1911,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3781593995 1.76D-01 6.96D-02 2.0 - 2 -114.3831604759 7.91D-03 2.84D-03 2.0 - 3 -114.3831675804 1.88D-05 7.03D-06 2.0 + 1 -114.3785632671 1.72D-01 6.49D-02 1.9 + 2 -114.3832926935 7.56D-03 2.82D-03 1.9 + 3 -114.3832991834 1.74D-05 6.87D-06 1.9 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5095599386 1.38D-01 5.61D-02 2.1 - 2 -114.5132281429 2.87D-02 1.39D-02 2.1 - 3 -114.5133806833 5.63D-03 2.72D-03 2.2 - 4 -114.5133863250 1.08D-03 4.97D-04 2.2 - 5 -114.5133865402 2.04D-04 9.52D-05 2.3 - 6 -114.5133865442 3.85D-05 1.84D-05 2.4 + 1 -114.5082992349 1.36D-01 5.67D-02 2.0 + 2 -114.5117958035 2.79D-02 1.34D-02 2.0 + 3 -114.5119377902 5.38D-03 2.58D-03 2.1 + 4 -114.5119428175 1.01D-03 4.63D-04 2.1 + 5 -114.5119430168 1.88D-04 8.71D-05 2.2 + 6 -114.5119430133 3.51D-05 1.67D-05 2.2 COSMO solvation results ----------------------- - gas phase energy = -114.3831675804 - sol phase energy = -114.5133865442 - (electrostatic) solvation energy = 0.1302189638 ( 81.71 kcal/mol) + gas phase energy = -114.3832991834 + sol phase energy = -114.5119430133 + (electrostatic) solvation energy = 0.1286438299 ( 80.73 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.513386544154 - One-electron energy = -234.966004148548 - Two-electron energy = 81.689390303893 - Nuclear repulsion energy = 34.477854376766 + Total SCF energy = -114.511943013285 + One-electron energy = -234.953321054381 + Two-electron energy = 81.706499824636 + Nuclear repulsion energy = 34.516016870278 Time for solution = 0.4s @@ -1967,194 +1963,195 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.3920 - 2 -11.2164 - 3 -1.1909 - 4 -0.8246 - 5 -0.5389 - 6 -0.5389 - 7 -0.4757 - 8 -0.3081 - 9 -0.3081 - 10 0.2817 - 11 0.3681 - 12 0.3681 - 13 0.4191 - 14 0.8191 - 15 0.8191 - 16 0.9172 - 17 1.1430 - 18 1.1515 - 19 1.1515 + 1 -20.3888 + 2 -11.2145 + 3 -1.1888 + 4 -0.8216 + 5 -0.5363 + 6 -0.5363 + 7 -0.4740 + 8 -0.3049 + 9 -0.3049 + 10 0.2831 + 11 0.3699 + 12 0.3699 + 13 0.4224 + 14 0.8225 + 15 0.8225 + 16 0.9224 + 17 1.1450 + 18 1.1531 + 19 1.1531 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000D+00 E=-1.121638D+01 Symmetry=a1 - MO Center= -8.5D-22, 1.7D-21, -5.4D-01, r^2= 2.7D-02 + Vector 2 Occ=2.000000D+00 E=-1.121455D+01 Symmetry=a1 + MO Center= 8.5D-22, -3.4D-21, -5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.995821 2 C s + 16 0.995824 2 C s - Vector 3 Occ=2.000000D+00 E=-1.190862D+00 Symmetry=a1 - MO Center= -1.1D-18, -1.1D-18, 4.7D-01, r^2= 6.4D-01 + Vector 3 Occ=2.000000D+00 E=-1.188842D+00 Symmetry=a1 + MO Center= -2.2D-19, -1.2D-18, 4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.436748 1 O s 2 0.422094 1 O s - 1 -0.195857 1 O s 17 0.188811 2 C s + 6 0.435632 1 O s 2 0.422109 1 O s + 1 -0.195781 1 O s 17 0.189737 2 C s - Vector 4 Occ=2.000000D+00 E=-8.245830D-01 Symmetry=a1 - MO Center= -2.8D-17, -1.7D-17, -6.0D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-8.215792D-01 Symmetry=a1 + MO Center= -7.8D-18, 3.5D-18, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.313565 2 C s 6 0.304374 1 O s - 17 -0.305219 2 C s 2 0.190792 1 O s - 20 0.167585 2 C pz 16 0.158299 2 C s + 21 -0.311348 2 C s 17 -0.305076 2 C s + 6 0.303371 1 O s 2 0.190745 1 O s + 20 0.168226 2 C pz 16 0.158025 2 C s - Vector 5 Occ=2.000000D+00 E=-5.389246D-01 Symmetry=e - MO Center= -1.8D-01, -4.7D-02, -4.5D-01, r^2= 1.5D+00 + Vector 5 Occ=2.000000D+00 E=-5.362723D-01 Symmetry=e + MO Center= 1.5D-01, 1.1D-01, -4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.340208 2 C px 33 -0.221229 4 H s - 3 0.216574 1 O px 34 -0.207847 4 H s - 19 -0.194512 2 C py 22 0.168261 2 C px - 35 0.161086 5 H s 36 0.151342 5 H s + 19 0.295525 2 C py 18 0.257298 2 C px + 31 0.228349 3 H s 32 0.216599 3 H s + 4 0.188384 1 O py 3 0.164015 1 O px - Vector 6 Occ=2.000000D+00 E=-5.389246D-01 Symmetry=e - MO Center= 1.8D-01, 4.7D-02, -4.5D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-5.362723D-01 Symmetry=e + MO Center= -1.5D-01, -1.1D-01, -4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.340208 2 C py 31 0.220730 3 H s - 4 0.216574 1 O py 32 0.207378 3 H s - 18 0.194512 2 C px 23 0.168261 2 C py - 35 -0.162450 5 H s 36 -0.152623 5 H s + 18 0.295525 2 C px 19 -0.257298 2 C py + 33 -0.205651 4 H s 34 -0.195069 4 H s + 35 0.189861 5 H s 3 0.188384 1 O px + 36 0.180091 5 H s 4 -0.164015 1 O py - Vector 7 Occ=2.000000D+00 E=-4.757466D-01 Symmetry=a1 - MO Center= -8.7D-19, -5.2D-18, 5.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-4.739891D-01 Symmetry=a1 + MO Center= -1.1D-17, -1.4D-17, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.469546 1 O pz 20 -0.361542 2 C pz - 6 0.348878 1 O s 9 0.340752 1 O pz + 5 0.469776 1 O pz 20 -0.361313 2 C pz + 6 0.349622 1 O s 9 0.341122 1 O pz - Vector 8 Occ=2.000000D+00 E=-3.081181D-01 Symmetry=e - MO Center= 4.2D-03, 9.8D-02, 3.7D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-3.049445D-01 Symmetry=e + MO Center= -1.4D-02, 9.8D-02, 3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.497512 1 O px 7 0.464667 1 O px - 32 -0.273405 3 H s 34 0.228928 4 H s - 4 0.218587 1 O py 8 0.204157 1 O py - 31 -0.164067 3 H s + 3 0.515781 1 O px 7 0.481528 1 O px + 32 -0.264316 3 H s 34 0.247110 4 H s + 4 0.170929 1 O py 8 0.159578 1 O py + 31 -0.157401 3 H s - Vector 9 Occ=2.000000D+00 E=-3.081181D-01 Symmetry=e - MO Center= -4.2D-03, -9.8D-02, 3.7D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-3.049445D-01 Symmetry=e + MO Center= 1.4D-02, -9.8D-02, 3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.497512 1 O py 8 0.464667 1 O py - 36 0.290022 5 H s 3 -0.218587 1 O px - 7 -0.204157 1 O px 34 -0.183529 4 H s - 35 0.174038 5 H s + 4 0.515781 1 O py 8 0.481528 1 O py + 36 0.295272 5 H s 35 0.175835 5 H s + 3 -0.170929 1 O px 34 -0.162538 4 H s + 7 -0.159578 1 O px - Vector 10 Occ=0.000000D+00 E= 2.817360D-01 Symmetry=a1 - MO Center= 8.3D-17, -1.1D-16, -1.1D+00, r^2= 3.5D+00 + Vector 10 Occ=0.000000D+00 E= 2.831065D-01 Symmetry=a1 + MO Center= -1.1D-16, -2.2D-16, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.426520 2 C s 32 -1.235869 3 H s - 34 -1.235869 4 H s 36 -1.235869 5 H s - 24 -0.857026 2 C pz 20 -0.176910 2 C pz + 21 2.433509 2 C s 32 -1.235654 3 H s + 34 -1.235654 4 H s 36 -1.235654 5 H s + 24 -0.849316 2 C pz 20 -0.177766 2 C pz - Vector 11 Occ=0.000000D+00 E= 3.681376D-01 Symmetry=e - MO Center= -3.3D-01, 3.1D-01, -9.6D-01, r^2= 3.0D+00 + Vector 11 Occ=0.000000D+00 E= 3.699121D-01 Symmetry=e + MO Center= 6.0D-03, 4.5D-01, -9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.799077 4 H s 22 1.476848 2 C px - 32 -1.302391 3 H s 36 -0.496686 5 H s - 18 0.377893 2 C px 7 -0.339493 1 O px + 32 1.719973 3 H s 34 -1.465386 4 H s + 22 -1.360446 2 C px 23 -0.574158 2 C py + 18 -0.349047 2 C px 7 0.314633 1 O px + 36 -0.254587 5 H s - Vector 12 Occ=0.000000D+00 E= 3.681376D-01 Symmetry=e - MO Center= 3.3D-01, -3.1D-01, -9.6D-01, r^2= 3.0D+00 + Vector 12 Occ=0.000000D+00 E= 3.699121D-01 Symmetry=e + MO Center= -6.0D-03, -4.5D-01, -9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.790634 5 H s 23 1.476848 2 C py - 32 -1.325459 3 H s 34 -0.465174 4 H s - 19 0.377893 2 C py 8 -0.339493 1 O py + 36 1.839068 5 H s 23 1.360446 2 C py + 34 -1.140013 4 H s 32 -0.699055 3 H s + 22 -0.574158 2 C px 19 0.349047 2 C py + 8 -0.314633 1 O py - Vector 13 Occ=0.000000D+00 E= 4.191493D-01 Symmetry=a1 - MO Center= -1.2D-17, -1.2D-16, -5.9D-01, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 4.223856D-01 Symmetry=a1 + MO Center= -1.1D-16, 5.4D-16, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.831251 1 O s 24 -1.769546 2 C pz - 21 -1.606499 2 C s 9 -0.989613 1 O pz - 5 -0.197145 1 O pz + 6 1.844247 1 O s 24 -1.778810 2 C pz + 21 -1.604644 2 C s 9 -0.991275 1 O pz + 5 -0.194650 1 O pz - Vector 14 Occ=0.000000D+00 E= 8.190839D-01 Symmetry=e - MO Center= 1.9D-01, -3.7D-02, -5.1D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 8.225483D-01 Symmetry=e + MO Center= -1.9D-01, 5.3D-02, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.590882 2 C px 18 -0.709971 2 C px - 33 0.499471 4 H s 23 -0.488171 2 C py - 34 0.326820 4 H s 35 -0.265286 5 H s - 7 -0.255059 1 O px 31 -0.234185 3 H s - 19 0.217859 2 C py 36 -0.173585 5 H s + 23 1.613246 2 C py 19 -0.718584 2 C py + 35 0.434236 5 H s 31 -0.431420 3 H s + 22 0.422538 2 C px 36 0.286262 5 H s + 32 -0.284405 3 H s 8 -0.260386 1 O py + 18 -0.188210 2 C px 4 -0.164232 1 O py - Vector 15 Occ=0.000000D+00 E= 8.190839D-01 Symmetry=e - MO Center= -1.9D-01, 3.7D-02, -5.1D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 8.225483D-01 Symmetry=e + MO Center= 1.9D-01, -5.3D-02, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.590882 2 C py 19 -0.709971 2 C py - 22 0.488171 2 C px 31 -0.441533 3 H s - 35 0.423577 5 H s 32 -0.288909 3 H s - 36 0.277159 5 H s 8 -0.255059 1 O py - 18 -0.217859 2 C px 4 -0.163692 1 O py + 22 1.613246 2 C px 18 -0.718584 2 C px + 33 0.499787 4 H s 23 -0.422538 2 C py + 34 0.329475 4 H s 7 -0.260386 1 O px + 31 -0.252333 3 H s 35 -0.247454 5 H s + 19 0.188210 2 C py 32 -0.166346 3 H s - Vector 16 Occ=0.000000D+00 E= 9.171793D-01 Symmetry=a1 - MO Center= -1.5D-17, -4.8D-18, -7.3D-02, r^2= 1.3D+00 + Vector 16 Occ=0.000000D+00 E= 9.223937D-01 Symmetry=a1 + MO Center= 6.0D-18, 6.5D-18, -6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.009410 2 C pz 24 -0.969417 2 C pz - 6 0.529624 1 O s 17 0.502971 2 C s - 5 0.318472 1 O pz 2 -0.243504 1 O s - 9 0.234004 1 O pz 21 -0.197633 2 C s + 20 1.010319 2 C pz 24 -0.967835 2 C pz + 6 0.530134 1 O s 17 0.500653 2 C s + 5 0.316200 1 O pz 2 -0.247789 1 O s + 9 0.241919 1 O pz 21 -0.182757 2 C s - Vector 17 Occ=0.000000D+00 E= 1.142954D+00 Symmetry=a1 - MO Center= -5.0D-17, -9.7D-17, 6.1D-01, r^2= 2.4D+00 + Vector 17 Occ=0.000000D+00 E= 1.145044D+00 Symmetry=a1 + MO Center= 2.4D-16, 1.8D-16, 6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.678694 1 O s 21 1.394376 2 C s - 2 -0.918859 1 O s 24 -0.645183 2 C pz - 9 0.529921 1 O pz 5 -0.502892 1 O pz - 17 -0.463407 2 C s 15 -0.411169 1 O dzz - 31 -0.326057 3 H s 33 -0.326057 4 H s + 6 1.665578 1 O s 21 1.379606 2 C s + 2 -0.913738 1 O s 24 -0.633610 2 C pz + 9 0.536870 1 O pz 5 -0.507304 1 O pz + 17 -0.457228 2 C s 15 -0.411400 1 O dzz + 31 -0.326233 3 H s 33 -0.326233 4 H s - Vector 18 Occ=0.000000D+00 E= 1.151527D+00 Symmetry=e - MO Center= -3.2D-01, 8.3D-02, -8.2D-01, r^2= 1.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.153063D+00 Symmetry=e + MO Center= 1.3D-01, 3.0D-01, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.501642 4 H s 22 1.169184 2 C px - 18 -0.828174 2 C px 33 -0.793852 4 H s - 36 -0.754139 5 H s 32 -0.747503 3 H s - 35 0.398680 5 H s 31 0.395172 3 H s - 23 -0.316481 2 C py 27 -0.244760 2 C dxz + 32 1.472022 3 H s 22 -1.000391 2 C px + 34 -0.981781 4 H s 31 -0.780019 3 H s + 18 0.709860 2 C px 23 -0.677006 2 C py + 33 0.520242 4 H s 36 -0.490241 5 H s + 19 0.480392 2 C py 35 0.259777 5 H s - Vector 19 Occ=0.000000D+00 E= 1.151527D+00 Symmetry=e - MO Center= 3.2D-01, -8.3D-02, -8.2D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.153063D+00 Symmetry=e + MO Center= -1.3D-01, -3.0D-01, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.302376 3 H s 36 -1.298545 5 H s - 23 -1.169184 2 C py 19 0.828174 2 C py - 31 -0.688509 3 H s 35 0.686483 5 H s - 22 -0.316481 2 C px 29 0.244760 2 C dyz - 18 0.224175 2 C px 26 -0.213475 2 C dxy + 36 1.416704 5 H s 34 -1.132913 4 H s + 23 1.000391 2 C py 35 -0.750706 5 H s + 19 -0.709860 2 C py 22 -0.677006 2 C px + 33 0.600327 4 H s 18 0.480392 2 C px + 32 -0.283791 3 H s 29 -0.209152 2 C dyz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20999929 + x = 0.00000000 y = 0.00000000 z = 0.20857502 moments of inertia (a.u.) ------------------ - 64.728948720634 0.000000000000 0.000000000000 - 0.000000000000 64.728948720634 0.000000000000 - 0.000000000000 0.000000000000 10.954775822801 + 64.521480445071 0.000000000000 0.000000000000 + 0.000000000000 64.521480445071 0.000000000000 + 0.000000000000 0.000000000000 10.970537145561 Mulliken analysis of the total density -------------------------------------- @@ -2162,10 +2159,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 9.02 2.00 0.85 2.85 1.05 2.26 0.01 - 2 C 6 6.06 2.00 0.63 1.94 0.55 0.83 0.12 - 3 H 1 0.97 0.54 0.43 - 4 H 1 0.97 0.54 0.43 - 5 H 1 0.97 0.54 0.43 + 2 C 6 6.05 2.00 0.63 1.93 0.54 0.82 0.12 + 3 H 1 0.98 0.54 0.43 + 4 H 1 0.98 0.54 0.43 + 5 H 1 0.98 0.54 0.43 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -2176,21 +2173,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.413959 0.000000 0.423777 + 1 0 0 1 -1.397448 0.000000 0.402964 - 2 2 0 0 -11.466931 0.000000 5.434860 + 2 2 0 0 -11.485371 0.000000 5.442680 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.466931 0.000000 5.434860 + 2 0 2 0 -11.485371 0.000000 5.442680 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.296071 0.000000 35.723813 + 2 0 0 2 -14.332391 0.000000 35.601959 Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-1.4D-04 hess= 7.5D-05 energy= -114.513387 mode=accept - new step= 1.00 predicted energy= -114.513387 + step= 1.00 grad=-1.4D-04 hess= 7.9D-05 energy= -114.511943 mode=accept + new step= 1.00 predicted energy= -114.511943 -------- Step 2 @@ -2204,11 +2201,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.80832274 - 2 c 6.0000 0.00000000 0.00000000 -0.53601083 - 3 h 1.0000 0.71225371 0.71225371 -1.00875452 - 4 h 1.0000 -0.97295667 0.26070295 -1.00875452 - 5 h 1.0000 0.26070295 -0.97295667 -1.00875452 + 1 o 8.0000 0.00000000 0.00000000 0.80624594 + 2 c 6.0000 0.00000000 0.00000000 -0.53530608 + 3 h 1.0000 0.71276591 0.71276591 -1.00829717 + 4 h 1.0000 -0.97365634 0.26089043 -1.00829717 + 5 h 1.0000 0.26089043 -0.97365634 -1.00829717 Atomic Mass ----------- @@ -2218,13 +2215,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.4778543768 + Effective nuclear repulsion energy (a.u.) 34.5160168703 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4237773629 + 0.0000000000 0.0000000000 0.4029643086 Symmetry information -------------------- @@ -2249,7 +2246,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -2262,24 +2259,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.52750848 1.720 - 2 0.00000000 0.00000000 -1.01291360 2.000 - 3 1.34596435 1.34596435 -1.90626963 1.300 - 4 -1.83862150 0.49265715 -1.90626963 1.300 - 5 0.49265715 -1.83862150 -1.90626963 1.300 + 1 0.00000000 0.00000000 1.52358391 1.720 + 2 0.00000000 0.00000000 -1.01158182 2.000 + 3 1.34693227 1.34693227 -1.90540537 1.300 + 4 -1.83994370 0.49301143 -1.90540537 1.300 + 5 0.49301143 -1.83994370 -1.90540537 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 300 ) 300 - 3 ( 15, 205 ) 205 - 4 ( 15, 200 ) 200 - 5 ( 15, 200 ) 200 - number of -cosmo- surface points = 98 - molecular surface = 66.641 angstrom**2 - molecular volume = 37.596 angstrom**3 - G(cav/disp) = 1.193 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 244 ) 244 + 3 ( 15, 185 ) 185 + 4 ( 11, 177 ) 177 + 5 ( 11, 177 ) 177 + number of -cosmo- surface points = 86 + molecular surface = 57.496 angstrom**2 + molecular volume = 32.249 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -2295,8 +2292,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2320,7 +2317,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -114.513386544154 + Total SCF energy = -114.511943013285 NWChem Gradients Module ----------------------- @@ -2336,24 +2333,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.527508 0.000000 0.000000 0.000508 - 2 c 0.000000 0.000000 -1.012914 0.000000 0.000000 -0.000685 - 3 h 1.345964 1.345964 -1.906270 -0.000087 -0.000087 0.000059 - 4 h -1.838622 0.492657 -1.906270 0.000119 -0.000032 0.000059 - 5 h 0.492657 -1.838622 -1.906270 -0.000032 0.000119 0.000059 + 1 o 0.000000 0.000000 1.523584 0.000000 0.000000 -0.000022 + 2 c 0.000000 0.000000 -1.011582 0.000000 0.000000 -0.000011 + 3 h 1.346932 1.346932 -1.905405 -0.000092 -0.000092 0.000011 + 4 h -1.839944 0.493011 -1.905405 0.000125 -0.000034 0.000011 + 5 h 0.493011 -1.839944 -1.905405 -0.000034 0.000125 0.000011 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.18 | + | CPU | 0.02 | 0.19 | ---------------------------------------- - | WALL | 0.03 | 0.18 | + | WALL | 0.03 | 0.19 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -114.51338654 -6.7D-05 0.00051 0.00018 0.00334 0.00952 6.1 - ok +@ 2 -114.51194301 -6.6D-05 0.00012 0.00007 0.00364 0.01188 6.0 + ok ok @@ -2364,16 +2361,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.34433 0.00051 - 2 Stretch 2 3 1.11270 -0.00014 - 3 Stretch 2 4 1.11270 -0.00014 - 4 Stretch 2 5 1.11270 -0.00014 - 5 Bend 1 2 3 115.14196 0.00000 - 6 Bend 1 2 4 115.14196 0.00000 - 7 Bend 1 2 5 115.14196 0.00000 - 8 Bend 3 2 4 103.25220 0.00000 - 9 Bend 3 2 5 103.25220 0.00000 - 10 Bend 4 2 5 103.25220 0.00000 + 1 Stretch 1 2 1.34155 -0.00002 + 2 Stretch 2 3 1.11346 -0.00012 + 3 Stretch 2 4 1.11346 -0.00012 + 4 Stretch 2 5 1.11346 -0.00012 + 5 Bend 1 2 3 115.13765 0.00002 + 6 Bend 1 2 4 115.13765 0.00002 + 7 Bend 1 2 5 115.13765 0.00002 + 8 Bend 3 2 4 103.25732 -0.00002 + 9 Bend 3 2 5 103.25732 -0.00002 + 10 Bend 4 2 5 103.25732 -0.00002 --------------- @@ -2386,7 +2383,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -2399,24 +2396,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.52683925 1.720 - 2 0.00000000 0.00000000 -1.01214329 2.000 - 3 1.34618861 1.34618861 -1.90630332 1.300 - 4 -1.83892783 0.49273923 -1.90630332 1.300 - 5 0.49273923 -1.83892783 -1.90630332 1.300 + 1 0.00000000 0.00000000 1.52346813 1.720 + 2 0.00000000 0.00000000 -1.01173600 2.000 + 3 1.34729571 1.34729571 -1.90531538 1.300 + 4 -1.84044017 0.49314446 -1.90531538 1.300 + 5 0.49314446 -1.84044017 -1.90531538 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 300 ) 300 - 3 ( 15, 205 ) 205 - 4 ( 15, 200 ) 200 - 5 ( 15, 200 ) 200 - number of -cosmo- surface points = 98 - molecular surface = 66.641 angstrom**2 - molecular volume = 37.596 angstrom**3 - G(cav/disp) = 1.193 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 244 ) 244 + 3 ( 15, 185 ) 185 + 4 ( 11, 177 ) 177 + 5 ( 11, 177 ) 177 + number of -cosmo- surface points = 86 + molecular surface = 57.496 angstrom**2 + molecular volume = 32.249 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -2432,8 +2429,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2455,7 +2452,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 6.1s + Forming initial guess at 6.0s Loading old vectors from job with title : @@ -2478,7 +2475,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 6.1s + Starting SCF solution at 6.0s @@ -2495,9 +2492,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 6.630D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -2506,35 +2503,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3786211058 1.68D-01 7.04D-02 2.7 - 2 -114.3832082070 7.46D-03 2.99D-03 2.7 - 3 -114.3832151624 1.88D-05 6.60D-06 2.7 + 1 -114.3789644762 1.64D-01 7.02D-02 2.6 + 2 -114.3832965950 7.13D-03 2.71D-03 2.6 + 3 -114.3833030406 1.75D-05 5.78D-06 2.6 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5095664061 1.38D-01 5.91D-02 2.8 - 2 -114.5132279895 2.87D-02 1.38D-02 2.8 - 3 -114.5133803166 5.63D-03 2.71D-03 2.9 - 4 -114.5133859865 1.08D-03 4.96D-04 2.9 - 5 -114.5133861775 2.04D-04 9.50D-05 3.0 - 6 -114.5133861853 3.85D-05 1.84D-05 3.0 + 1 -114.5082993459 1.36D-01 5.39D-02 2.6 + 2 -114.5117959870 2.79D-02 1.34D-02 2.7 + 3 -114.5119379355 5.38D-03 2.58D-03 2.7 + 4 -114.5119430057 1.01D-03 4.63D-04 2.8 + 5 -114.5119431709 1.88D-04 8.71D-05 2.9 + 6 -114.5119431705 3.51D-05 1.67D-05 2.9 COSMO solvation results ----------------------- - gas phase energy = -114.3832151624 - sol phase energy = -114.5133861853 - (electrostatic) solvation energy = 0.1301710229 ( 81.68 kcal/mol) + gas phase energy = -114.3833030406 + sol phase energy = -114.5119431705 + (electrostatic) solvation energy = 0.1286401299 ( 80.72 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.513386185329 - One-electron energy = -234.981236617920 - Two-electron energy = 81.696257292656 - Nuclear repulsion energy = 34.486482528276 + Total SCF energy = -114.511943170532 + One-electron energy = -234.949113483677 + Two-electron energy = 81.704458640881 + Nuclear repulsion energy = 34.513905998969 Time for solution = 0.4s @@ -2558,194 +2555,195 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.3920 - 2 -11.2165 - 3 -1.1913 - 4 -0.8244 - 5 -0.5389 - 6 -0.5389 - 7 -0.4760 - 8 -0.3081 - 9 -0.3081 - 10 0.2817 - 11 0.3681 - 12 0.3681 - 13 0.4192 - 14 0.8192 - 15 0.8192 - 16 0.9178 - 17 1.1430 - 18 1.1512 - 19 1.1512 + 1 -20.3888 + 2 -11.2146 + 3 -1.1888 + 4 -0.8215 + 5 -0.5363 + 6 -0.5363 + 7 -0.4740 + 8 -0.3049 + 9 -0.3049 + 10 0.2831 + 11 0.3699 + 12 0.3699 + 13 0.4224 + 14 0.8226 + 15 0.8226 + 16 0.9224 + 17 1.1449 + 18 1.1529 + 19 1.1529 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000D+00 E=-1.121651D+01 Symmetry=a1 - MO Center= 1.3D-20, 1.0D-20, -5.4D-01, r^2= 2.7D-02 + Vector 2 Occ=2.000000D+00 E=-1.121463D+01 Symmetry=a1 + MO Center= 3.4D-21, 1.7D-21, -5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.995822 2 C s + 16 0.995825 2 C s - Vector 3 Occ=2.000000D+00 E=-1.191282D+00 Symmetry=a1 - MO Center= -1.9D-19, 2.0D-18, 4.7D-01, r^2= 6.3D-01 + Vector 3 Occ=2.000000D+00 E=-1.188840D+00 Symmetry=a1 + MO Center= 1.6D-19, -2.0D-18, 4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.436482 1 O s 2 0.422081 1 O s - 1 -0.195844 1 O s 17 0.188918 2 C s + 6 0.435640 1 O s 2 0.422114 1 O s + 1 -0.195783 1 O s 17 0.189723 2 C s - Vector 4 Occ=2.000000D+00 E=-8.244249D-01 Symmetry=a1 - MO Center= 1.5D-17, 6.9D-18, -6.0D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-8.214909D-01 Symmetry=a1 + MO Center= -1.0D-17, -6.9D-18, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.313647 2 C s 6 0.304403 1 O s - 17 -0.305146 2 C s 2 0.190738 1 O s - 20 0.167668 2 C pz 16 0.158263 2 C s + 21 -0.311433 2 C s 17 -0.305090 2 C s + 6 0.303432 1 O s 2 0.190750 1 O s + 20 0.168148 2 C pz 16 0.158032 2 C s - Vector 5 Occ=2.000000D+00 E=-5.389465D-01 Symmetry=e - MO Center= 4.9D-02, -1.8D-01, -4.4D-01, r^2= 1.5D+00 + Vector 5 Occ=2.000000D+00 E=-5.362593D-01 Symmetry=e + MO Center= -6.2D-02, 1.8D-01, -4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.378754 2 C py 4 0.241645 1 O py - 35 -0.228586 5 H s 36 -0.214815 5 H s - 23 0.187359 2 C py 8 0.164199 1 O py + 18 0.381920 2 C px 3 0.243498 1 O px + 33 -0.202283 4 H s 31 0.193878 3 H s + 34 -0.191882 4 H s 22 0.186822 2 C px + 32 0.183910 3 H s 7 0.165099 1 O px - Vector 6 Occ=2.000000D+00 E=-5.389465D-01 Symmetry=e - MO Center= -4.9D-02, 1.8D-01, -4.4D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-5.362593D-01 Symmetry=e + MO Center= 6.2D-02, -1.8D-01, -4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.378754 2 C px 3 0.241645 1 O px - 31 0.197558 3 H s 33 -0.198364 4 H s - 22 0.187359 2 C px 32 0.185656 3 H s - 34 -0.186414 4 H s 7 0.164199 1 O px + 19 0.381920 2 C py 4 0.243498 1 O py + 35 -0.228724 5 H s 36 -0.216963 5 H s + 23 0.186822 2 C py 8 0.165099 1 O py - Vector 7 Occ=2.000000D+00 E=-4.760424D-01 Symmetry=a1 - MO Center= 1.3D-18, 3.5D-18, 5.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-4.739689D-01 Symmetry=a1 + MO Center= 1.7D-18, 6.9D-18, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.469648 1 O pz 20 -0.361513 2 C pz - 6 0.348944 1 O s 9 0.340726 1 O pz + 5 0.469763 1 O pz 20 -0.361333 2 C pz + 6 0.349571 1 O s 9 0.341121 1 O pz - Vector 8 Occ=2.000000D+00 E=-3.081032D-01 Symmetry=e - MO Center= 2.5D-02, 9.5D-02, 3.7D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-3.049402D-01 Symmetry=e + MO Center= -3.1D-02, 9.4D-02, 3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.470868 1 O px 7 0.439809 1 O px - 32 -0.283747 3 H s 4 0.270817 1 O py - 8 0.252954 1 O py 34 0.208154 4 H s - 31 -0.170226 3 H s + 3 0.528552 1 O px 7 0.493460 1 O px + 34 0.260150 4 H s 32 -0.251920 3 H s + 33 0.154930 4 H s 31 -0.150028 3 H s - Vector 9 Occ=2.000000D+00 E=-3.081032D-01 Symmetry=e - MO Center= -2.5D-02, -9.5D-02, 3.7D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-3.049402D-01 Symmetry=e + MO Center= 3.1D-02, -9.4D-02, 3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.470868 1 O py 8 0.439809 1 O py - 36 0.283999 5 H s 3 -0.270817 1 O px - 7 -0.252954 1 O px 34 -0.207465 4 H s - 35 0.170377 5 H s + 4 0.528552 1 O py 8 0.493460 1 O py + 36 0.295644 5 H s 35 0.176068 5 H s + 32 -0.154949 3 H s - Vector 10 Occ=0.000000D+00 E= 2.816766D-01 Symmetry=a1 - MO Center= 5.0D-16, 5.6D-16, -1.1D+00, r^2= 3.5D+00 + Vector 10 Occ=0.000000D+00 E= 2.830775D-01 Symmetry=a1 + MO Center= 6.4D-16, 6.7D-16, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.425046 2 C s 32 -1.235407 3 H s - 34 -1.235407 4 H s 36 -1.235407 5 H s - 24 -0.857327 2 C pz 20 -0.177057 2 C pz + 21 2.432415 2 C s 32 -1.235231 3 H s + 34 -1.235231 4 H s 36 -1.235231 5 H s + 24 -0.848792 2 C pz 20 -0.177814 2 C pz - Vector 11 Occ=0.000000D+00 E= 3.681193D-01 Symmetry=e - MO Center= -1.7D-01, 4.2D-01, -9.5D-01, r^2= 3.0D+00 + Vector 11 Occ=0.000000D+00 E= 3.698522D-01 Symmetry=e + MO Center= 1.9D-01, 4.1D-01, -9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.664684 4 H s 32 -1.545486 3 H s - 22 1.447784 2 C px 18 0.370725 2 C px - 7 -0.333419 1 O px 23 0.289825 2 C py + 32 1.827998 3 H s 22 -1.209031 2 C px + 34 -1.192338 4 H s 23 -0.847459 2 C py + 36 -0.635660 5 H s 18 -0.310255 2 C px + 7 0.279621 1 O px 19 -0.217471 2 C py + 8 0.195998 1 O py - Vector 12 Occ=0.000000D+00 E= 3.681193D-01 Symmetry=e - MO Center= 1.7D-01, -4.2D-01, -9.5D-01, r^2= 3.0D+00 + Vector 12 Occ=0.000000D+00 E= 3.698522D-01 Symmetry=e + MO Center= -1.9D-01, -4.1D-01, -9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.853393 5 H s 23 1.447784 2 C py - 32 -1.029925 3 H s 34 -0.823467 4 H s - 19 0.370725 2 C py 8 -0.333419 1 O py - 22 -0.289825 2 C px + 36 1.743792 5 H s 34 -1.422394 4 H s + 23 1.209031 2 C py 22 -0.847459 2 C px + 32 -0.321398 3 H s 19 0.310255 2 C py + 8 -0.279621 1 O py 18 -0.217471 2 C px + 7 0.195998 1 O px - Vector 13 Occ=0.000000D+00 E= 4.192145D-01 Symmetry=a1 - MO Center= 3.4D-17, 2.0D-17, -5.9D-01, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 4.223806D-01 Symmetry=a1 + MO Center= -1.7D-17, 3.1D-16, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.834300 1 O s 24 -1.771140 2 C pz - 21 -1.608800 2 C s 9 -0.989798 1 O pz - 5 -0.196680 1 O pz + 6 1.844145 1 O s 24 -1.778598 2 C pz + 21 -1.605069 2 C s 9 -0.991268 1 O pz + 5 -0.194664 1 O pz - Vector 14 Occ=0.000000D+00 E= 8.191906D-01 Symmetry=e - MO Center= -1.0D-01, -1.6D-01, -5.1D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 8.226195D-01 Symmetry=e + MO Center= 3.2D-03, -2.0D-01, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.298855 2 C px 23 1.040575 2 C py - 18 -0.579869 2 C px 31 -0.496612 3 H s - 19 -0.464561 2 C py 32 -0.325086 3 H s - 33 0.295788 4 H s 7 -0.208333 1 O px - 35 0.200824 5 H s 34 0.193625 4 H s + 22 1.545944 2 C px 18 -0.688774 2 C px + 23 0.625510 2 C py 31 -0.460122 3 H s + 33 0.398968 4 H s 32 -0.303316 3 H s + 19 -0.278687 2 C py 34 0.263002 4 H s + 7 -0.249486 1 O px 26 -0.158460 2 C dxy - Vector 15 Occ=0.000000D+00 E= 8.191906D-01 Symmetry=e - MO Center= 1.0D-01, 1.6D-01, -5.1D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 8.226195D-01 Symmetry=e + MO Center= -3.2D-03, 2.0D-01, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.298855 2 C py 22 -1.040575 2 C px - 19 -0.579869 2 C py 18 0.464561 2 C px - 35 0.457492 5 H s 33 -0.402665 4 H s - 36 0.299478 5 H s 34 -0.263588 4 H s - 8 -0.208333 1 O py 7 0.166906 1 O px + 23 1.545944 2 C py 19 -0.688774 2 C py + 22 -0.625510 2 C px 35 0.495996 5 H s + 36 0.326964 5 H s 33 -0.300960 4 H s + 18 0.278687 2 C px 8 -0.249486 1 O py + 34 -0.198395 4 H s 31 -0.195036 3 H s - Vector 16 Occ=0.000000D+00 E= 9.177643D-01 Symmetry=a1 - MO Center= 5.7D-18, 2.3D-17, -7.1D-02, r^2= 1.3D+00 + Vector 16 Occ=0.000000D+00 E= 9.223628D-01 Symmetry=a1 + MO Center= 5.9D-18, -5.2D-18, -6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.009478 2 C pz 24 -0.967860 2 C pz - 6 0.528244 1 O s 17 0.503415 2 C s - 5 0.318187 1 O pz 2 -0.243879 1 O s - 9 0.236040 1 O pz 21 -0.196425 2 C s + 20 1.010391 2 C pz 24 -0.967728 2 C pz + 6 0.530110 1 O s 17 0.500557 2 C s + 5 0.316193 1 O pz 2 -0.247776 1 O s + 9 0.241897 1 O pz 21 -0.182936 2 C s - Vector 17 Occ=0.000000D+00 E= 1.143016D+00 Symmetry=a1 - MO Center= 1.2D-16, 8.8D-17, 6.1D-01, r^2= 2.4D+00 + Vector 17 Occ=0.000000D+00 E= 1.144927D+00 Symmetry=a1 + MO Center= 5.0D-17, 1.1D-16, 6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.677875 1 O s 21 1.390058 2 C s - 2 -0.918204 1 O s 24 -0.644475 2 C pz - 9 0.531044 1 O pz 5 -0.503668 1 O pz - 17 -0.461780 2 C s 15 -0.411268 1 O dzz - 31 -0.326007 3 H s 33 -0.326007 4 H s + 6 1.665071 1 O s 21 1.377841 2 C s + 2 -0.913620 1 O s 24 -0.632768 2 C pz + 9 0.536344 1 O pz 5 -0.506758 1 O pz + 17 -0.456540 2 C s 15 -0.411288 1 O dzz + 31 -0.326994 3 H s 33 -0.326994 4 H s - Vector 18 Occ=0.000000D+00 E= 1.151211D+00 Symmetry=e - MO Center= -9.2D-02, 3.2D-01, -8.2D-01, r^2= 1.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.152944D+00 Symmetry=e + MO Center= -2.9D-01, -1.5D-01, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.308341 4 H s 32 1.291675 3 H s - 22 -1.172384 2 C px 18 0.830587 2 C px - 33 0.692028 4 H s 31 -0.683213 3 H s - 23 -0.300230 2 C py 27 0.245602 2 C dxz - 19 0.212701 2 C py 26 -0.211737 2 C dxy + 34 1.401050 4 H s 36 -1.161852 5 H s + 22 0.979329 2 C px 33 -0.742581 4 H s + 23 -0.706766 2 C py 18 -0.694910 2 C px + 35 0.615802 5 H s 19 0.501505 2 C py + 32 -0.239198 3 H s 27 -0.204696 2 C dxz - Vector 19 Occ=0.000000D+00 E= 1.151211D+00 Symmetry=e - MO Center= 9.2D-02, -3.2D-01, -8.2D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.152944D+00 Symmetry=e + MO Center= 2.9D-01, 1.5D-01, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.501120 5 H s 23 1.172384 2 C py - 19 -0.830587 2 C py 35 -0.793996 5 H s - 32 -0.764993 3 H s 34 -0.736127 4 H s - 31 0.404632 3 H s 33 0.389364 4 H s - 22 -0.300230 2 C px 29 -0.245602 2 C dyz + 32 1.479692 3 H s 23 -0.979329 2 C py + 36 -0.946998 5 H s 31 -0.784262 3 H s + 22 -0.706766 2 C px 19 0.694910 2 C py + 34 -0.532695 4 H s 18 0.501505 2 C px + 35 0.501925 5 H s 33 0.282337 4 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20994892 + x = 0.00000000 y = 0.00000000 z = 0.20846444 moments of inertia (a.u.) ------------------ - 64.680404839162 0.000000000000 0.000000000000 - 0.000000000000 64.680404839163 0.000000000000 - 0.000000000000 0.000000000000 10.958426468656 + 64.522935250509 0.000000000000 0.000000000000 + 0.000000000000 64.522935250509 0.000000000000 + 0.000000000000 0.000000000000 10.976458327942 Mulliken analysis of the total density -------------------------------------- @@ -2753,10 +2751,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 9.02 2.00 0.85 2.85 1.05 2.26 0.01 - 2 C 6 6.06 2.00 0.63 1.94 0.55 0.83 0.12 - 3 H 1 0.97 0.54 0.43 - 4 H 1 0.97 0.54 0.43 - 5 H 1 0.97 0.54 0.43 + 2 C 6 6.05 2.00 0.63 1.93 0.54 0.82 0.12 + 3 H 1 0.98 0.54 0.43 + 4 H 1 0.98 0.54 0.43 + 5 H 1 0.98 0.54 0.43 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -2767,21 +2765,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.411256 0.000000 0.422944 + 1 0 0 1 -1.397184 0.000000 0.401383 - 2 2 0 0 -11.469394 0.000000 5.436671 + 2 2 0 0 -11.485782 0.000000 5.445617 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.469394 0.000000 5.436671 + 2 0 2 0 -11.485782 0.000000 5.445617 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.296791 0.000000 35.698486 + 2 0 0 2 -14.333015 0.000000 35.599980 Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-9.9D-07 hess= 1.3D-06 energy= -114.513386 mode=bracket - new step= 0.37 predicted energy= -114.513387 + step= 1.00 grad=-1.9D-07 hess= 3.6D-08 energy= -114.511943 mode=downhill + new step= 2.70 predicted energy= -114.511943 -------- Step 3 @@ -2795,11 +2793,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.80819274 - 2 c 6.0000 0.00000000 0.00000000 -0.53586121 - 3 h 1.0000 0.71229728 0.71229728 -1.00876106 - 4 h 1.0000 -0.97301619 0.26071890 -1.00876106 - 5 h 1.0000 0.26071890 -0.97301619 -1.00876106 + 1 o 8.0000 0.00000000 0.00000000 0.80608007 + 2 c 6.0000 0.00000000 0.00000000 -0.53552691 + 3 h 1.0000 0.71328603 0.71328603 -1.00816827 + 4 h 1.0000 -0.97436684 0.26108081 -1.00816827 + 5 h 1.0000 0.26108081 -0.97436684 -1.00816827 Atomic Mass ----------- @@ -2809,13 +2807,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.4810199300 + Effective nuclear repulsion energy (a.u.) 34.5103104188 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4234714594 + 0.0000000000 0.0000000000 0.3986836154 Symmetry information -------------------- @@ -2840,7 +2838,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -2853,24 +2851,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.52726282 1.720 - 2 0.00000000 0.00000000 -1.01263085 2.000 - 3 1.34604669 1.34604669 -1.90628199 1.300 - 4 -1.83873397 0.49268728 -1.90628199 1.300 - 5 0.49268728 -1.83873397 -1.90628199 1.300 + 1 0.00000000 0.00000000 1.52327046 1.720 + 2 0.00000000 0.00000000 -1.01199912 2.000 + 3 1.34791515 1.34791515 -1.90516178 1.300 + 4 -1.84128633 0.49337119 -1.90516178 1.300 + 5 0.49337119 -1.84128633 -1.90516178 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 300 ) 300 - 3 ( 15, 205 ) 205 - 4 ( 15, 200 ) 200 - 5 ( 15, 200 ) 200 - number of -cosmo- surface points = 98 - molecular surface = 66.641 angstrom**2 - molecular volume = 37.596 angstrom**3 - G(cav/disp) = 1.193 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 244 ) 244 + 3 ( 15, 185 ) 185 + 4 ( 11, 177 ) 177 + 5 ( 11, 177 ) 177 + number of -cosmo- surface points = 86 + molecular surface = 57.496 angstrom**2 + molecular volume = 32.249 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -2886,8 +2884,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2909,7 +2907,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 7.2s + Forming initial guess at 7.0s Loading old vectors from job with title : @@ -2932,7 +2930,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 7.2s + Starting SCF solution at 7.0s @@ -2949,9 +2947,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 6.630D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -2960,37 +2958,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3786452823 1.67D-01 7.12D-02 3.1 - 2 -114.3831781950 7.40D-03 2.87D-03 3.1 - 3 -114.3831851541 1.88D-05 6.21D-06 3.2 + 1 -114.3789694739 1.64D-01 7.02D-02 3.0 + 2 -114.3833027021 7.14D-03 2.98D-03 3.0 + 3 -114.3833091560 1.75D-05 6.36D-06 3.0 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5095624634 1.38D-01 5.65D-02 3.2 - 2 -114.5132282265 2.87D-02 1.38D-02 3.3 - 3 -114.5133806791 5.63D-03 2.72D-03 3.4 - 4 -114.5133863153 1.08D-03 4.96D-04 3.4 - 5 -114.5133865160 2.04D-04 9.51D-05 3.5 - 6 -114.5133865290 3.85D-05 1.85D-05 3.5 + 1 -114.5082989631 1.36D-01 5.92D-02 3.1 + 2 -114.5117957758 2.79D-02 1.34D-02 3.1 + 3 -114.5119377390 5.38D-03 2.58D-03 3.2 + 4 -114.5119428193 1.01D-03 4.63D-04 3.3 + 5 -114.5119429812 1.88D-04 8.71D-05 3.3 + 6 -114.5119429779 3.51D-05 1.67D-05 3.4 COSMO solvation results ----------------------- - gas phase energy = -114.3831851541 - sol phase energy = -114.5133865290 - (electrostatic) solvation energy = 0.1302013749 ( 81.70 kcal/mol) + gas phase energy = -114.3833091560 + sol phase energy = -114.5119429779 + (electrostatic) solvation energy = 0.1286338219 ( 80.72 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.513386528988 - One-electron energy = -234.971593572517 - Two-electron energy = 81.691910316548 - Nuclear repulsion energy = 34.481019930027 + Total SCF energy = -114.511942977877 + One-electron energy = -234.941945789077 + Two-electron energy = 81.700981543369 + Nuclear repulsion energy = 34.510310418813 - Time for solution = 0.5s + Time for solution = 0.4s @@ -3012,196 +3010,189 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.3920 - 2 -11.2164 - 3 -1.1910 - 4 -0.8245 - 5 -0.5389 - 6 -0.5389 - 7 -0.4759 - 8 -0.3081 - 9 -0.3081 - 10 0.2817 - 11 0.3681 - 12 0.3681 - 13 0.4192 - 14 0.8191 - 15 0.8191 - 16 0.9174 - 17 1.1430 - 18 1.1514 - 19 1.1514 + 1 -20.3888 + 2 -11.2148 + 3 -1.1888 + 4 -0.8213 + 5 -0.5362 + 6 -0.5362 + 7 -0.4739 + 8 -0.3049 + 9 -0.3049 + 10 0.2830 + 11 0.3698 + 12 0.3698 + 13 0.4224 + 14 0.8227 + 15 0.8227 + 16 0.9223 + 17 1.1447 + 18 1.1527 + 19 1.1527 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000D+00 E=-1.121643D+01 Symmetry=a1 - MO Center= 1.0D-20, -3.4D-21, -5.4D-01, r^2= 2.7D-02 + Vector 2 Occ=2.000000D+00 E=-1.121476D+01 Symmetry=a1 + MO Center= -3.0D-21, 0.0D+00, -5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.995822 2 C s + 16 0.995825 2 C s - Vector 3 Occ=2.000000D+00 E=-1.191016D+00 Symmetry=a1 - MO Center= -7.6D-19, 0.0D+00, 4.7D-01, r^2= 6.4D-01 + Vector 3 Occ=2.000000D+00 E=-1.188836D+00 Symmetry=a1 + MO Center= 4.1D-19, -5.3D-18, 4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.436650 1 O s 2 0.422089 1 O s - 1 -0.195852 1 O s 17 0.188850 2 C s + 6 0.435652 1 O s 2 0.422123 1 O s + 1 -0.195786 1 O s 17 0.189700 2 C s - Vector 4 Occ=2.000000D+00 E=-8.245250D-01 Symmetry=a1 - MO Center= -8.7D-19, -1.0D-17, -6.0D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-8.213404D-01 Symmetry=a1 + MO Center= 2.7D-17, 2.1D-17, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.313595 2 C s 6 0.304385 1 O s - 17 -0.305192 2 C s 2 0.190772 1 O s - 20 0.167615 2 C pz 16 0.158286 2 C s + 21 -0.311579 2 C s 17 -0.305114 2 C s + 6 0.303536 1 O s 2 0.190759 1 O s + 20 0.168015 2 C pz 16 0.158042 2 C s - Vector 5 Occ=2.000000D+00 E=-5.389325D-01 Symmetry=e - MO Center= -1.5D-01, -1.1D-01, -4.5D-01, r^2= 1.5D+00 + Vector 5 Occ=2.000000D+00 E=-5.362371D-01 Symmetry=e + MO Center= 6.9D-02, -1.7D-01, -4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.297998 2 C px 19 -0.254427 2 C py - 33 -0.206444 4 H s 34 -0.193975 4 H s - 3 0.189857 1 O px 35 0.188462 5 H s - 36 0.177079 5 H s 4 -0.162098 1 O py + 19 0.383542 2 C py 4 0.244604 1 O py + 35 -0.228480 5 H s 36 -0.216749 5 H s + 23 0.187668 2 C py 8 0.165853 1 O py - Vector 6 Occ=2.000000D+00 E=-5.389325D-01 Symmetry=e - MO Center= 1.5D-01, 1.1D-01, -4.5D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-5.362371D-01 Symmetry=e + MO Center= -6.9D-02, 1.7D-01, -4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.297998 2 C py 18 0.254427 2 C px - 31 0.227999 3 H s 32 0.214228 3 H s - 4 0.189857 1 O py 3 0.162098 1 O px + 18 0.383542 2 C px 3 0.244604 1 O px + 33 -0.204371 4 H s 34 -0.193877 4 H s + 31 0.191369 3 H s 22 0.187668 2 C px + 32 0.181543 3 H s 7 0.165853 1 O px - Vector 7 Occ=2.000000D+00 E=-4.758551D-01 Symmetry=a1 - MO Center= 1.7D-18, 1.7D-18, 5.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-4.739344D-01 Symmetry=a1 + MO Center= 3.0D-18, 1.0D-17, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.469584 1 O pz 20 -0.361531 2 C pz - 6 0.348902 1 O s 9 0.340742 1 O pz + 5 0.469740 1 O pz 20 -0.361368 2 C pz + 6 0.349485 1 O s 9 0.341119 1 O pz - Vector 8 Occ=2.000000D+00 E=-3.081126D-01 Symmetry=e - MO Center= 2.5D-02, 9.5D-02, 3.7D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-3.049328D-01 Symmetry=e + MO Center= -5.3D-02, 8.4D-02, 3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.470989 1 O px 7 0.439905 1 O px - 32 -0.283457 3 H s 4 0.270887 1 O py - 8 0.253009 1 O py 34 0.207941 4 H s - 31 -0.170081 3 H s + 3 0.539972 1 O px 7 0.504136 1 O px + 34 0.275377 4 H s 32 -0.231068 3 H s + 33 0.164016 4 H s 18 -0.150692 2 C px - Vector 9 Occ=2.000000D+00 E=-3.081126D-01 Symmetry=e - MO Center= -2.5D-02, -9.5D-02, 3.7D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-3.049328D-01 Symmetry=e + MO Center= 5.3D-02, -8.4D-02, 3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.470989 1 O py 8 0.439905 1 O py - 36 0.283708 5 H s 3 -0.270887 1 O px - 7 -0.253009 1 O px 34 -0.207253 4 H s - 35 0.170232 5 H s + 4 0.539972 1 O py 8 0.504136 1 O py + 36 0.292396 5 H s 32 -0.184570 3 H s + 35 0.174153 5 H s 19 -0.150692 2 C py - Vector 10 Occ=0.000000D+00 E= 2.817142D-01 Symmetry=a1 - MO Center= 5.0D-16, 3.3D-16, -1.1D+00, r^2= 3.5D+00 + Vector 10 Occ=0.000000D+00 E= 2.830279D-01 Symmetry=a1 + MO Center= 2.5D-16, 5.6D-16, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.425979 2 C s 32 -1.235700 3 H s - 34 -1.235700 4 H s 36 -1.235700 5 H s - 24 -0.857137 2 C pz 20 -0.176964 2 C pz + 21 2.430551 2 C s 32 -1.234511 3 H s + 34 -1.234511 4 H s 36 -1.234511 5 H s + 24 -0.847900 2 C pz 20 -0.177897 2 C pz - Vector 11 Occ=0.000000D+00 E= 3.681308D-01 Symmetry=e - MO Center= 3.4D-01, 3.0D-01, -9.5D-01, r^2= 3.0D+00 + Vector 11 Occ=0.000000D+00 E= 3.697502D-01 Symmetry=e + MO Center= -2.7D-01, 3.7D-01, -9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.857253 3 H s 23 -1.070746 2 C py - 22 -1.017016 2 C px 36 -0.970020 5 H s - 34 -0.887232 4 H s 19 -0.274053 2 C py - 18 -0.260301 2 C px 8 0.246304 1 O py - 7 0.233945 1 O px + 34 1.748318 4 H s 22 1.471542 2 C px + 32 -1.411276 3 H s 18 0.377737 2 C px + 7 -0.340345 1 O px 36 -0.337042 5 H s - Vector 12 Occ=0.000000D+00 E= 3.681308D-01 Symmetry=e - MO Center= -3.4D-01, -3.0D-01, -9.5D-01, r^2= 3.0D+00 + Vector 12 Occ=0.000000D+00 E= 3.697502D-01 Symmetry=e + MO Center= 2.7D-01, -3.7D-01, -9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.632327 4 H s 36 -1.584529 5 H s - 22 1.070746 2 C px 23 -1.017016 2 C py - 18 0.274053 2 C px 19 -0.260301 2 C py - 7 -0.246304 1 O px 8 0.233945 1 O py + 36 1.824193 5 H s 23 1.471542 2 C py + 32 -1.203984 3 H s 34 -0.620209 4 H s + 19 0.377737 2 C py 8 -0.340345 1 O py - Vector 13 Occ=0.000000D+00 E= 4.191734D-01 Symmetry=a1 - MO Center= -5.2D-18, -4.1D-17, -5.9D-01, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 4.223721D-01 Symmetry=a1 + MO Center= 1.4D-16, 1.0D-16, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.832370 1 O s 24 -1.770131 2 C pz - 21 -1.607344 2 C s 9 -0.989681 1 O pz - 5 -0.196974 1 O pz + 6 1.843973 1 O s 24 -1.778238 2 C pz + 21 -1.605793 2 C s 9 -0.991256 1 O pz + 5 -0.194686 1 O pz - Vector 14 Occ=0.000000D+00 E= 8.191231D-01 Symmetry=e - MO Center= -1.9D-01, 4.0D-02, -5.1D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 8.227409D-01 Symmetry=e + MO Center= 1.3D-01, -1.5D-01, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.594611 2 C py 19 -0.711735 2 C py - 22 0.476081 2 C px 31 -0.439687 3 H s - 35 0.425530 5 H s 32 -0.287745 3 H s - 36 0.278480 5 H s 8 -0.255699 1 O py - 18 -0.212493 2 C px 4 -0.164069 1 O py + 22 1.666762 2 C px 18 -0.742910 2 C px + 33 0.477917 4 H s 31 -0.365270 3 H s + 34 0.315029 4 H s 7 -0.268917 1 O px + 32 -0.240775 3 H s 3 -0.169603 1 O px - Vector 15 Occ=0.000000D+00 E= 8.191231D-01 Symmetry=e - MO Center= 1.9D-01, -4.0D-02, -5.1D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 8.227409D-01 Symmetry=e + MO Center= -1.3D-01, 1.5D-01, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.594611 2 C px 18 -0.711735 2 C px - 33 0.499533 4 H s 23 -0.476081 2 C py - 34 0.326910 4 H s 35 -0.262027 5 H s - 7 -0.255699 1 O px 31 -0.237506 3 H s - 19 0.212493 2 C py 36 -0.171479 5 H s + 23 1.666762 2 C py 19 -0.742910 2 C py + 35 0.486815 5 H s 31 -0.340963 3 H s + 36 0.320893 5 H s 8 -0.268917 1 O py + 32 -0.224752 3 H s 4 -0.169603 1 O py - Vector 16 Occ=0.000000D+00 E= 9.173939D-01 Symmetry=a1 - MO Center= -6.9D-18, -1.9D-17, -7.2D-02, r^2= 1.3D+00 + Vector 16 Occ=0.000000D+00 E= 9.223101D-01 Symmetry=a1 + MO Center= -1.1D-17, -8.2D-18, -7.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.009435 2 C pz 24 -0.968845 2 C pz - 6 0.529118 1 O s 17 0.503135 2 C s - 5 0.318368 1 O pz 2 -0.243642 1 O s - 9 0.234751 1 O pz 21 -0.197191 2 C s + 20 1.010515 2 C pz 24 -0.967548 2 C pz + 6 0.530069 1 O s 17 0.500393 2 C s + 5 0.316181 1 O pz 2 -0.247756 1 O s + 9 0.241859 1 O pz 21 -0.183238 2 C s - Vector 17 Occ=0.000000D+00 E= 1.142977D+00 Symmetry=a1 - MO Center= 3.3D-17, 1.6D-16, 6.1D-01, r^2= 2.4D+00 + Vector 17 Occ=0.000000D+00 E= 1.144727D+00 Symmetry=a1 + MO Center= 1.8D-16, 2.0D-16, 6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.678394 1 O s 21 1.392792 2 C s - 2 -0.918619 1 O s 24 -0.644925 2 C pz - 9 0.530333 1 O pz 5 -0.503176 1 O pz - 17 -0.462811 2 C s 15 -0.411205 1 O dzz - 31 -0.326039 3 H s 33 -0.326039 4 H s + 6 1.664199 1 O s 21 1.374810 2 C s + 2 -0.913416 1 O s 24 -0.631324 2 C pz + 9 0.535446 1 O pz 5 -0.505826 1 O pz + 17 -0.455357 2 C s 15 -0.411095 1 O dzz + 31 -0.328292 3 H s 33 -0.328292 4 H s - Vector 18 Occ=0.000000D+00 E= 1.151411D+00 Symmetry=e - MO Center= 1.5D-02, 3.3D-01, -8.2D-01, r^2= 1.8D+00 + Vector 18 Occ=0.000000D+00 E= 1.152741D+00 Symmetry=e + MO Center= -2.4D-01, 2.2D-01, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.400206 3 H s 34 -1.169589 4 H s - 22 -1.107604 2 C px 18 0.784605 2 C px - 31 -0.740371 3 H s 33 0.618430 4 H s - 23 -0.489324 2 C py 19 0.346627 2 C py - 27 0.231928 2 C dxz 26 -0.229517 2 C dxy + 34 1.454746 4 H s 22 1.207133 2 C px + 32 -1.038732 3 H s 18 -0.856544 2 C px + 33 -0.771340 4 H s 31 0.550760 3 H s + 36 -0.416014 5 H s 27 -0.252199 2 C dxz + 35 0.220580 5 H s 12 0.189107 1 O dxz - Vector 19 Occ=0.000000D+00 E= 1.151411D+00 Symmetry=e - MO Center= -1.5D-02, -3.3D-01, -8.2D-01, r^2= 1.8D+00 + Vector 19 Occ=0.000000D+00 E= 1.152741D+00 Symmetry=e + MO Center= 2.4D-01, -2.2D-01, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.483672 5 H s 23 1.107604 2 C py - 34 -0.941556 4 H s 19 -0.784605 2 C py - 35 -0.784504 5 H s 32 -0.542116 3 H s - 33 0.497856 4 H s 22 -0.489324 2 C px - 18 0.346627 2 C px 31 0.286648 3 H s + 36 1.439610 5 H s 23 1.207133 2 C py + 32 -1.080084 3 H s 19 -0.856544 2 C py + 35 -0.763315 5 H s 31 0.572686 3 H s + 34 -0.359527 4 H s 29 -0.252199 2 C dyz + 33 0.190629 4 H s 14 0.189107 1 O dyz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20998080 + x = 0.00000000 y = 0.00000000 z = 0.20827569 moments of inertia (a.u.) ------------------ - 64.711126209596 0.000000000000 0.000000000000 - 0.000000000000 64.711126209596 0.000000000000 - 0.000000000000 0.000000000000 10.956116132875 + 64.525410178177 0.000000000000 0.000000000000 + 0.000000000000 64.525410178177 0.000000000000 + 0.000000000000 0.000000000000 10.986553730456 Mulliken analysis of the total density -------------------------------------- @@ -3209,10 +3200,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 9.02 2.00 0.85 2.85 1.05 2.26 0.01 - 2 C 6 6.06 2.00 0.63 1.94 0.55 0.83 0.12 - 3 H 1 0.97 0.54 0.43 - 4 H 1 0.97 0.54 0.43 - 5 H 1 0.97 0.54 0.43 + 2 C 6 6.05 2.00 0.63 1.93 0.54 0.82 0.12 + 3 H 1 0.98 0.54 0.43 + 4 H 1 0.98 0.54 0.43 + 5 H 1 0.98 0.54 0.43 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -3223,14 +3214,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.412968 0.000000 0.423471 + 1 0 0 1 -1.396733 0.000000 0.398684 - 2 2 0 0 -11.467834 0.000000 5.435525 + 2 2 0 0 -11.486482 0.000000 5.450626 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.467834 0.000000 5.435525 + 2 0 2 0 -11.486482 0.000000 5.450626 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.296334 0.000000 35.714514 + 2 0 0 2 -14.334078 0.000000 35.596601 Parallel integral file used 4 records with 0 large values @@ -3249,23 +3240,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.527263 0.000000 0.000000 0.000315 - 2 c 0.000000 0.000000 -1.012631 0.000000 0.000000 -0.000430 - 3 h 1.346047 1.346047 -1.906282 -0.000055 -0.000055 0.000038 - 4 h -1.838734 0.492687 -1.906282 0.000076 -0.000020 0.000038 - 5 h 0.492687 -1.838734 -1.906282 -0.000020 0.000076 0.000038 + 1 o 0.000000 0.000000 1.523270 0.000000 0.000000 0.000041 + 2 c 0.000000 0.000000 -1.011999 0.000000 0.000000 0.000007 + 3 h 1.347915 1.347915 -1.905162 0.000160 0.000160 -0.000016 + 4 h -1.841286 0.493371 -1.905162 -0.000219 0.000059 -0.000016 + 5 h 0.493371 -1.841286 -1.905162 0.000059 -0.000219 -0.000016 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.18 | + | CPU | 0.02 | 0.19 | ---------------------------------------- - | WALL | 0.03 | 0.18 | + | WALL | 0.03 | 0.19 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.51338653 1.5D-08 0.00032 0.00011 0.00011 0.00028 8.4 +@ 3 -114.51194298 3.5D-08 0.00021 0.00012 0.00065 0.00134 8.3 ok ok ok ok @@ -3277,16 +3268,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.34405 0.00032 - 2 Stretch 2 3 1.11282 -0.00009 - 3 Stretch 2 4 1.11282 -0.00009 - 4 Stretch 2 5 1.11282 -0.00009 - 5 Bend 1 2 3 115.14789 0.00000 - 6 Bend 1 2 4 115.14789 0.00000 - 7 Bend 1 2 5 115.14789 0.00000 - 8 Bend 3 2 4 103.24517 0.00000 - 9 Bend 3 2 5 103.24517 0.00000 - 10 Bend 4 2 5 103.24517 0.00000 + 1 Stretch 1 2 1.34161 0.00004 + 2 Stretch 2 3 1.11398 0.00021 + 3 Stretch 2 4 1.11398 0.00021 + 4 Stretch 2 5 1.11398 0.00021 + 5 Bend 1 2 3 115.10529 -0.00004 + 6 Bend 1 2 4 115.10529 -0.00004 + 7 Bend 1 2 5 115.10529 -0.00004 + 8 Bend 3 2 4 103.29565 0.00004 + 9 Bend 3 2 5 103.29565 0.00004 + 10 Bend 4 2 5 103.29565 0.00004 ---------------------- @@ -3296,7 +3287,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.51338653 1.5D-08 0.00032 0.00011 0.00011 0.00028 8.4 +@ 3 -114.51194298 3.5D-08 0.00021 0.00012 0.00065 0.00134 8.3 ok ok ok ok @@ -3308,16 +3299,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.34405 0.00032 - 2 Stretch 2 3 1.11282 -0.00009 - 3 Stretch 2 4 1.11282 -0.00009 - 4 Stretch 2 5 1.11282 -0.00009 - 5 Bend 1 2 3 115.14789 0.00000 - 6 Bend 1 2 4 115.14789 0.00000 - 7 Bend 1 2 5 115.14789 0.00000 - 8 Bend 3 2 4 103.24517 0.00000 - 9 Bend 3 2 5 103.24517 0.00000 - 10 Bend 4 2 5 103.24517 0.00000 + 1 Stretch 1 2 1.34161 0.00004 + 2 Stretch 2 3 1.11398 0.00021 + 3 Stretch 2 4 1.11398 0.00021 + 4 Stretch 2 5 1.11398 0.00021 + 5 Bend 1 2 3 115.10529 -0.00004 + 6 Bend 1 2 4 115.10529 -0.00004 + 7 Bend 1 2 5 115.10529 -0.00004 + 8 Bend 3 2 4 103.29565 0.00004 + 9 Bend 3 2 5 103.29565 0.00004 + 10 Bend 4 2 5 103.29565 0.00004 @@ -3328,11 +3319,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.80819274 - 2 c 6.0000 0.00000000 0.00000000 -0.53586121 - 3 h 1.0000 0.71229728 0.71229728 -1.00876106 - 4 h 1.0000 -0.97301619 0.26071890 -1.00876106 - 5 h 1.0000 0.26071890 -0.97301619 -1.00876106 + 1 o 8.0000 0.00000000 0.00000000 0.80608007 + 2 c 6.0000 0.00000000 0.00000000 -0.53552691 + 3 h 1.0000 0.71328603 0.71328603 -1.00816827 + 4 h 1.0000 -0.97436684 0.26108081 -1.00816827 + 5 h 1.0000 0.26108081 -0.97436684 -1.00816827 Atomic Mass ----------- @@ -3342,13 +3333,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.4810199300 + Effective nuclear repulsion energy (a.u.) 34.5103104188 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4234714594 + 0.0000000000 0.0000000000 0.3986836154 Symmetry information -------------------- @@ -3375,26 +3366,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.34405 -0.00936 - 2 Stretch 2 3 1.11282 0.01186 - 3 Stretch 2 4 1.11282 0.01186 - 4 Stretch 2 5 1.11282 0.01186 - 5 Bend 1 2 3 115.14789 1.82991 - 6 Bend 1 2 4 115.14789 1.82991 - 7 Bend 1 2 5 115.14789 1.82991 - 8 Bend 3 2 4 103.24517 -2.12021 - 9 Bend 3 2 5 103.24517 -2.12021 - 10 Bend 4 2 5 103.24517 -2.12021 + 1 Stretch 1 2 1.34161 -0.01180 + 2 Stretch 2 3 1.11398 0.01302 + 3 Stretch 2 4 1.11398 0.01302 + 4 Stretch 2 5 1.11398 0.01302 + 5 Bend 1 2 3 115.10529 1.78731 + 6 Bend 1 2 4 115.10529 1.78731 + 7 Bend 1 2 5 115.10529 1.78731 + 8 Bend 3 2 4 103.29565 -2.06973 + 9 Bend 3 2 5 103.29565 -2.06973 + 10 Bend 4 2 5 103.29565 -2.06973 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 c | 1 o | 2.53989 | 1.34405 - 3 h | 2 c | 2.10293 | 1.11282 - 4 h | 2 c | 2.10293 | 1.11282 - 5 h | 2 c | 2.10293 | 1.11282 + 2 c | 1 o | 2.53527 | 1.34161 + 3 h | 2 c | 2.10511 | 1.11398 + 4 h | 2 c | 2.10511 | 1.11398 + 5 h | 2 c | 2.10511 | 1.11398 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== @@ -3406,12 +3397,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 1 o | 2 c | 3 h | 115.15 - 1 o | 2 c | 4 h | 115.15 - 1 o | 2 c | 5 h | 115.15 - 3 h | 2 c | 4 h | 103.25 - 3 h | 2 c | 5 h | 103.25 - 4 h | 2 c | 5 h | 103.25 + 1 o | 2 c | 3 h | 115.11 + 1 o | 2 c | 4 h | 115.11 + 1 o | 2 c | 5 h | 115.11 + 3 h | 2 c | 4 h | 103.30 + 3 h | 2 c | 5 h | 103.30 + 4 h | 2 c | 5 h | 103.30 ------------------------------------------------------------------------------ number of included internuclear angles: 6 ============================================================================== @@ -3419,7 +3410,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 3.7s wall: 7.4s + Task times cpu: 3.6s wall: 7.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3430,10 +3421,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 4064 4064 4.42e+04 8920 2.40e+04 0 0 0 -number of processes/call 1.32e+00 1.44e+00 1.13e+00 0.00e+00 0.00e+00 -bytes total: 3.41e+07 1.81e+07 1.30e+07 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 7.62e+06 1.66e+06 3.54e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 4052 4052 4.29e+04 8911 2.43e+04 0 0 0 +number of processes/call 1.33e+00 1.44e+00 1.13e+00 0.00e+00 0.00e+00 +bytes total: 3.38e+07 1.80e+07 1.29e+07 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 7.65e+06 1.66e+06 3.68e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 87136 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -3443,11 +3434,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 20 32 + maximum number of blocks 23 32 current total bytes 0 0 - maximum total bytes 1064024 31113784 - maximum total K-bytes 1065 31114 - maximum total M-bytes 2 32 + maximum total bytes 1069912 32696368 + maximum total K-bytes 1070 32697 + maximum total M-bytes 2 33 NWChem Input Module @@ -3472,19 +3463,19 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, - R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 3.7s wall: 8.4s + Total times cpu: 3.6s wall: 8.3s diff --git a/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out b/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out index ca0a801a1b..0215b2d635 100644 --- a/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out +++ b/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out @@ -31,6 +31,9 @@ end cosmo minbem 2 maxbem 4 + # ifscrn 1: do not correct the total surface charge + # this improves the convergence of the geometry + # optimization significantly ifscrn 1 end @@ -76,17 +79,17 @@ task scf optimize --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-trunk/QA/../bin/LINUX64/nwchem - date = Thu Aug 23 11:45:02 2012 + program = /home/d3y133/nwchem-releases/nwchem-6.3/QA/../bin/LINUX64/nwchem + date = Tue Mar 19 13:49:38 2013 - compiled = Thu_Aug_23_09:22:11_2012 - source = /home/d3y133/nwchem-dev/nwchem-trunk - nwchem branch = Development - nwchem revision = 22762:22768M - ga revision = 10078M + compiled = Tue_Mar_19_13:27:07_2013 + source = /home/d3y133/nwchem-releases/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23849 + ga revision = 10277 input = cosmo_h3co_ecp.nw prefix = h3co_dat. - data base = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.db + data base = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.db status = startup nproc = 4 time left = -1s @@ -107,8 +110,8 @@ task scf optimize Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir @@ -234,7 +237,7 @@ task scf optimize library name resolved from: environment - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -294,7 +297,7 @@ task scf optimize library name resolved from: environment - library file name is: + library file name is: **** WARNING Zero Coefficient **** on atom " c" @@ -431,7 +434,7 @@ task scf optimize -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 1.720 @@ -453,15 +456,15 @@ task scf optimize number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 301 ) 301 - 3 ( 15, 201 ) 201 - 4 ( 14, 195 ) 195 - 5 ( 14, 195 ) 195 - number of -cosmo- surface points = 96 - molecular surface = 66.255 angstrom**2 - molecular volume = 37.447 angstrom**3 - G(cav/disp) = 1.191 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 246 ) 246 + 3 ( 15, 181 ) 181 + 4 ( 11, 175 ) 175 + 5 ( 11, 175 ) 175 + number of -cosmo- surface points = 86 + molecular surface = 57.388 angstrom**2 + molecular volume = 32.239 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -478,7 +481,7 @@ task scf optimize charge = -1.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -552,9 +555,9 @@ task scf optimize #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 808 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -565,33 +568,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------------- --------- --------- -------- 1 -22.8521756376 8.22D-01 4.41D-01 0.1 2 -22.9031813836 1.71D-01 8.25D-02 0.1 - 3 -22.9057263968 9.64D-03 3.94D-03 0.1 + 3 -22.9057263968 9.64D-03 3.69D-03 0.1 4 -22.9057432440 4.79D-05 2.23D-05 0.1 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0366130064 1.63D-01 7.40D-02 0.1 - 2 -23.0416224149 3.06D-02 1.52D-02 0.2 - 3 -23.0418264210 5.82D-03 2.79D-03 0.2 - 4 -23.0418334733 1.07D-03 4.97D-04 0.3 - 5 -23.0418337106 1.97D-04 9.29D-05 0.3 - 6 -23.0418337367 3.64D-05 1.76D-05 0.3 + 1 -23.0356325084 1.61D-01 7.33D-02 0.1 + 2 -23.0405054054 3.00D-02 1.50D-02 0.2 + 3 -23.0407011487 5.64D-03 2.76D-03 0.2 + 4 -23.0407079994 1.04D-03 4.81D-04 0.2 + 5 -23.0407082275 1.90D-04 8.94D-05 0.3 + 6 -23.0407082114 3.48D-05 1.69D-05 0.3 COSMO solvation results ----------------------- gas phase energy = -22.9057432440 - sol phase energy = -23.0418337367 - (electrostatic) solvation energy = 0.1360904927 ( 85.40 kcal/mol) + sol phase energy = -23.0407082114 + (electrostatic) solvation energy = 0.1349649675 ( 84.69 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.041833736712 - One-electron energy = -85.264444715122 - Two-electron energy = 38.289360858831 + Total SCF energy = -23.040708211446 + One-electron energy = -85.219299502794 + Two-electron energy = 38.280502113123 Nuclear repulsion energy = 20.693127128192 Time for solution = 0.3s @@ -616,179 +619,184 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -1.2305 - 2 -0.8480 - 3 -0.5599 - 4 -0.5599 - 5 -0.4871 - 6 -0.3287 - 7 -0.3287 - 8 0.2011 - 9 0.2198 - 10 0.2198 - 11 0.2933 - 12 0.3687 - 13 0.3687 - 14 0.4131 - 15 0.8239 - 16 0.8239 - 17 0.9087 + 1 -1.2280 + 2 -0.8466 + 3 -0.5580 + 4 -0.5580 + 5 -0.4853 + 6 -0.3266 + 7 -0.3266 + 8 0.2015 + 9 0.2213 + 10 0.2213 + 11 0.2944 + 12 0.3700 + 13 0.3700 + 14 0.4150 + 15 0.8257 + 16 0.8257 + 17 0.9106 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000D+00 E=-1.230487D+00 Symmetry=a1 - MO Center= 3.6D-18, 2.6D-18, 4.4D-01, r^2= 6.3D-01 + Vector 1 Occ=2.000000D+00 E=-1.227961D+00 Symmetry=a1 + MO Center= -6.5D-19, -4.3D-19, 4.4D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.440190 1 O s 1 -0.391892 1 O s - 12 -0.242570 2 C s + 2 0.440068 1 O s 1 -0.391972 1 O s + 12 -0.243078 2 C s - Vector 2 Occ=2.000000D+00 E=-8.480152D-01 Symmetry=a1 - MO Center= -5.5D-17, 1.3D-16, -5.8D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.465872D-01 Symmetry=a1 + MO Center= -9.1D-18, -4.2D-17, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.420831 2 C s 2 0.286866 1 O s - 13 -0.199491 2 C s 1 -0.187641 1 O s - 16 -0.151249 2 C pz 20 -0.150100 3 H s - 22 -0.150100 4 H s 24 -0.150100 5 H s + 12 0.420477 2 C s 2 0.286038 1 O s + 13 -0.198272 2 C s 1 -0.187710 1 O s + 16 -0.151740 2 C pz 20 -0.150155 3 H s + 22 -0.150155 4 H s 24 -0.150155 5 H s - Vector 3 Occ=2.000000D+00 E=-5.599209D-01 Symmetry=e - MO Center= -1.7D-01, 1.6D-02, -4.4D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.580486D-01 Symmetry=e + MO Center= -9.4D-02, 1.4D-01, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.379044 2 C px 22 0.238454 4 H s - 3 -0.231604 1 O px 17 -0.195303 2 C px - 23 0.173807 4 H s 6 -0.153539 1 O px + 14 0.400966 2 C px 3 -0.243719 1 O px + 22 0.224164 4 H s 17 -0.204999 2 C px + 20 -0.186173 3 H s 23 0.164935 4 H s + 6 -0.161156 1 O px - Vector 4 Occ=2.000000D+00 E=-5.599209D-01 Symmetry=e - MO Center= 1.7D-01, -1.6D-02, -4.4D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.580486D-01 Symmetry=e + MO Center= 9.4D-02, -1.4D-01, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.379044 2 C py 4 -0.231604 1 O py - 20 -0.216400 3 H s 24 0.196614 5 H s - 18 -0.195303 2 C py 21 -0.157733 3 H s - 7 -0.153539 1 O py + 15 0.400966 2 C py 4 -0.243719 1 O py + 24 0.236908 5 H s 18 -0.204999 2 C py + 25 0.174311 5 H s 7 -0.161156 1 O py + 20 -0.151356 3 H s - Vector 5 Occ=2.000000D+00 E=-4.870562D-01 Symmetry=a1 - MO Center= 1.5D-16, -1.4D-17, 5.1D-01, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-4.853274D-01 Symmetry=a1 + MO Center= 8.7D-19, 1.2D-17, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.458759 1 O pz 16 0.372650 2 C pz - 8 0.351015 1 O pz 2 0.214665 1 O s + 5 0.458608 1 O pz 16 0.372511 2 C pz + 8 0.350983 1 O pz 2 0.214752 1 O s - Vector 6 Occ=2.000000D+00 E=-3.287310D-01 Symmetry=e - MO Center= -3.2D-02, 8.5D-02, 4.1D-01, r^2= 1.6D+00 + Vector 6 Occ=2.000000D+00 E=-3.265874D-01 Symmetry=e + MO Center= 1.2D-02, -8.9D-02, 4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.515486 1 O px 6 0.459880 1 O px - 23 0.261856 4 H s 21 -0.247847 3 H s - 14 0.163753 2 C px 9 0.161179 1 O px - 22 0.161001 4 H s 20 -0.152388 3 H s + 4 0.500635 1 O py 7 0.446140 1 O py + 25 0.294463 5 H s 24 0.180125 5 H s + 3 -0.168346 1 O px 23 -0.163213 4 H s + 10 0.156946 1 O py 15 0.157343 2 C py + 6 -0.150021 1 O px - Vector 7 Occ=2.000000D+00 E=-3.287310D-01 Symmetry=e - MO Center= 3.2D-02, -8.5D-02, 4.1D-01, r^2= 1.6D+00 + Vector 7 Occ=2.000000D+00 E=-3.265874D-01 Symmetry=e + MO Center= -1.2D-02, 8.9D-02, 4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.515486 1 O py 7 0.459880 1 O py - 25 0.294277 5 H s 24 0.180935 5 H s - 15 0.163753 2 C py 10 0.161179 1 O py - 21 -0.159271 3 H s + 3 0.500635 1 O px 6 0.446140 1 O px + 21 -0.264239 3 H s 23 0.245786 4 H s + 4 0.168346 1 O py 20 -0.161637 3 H s + 9 0.156946 1 O px 14 0.157343 2 C px + 7 0.150021 1 O py 22 0.150349 4 H s - Vector 8 Occ=0.000000D+00 E= 2.011296D-01 Symmetry=a1 - MO Center= 5.9D-17, 6.2D-17, 2.1D+00, r^2= 4.0D+00 + Vector 8 Occ=0.000000D+00 E= 2.015460D-01 Symmetry=a1 + MO Center= 4.8D-17, 4.5D-17, 2.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.433076 1 O pz 13 0.620234 2 C s - 2 -0.521910 1 O s 19 0.272339 2 C pz - 21 0.177643 3 H s 23 0.177643 4 H s - 25 0.177643 5 H s 8 -0.165883 1 O pz + 11 1.433464 1 O pz 13 0.619005 2 C s + 2 -0.521397 1 O s 19 0.271426 2 C pz + 21 0.177959 3 H s 23 0.177959 4 H s + 25 0.177959 5 H s 8 -0.166778 1 O pz - Vector 9 Occ=0.000000D+00 E= 2.198178D-01 Symmetry=e - MO Center= 8.6D-02, -1.9D-02, 9.2D-01, r^2= 6.0D+00 + Vector 9 Occ=0.000000D+00 E= 2.212542D-01 Symmetry=e + MO Center= 7.0D-03, -8.9D-02, 9.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.188779 1 O py 18 -0.581608 2 C py - 9 0.347546 1 O px 7 -0.304754 1 O py - 21 0.304555 3 H s 25 -0.296698 5 H s - 17 -0.170036 2 C px + 10 1.161763 1 O py 18 -0.572400 2 C py + 9 -0.428575 1 O px 25 -0.349856 5 H s + 7 -0.297260 1 O py 17 0.211158 2 C px + 23 0.202763 4 H s - Vector 10 Occ=0.000000D+00 E= 2.198178D-01 Symmetry=e - MO Center= -8.6D-02, 1.9D-02, 9.2D-01, r^2= 6.0D+00 + Vector 10 Occ=0.000000D+00 E= 2.212542D-01 Symmetry=e + MO Center= -7.0D-03, 8.9D-02, 9.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.188779 1 O px 17 -0.581608 2 C px - 10 -0.347546 1 O py 23 -0.347134 4 H s - 6 -0.304754 1 O px 25 0.180371 5 H s - 18 0.170036 2 C py 21 0.166763 3 H s + 9 1.161763 1 O px 17 -0.572400 2 C px + 10 0.428575 1 O py 21 0.319055 3 H s + 6 -0.297260 1 O px 23 -0.286914 4 H s + 18 -0.211158 2 C py - Vector 11 Occ=0.000000D+00 E= 2.933220D-01 Symmetry=a1 - MO Center= 8.3D-16, 3.3D-16, -8.5D-01, r^2= 3.7D+00 + Vector 11 Occ=0.000000D+00 E= 2.944086D-01 Symmetry=a1 + MO Center= 5.6D-16, 7.8D-16, -8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.514229 2 C s 21 -1.505812 3 H s - 23 -1.505812 4 H s 25 -1.505812 5 H s - 19 -1.223458 2 C pz 2 0.332594 1 O s - 12 -0.260868 2 C s 11 -0.216293 1 O pz - 16 0.202383 2 C pz + 13 2.527602 2 C s 21 -1.509874 3 H s + 23 -1.509874 4 H s 25 -1.509874 5 H s + 19 -1.216459 2 C pz 2 0.325165 1 O s + 12 -0.260549 2 C s 11 -0.219473 1 O pz + 16 0.202965 2 C pz - Vector 12 Occ=0.000000D+00 E= 3.686565D-01 Symmetry=e - MO Center= 1.1D-02, 3.0D-01, -8.0D-01, r^2= 3.4D+00 + Vector 12 Occ=0.000000D+00 E= 3.699579D-01 Symmetry=e + MO Center= 2.7D-01, -1.2D-01, -8.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.859890 3 H s 23 -1.562496 4 H s - 17 -1.461599 2 C px 18 -0.637322 2 C py - 6 0.388406 1 O px 14 0.302126 2 C px - 25 -0.297394 5 H s 9 -0.271879 1 O px - 7 0.169362 1 O py 3 0.156461 1 O px + 25 1.802574 5 H s 21 -1.646410 3 H s + 18 1.565461 2 C py 7 -0.417457 1 O py + 15 -0.324735 2 C py 10 0.294329 1 O py + 17 0.290587 2 C px 4 -0.167972 1 O py + 23 -0.156164 4 H s - Vector 13 Occ=0.000000D+00 E= 3.686565D-01 Symmetry=e - MO Center= -1.1D-02, -3.0D-01, -8.0D-01, r^2= 3.4D+00 + Vector 13 Occ=0.000000D+00 E= 3.699579D-01 Symmetry=e + MO Center= -2.7D-01, 1.2D-01, -8.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.975915 5 H s 18 1.461599 2 C py - 23 -1.245509 4 H s 21 -0.730407 3 H s - 17 -0.637322 2 C px 7 -0.388406 1 O py - 15 -0.302126 2 C py 10 0.271879 1 O py - 6 0.169362 1 O px 4 -0.156461 1 O py + 23 1.991272 4 H s 17 1.565461 2 C px + 21 -1.130878 3 H s 25 -0.860394 5 H s + 6 -0.417457 1 O px 14 -0.324735 2 C px + 9 0.294329 1 O px 18 -0.290587 2 C py + 3 -0.167972 1 O px - Vector 14 Occ=0.000000D+00 E= 4.131243D-01 Symmetry=a1 - MO Center= 9.1D-16, -1.6D-16, -5.0D-01, r^2= 3.4D+00 + Vector 14 Occ=0.000000D+00 E= 4.149807D-01 Symmetry=a1 + MO Center= 2.3D-17, 3.4D-16, -5.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.737844 2 C s 19 1.235806 2 C pz - 2 -1.225698 1 O s 8 0.779678 1 O pz - 21 -0.559977 3 H s 23 -0.559977 4 H s - 25 -0.559977 5 H s 11 -0.535041 1 O pz - 5 0.249388 1 O pz 12 -0.195104 2 C s + 13 1.720009 2 C s 19 1.243855 2 C pz + 2 -1.228076 1 O s 8 0.780393 1 O pz + 21 -0.550164 3 H s 23 -0.550164 4 H s + 25 -0.550164 5 H s 11 -0.532710 1 O pz + 5 0.249154 1 O pz 12 -0.195217 2 C s - Vector 15 Occ=0.000000D+00 E= 8.239346D-01 Symmetry=e - MO Center= 1.8D-01, -1.4D-01, -4.6D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.257058D-01 Symmetry=e + MO Center= 9.7D-02, 2.1D-01, -4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.958867 2 C px 14 0.841625 2 C px - 9 -0.472008 1 O px 23 0.431450 4 H s - 22 0.420723 4 H s 21 -0.290856 3 H s - 20 -0.283625 3 H s 6 -0.264490 1 O px + 18 1.610036 2 C py 17 -1.124321 2 C px + 15 0.690931 2 C py 14 -0.482491 2 C px + 25 0.414870 5 H s 24 0.403867 5 H s + 10 -0.386754 1 O py 23 -0.337690 4 H s + 22 -0.328734 4 H s 9 0.270078 1 O px - Vector 16 Occ=0.000000D+00 E= 8.239346D-01 Symmetry=e - MO Center= -1.8D-01, 1.4D-01, -4.6D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.257058D-01 Symmetry=e + MO Center= -9.7D-02, -2.1D-01, -4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.958867 2 C py 15 0.841625 2 C py - 10 -0.472008 1 O py 25 0.417024 5 H s - 24 0.406655 5 H s 21 -0.330270 3 H s - 20 -0.322058 3 H s 7 -0.264490 1 O py + 17 1.610036 2 C px 18 1.124321 2 C py + 14 0.690931 2 C px 15 0.482491 2 C py + 21 -0.434491 3 H s 20 -0.422967 3 H s + 9 -0.386754 1 O px 23 0.284086 4 H s + 22 0.276551 4 H s 10 -0.270078 1 O py - Vector 17 Occ=0.000000D+00 E= 9.087055D-01 Symmetry=a1 - MO Center= 1.3D-17, -1.6D-17, -2.1D-01, r^2= 1.3D+00 + Vector 17 Occ=0.000000D+00 E= 9.106023D-01 Symmetry=a1 + MO Center= 2.4D-17, 3.8D-17, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.110140 2 C pz 19 0.941869 2 C pz - 13 -0.781423 2 C s 8 -0.411939 1 O pz - 5 -0.409879 1 O pz 21 0.362279 3 H s - 23 0.362279 4 H s 25 0.362279 5 H s - 12 0.343608 2 C s 1 -0.170930 1 O s + 16 1.110095 2 C pz 19 0.943716 2 C pz + 13 -0.790852 2 C s 8 -0.412765 1 O pz + 5 -0.409372 1 O pz 21 0.365103 3 H s + 23 0.365103 4 H s 25 0.365103 5 H s + 12 0.341353 2 C s 1 -0.171565 1 O s center of mass @@ -807,7 +815,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 6 7.09 0.83 1.04 2.71 2.21 0.30 - 2 C 4 4.09 0.89 0.33 2.00 0.88 + 2 C 4 4.09 0.89 0.32 2.00 0.87 3 H 1 0.94 0.56 0.38 4 H 1 0.94 0.56 0.38 5 H 1 0.94 0.56 0.38 @@ -821,14 +829,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.022720 0.000000 -0.882212 + 1 0 0 1 -2.019076 0.000000 -0.882212 - 2 2 0 0 -11.832950 0.000000 5.475494 + 2 2 0 0 -11.844502 0.000000 5.475494 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.832950 0.000000 5.475494 + 2 0 2 0 -11.844502 0.000000 5.475494 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.525922 0.000000 28.590812 + 2 0 0 2 -15.557800 0.000000 28.590812 Parallel integral file used 4 records with 0 large values @@ -847,11 +855,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.499342 0.000000 0.000000 -0.049010 - 2 c 0.000000 0.000000 -1.058235 0.000000 0.000000 0.048411 - 3 h 1.350987 1.350987 -1.881773 0.001903 0.001903 0.000200 - 4 h -1.845482 0.494495 -1.881773 -0.002600 0.000697 0.000200 - 5 h 0.494495 -1.845482 -1.881773 0.000697 -0.002600 0.000200 + 1 o 0.000000 0.000000 1.499342 0.000000 0.000000 -0.048017 + 2 c 0.000000 0.000000 -1.058235 0.000000 0.000000 0.046909 + 3 h 1.350987 1.350987 -1.881773 0.001889 0.001889 0.000369 + 4 h -1.845482 0.494495 -1.881773 -0.002581 0.000691 0.000369 + 5 h 0.494495 -1.845482 -1.881773 0.000691 -0.002581 0.000369 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -863,7 +871,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -23.04183374 0.0D+00 0.04901 0.01556 0.00000 0.00000 2.0 +@ 0 -23.04070821 0.0D+00 0.04802 0.01525 0.00000 0.00000 2.0 @@ -875,16 +883,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.35341 -0.04901 - 2 Stretch 2 3 1.10096 0.00239 - 3 Stretch 2 4 1.10096 0.00239 - 4 Stretch 2 5 1.10096 0.00239 - 5 Bend 1 2 3 113.31798 -0.00060 - 6 Bend 1 2 4 113.31798 -0.00060 - 7 Bend 1 2 5 113.31798 -0.00060 - 8 Bend 3 2 4 105.36538 0.00068 - 9 Bend 3 2 5 105.36538 0.00068 - 10 Bend 4 2 5 105.36538 0.00068 + 1 Stretch 1 2 1.35341 -0.04802 + 2 Stretch 2 3 1.10096 0.00231 + 3 Stretch 2 4 1.10096 0.00231 + 4 Stretch 2 5 1.10096 0.00231 + 5 Bend 1 2 3 113.31798 -0.00067 + 6 Bend 1 2 4 113.31798 -0.00067 + 7 Bend 1 2 5 113.31798 -0.00067 + 8 Bend 3 2 4 105.36538 0.00076 + 9 Bend 3 2 5 105.36538 0.00076 + 10 Bend 4 2 5 105.36538 0.00076 --------------- @@ -897,7 +905,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 1.720 @@ -910,24 +918,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.59835667 1.720 - 2 0.00000000 0.00000000 -1.07649368 2.000 - 3 1.34288395 1.34288395 -1.90869233 1.300 - 4 -1.83441359 0.49152964 -1.90869233 1.300 - 5 0.49152964 -1.83441359 -1.90869233 1.300 + 1 0.00000000 0.00000000 1.59732563 1.720 + 2 0.00000000 0.00000000 -1.07514863 2.000 + 3 1.34262925 1.34262925 -1.90879700 1.300 + 4 -1.83406566 0.49143641 -1.90879700 1.300 + 5 0.49143641 -1.83406566 -1.90879700 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 299 ) 299 - 3 ( 15, 199 ) 199 - 4 ( 14, 195 ) 195 - 5 ( 14, 195 ) 195 - number of -cosmo- surface points = 96 - molecular surface = 66.031 angstrom**2 - molecular volume = 37.313 angstrom**3 - G(cav/disp) = 1.190 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 258 ) 258 + 3 ( 15, 181 ) 181 + 4 ( 11, 175 ) 175 + 5 ( 11, 175 ) 175 + number of -cosmo- surface points = 86 + molecular surface = 58.330 angstrom**2 + molecular volume = 32.867 angstrom**3 + G(cav/disp) = 1.152 kcal/mol ...... end of -cosmo- initialization ...... @@ -943,8 +951,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -989,7 +997,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 2.1s + Starting SCF solution at 2.0s @@ -1006,9 +1014,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -1017,36 +1025,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.8991167459 2.32D-01 1.31D-01 0.4 - 2 -22.9057347589 1.33D-01 5.16D-02 0.4 - 3 -22.9070503682 9.96D-03 2.40D-03 0.4 - 4 -22.9070691850 6.71D-05 2.66D-05 0.5 + 1 -22.8993310533 2.29D-01 1.29D-01 0.4 + 2 -22.9058040581 1.30D-01 4.59D-02 0.4 + 3 -22.9070745302 9.61D-03 3.09D-03 0.4 + 4 -22.9070922358 6.68D-05 2.68D-05 0.4 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0388999738 1.69D-01 8.55D-02 0.5 - 2 -23.0443585586 3.24D-02 1.80D-02 0.5 - 3 -23.0445936958 6.37D-03 3.43D-03 0.6 - 4 -23.0446023747 1.21D-03 6.30D-04 0.6 - 5 -23.0446027052 2.32D-04 1.22D-04 0.7 - 6 -23.0446027237 4.46D-05 2.45D-05 0.7 + 1 -23.0377837196 1.66D-01 8.46D-02 0.5 + 2 -23.0430742008 3.17D-02 1.77D-02 0.5 + 3 -23.0432997278 6.20D-03 3.33D-03 0.5 + 4 -23.0433079622 1.17D-03 6.13D-04 0.6 + 5 -23.0433082594 2.22D-04 1.16D-04 0.6 + 6 -23.0433082672 4.25D-05 2.32D-05 0.6 COSMO solvation results ----------------------- - gas phase energy = -22.9070691850 - sol phase energy = -23.0446027237 - (electrostatic) solvation energy = 0.1375335387 ( 86.30 kcal/mol) + gas phase energy = -22.9070922358 + sol phase energy = -23.0433082672 + (electrostatic) solvation energy = 0.1362160313 ( 85.48 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.044602723699 - One-electron energy = -84.312291868647 - Two-electron energy = 37.845387841955 - Nuclear repulsion energy = 20.185190735079 + Total SCF energy = -23.043308267167 + One-electron energy = -84.277161120100 + Two-electron energy = 37.842447907690 + Nuclear repulsion energy = 20.193752808604 Time for solution = 0.3s @@ -1070,203 +1078,202 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -1.2031 - 2 -0.8590 - 3 -0.5527 - 4 -0.5527 - 5 -0.4725 - 6 -0.3354 - 7 -0.3354 - 8 0.1999 - 9 0.2228 - 10 0.2228 - 11 0.2936 - 12 0.3648 - 13 0.3648 - 14 0.4005 - 15 0.8174 - 16 0.8174 - 17 0.8530 + 1 -1.2007 + 2 -0.8573 + 3 -0.5507 + 4 -0.5507 + 5 -0.4710 + 6 -0.3329 + 7 -0.3329 + 8 0.2004 + 9 0.2243 + 10 0.2243 + 11 0.2947 + 12 0.3663 + 13 0.3663 + 14 0.4027 + 15 0.8195 + 16 0.8195 + 17 0.8561 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000D+00 E=-1.203052D+00 Symmetry=a1 - MO Center= -2.1D-18, -2.2D-18, 5.1D-01, r^2= 6.6D-01 + Vector 1 Occ=2.000000D+00 E=-1.200741D+00 Symmetry=a1 + MO Center= 4.3D-19, 8.7D-19, 5.1D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.458226 1 O s 1 -0.396309 1 O s - 12 -0.227405 2 C s + 2 0.457794 1 O s 1 -0.396332 1 O s + 12 -0.228251 2 C s - Vector 2 Occ=2.000000D+00 E=-8.589909D-01 Symmetry=a1 - MO Center= -1.4D-17, -3.5D-17, -6.0D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.572911D-01 Symmetry=a1 + MO Center= 2.6D-18, -3.5D-18, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.426519 2 C s 2 0.274993 1 O s - 13 -0.199455 2 C s 1 -0.183631 1 O s - 20 -0.150311 3 H s 22 -0.150311 4 H s - 24 -0.150311 5 H s + 12 0.425972 2 C s 2 0.274227 1 O s + 13 -0.198183 2 C s 1 -0.183737 1 O s + 20 -0.150363 3 H s 22 -0.150363 4 H s + 24 -0.150363 5 H s - Vector 3 Occ=2.000000D+00 E=-5.526869D-01 Symmetry=e - MO Center= -1.7D-01, 6.5D-02, -4.9D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.506872D-01 Symmetry=e + MO Center= 1.6D-02, -1.8D-01, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.398202 2 C px 22 0.248266 4 H s - 3 -0.219877 1 O px 17 -0.206371 2 C px - 23 0.184147 4 H s + 15 0.382643 2 C py 24 0.248153 5 H s + 4 -0.210493 1 O py 18 -0.196612 2 C py + 25 0.186022 5 H s - Vector 4 Occ=2.000000D+00 E=-5.526869D-01 Symmetry=e - MO Center= 1.7D-01, -6.5D-02, -4.9D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.506872D-01 Symmetry=e + MO Center= -1.6D-02, 1.8D-01, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.398202 2 C py 24 0.221670 5 H s - 4 -0.219877 1 O py 20 -0.208340 3 H s - 18 -0.206371 2 C py 25 0.164420 5 H s - 21 -0.154533 3 H s + 14 0.382643 2 C px 20 -0.225784 3 H s + 3 -0.210493 1 O px 22 0.204029 4 H s + 17 -0.196612 2 C px 21 -0.169255 3 H s + 23 0.152946 4 H s - Vector 5 Occ=2.000000D+00 E=-4.725292D-01 Symmetry=a1 - MO Center= 7.8D-18, 5.2D-18, 5.1D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.709911D-01 Symmetry=a1 + MO Center= -1.3D-18, 1.0D-17, 5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.451545 1 O pz 16 0.370277 2 C pz - 8 0.355432 1 O pz 2 0.207127 1 O s + 5 0.451527 1 O pz 16 0.370204 2 C pz + 8 0.355261 1 O pz 2 0.207352 1 O s - Vector 6 Occ=2.000000D+00 E=-3.354063D-01 Symmetry=e - MO Center= 6.8D-02, -3.0D-02, 5.1D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-3.328673D-01 Symmetry=e + MO Center= 1.3D-02, 7.3D-02, 5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.527765 1 O py 7 0.462349 1 O py - 25 0.242041 5 H s 21 -0.221844 3 H s - 10 0.165119 1 O py 15 0.157715 2 C py - 24 0.150482 5 H s + 3 0.477166 1 O px 6 0.417658 1 O px + 21 -0.256871 3 H s 4 0.247500 1 O py + 7 0.216634 1 O py 23 0.198938 4 H s + 20 -0.158752 3 H s - Vector 7 Occ=2.000000D+00 E=-3.354063D-01 Symmetry=e - MO Center= -6.8D-02, 3.0D-02, 5.1D-01, r^2= 1.5D+00 + Vector 7 Occ=2.000000D+00 E=-3.328673D-01 Symmetry=e + MO Center= -1.3D-02, -7.3D-02, 5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.527765 1 O px 6 0.462349 1 O px - 23 0.267824 4 H s 22 0.166512 4 H s - 9 0.165119 1 O px 14 0.157715 2 C px - 21 -0.151403 3 H s + 4 0.477166 1 O py 7 0.417658 1 O py + 25 0.263162 5 H s 3 -0.247500 1 O px + 6 -0.216634 1 O px 23 -0.181752 4 H s + 24 0.162640 5 H s - Vector 8 Occ=0.000000D+00 E= 1.998839D-01 Symmetry=a1 - MO Center= 1.3D-17, 4.5D-17, 2.1D+00, r^2= 4.1D+00 + Vector 8 Occ=0.000000D+00 E= 2.003681D-01 Symmetry=a1 + MO Center= -2.4D-17, -2.1D-17, 2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.418362 1 O pz 13 0.683271 2 C s - 2 -0.533096 1 O s 19 0.318121 2 C pz - 21 0.150831 3 H s 23 0.150831 4 H s - 25 0.150831 5 H s + 11 1.419057 1 O pz 13 0.682328 2 C s + 2 -0.532460 1 O s 19 0.315900 2 C pz + 21 0.150964 3 H s 23 0.150964 4 H s + 25 0.150964 5 H s - Vector 9 Occ=0.000000D+00 E= 2.228037D-01 Symmetry=e - MO Center= -8.3D-02, 5.9D-03, 9.7D-01, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 2.243023D-01 Symmetry=e + MO Center= 2.9D-02, 8.0D-02, 9.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.157067 1 O px 17 -0.554220 2 C px - 10 -0.432226 1 O py 23 -0.345762 4 H s - 6 -0.316610 1 O px 18 0.207030 2 C py - 25 0.201626 5 H s + 9 1.042141 1 O px 10 0.662681 1 O py + 17 -0.503397 2 C px 21 0.343758 3 H s + 18 -0.320102 2 C py 6 -0.284287 1 O px + 23 -0.238142 4 H s 7 -0.180774 1 O py - Vector 10 Occ=0.000000D+00 E= 2.228037D-01 Symmetry=e - MO Center= 8.3D-02, -5.9D-03, 9.7D-01, r^2= 5.9D+00 + Vector 10 Occ=0.000000D+00 E= 2.243023D-01 Symmetry=e + MO Center= -2.9D-02, -8.0D-02, 9.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.157067 1 O py 18 -0.554220 2 C py - 9 0.432226 1 O px 7 -0.316610 1 O py - 21 0.316034 3 H s 25 -0.282843 5 H s - 17 -0.207030 2 C px + 10 1.042141 1 O py 9 -0.662681 1 O px + 18 -0.503397 2 C py 25 -0.335960 5 H s + 17 0.320102 2 C px 7 -0.284287 1 O py + 23 0.259446 4 H s 6 0.180774 1 O px - Vector 11 Occ=0.000000D+00 E= 2.936091D-01 Symmetry=a1 - MO Center= 6.7D-16, 1.1D-16, -8.7D-01, r^2= 3.7D+00 + Vector 11 Occ=0.000000D+00 E= 2.947133D-01 Symmetry=a1 + MO Center= -5.6D-17, -5.6D-16, -8.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.562296 2 C s 21 -1.526925 3 H s - 23 -1.526925 4 H s 25 -1.526925 5 H s - 19 -1.247711 2 C pz 2 0.322588 1 O s - 12 -0.260158 2 C s 11 -0.226162 1 O pz - 16 0.201812 2 C pz + 13 2.576635 2 C s 21 -1.532007 3 H s + 23 -1.532007 4 H s 25 -1.532007 5 H s + 19 -1.241442 2 C pz 2 0.315592 1 O s + 12 -0.259951 2 C s 11 -0.230983 1 O pz + 16 0.202313 2 C pz - Vector 12 Occ=0.000000D+00 E= 3.648137D-01 Symmetry=e - MO Center= 2.9D-01, 1.1D-01, -8.3D-01, r^2= 3.4D+00 + Vector 12 Occ=0.000000D+00 E= 3.662805D-01 Symmetry=e + MO Center= 3.0D-01, -5.4D-02, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.944785 3 H s 25 -1.341169 5 H s - 18 -1.322154 2 C py 17 -0.847164 2 C px - 23 -0.603616 4 H s 7 0.328200 1 O py - 15 0.277819 2 C py 10 -0.232939 1 O py - 6 0.210292 1 O px 14 0.178012 2 C px + 21 1.764820 3 H s 25 -1.677757 5 H s + 18 -1.494768 2 C py 17 -0.471532 2 C px + 7 0.373381 1 O py 15 0.315526 2 C py + 10 -0.266893 1 O py 4 0.155128 1 O py - Vector 13 Occ=0.000000D+00 E= 3.648137D-01 Symmetry=e - MO Center= -2.9D-01, -1.1D-01, -8.3D-01, r^2= 3.4D+00 + Vector 13 Occ=0.000000D+00 E= 3.662805D-01 Symmetry=e + MO Center= -3.0D-01, 5.4D-02, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.897146 4 H s 25 -1.471320 5 H s - 17 1.322154 2 C px 18 -0.847164 2 C py - 21 -0.425827 3 H s 6 -0.328200 1 O px - 14 -0.277819 2 C px 9 0.232939 1 O px - 7 0.210292 1 O py 15 0.178012 2 C py + 23 1.987573 4 H s 17 1.494768 2 C px + 25 -1.069185 5 H s 21 -0.918388 3 H s + 18 -0.471532 2 C py 6 -0.373381 1 O px + 14 -0.315526 2 C px 9 0.266893 1 O px + 3 -0.155128 1 O px - Vector 14 Occ=0.000000D+00 E= 4.005005D-01 Symmetry=a1 - MO Center= 4.8D-16, -1.6D-16, -3.9D-01, r^2= 3.4D+00 + Vector 14 Occ=0.000000D+00 E= 4.026967D-01 Symmetry=a1 + MO Center= -1.5D-16, 1.8D-16, -3.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.537204 2 C s 19 1.137726 2 C pz - 2 -1.075657 1 O s 8 0.807990 1 O pz - 11 -0.554610 1 O pz 21 -0.521317 3 H s - 23 -0.521317 4 H s 25 -0.521317 5 H s - 5 0.285939 1 O pz 12 -0.212793 2 C s + 13 1.517729 2 C s 19 1.150094 2 C pz + 2 -1.081685 1 O s 8 0.808555 1 O pz + 11 -0.550836 1 O pz 21 -0.508521 3 H s + 23 -0.508521 4 H s 25 -0.508521 5 H s + 5 0.284902 1 O pz 12 -0.211956 2 C s - Vector 15 Occ=0.000000D+00 E= 8.173657D-01 Symmetry=e - MO Center= 2.1D-01, -5.4D-02, -4.6D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.194669D-01 Symmetry=e + MO Center= 5.9D-02, -2.1D-01, -4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.839175 2 C px 14 0.798759 2 C px - 18 -0.507237 2 C py 22 0.441171 4 H s - 9 -0.438302 1 O px 23 0.410552 4 H s - 6 -0.231159 1 O px 24 -0.223377 5 H s - 15 -0.220294 2 C py 20 -0.217794 3 H s + 17 1.846028 2 C px 14 0.800597 2 C px + 18 0.487914 2 C py 9 -0.438779 1 O px + 20 -0.381705 3 H s 22 0.383208 4 H s + 21 -0.356059 3 H s 23 0.357461 4 H s + 6 -0.233241 1 O px 15 0.211602 2 C py - Vector 16 Occ=0.000000D+00 E= 8.173657D-01 Symmetry=e - MO Center= -2.1D-01, 5.4D-02, -4.6D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.194669D-01 Symmetry=e + MO Center= -5.9D-02, 2.1D-01, -4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.839175 2 C py 15 0.798759 2 C py - 17 0.507237 2 C px 10 -0.438302 1 O py - 20 -0.383677 3 H s 24 0.380453 5 H s - 21 -0.357048 3 H s 25 0.354048 5 H s - 7 -0.231159 1 O py 14 0.220294 2 C px + 18 1.846028 2 C py 15 0.800597 2 C py + 17 -0.487914 2 C px 24 0.441623 5 H s + 10 -0.438779 1 O py 25 0.411951 5 H s + 7 -0.233241 1 O py 20 -0.222113 3 H s + 22 -0.219510 4 H s 14 -0.211602 2 C px - Vector 17 Occ=0.000000D+00 E= 8.530401D-01 Symmetry=a1 - MO Center= 4.9D-17, 7.0D-17, -2.7D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.561383D-01 Symmetry=a1 + MO Center= -1.0D-17, -3.6D-17, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.069908 2 C pz 19 1.046538 2 C pz - 13 -0.470099 2 C s 5 -0.396426 1 O pz - 12 0.345418 2 C s 2 -0.282173 1 O s - 21 0.279806 3 H s 23 0.279806 4 H s - 25 0.279806 5 H s 8 -0.253447 1 O pz + 16 1.070290 2 C pz 19 1.047442 2 C pz + 13 -0.484473 2 C s 5 -0.396680 1 O pz + 12 0.343987 2 C s 21 0.284368 3 H s + 23 0.284368 4 H s 25 0.284368 5 H s + 2 -0.279395 1 O s 8 -0.256835 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.22169959 + x = 0.00000000 y = 0.00000000 z = 0.22167808 moments of inertia (a.u.) ------------------ - 69.711575787957 0.000000000000 0.000000000000 - 0.000000000000 69.711575787957 0.000000000000 - 0.000000000000 0.000000000000 10.904690503676 + 69.623581288877 0.000000000000 0.000000000000 + 0.000000000000 69.623581288877 0.000000000000 + 0.000000000000 0.000000000000 10.900554342495 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 6 7.12 0.83 1.06 2.68 2.23 0.32 - 2 C 4 4.11 0.89 0.33 1.98 0.90 - 3 H 1 0.92 0.56 0.37 - 4 H 1 0.92 0.56 0.37 - 5 H 1 0.92 0.56 0.37 + 1 O 6 7.12 0.83 1.05 2.68 2.23 0.32 + 2 C 4 4.10 0.89 0.33 1.98 0.90 + 3 H 1 0.93 0.56 0.37 + 4 H 1 0.93 0.56 0.37 + 5 H 1 0.93 0.56 0.37 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -1277,21 +1284,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.195054 0.000000 -0.441912 + 1 0 0 1 -2.188342 0.000000 -0.443032 - 2 2 0 0 -11.873580 0.000000 5.410012 + 2 2 0 0 -11.887654 0.000000 5.407960 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.873580 0.000000 5.410012 + 2 0 2 0 -11.887654 0.000000 5.407960 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.690443 0.000000 30.893138 + 2 0 0 2 -15.726047 0.000000 30.862991 Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-5.8D-03 hess= 3.1D-03 energy= -23.044603 mode=accept - new step= 1.00 predicted energy= -23.044603 + step= 1.00 grad=-5.6D-03 hess= 3.0D-03 energy= -23.043308 mode=accept + new step= 1.00 predicted energy= -23.043308 -------- Step 1 @@ -1305,11 +1312,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.84581399 - 2 c 6.0000 0.00000000 0.00000000 -0.56965597 - 3 h 1.0000 0.71062363 0.71062363 -1.01003656 - 4 h 1.0000 -0.97072994 0.26010630 -1.01003656 - 5 h 1.0000 0.26010630 -0.97072994 -1.01003656 + 1 o 8.0000 0.00000000 0.00000000 0.84526838 + 2 c 6.0000 0.00000000 0.00000000 -0.56894419 + 3 h 1.0000 0.71048885 0.71048885 -1.01009195 + 4 h 1.0000 -0.97054582 0.26005697 -1.01009195 + 5 h 1.0000 0.26005697 -0.97054582 -1.01009195 Atomic Mass ----------- @@ -1319,13 +1326,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5557941662 + Effective nuclear repulsion energy (a.u.) 33.5723534436 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.6018142715 + 0.0000000000 0.0000000000 0.6013222234 Symmetry information -------------------- @@ -1350,7 +1357,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 1.720 @@ -1363,24 +1370,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.59835667 1.720 - 2 0.00000000 0.00000000 -1.07649368 2.000 - 3 1.34288395 1.34288395 -1.90869233 1.300 - 4 -1.83441359 0.49152964 -1.90869233 1.300 - 5 0.49152964 -1.83441359 -1.90869233 1.300 + 1 0.00000000 0.00000000 1.59732563 1.720 + 2 0.00000000 0.00000000 -1.07514863 2.000 + 3 1.34262925 1.34262925 -1.90879700 1.300 + 4 -1.83406566 0.49143641 -1.90879700 1.300 + 5 0.49143641 -1.83406566 -1.90879700 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 299 ) 299 - 3 ( 15, 199 ) 199 - 4 ( 14, 195 ) 195 - 5 ( 14, 195 ) 195 - number of -cosmo- surface points = 96 - molecular surface = 66.031 angstrom**2 - molecular volume = 37.313 angstrom**3 - G(cav/disp) = 1.190 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 258 ) 258 + 3 ( 15, 181 ) 181 + 4 ( 11, 175 ) 175 + 5 ( 11, 175 ) 175 + number of -cosmo- surface points = 86 + molecular surface = 58.330 angstrom**2 + molecular volume = 32.867 angstrom**3 + G(cav/disp) = 1.152 kcal/mol ...... end of -cosmo- initialization ...... @@ -1396,8 +1403,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -1421,7 +1428,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -23.044602723699 + Total SCF energy = -23.043308267167 NWChem Gradients Module ----------------------- @@ -1437,11 +1444,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.598357 0.000000 0.000000 0.000341 - 2 c 0.000000 0.000000 -1.076494 0.000000 0.000000 0.013122 - 3 h 1.342884 1.342884 -1.908692 0.000798 0.000798 -0.004488 - 4 h -1.834414 0.491530 -1.908692 -0.001090 0.000292 -0.004488 - 5 h 0.491530 -1.834414 -1.908692 0.000292 -0.001090 -0.004488 + 1 o 0.000000 0.000000 1.597326 0.000000 0.000000 0.001126 + 2 c 0.000000 0.000000 -1.075149 0.000000 0.000000 0.012240 + 3 h 1.342629 1.342629 -1.908797 0.000739 0.000739 -0.004456 + 4 h -1.834066 0.491436 -1.908797 -0.001009 0.000270 -0.004456 + 5 h 0.491436 -1.834066 -1.908797 0.000270 -0.001009 -0.004456 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -1453,7 +1460,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -23.04460272 -2.8D-03 0.00283 0.00213 0.02909 0.09896 3.0 +@ 1 -23.04330827 -2.6D-03 0.00275 0.00212 0.02885 0.09793 2.9 @@ -1465,16 +1472,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41547 0.00034 - 2 Stretch 2 3 1.09723 0.00283 - 3 Stretch 2 4 1.09723 0.00283 - 4 Stretch 2 5 1.09723 0.00283 - 5 Bend 1 2 3 113.66309 0.00174 - 6 Bend 1 2 4 113.66309 0.00174 - 7 Bend 1 2 5 113.66309 0.00174 - 8 Bend 3 2 4 104.97324 -0.00199 - 9 Bend 3 2 5 104.97324 -0.00199 - 10 Bend 4 2 5 104.97324 -0.00199 + 1 Stretch 1 2 1.41421 0.00113 + 2 Stretch 2 3 1.09736 0.00275 + 3 Stretch 2 4 1.09736 0.00275 + 4 Stretch 2 5 1.09736 0.00275 + 5 Bend 1 2 3 113.70377 0.00174 + 6 Bend 1 2 4 113.70377 0.00174 + 7 Bend 1 2 5 113.70377 0.00174 + 8 Bend 3 2 4 104.92677 -0.00199 + 9 Bend 3 2 5 104.92677 -0.00199 + 10 Bend 4 2 5 104.92677 -0.00199 --------------- @@ -1487,7 +1494,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 1.720 @@ -1500,24 +1507,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.58371150 1.720 - 2 0.00000000 0.00000000 -1.09932239 2.000 - 3 1.34685919 1.34685919 -1.89620104 1.300 - 4 -1.83984387 0.49298468 -1.89620104 1.300 - 5 0.49298468 -1.83984387 -1.89620104 1.300 + 1 0.00000000 0.00000000 1.58152289 1.720 + 2 0.00000000 0.00000000 -1.09700242 2.000 + 3 1.34668596 1.34668596 -1.89624483 1.300 + 4 -1.83960724 0.49292127 -1.89624483 1.300 + 5 0.49292127 -1.83960724 -1.89624483 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 307 ) 307 - 3 ( 15, 193 ) 193 - 4 ( 12, 190 ) 190 - 5 ( 12, 190 ) 190 - number of -cosmo- surface points = 92 - molecular surface = 66.128 angstrom**2 - molecular volume = 37.502 angstrom**3 - G(cav/disp) = 1.191 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 250 ) 250 + 3 ( 15, 179 ) 179 + 4 ( 11, 173 ) 173 + 5 ( 11, 173 ) 173 + number of -cosmo- surface points = 86 + molecular surface = 57.503 angstrom**2 + molecular volume = 32.362 angstrom**3 + G(cav/disp) = 1.148 kcal/mol ...... end of -cosmo- initialization ...... @@ -1533,8 +1540,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -1556,7 +1563,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 3.0s + Forming initial guess at 2.9s Loading old vectors from job with title : @@ -1596,9 +1603,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -1607,36 +1614,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9003574579 1.93D-01 1.08D-01 0.8 - 2 -22.9058341878 1.13D-01 4.36D-02 0.8 - 3 -22.9067547407 7.08D-03 2.47D-03 0.8 - 4 -22.9067652193 1.84D-05 6.97D-06 0.9 + 1 -22.9006184915 1.90D-01 1.06D-01 0.7 + 2 -22.9059372811 1.10D-01 4.98D-02 0.8 + 3 -22.9068184779 6.72D-03 2.50D-03 0.8 + 4 -22.9068281027 1.74D-05 6.69D-06 0.8 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0391522745 1.69D-01 8.75D-02 0.9 - 2 -23.0446444212 3.21D-02 1.82D-02 0.9 - 3 -23.0448755004 6.23D-03 3.41D-03 0.9 - 4 -23.0448838894 1.17D-03 6.24D-04 1.0 - 5 -23.0448841950 2.22D-04 1.18D-04 1.0 - 6 -23.0448841987 4.24D-05 2.35D-05 1.0 + 1 -23.0378940585 1.66D-01 8.61D-02 0.8 + 2 -23.0431926652 3.13D-02 1.78D-02 0.9 + 3 -23.0434130137 6.05D-03 3.29D-03 0.9 + 4 -23.0434208827 1.13D-03 5.98D-04 0.9 + 5 -23.0434211670 2.12D-04 1.12D-04 1.0 + 6 -23.0434211559 4.03D-05 2.22D-05 1.0 COSMO solvation results ----------------------- - gas phase energy = -22.9067652193 - sol phase energy = -23.0448841987 - (electrostatic) solvation energy = 0.1381189794 ( 86.67 kcal/mol) + gas phase energy = -22.9068281027 + sol phase energy = -23.0434211559 + (electrostatic) solvation energy = 0.1365930531 ( 85.71 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.044884198653 - One-electron energy = -84.357042767239 - Two-electron energy = 37.869879328058 - Nuclear repulsion energy = 20.203677412850 + Total SCF energy = -23.043421155867 + One-electron energy = -84.329692254261 + Two-electron energy = 37.872175586494 + Nuclear repulsion energy = 20.219203840122 Time for solution = 0.3s @@ -1660,191 +1667,192 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -1.2009 - 2 -0.8589 - 3 -0.5550 - 4 -0.5550 - 5 -0.4690 - 6 -0.3350 - 7 -0.3350 - 8 0.1998 - 9 0.2232 - 10 0.2232 - 11 0.2944 - 12 0.3653 - 13 0.3653 - 14 0.4018 - 15 0.8144 - 16 0.8144 - 17 0.8504 + 1 -1.1987 + 2 -0.8568 + 3 -0.5527 + 4 -0.5527 + 5 -0.4675 + 6 -0.3320 + 7 -0.3320 + 8 0.2003 + 9 0.2249 + 10 0.2249 + 11 0.2957 + 12 0.3669 + 13 0.3669 + 14 0.4043 + 15 0.8170 + 16 0.8170 + 17 0.8545 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000D+00 E=-1.200872D+00 Symmetry=a1 - MO Center= -9.8D-19, 0.0D+00, 5.0D-01, r^2= 6.6D-01 + Vector 1 Occ=2.000000D+00 E=-1.198692D+00 Symmetry=a1 + MO Center= -1.1D-18, 1.3D-18, 5.0D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.458521 1 O s 1 -0.395690 1 O s - 12 -0.227666 2 C s + 2 0.457804 1 O s 1 -0.395654 1 O s + 12 -0.228816 2 C s - Vector 2 Occ=2.000000D+00 E=-8.589190D-01 Symmetry=a1 - MO Center= -2.2D-17, -1.7D-17, -5.9D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.568403D-01 Symmetry=a1 + MO Center= -3.9D-18, 2.1D-17, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.427742 2 C s 2 0.278321 1 O s - 13 -0.196594 2 C s 1 -0.185571 1 O s - 20 -0.150504 3 H s 22 -0.150504 4 H s - 24 -0.150504 5 H s + 12 0.427022 2 C s 2 0.277582 1 O s + 13 -0.195314 2 C s 1 -0.185721 1 O s + 20 -0.150541 3 H s 22 -0.150541 4 H s + 24 -0.150541 5 H s - Vector 3 Occ=2.000000D+00 E=-5.549541D-01 Symmetry=e - MO Center= 1.5D-01, -1.1D-01, -5.1D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.527468D-01 Symmetry=e + MO Center= 1.6D-01, -9.7D-02, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.407670 2 C py 24 0.236831 5 H s - 4 -0.218904 1 O py 18 -0.209489 2 C py - 20 -0.190292 3 H s 25 0.173674 5 H s + 15 0.406147 2 C py 24 0.233432 5 H s + 4 -0.217678 1 O py 18 -0.206866 2 C py + 20 -0.197283 3 H s 25 0.173138 5 H s - Vector 4 Occ=2.000000D+00 E=-5.549541D-01 Symmetry=e - MO Center= -1.5D-01, 1.1D-01, -5.1D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.527468D-01 Symmetry=e + MO Center= -1.6D-01, 9.7D-02, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.407670 2 C px 22 0.246600 4 H s - 3 -0.218904 1 O px 17 -0.209489 2 C px - 23 0.180837 4 H s 20 -0.163604 3 H s + 14 0.406147 2 C px 22 0.248674 4 H s + 3 -0.217678 1 O px 17 -0.206866 2 C px + 23 0.184443 4 H s 20 -0.155643 3 H s - Vector 5 Occ=2.000000D+00 E=-4.689794D-01 Symmetry=a1 - MO Center= 4.3D-18, -6.9D-18, 5.0D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.675458D-01 Symmetry=a1 + MO Center= 0.0D+00, 8.7D-18, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.451502 1 O pz 16 0.370473 2 C pz - 8 0.356919 1 O pz 2 0.204330 1 O s + 5 0.451564 1 O pz 16 0.370444 2 C pz + 8 0.356633 1 O pz 2 0.204775 1 O s - Vector 6 Occ=2.000000D+00 E=-3.349819D-01 Symmetry=e - MO Center= 1.1D-03, 7.1D-02, 5.2D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-3.320494D-01 Symmetry=e + MO Center= 7.1D-02, -1.3D-04, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.496438 1 O px 6 0.434523 1 O px - 21 -0.245021 3 H s 4 0.210191 1 O py - 23 0.208468 4 H s 7 0.183977 1 O py - 9 0.156810 1 O px 20 -0.152356 3 H s + 4 0.498538 1 O py 7 0.436050 1 O py + 21 -0.245526 3 H s 25 0.211058 5 H s + 3 0.205985 1 O px 6 0.180166 1 O px + 10 0.157918 1 O py 20 -0.151596 3 H s - Vector 7 Occ=2.000000D+00 E=-3.349819D-01 Symmetry=e - MO Center= -1.1D-03, -7.1D-02, 5.2D-01, r^2= 1.5D+00 + Vector 7 Occ=2.000000D+00 E=-3.320494D-01 Symmetry=e + MO Center= -7.1D-02, 1.3D-04, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.496438 1 O py 7 0.434523 1 O py - 25 0.261822 5 H s 3 -0.210191 1 O px - 6 -0.183977 1 O px 23 -0.162567 4 H s - 24 0.162803 5 H s 10 0.156810 1 O py + 3 0.498538 1 O px 6 0.436050 1 O px + 23 0.263609 4 H s 4 -0.205985 1 O py + 7 -0.180166 1 O py 22 0.162761 4 H s + 25 -0.161654 5 H s 9 0.157918 1 O px - Vector 8 Occ=0.000000D+00 E= 1.997663D-01 Symmetry=a1 - MO Center= -1.6D-17, 3.8D-17, 2.1D+00, r^2= 4.1D+00 + Vector 8 Occ=0.000000D+00 E= 2.003485D-01 Symmetry=a1 + MO Center= 6.1D-18, 3.5D-18, 2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.420690 1 O pz 13 0.650892 2 C s - 2 -0.531015 1 O s 19 0.326163 2 C pz - 21 0.165767 3 H s 23 0.165767 4 H s - 25 0.165767 5 H s + 11 1.421631 1 O pz 13 0.649866 2 C s + 2 -0.530305 1 O s 19 0.322915 2 C pz + 21 0.165916 3 H s 23 0.165916 4 H s + 25 0.165916 5 H s - Vector 9 Occ=0.000000D+00 E= 2.231542D-01 Symmetry=e - MO Center= 2.7D-02, 8.0D-02, 9.6D-01, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 2.248628D-01 Symmetry=e + MO Center= 8.3D-02, -2.1D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.050085 1 O px 10 0.647615 1 O py - 17 -0.502349 2 C px 21 0.337338 3 H s - 18 -0.309812 2 C py 6 -0.290246 1 O px - 23 -0.237927 4 H s 7 -0.179002 1 O py + 10 1.189077 1 O py 18 -0.574372 2 C py + 7 -0.327206 1 O py 9 0.328520 1 O px + 21 0.306187 3 H s 25 -0.303456 5 H s + 17 -0.158688 2 C px 4 -0.154765 1 O py - Vector 10 Occ=0.000000D+00 E= 2.231542D-01 Symmetry=e - MO Center= -2.7D-02, -8.0D-02, 9.6D-01, r^2= 5.9D+00 + Vector 10 Occ=0.000000D+00 E= 2.248628D-01 Symmetry=e + MO Center= -8.3D-02, 2.1D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.050085 1 O py 9 -0.647615 1 O px - 18 -0.502349 2 C py 25 -0.332129 5 H s - 17 0.309812 2 C px 7 -0.290246 1 O py - 23 0.252157 4 H s 6 0.179002 1 O px + 9 1.189077 1 O px 17 -0.574372 2 C px + 23 -0.351977 4 H s 6 -0.327206 1 O px + 10 -0.328520 1 O py 25 0.178353 5 H s + 21 0.173624 3 H s 18 0.158688 2 C py + 3 -0.154765 1 O px - Vector 11 Occ=0.000000D+00 E= 2.943688D-01 Symmetry=a1 - MO Center= -3.3D-16, 3.3D-16, -8.7D-01, r^2= 3.6D+00 + Vector 11 Occ=0.000000D+00 E= 2.956545D-01 Symmetry=a1 + MO Center= 3.9D-16, 6.7D-16, -8.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.556385 2 C s 21 -1.512773 3 H s - 23 -1.512773 4 H s 25 -1.512773 5 H s - 19 -1.218921 2 C pz 2 0.316221 1 O s - 12 -0.259106 2 C s 11 -0.200976 1 O pz - 16 0.201589 2 C pz + 13 2.572320 2 C s 21 -1.518854 3 H s + 23 -1.518854 4 H s 25 -1.518854 5 H s + 19 -1.212200 2 C pz 2 0.308634 1 O s + 12 -0.259011 2 C s 11 -0.207091 1 O pz + 16 0.202161 2 C pz - Vector 12 Occ=0.000000D+00 E= 3.652730D-01 Symmetry=e - MO Center= 1.9D-01, 2.5D-01, -8.3D-01, r^2= 3.4D+00 + Vector 12 Occ=0.000000D+00 E= 3.669054D-01 Symmetry=e + MO Center= -1.6D-02, -3.1D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.011417 3 H s 17 -1.203963 2 C px - 23 -1.130030 4 H s 18 -1.043557 2 C py - 25 -0.881387 5 H s 6 0.292289 1 O px - 7 0.253347 1 O py 14 0.246313 2 C px - 9 -0.213170 1 O px 15 0.213496 2 C py + 25 1.989661 5 H s 18 1.452687 2 C py + 23 -1.266840 4 H s 21 -0.722821 3 H s + 17 -0.645889 2 C px 7 -0.355680 1 O py + 15 -0.298790 2 C py 10 0.261086 1 O py + 6 0.158141 1 O px - Vector 13 Occ=0.000000D+00 E= 3.652730D-01 Symmetry=e - MO Center= -1.9D-01, -2.5D-01, -8.3D-01, r^2= 3.4D+00 + Vector 13 Occ=0.000000D+00 E= 3.669054D-01 Symmetry=e + MO Center= 1.6D-02, 3.1D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -1.813716 5 H s 23 1.670161 4 H s - 18 -1.203963 2 C py 17 1.043557 2 C px - 7 0.292289 1 O py 6 -0.253347 1 O px - 15 0.246313 2 C py 10 -0.213170 1 O py - 14 -0.213496 2 C px 9 0.184769 1 O px + 21 1.880142 3 H s 23 -1.566052 4 H s + 17 -1.452687 2 C px 18 -0.645889 2 C py + 6 0.355680 1 O px 25 -0.314089 5 H s + 14 0.298790 2 C px 9 -0.261086 1 O px + 7 0.158141 1 O py - Vector 14 Occ=0.000000D+00 E= 4.017555D-01 Symmetry=a1 - MO Center= -3.0D-16, 4.0D-16, -4.1D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 4.042928D-01 Symmetry=a1 + MO Center= 2.0D-16, 2.1D-17, -4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.602491 2 C s 19 1.114443 2 C pz - 2 -1.063167 1 O s 8 0.807516 1 O pz - 21 -0.569054 3 H s 23 -0.569054 4 H s - 25 -0.569054 5 H s 11 -0.563187 1 O pz - 5 0.288065 1 O pz 12 -0.223291 2 C s + 13 1.581430 2 C s 19 1.130283 2 C pz + 2 -1.072301 1 O s 8 0.807982 1 O pz + 11 -0.558654 1 O pz 21 -0.553985 3 H s + 23 -0.553985 4 H s 25 -0.553985 5 H s + 5 0.286427 1 O pz 12 -0.221764 2 C s - Vector 15 Occ=0.000000D+00 E= 8.144480D-01 Symmetry=e - MO Center= -1.6D-01, -1.6D-01, -4.8D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.169710D-01 Symmetry=e + MO Center= 2.2D-01, -4.4D-02, -4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.368347 2 C px 18 1.340063 2 C py - 14 0.590014 2 C px 15 0.577818 2 C py - 20 -0.440578 3 H s 21 -0.418882 3 H s - 9 -0.321990 1 O px 10 -0.315334 1 O py - 22 0.224274 4 H s 24 0.216305 5 H s + 17 1.835271 2 C px 14 0.790241 2 C px + 18 -0.555686 2 C py 22 0.440653 4 H s + 9 -0.430787 1 O px 23 0.420423 4 H s + 15 -0.239271 2 C py 6 -0.232495 1 O px + 24 -0.232621 5 H s 25 -0.221942 5 H s - Vector 16 Occ=0.000000D+00 E= 8.144480D-01 Symmetry=e - MO Center= 1.6D-01, 1.6D-01, -4.8D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.169710D-01 Symmetry=e + MO Center= -2.2D-01, 4.4D-02, -4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -1.368347 2 C py 17 1.340063 2 C px - 15 -0.590014 2 C py 14 0.577818 2 C px - 24 -0.383853 5 H s 22 0.379252 4 H s - 25 -0.364950 5 H s 23 0.360575 4 H s - 10 0.321990 1 O py 9 -0.315334 1 O px + 18 1.835271 2 C py 15 0.790241 2 C py + 17 0.555686 2 C px 10 -0.430787 1 O py + 20 -0.388715 3 H s 24 0.374518 5 H s + 21 -0.370870 3 H s 25 0.357324 5 H s + 14 0.239271 2 C px 7 -0.232495 1 O py - Vector 17 Occ=0.000000D+00 E= 8.503561D-01 Symmetry=a1 - MO Center= 2.9D-17, -1.1D-17, -3.0D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.544990D-01 Symmetry=a1 + MO Center= -1.8D-17, 6.1D-18, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.071539 2 C pz 19 1.034490 2 C pz - 13 -0.477935 2 C s 5 -0.392001 1 O pz - 12 0.330219 2 C s 2 -0.278568 1 O s - 21 0.276443 3 H s 23 0.276443 4 H s - 25 0.276443 5 H s 8 -0.250355 1 O pz + 16 1.072388 2 C pz 19 1.033837 2 C pz + 13 -0.497409 2 C s 5 -0.392684 1 O pz + 12 0.329130 2 C s 21 0.282552 3 H s + 23 0.282552 4 H s 25 0.282552 5 H s + 2 -0.273243 1 O s 8 -0.256450 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20653357 + x = 0.00000000 y = 0.00000000 z = 0.20629824 moments of inertia (a.u.) ------------------ - 69.652315070586 0.000000000000 0.000000000000 - 0.000000000000 69.652315070586 0.000000000000 - 0.000000000000 0.000000000000 10.969346812294 + 69.482470566444 0.000000000000 0.000000000000 + 0.000000000000 69.482470566444 0.000000000000 + 0.000000000000 0.000000000000 10.966525292644 Mulliken analysis of the total density -------------------------------------- @@ -1852,10 +1860,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 6 7.13 0.83 1.06 2.68 2.23 0.33 - 2 C 4 4.11 0.89 0.33 1.99 0.90 - 3 H 1 0.92 0.56 0.36 - 4 H 1 0.92 0.56 0.36 - 5 H 1 0.92 0.56 0.36 + 2 C 4 4.10 0.89 0.33 1.98 0.89 + 3 H 1 0.93 0.56 0.37 + 4 H 1 0.93 0.56 0.37 + 5 H 1 0.93 0.56 0.37 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -1866,21 +1874,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.203746 0.000000 -0.583624 + 1 0 0 1 -2.193890 0.000000 -0.587607 - 2 2 0 0 -11.841811 0.000000 5.442089 + 2 2 0 0 -11.857137 0.000000 5.440689 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.841811 0.000000 5.442089 + 2 0 2 0 -11.857137 0.000000 5.440689 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.659972 0.000000 30.669627 + 2 0 0 2 -15.696858 0.000000 30.608178 Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-4.5D-04 hess= 1.7D-04 energy= -23.044884 mode=downhill - new step= 1.33 predicted energy= -23.044903 + step= 1.00 grad=-4.3D-04 hess= 3.2D-04 energy= -23.043421 mode=downhill + new step= 0.68 predicted energy= -23.043454 -------- Step 2 @@ -1894,11 +1902,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83543803 - 2 c 6.0000 0.00000000 0.00000000 -0.58581262 - 3 h 1.0000 0.71339390 0.71339390 -1.00119235 - 4 h 1.0000 -0.97451419 0.26112029 -1.00119235 - 5 h 1.0000 0.26112029 -0.97451419 -1.00119235 + 1 o 8.0000 0.00000000 0.00000000 0.83962099 + 2 c 6.0000 0.00000000 0.00000000 -0.57675959 + 3 h 1.0000 0.71195971 0.71195971 -1.00560435 + 4 h 1.0000 -0.97255505 0.26059534 -1.00560435 + 5 h 1.0000 0.26059534 -0.97255505 -1.00560435 Atomic Mass ----------- @@ -1908,13 +1916,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5714385319 + Effective nuclear repulsion energy (a.u.) 33.5892206467 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.3119020248 + 0.0000000000 0.0000000000 0.4527732691 Symmetry information -------------------- @@ -1939,7 +1947,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 1.720 @@ -1952,24 +1960,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57874896 1.720 - 2 0.00000000 0.00000000 -1.10702534 2.000 - 3 1.34811899 1.34811899 -1.89197921 1.300 - 4 -1.84156478 0.49344580 -1.89197921 1.300 - 5 0.49344580 -1.84156478 -1.89197921 1.300 + 1 0.00000000 0.00000000 1.58665361 1.720 + 2 0.00000000 0.00000000 -1.08991759 2.000 + 3 1.34540877 1.34540877 -1.90031667 1.300 + 4 -1.83786255 0.49245379 -1.90031667 1.300 + 5 0.49245379 -1.83786255 -1.90031667 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 309 ) 309 - 3 ( 15, 193 ) 193 - 4 ( 12, 190 ) 190 - 5 ( 12, 190 ) 190 - number of -cosmo- surface points = 92 - molecular surface = 66.286 angstrom**2 - molecular volume = 37.607 angstrom**3 - G(cav/disp) = 1.191 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 252 ) 252 + 3 ( 15, 179 ) 179 + 4 ( 11, 175 ) 175 + 5 ( 11, 175 ) 175 + number of -cosmo- surface points = 86 + molecular surface = 57.793 angstrom**2 + molecular volume = 32.524 angstrom**3 + G(cav/disp) = 1.149 kcal/mol ...... end of -cosmo- initialization ...... @@ -1985,8 +1993,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2008,7 +2016,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 3.9s + Forming initial guess at 3.8s Loading old vectors from job with title : @@ -2031,7 +2039,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 3.9s + Starting SCF solution at 3.8s @@ -2048,9 +2056,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -2059,36 +2067,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.8999640709 1.96D-01 1.07D-01 1.1 - 2 -22.9056588244 1.09D-01 4.60D-02 1.1 - 3 -22.9065781807 7.50D-03 2.42D-03 1.1 - 4 -22.9065895527 1.98D-05 6.46D-06 1.1 + 1 -22.9003183426 1.95D-01 1.02D-01 1.1 + 2 -22.9060643470 1.03D-01 4.46D-02 1.1 + 3 -22.9069370913 7.47D-03 2.45D-03 1.1 + 4 -22.9069481342 1.95D-05 5.93D-06 1.1 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0391644240 1.69D-01 8.81D-02 1.2 - 2 -23.0446660550 3.20D-02 1.82D-02 1.2 - 3 -23.0448958864 6.19D-03 3.40D-03 1.2 - 4 -23.0449041404 1.16D-03 6.20D-04 1.3 - 5 -23.0449044094 2.19D-04 1.17D-04 1.3 - 6 -23.0449044430 4.18D-05 2.33D-05 1.3 + 1 -23.0378557630 1.66D-01 8.54D-02 1.1 + 2 -23.0431442450 3.15D-02 1.77D-02 1.2 + 3 -23.0433660973 6.09D-03 3.31D-03 1.2 + 4 -23.0433740786 1.14D-03 6.03D-04 1.2 + 5 -23.0433743703 2.16D-04 1.14D-04 1.3 + 6 -23.0433743746 4.10D-05 2.26D-05 1.3 COSMO solvation results ----------------------- - gas phase energy = -22.9065895527 - sol phase energy = -23.0449044430 - (electrostatic) solvation energy = 0.1383148903 ( 86.79 kcal/mol) + gas phase energy = -22.9069481342 + sol phase energy = -23.0433743746 + (electrostatic) solvation energy = 0.1364262404 ( 85.61 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.044904442992 - One-electron energy = -84.372626378921 - Two-electron energy = 37.878292141989 - Nuclear repulsion energy = 20.210193584998 + Total SCF energy = -23.043374374625 + One-electron energy = -84.311037644408 + Two-electron energy = 37.862195911169 + Nuclear repulsion energy = 20.210839180759 Time for solution = 0.3s @@ -2112,200 +2120,203 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -1.2002 - 2 -0.8589 - 3 -0.5557 - 4 -0.5557 - 5 -0.4678 - 6 -0.3348 - 7 -0.3348 - 8 0.1997 - 9 0.2233 - 10 0.2233 - 11 0.2946 - 12 0.3654 - 13 0.3654 - 14 0.4022 - 15 0.8134 - 16 0.8134 - 17 0.8495 + 1 -1.1993 + 2 -0.8569 + 3 -0.5520 + 4 -0.5520 + 5 -0.4686 + 6 -0.3322 + 7 -0.3322 + 8 0.2004 + 9 0.2247 + 10 0.2247 + 11 0.2954 + 12 0.3667 + 13 0.3667 + 14 0.4038 + 15 0.8178 + 16 0.8178 + 17 0.8551 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000D+00 E=-1.200165D+00 Symmetry=a1 - MO Center= 1.4D-18, 0.0D+00, 4.9D-01, r^2= 6.7D-01 + Vector 1 Occ=2.000000D+00 E=-1.199259D+00 Symmetry=a1 + MO Center= 5.4D-19, 2.2D-18, 5.0D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.458600 1 O s 1 -0.395473 1 O s - 12 -0.227770 2 C s + 2 0.457793 1 O s 1 -0.395878 1 O s + 12 -0.228651 2 C s - Vector 2 Occ=2.000000D+00 E=-8.589115D-01 Symmetry=a1 - MO Center= 2.2D-18, -8.7D-18, -5.9D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.569450D-01 Symmetry=a1 + MO Center= -8.2D-18, -2.1D-17, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.428134 2 C s 2 0.279433 1 O s - 13 -0.195651 2 C s 1 -0.186238 1 O s - 20 -0.150566 3 H s 22 -0.150566 4 H s - 24 -0.150566 5 H s + 12 0.426668 2 C s 2 0.276479 1 O s + 13 -0.196218 2 C s 1 -0.185082 1 O s + 20 -0.150484 3 H s 22 -0.150484 4 H s + 24 -0.150484 5 H s - Vector 3 Occ=2.000000D+00 E=-5.557400D-01 Symmetry=e - MO Center= 8.6D-02, -1.6D-01, -5.1D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.520203D-01 Symmetry=e + MO Center= -1.8D-01, 1.8D-02, -5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.404760 2 C py 24 0.250178 5 H s - 4 -0.215325 1 O py 18 -0.207405 2 C py - 25 0.182760 5 H s + 14 0.384460 2 C px 22 0.249764 4 H s + 3 -0.207734 1 O px 17 -0.196357 2 C px + 23 0.185918 4 H s - Vector 4 Occ=2.000000D+00 E=-5.557400D-01 Symmetry=e - MO Center= -8.6D-02, 1.6D-01, -5.1D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.520203D-01 Symmetry=e + MO Center= 1.8D-01, -1.8D-02, -5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.404760 2 C px 22 0.230540 4 H s - 3 -0.215325 1 O px 17 -0.207405 2 C px - 20 -0.202781 3 H s 23 0.168414 4 H s + 15 0.384460 2 C py 20 -0.226621 3 H s + 4 -0.207734 1 O py 24 0.205982 5 H s + 18 -0.196357 2 C py 21 -0.168691 3 H s + 25 0.153329 5 H s - Vector 5 Occ=2.000000D+00 E=-4.677907D-01 Symmetry=a1 - MO Center= 2.6D-18, 6.9D-18, 4.9D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.686020D-01 Symmetry=a1 + MO Center= -2.2D-18, -1.7D-18, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.451484 1 O pz 16 0.370536 2 C pz - 8 0.357407 1 O pz 2 0.203405 1 O s + 5 0.451545 1 O pz 16 0.370366 2 C pz + 8 0.356182 1 O pz 2 0.205625 1 O s - Vector 6 Occ=2.000000D+00 E=-3.348367D-01 Symmetry=e - MO Center= -6.5D-02, 2.6D-02, 5.2D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-3.322381D-01 Symmetry=e + MO Center= 4.8D-02, -5.4D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.528769 1 O px 6 0.462699 1 O px - 23 0.262492 4 H s 9 0.167559 1 O px - 22 0.163220 4 H s 14 0.155281 2 C px + 4 0.538556 1 O py 7 0.471127 1 O py + 25 0.260080 5 H s 21 -0.182502 3 H s + 10 0.170081 1 O py 24 0.160587 5 H s + 15 0.157733 2 C py - Vector 7 Occ=2.000000D+00 E=-3.348367D-01 Symmetry=e - MO Center= 6.5D-02, -2.6D-02, 5.2D-01, r^2= 1.5D+00 + Vector 7 Occ=2.000000D+00 E=-3.322381D-01 Symmetry=e + MO Center= -4.8D-02, 5.4D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.528769 1 O py 7 0.462699 1 O py - 25 0.235169 5 H s 21 -0.219480 3 H s - 10 0.167559 1 O py 15 0.155281 2 C py + 3 0.538556 1 O px 6 0.471127 1 O px + 23 0.255525 4 H s 21 -0.194946 3 H s + 9 0.170081 1 O px 14 0.157733 2 C px + 22 0.157775 4 H s - Vector 8 Occ=0.000000D+00 E= 1.997175D-01 Symmetry=a1 + Vector 8 Occ=0.000000D+00 E= 2.003722D-01 Symmetry=a1 MO Center= 1.4D-17, 3.1D-17, 2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.421378 1 O pz 13 0.640167 2 C s - 2 -0.530278 1 O s 19 0.328653 2 C pz - 21 0.170647 3 H s 23 0.170647 4 H s - 25 0.170647 5 H s + 11 1.420845 1 O pz 13 0.660341 2 C s + 2 -0.531006 1 O s 19 0.320693 2 C pz + 21 0.161101 3 H s 23 0.161101 4 H s + 25 0.161101 5 H s - Vector 9 Occ=0.000000D+00 E= 2.232685D-01 Symmetry=e - MO Center= 4.0D-02, 7.4D-02, 9.6D-01, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 2.247380D-01 Symmetry=e + MO Center= -8.5D-02, 7.9D-03, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.988334 1 O px 10 0.737628 1 O py - 17 -0.472530 2 C px 18 -0.352666 2 C py - 21 0.342781 3 H s 6 -0.274114 1 O px - 23 -0.214511 4 H s 7 -0.204581 1 O py + 9 1.160717 1 O px 17 -0.560782 2 C px + 10 -0.419106 1 O py 23 -0.350894 4 H s + 6 -0.318492 1 O px 18 0.202484 2 C py + 25 0.201250 5 H s 3 -0.150617 1 O px - Vector 10 Occ=0.000000D+00 E= 2.232685D-01 Symmetry=e - MO Center= -4.0D-02, -7.4D-02, 9.6D-01, r^2= 5.9D+00 + Vector 10 Occ=0.000000D+00 E= 2.247380D-01 Symmetry=e + MO Center= 8.5D-02, -7.9D-03, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.988334 1 O py 9 -0.737628 1 O px - 18 -0.472530 2 C py 17 0.352666 2 C px - 25 -0.321752 5 H s 7 -0.274114 1 O py - 23 0.271962 4 H s 6 0.204581 1 O px + 10 1.160717 1 O py 18 -0.560782 2 C py + 9 0.419106 1 O px 7 -0.318492 1 O py + 21 0.318781 3 H s 25 -0.288986 5 H s + 17 -0.202484 2 C px 4 -0.150617 1 O py - Vector 11 Occ=0.000000D+00 E= 2.945731D-01 Symmetry=a1 - MO Center= 2.8D-16, 8.9D-16, -8.7D-01, r^2= 3.6D+00 + Vector 11 Occ=0.000000D+00 E= 2.954050D-01 Symmetry=a1 + MO Center= -1.2D-15, -6.7D-16, -8.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.553953 2 C s 21 -1.507720 3 H s - 23 -1.507720 4 H s 25 -1.507720 5 H s - 19 -1.209102 2 C pz 2 0.314132 1 O s - 12 -0.258670 2 C s 16 0.201501 2 C pz - 11 -0.192497 1 O pz + 13 2.574311 2 C s 21 -1.523381 3 H s + 23 -1.523381 4 H s 25 -1.523381 5 H s + 19 -1.221467 2 C pz 2 0.310630 1 O s + 12 -0.259351 2 C s 11 -0.214995 1 O pz + 16 0.202247 2 C pz - Vector 12 Occ=0.000000D+00 E= 3.654019D-01 Symmetry=e - MO Center= 1.9D-01, 2.5D-01, -8.3D-01, r^2= 3.4D+00 + Vector 12 Occ=0.000000D+00 E= 3.667337D-01 Symmetry=e + MO Center= 2.7D-01, -1.5D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.020109 3 H s 17 -1.209991 2 C px - 23 -1.135135 4 H s 18 -1.048517 2 C py - 25 -0.884974 5 H s 6 0.291519 1 O px - 7 0.252616 1 O py 14 0.245312 2 C px - 9 -0.214589 1 O px 15 0.212575 2 C py + 25 1.848787 5 H s 21 -1.599081 3 H s + 18 1.567695 2 C py 7 -0.386395 1 O py + 15 -0.325163 2 C py 10 0.281203 1 O py + 23 -0.249706 4 H s 17 0.216145 2 C px + 4 -0.159296 1 O py - Vector 13 Occ=0.000000D+00 E= 3.654019D-01 Symmetry=e - MO Center= -1.9D-01, -2.5D-01, -8.3D-01, r^2= 3.4D+00 + Vector 13 Occ=0.000000D+00 E= 3.667337D-01 Symmetry=e + MO Center= -2.7D-01, 1.5D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -1.821681 5 H s 23 1.677251 4 H s - 18 -1.209991 2 C py 17 1.048517 2 C px - 7 0.291519 1 O py 6 -0.252616 1 O px - 15 0.245312 2 C py 10 -0.214589 1 O py - 14 -0.212575 2 C px 9 0.185952 1 O px + 23 1.990628 4 H s 17 1.567695 2 C px + 21 -1.211565 3 H s 25 -0.779062 5 H s + 6 -0.386395 1 O px 14 -0.325163 2 C px + 9 0.281203 1 O px 18 -0.216145 2 C py + 3 -0.159296 1 O px - Vector 14 Occ=0.000000D+00 E= 4.021537D-01 Symmetry=a1 - MO Center= 2.1D-16, -5.8D-16, -4.2D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 4.038276D-01 Symmetry=a1 + MO Center= -1.2D-16, -4.2D-16, -4.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.624346 2 C s 19 1.107134 2 C pz - 2 -1.059075 1 O s 8 0.807301 1 O pz - 21 -0.584953 3 H s 23 -0.584953 4 H s - 25 -0.584953 5 H s 11 -0.565987 1 O pz - 5 0.288745 1 O pz 12 -0.226804 2 C s + 13 1.560215 2 C s 19 1.136767 2 C pz + 2 -1.075385 1 O s 8 0.808222 1 O pz + 11 -0.556085 1 O pz 21 -0.538976 3 H s + 23 -0.538976 4 H s 25 -0.538976 5 H s + 5 0.285936 1 O pz 12 -0.218575 2 C s - Vector 15 Occ=0.000000D+00 E= 8.134206D-01 Symmetry=e - MO Center= -1.1D-01, -2.0D-01, -4.8D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.178290D-01 Symmetry=e + MO Center= 3.2D-02, 2.2D-01, -4.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.545129 2 C px 18 1.135612 2 C py - 14 0.664684 2 C px 15 0.488518 2 C py - 20 -0.435351 3 H s 21 -0.416729 3 H s - 9 -0.362057 1 O px 22 0.275271 4 H s - 10 -0.266099 1 O py 23 0.263496 4 H s + 18 1.712517 2 C py 17 -0.857015 2 C px + 15 0.739074 2 C py 24 0.432141 5 H s + 25 0.409376 5 H s 10 -0.403584 1 O py + 14 -0.369864 2 C px 22 -0.292792 4 H s + 23 -0.277368 4 H s 7 -0.216786 1 O py - Vector 16 Occ=0.000000D+00 E= 8.134206D-01 Symmetry=e - MO Center= 1.1D-01, 2.0D-01, -4.8D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.178290D-01 Symmetry=e + MO Center= -3.2D-02, -2.2D-01, -4.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.545129 2 C py 17 -1.135612 2 C px - 15 0.664684 2 C py 14 -0.488518 2 C px - 24 0.410278 5 H s 25 0.392728 5 H s - 10 -0.362057 1 O py 22 -0.343772 4 H s - 23 -0.329067 4 H s 9 0.266099 1 O px + 17 1.712517 2 C px 18 0.857015 2 C py + 14 0.739074 2 C px 20 -0.418540 3 H s + 9 -0.403584 1 O px 21 -0.396492 3 H s + 15 0.369864 2 C py 22 0.329950 4 H s + 23 0.312568 4 H s 6 -0.216786 1 O px - Vector 17 Occ=0.000000D+00 E= 8.494620D-01 Symmetry=a1 - MO Center= 2.7D-17, 2.1D-17, -3.1D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.550850D-01 Symmetry=a1 + MO Center= -7.4D-17, -1.0D-16, -2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.072115 2 C pz 19 1.030495 2 C pz - 13 -0.480342 2 C s 5 -0.390511 1 O pz - 12 0.325084 2 C s 2 -0.277429 1 O s - 21 0.275269 3 H s 23 0.275269 4 H s - 25 0.275269 5 H s 8 -0.249267 1 O pz + 16 1.071688 2 C pz 19 1.038283 2 C pz + 13 -0.493735 2 C s 5 -0.393973 1 O pz + 12 0.333871 2 C s 21 0.283285 3 H s + 23 0.283285 4 H s 25 0.283285 5 H s + 2 -0.275172 1 O s 8 -0.256638 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20140609 + x = 0.00000000 y = 0.00000000 z = 0.21128794 moments of inertia (a.u.) ------------------ - 69.632029602621 0.000000000000 0.000000000000 - 0.000000000000 69.632029602621 0.000000000000 - 0.000000000000 0.000000000000 10.989876912915 + 69.528254205078 0.000000000000 0.000000000000 + 0.000000000000 69.528254205078 0.000000000000 + 0.000000000000 0.000000000000 10.945733860081 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 6 7.13 0.83 1.06 2.68 2.23 0.33 - 2 C 4 4.11 0.89 0.33 1.99 0.90 - 3 H 1 0.92 0.56 0.36 - 4 H 1 0.92 0.56 0.36 - 5 H 1 0.92 0.56 0.36 + 1 O 6 7.12 0.83 1.06 2.68 2.23 0.33 + 2 C 4 4.10 0.89 0.33 1.98 0.89 + 3 H 1 0.93 0.56 0.37 + 4 H 1 0.93 0.56 0.37 + 5 H 1 0.93 0.56 0.37 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -2316,14 +2327,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.206422 0.000000 -0.631545 + 1 0 0 1 -2.191954 0.000000 -0.540699 - 2 2 0 0 -11.831280 0.000000 5.452274 + 2 2 0 0 -11.867294 0.000000 5.430374 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.831280 0.000000 5.452274 + 2 0 2 0 -11.867294 0.000000 5.430374 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.649774 0.000000 30.595466 + 2 0 0 2 -15.707250 0.000000 30.690110 Parallel integral file used 4 records with 0 large values @@ -2342,11 +2353,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.578749 0.000000 0.000000 -0.000688 - 2 c 0.000000 0.000000 -1.107025 0.000000 0.000000 0.000557 - 3 h 1.348119 1.348119 -1.891979 -0.000134 -0.000134 0.000043 - 4 h -1.841565 0.493446 -1.891979 0.000183 -0.000049 0.000043 - 5 h 0.493446 -1.841565 -1.891979 -0.000049 0.000183 0.000043 + 1 o 0.000000 0.000000 1.586654 0.000000 0.000000 0.000086 + 2 c 0.000000 0.000000 -1.089918 0.000000 0.000000 0.006715 + 3 h 1.345409 1.345409 -1.900317 0.000338 0.000338 -0.002267 + 4 h -1.837863 0.492454 -1.900317 -0.000462 0.000124 -0.002267 + 5 h 0.492454 -1.837863 -1.900317 0.000124 -0.000462 -0.002267 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -2358,8 +2369,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -23.04490444 -3.0D-04 0.00069 0.00024 0.01246 0.03065 4.7 - ok +@ 2 -23.04337437 -6.6D-05 0.00133 0.00105 0.00632 0.01488 4.7 + @@ -2370,16 +2381,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42125 -0.00069 - 2 Stretch 2 3 1.09106 -0.00019 - 3 Stretch 2 4 1.09106 -0.00019 - 4 Stretch 2 5 1.09106 -0.00019 - 5 Bend 1 2 3 112.37790 0.00002 - 6 Bend 1 2 4 112.37790 0.00002 - 7 Bend 1 2 5 112.37790 0.00002 - 8 Bend 3 2 4 106.41459 -0.00002 - 9 Bend 3 2 5 106.41459 -0.00002 - 10 Bend 4 2 5 106.41459 -0.00002 + 1 Stretch 1 2 1.41638 0.00009 + 2 Stretch 2 3 1.09439 0.00133 + 3 Stretch 2 4 1.09439 0.00133 + 4 Stretch 2 5 1.09439 0.00133 + 5 Bend 1 2 3 113.07020 0.00092 + 6 Bend 1 2 4 113.07020 0.00092 + 7 Bend 1 2 5 113.07020 0.00092 + 8 Bend 3 2 4 105.64464 -0.00103 + 9 Bend 3 2 5 105.64464 -0.00103 + 10 Bend 4 2 5 105.64464 -0.00103 --------------- @@ -2392,7 +2403,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 1.720 @@ -2405,24 +2416,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57973181 1.720 - 2 0.00000000 0.00000000 -1.10785390 2.000 - 3 1.34865124 1.34865124 -1.89203064 1.300 - 4 -1.84229186 0.49364062 -1.89203064 1.300 - 5 0.49364062 -1.84229186 -1.89203064 1.300 + 1 0.00000000 0.00000000 1.57649804 1.720 + 2 0.00000000 0.00000000 -1.10717883 2.000 + 3 1.34883566 1.34883566 -1.89117774 1.300 + 4 -1.84254378 0.49370812 -1.89117774 1.300 + 5 0.49370812 -1.84254378 -1.89117774 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 309 ) 309 - 3 ( 15, 195 ) 195 - 4 ( 12, 190 ) 190 - 5 ( 12, 190 ) 190 - number of -cosmo- surface points = 92 - molecular surface = 66.352 angstrom**2 - molecular volume = 37.636 angstrom**3 - G(cav/disp) = 1.192 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 250 ) 250 + 3 ( 15, 179 ) 179 + 4 ( 11, 171 ) 171 + 5 ( 11, 171 ) 171 + number of -cosmo- surface points = 86 + molecular surface = 57.370 angstrom**2 + molecular volume = 32.305 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -2438,8 +2449,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2461,7 +2472,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 4.8s + Forming initial guess at 4.7s Loading old vectors from job with title : @@ -2484,7 +2495,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 4.8s + Starting SCF solution at 4.7s @@ -2501,9 +2512,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -2512,36 +2523,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.8998206212 1.97D-01 1.06D-01 1.4 - 2 -22.9056361685 1.08D-01 4.90D-02 1.4 - 3 -22.9065613646 7.77D-03 2.51D-03 1.4 - 4 -22.9065733569 5.98D-05 1.94D-05 1.5 + 1 -22.9003349131 1.90D-01 1.07D-01 1.4 + 2 -22.9057025689 1.09D-01 5.02D-02 1.4 + 3 -22.9065941684 6.93D-03 2.55D-03 1.4 + 4 -22.9066043194 1.81D-05 6.76D-06 1.5 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0391583403 1.69D-01 8.82D-02 1.5 - 2 -23.0446670020 3.20D-02 1.82D-02 1.5 - 3 -23.0448974046 6.20D-03 3.41D-03 1.6 - 4 -23.0449056753 1.16D-03 6.22D-04 1.6 - 5 -23.0449059907 2.20D-04 1.17D-04 1.6 - 6 -23.0449059809 4.19D-05 2.34D-05 1.7 + 1 -23.0378946840 1.66D-01 8.70D-02 1.5 + 2 -23.0432155427 3.12D-02 1.78D-02 1.5 + 3 -23.0434347645 6.00D-03 3.29D-03 1.6 + 4 -23.0434425287 1.12D-03 5.96D-04 1.6 + 5 -23.0434428101 2.09D-04 1.12D-04 1.6 + 6 -23.0434428074 3.95D-05 2.20D-05 1.7 COSMO solvation results ----------------------- - gas phase energy = -22.9065733569 - sol phase energy = -23.0449059809 - (electrostatic) solvation energy = 0.1383326240 ( 86.81 kcal/mol) + gas phase energy = -22.9066043194 + sol phase energy = -23.0434428074 + (electrostatic) solvation energy = 0.1368384880 ( 85.87 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.044905980874 - One-electron energy = -84.355931238439 - Two-electron energy = 37.870634834054 - Nuclear repulsion energy = 20.201226024107 + Total SCF energy = -23.043442807429 + One-electron energy = -84.330916240539 + Two-electron energy = 37.874368362458 + Nuclear repulsion energy = 20.217586273110 Time for solution = 0.3s @@ -2565,197 +2576,196 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -1.1998 - 2 -0.8589 - 3 -0.5557 - 4 -0.5557 - 5 -0.4675 - 6 -0.3349 - 7 -0.3349 - 8 0.1997 - 9 0.2233 - 10 0.2233 - 11 0.2945 - 12 0.3653 - 13 0.3653 - 14 0.4020 - 15 0.8134 - 16 0.8134 - 17 0.8487 + 1 -1.1974 + 2 -0.8568 + 3 -0.5536 + 4 -0.5536 + 5 -0.4658 + 6 -0.3319 + 7 -0.3319 + 8 0.2003 + 9 0.2251 + 10 0.2251 + 11 0.2958 + 12 0.3669 + 13 0.3669 + 14 0.4046 + 15 0.8157 + 16 0.8157 + 17 0.8526 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000D+00 E=-1.199789D+00 Symmetry=a1 - MO Center= -4.3D-19, -4.3D-19, 5.0D-01, r^2= 6.7D-01 + Vector 1 Occ=2.000000D+00 E=-1.197444D+00 Symmetry=a1 + MO Center= 4.3D-19, 4.3D-19, 4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.458839 1 O s 1 -0.395545 1 O s - 12 -0.227526 2 C s + 2 0.458148 1 O s 1 -0.395465 1 O s + 12 -0.228689 2 C s - Vector 2 Occ=2.000000D+00 E=-8.589116D-01 Symmetry=a1 - MO Center= -2.1D-17, -2.3D-17, -5.9D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.567887D-01 Symmetry=a1 + MO Center= 2.3D-17, 1.9D-17, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.428265 2 C s 2 0.279367 1 O s - 13 -0.195749 2 C s 1 -0.186195 1 O s - 20 -0.150533 3 H s 22 -0.150533 4 H s - 24 -0.150533 5 H s + 12 0.427642 2 C s 2 0.278889 1 O s + 13 -0.194284 2 C s 1 -0.186488 1 O s + 20 -0.150577 3 H s 22 -0.150577 4 H s + 24 -0.150577 5 H s - Vector 3 Occ=2.000000D+00 E=-5.556566D-01 Symmetry=e - MO Center= 1.6D-01, -1.0D-01, -5.1D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.535963D-01 Symmetry=e + MO Center= -2.7D-03, -1.9D-01, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.407063 2 C py 24 0.234765 5 H s - 4 -0.216221 1 O py 18 -0.208634 2 C py - 20 -0.196267 3 H s 25 0.171540 5 H s + 15 0.377390 2 C py 24 0.249897 5 H s + 4 -0.199717 1 O py 18 -0.191623 2 C py + 25 0.184533 5 H s 14 -0.159488 2 C px + 22 -0.155015 4 H s - Vector 4 Occ=2.000000D+00 E=-5.556566D-01 Symmetry=e - MO Center= -1.6D-01, 1.0D-01, -5.1D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.535963D-01 Symmetry=e + MO Center= 2.7D-03, 1.9D-01, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.407063 2 C px 22 0.248856 4 H s - 3 -0.216221 1 O px 17 -0.208634 2 C px - 23 0.181836 4 H s 20 -0.157769 3 H s + 14 0.377390 2 C px 20 -0.233776 3 H s + 3 -0.199717 1 O px 22 0.199058 4 H s + 17 -0.191623 2 C px 21 -0.172628 3 H s + 15 0.159488 2 C py - Vector 5 Occ=2.000000D+00 E=-4.675026D-01 Symmetry=a1 - MO Center= -4.3D-18, -1.6D-17, 4.9D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.658032D-01 Symmetry=a1 + MO Center= 2.6D-18, 3.5D-18, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.451365 1 O pz 16 0.370515 2 C pz - 8 0.357475 1 O pz 2 0.203208 1 O s + 5 0.451415 1 O pz 16 0.370511 2 C pz + 8 0.357296 1 O pz 2 0.203432 1 O s - Vector 6 Occ=2.000000D+00 E=-3.349073D-01 Symmetry=e - MO Center= -6.7D-02, 2.0D-02, 5.2D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-3.319306D-01 Symmetry=e + MO Center= 5.2D-02, -4.7D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.523482 1 O px 6 0.457968 1 O px - 23 0.262534 4 H s 9 0.165914 1 O px - 22 0.163257 4 H s 14 0.153560 2 C px + 4 0.540159 1 O py 7 0.472197 1 O py + 25 0.252971 5 H s 21 -0.191107 3 H s + 10 0.171801 1 O py 15 0.156667 2 C py + 24 0.156204 5 H s - Vector 7 Occ=2.000000D+00 E=-3.349073D-01 Symmetry=e - MO Center= 6.7D-02, -2.0D-02, 5.2D-01, r^2= 1.5D+00 + Vector 7 Occ=2.000000D+00 E=-3.319306D-01 Symmetry=e + MO Center= -5.2D-02, 4.7D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.523482 1 O py 7 0.457968 1 O py - 25 0.229286 5 H s 21 -0.225437 3 H s - 10 0.165914 1 O py 15 0.153560 2 C py + 3 0.540159 1 O px 6 0.472197 1 O px + 23 0.256388 4 H s 21 -0.181770 3 H s + 9 0.171801 1 O px 22 0.158314 4 H s + 14 0.156667 2 C px - Vector 8 Occ=0.000000D+00 E= 1.996887D-01 Symmetry=a1 - MO Center= -7.8D-18, 3.5D-18, 2.1D+00, r^2= 4.1D+00 + Vector 8 Occ=0.000000D+00 E= 2.002654D-01 Symmetry=a1 + MO Center= 4.3D-18, 4.2D-17, 2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.421181 1 O pz 13 0.640828 2 C s - 2 -0.530303 1 O s 19 0.329229 2 C pz - 21 0.170371 3 H s 23 0.170371 4 H s - 25 0.170371 5 H s + 11 1.422288 1 O pz 13 0.637563 2 C s + 2 -0.529416 1 O s 19 0.326460 2 C pz + 21 0.171551 3 H s 23 0.171551 4 H s + 25 0.171551 5 H s - Vector 9 Occ=0.000000D+00 E= 2.233093D-01 Symmetry=e - MO Center= -2.3D-02, 8.1D-02, 9.6D-01, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 2.250550D-01 Symmetry=e + MO Center= 4.6D-02, -7.3D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.194073 1 O px 17 -0.570790 2 C px - 6 -0.331462 1 O px 10 0.307907 1 O py - 23 -0.301521 4 H s 21 0.298254 3 H s - 3 -0.156860 1 O px + 10 1.225286 1 O py 18 -0.591366 2 C py + 25 -0.347557 5 H s 7 -0.338881 1 O py + 21 0.219415 3 H s 4 -0.160297 1 O py - Vector 10 Occ=0.000000D+00 E= 2.233093D-01 Symmetry=e - MO Center= 2.3D-02, -8.1D-02, 9.6D-01, r^2= 5.9D+00 + Vector 10 Occ=0.000000D+00 E= 2.250550D-01 Symmetry=e + MO Center= -4.6D-02, 7.3D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.194073 1 O py 18 -0.570790 2 C py - 25 -0.346280 5 H s 7 -0.331462 1 O py - 9 -0.307907 1 O px 21 0.175969 3 H s - 23 0.170311 4 H s 4 -0.156860 1 O py + 9 1.225286 1 O px 17 -0.591366 2 C px + 6 -0.338881 1 O px 23 -0.327341 4 H s + 21 0.274644 3 H s 3 -0.160297 1 O px - Vector 11 Occ=0.000000D+00 E= 2.944970D-01 Symmetry=a1 - MO Center= -3.6D-16, 3.3D-16, -8.7D-01, r^2= 3.6D+00 + Vector 11 Occ=0.000000D+00 E= 2.958388D-01 Symmetry=a1 + MO Center= 1.4D-15, 1.3D-15, -8.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.551398 2 C s 21 -1.506403 3 H s - 23 -1.506403 4 H s 25 -1.506403 5 H s - 19 -1.207621 2 C pz 2 0.313676 1 O s - 12 -0.258689 2 C s 16 0.201558 2 C pz - 11 -0.192110 1 O pz + 13 2.566559 2 C s 21 -1.511386 3 H s + 23 -1.511386 4 H s 25 -1.511386 5 H s + 19 -1.198798 2 C pz 2 0.305719 1 O s + 12 -0.258534 2 C s 16 0.202098 2 C pz + 11 -0.196478 1 O pz - Vector 12 Occ=0.000000D+00 E= 3.652586D-01 Symmetry=e - MO Center= 2.0D-01, 2.4D-01, -8.3D-01, r^2= 3.4D+00 + Vector 12 Occ=0.000000D+00 E= 3.669108D-01 Symmetry=e + MO Center= -5.3D-02, 3.1D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.021693 3 H s 17 -1.189693 2 C px - 23 -1.102962 4 H s 18 -1.070766 2 C py - 25 -0.918731 5 H s 6 0.286360 1 O px - 7 0.257734 1 O py 14 0.241249 2 C px - 15 0.217132 2 C py 9 -0.211133 1 O px + 21 1.796776 3 H s 23 -1.705115 4 H s + 17 -1.523842 2 C px 18 -0.483268 2 C py + 6 0.369342 1 O px 14 0.310103 2 C px + 9 -0.274621 1 O px 3 0.151073 1 O px - Vector 13 Occ=0.000000D+00 E= 3.652586D-01 Symmetry=e - MO Center= -2.0D-01, -2.4D-01, -8.3D-01, r^2= 3.4D+00 + Vector 13 Occ=0.000000D+00 E= 3.669108D-01 Symmetry=e + MO Center= 5.3D-02, -3.1D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -1.804020 5 H s 23 1.697655 4 H s - 18 -1.189693 2 C py 17 1.070766 2 C px - 7 0.286360 1 O py 6 -0.257734 1 O px - 15 0.241249 2 C py 14 -0.217132 2 C px - 10 -0.211133 1 O py 9 0.190028 1 O px + 25 2.021818 5 H s 18 1.523842 2 C py + 23 -1.090289 4 H s 21 -0.931528 3 H s + 17 -0.483268 2 C px 7 -0.369342 1 O py + 15 -0.310103 2 C py 10 0.274621 1 O py + 4 -0.151073 1 O py - Vector 14 Occ=0.000000D+00 E= 4.019792D-01 Symmetry=a1 - MO Center= -1.5D-16, 5.7D-16, -4.2D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 4.045921D-01 Symmetry=a1 + MO Center= 2.0D-16, -3.8D-16, -4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.622287 2 C s 19 1.105387 2 C pz - 2 -1.056697 1 O s 8 0.807585 1 O pz - 21 -0.585285 3 H s 23 -0.585285 4 H s - 25 -0.585285 5 H s 11 -0.566575 1 O pz - 5 0.289302 1 O pz 12 -0.227312 2 C s + 13 1.605870 2 C s 19 1.119563 2 C pz + 2 -1.064910 1 O s 8 0.808067 1 O pz + 21 -0.573657 3 H s 23 -0.573657 4 H s + 25 -0.573657 5 H s 11 -0.562694 1 O pz + 5 0.287852 1 O pz 12 -0.226523 2 C s - Vector 15 Occ=0.000000D+00 E= 8.133928D-01 Symmetry=e - MO Center= -2.1D-01, -8.4D-02, -4.8D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.157351D-01 Symmetry=e + MO Center= 1.5D-01, -1.7D-01, -4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.602243 2 C py 17 1.052566 2 C px - 15 0.689596 2 C py 14 0.453019 2 C px - 20 -0.431170 3 H s 21 -0.412685 3 H s - 10 -0.375207 1 O py 24 0.292898 5 H s - 25 0.280341 5 H s 9 -0.246486 1 O px + 17 1.918316 2 C px 14 0.824141 2 C px + 9 -0.447674 1 O px 22 0.420581 4 H s + 23 0.404590 4 H s 20 -0.323747 3 H s + 21 -0.311437 3 H s 6 -0.242824 1 O px - Vector 16 Occ=0.000000D+00 E= 8.133928D-01 Symmetry=e - MO Center= 2.1D-01, 8.4D-02, -4.8D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.157351D-01 Symmetry=e + MO Center= -1.5D-01, 1.7D-01, -4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.602243 2 C px 18 -1.052566 2 C py - 14 0.689596 2 C px 15 -0.453019 2 C py - 22 0.418041 4 H s 23 0.400118 4 H s - 9 -0.375207 1 O px 24 -0.328767 5 H s - 25 -0.314672 5 H s 10 0.246486 1 O py + 18 1.918316 2 C py 15 0.824141 2 C py + 10 -0.447674 1 O py 24 0.429738 5 H s + 25 0.413398 5 H s 20 -0.298730 3 H s + 21 -0.287372 3 H s 7 -0.242824 1 O py - Vector 17 Occ=0.000000D+00 E= 8.487260D-01 Symmetry=a1 - MO Center= 1.1D-17, 1.4D-17, -3.1D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.526486D-01 Symmetry=a1 + MO Center= 2.4D-17, 2.0D-17, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.071754 2 C pz 19 1.031393 2 C pz - 13 -0.476121 2 C s 5 -0.390103 1 O pz - 12 0.324449 2 C s 2 -0.279383 1 O s - 21 0.273852 3 H s 23 0.273852 4 H s - 25 0.273852 5 H s 8 -0.247142 1 O pz + 16 1.072716 2 C pz 19 1.029702 2 C pz + 13 -0.495795 2 C s 5 -0.390476 1 O pz + 12 0.322280 2 C s 21 0.279605 3 H s + 23 0.279605 4 H s 25 0.279605 5 H s + 2 -0.273820 1 O s 8 -0.252990 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20158735 + x = 0.00000000 y = 0.00000000 z = 0.20026412 moments of inertia (a.u.) ------------------ - 69.706367244000 0.000000000000 0.000000000000 - 0.000000000000 69.706367244000 0.000000000000 - 0.000000000000 0.000000000000 10.998556563211 + 69.533413232023 0.000000000000 0.000000000000 + 0.000000000000 69.533413232023 0.000000000000 + 0.000000000000 0.000000000000 11.001564726942 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 6 7.13 0.83 1.06 2.68 2.24 0.33 - 2 C 4 4.11 0.89 0.33 1.99 0.90 + 1 O 6 7.13 0.83 1.06 2.68 2.23 0.33 + 2 C 4 4.10 0.89 0.33 1.99 0.89 3 H 1 0.92 0.56 0.36 4 H 1 0.92 0.56 0.36 5 H 1 0.92 0.56 0.36 @@ -2769,21 +2779,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.208273 0.000000 -0.629117 + 1 0 0 1 -2.199185 0.000000 -0.643260 - 2 2 0 0 -11.831850 0.000000 5.456581 + 2 2 0 0 -11.845005 0.000000 5.458073 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.831850 0.000000 5.456581 + 2 0 2 0 -11.845005 0.000000 5.458073 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.653033 0.000000 30.622016 + 2 0 0 2 -15.687625 0.000000 30.545116 Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-1.6D-06 hess= 3.3D-08 energy= -23.044906 mode=restrict - new step= 4.00 predicted energy= -23.044910 + step= 1.00 grad=-1.7D-04 hess= 1.0D-04 energy= -23.043443 mode=downhill + new step= 0.83 predicted energy= -23.043446 -------- Step 3 @@ -2797,11 +2807,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83751659 - 2 c 6.0000 0.00000000 0.00000000 -0.58756829 - 3 h 1.0000 0.71452023 0.71452023 -1.00129998 - 4 h 1.0000 -0.97605279 0.26153256 -1.00129998 - 5 h 1.0000 0.26153256 -0.97605279 -1.00129998 + 1 o 8.0000 0.00000000 0.00000000 0.83514509 + 2 c 6.0000 0.00000000 0.00000000 -0.58437140 + 3 h 1.0000 0.71347850 0.71347850 -1.00157512 + 4 h 1.0000 -0.97462976 0.26115126 -1.00157512 + 5 h 1.0000 0.26115126 -0.97462976 -1.00157512 Atomic Mass ----------- @@ -2811,13 +2821,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5073944550 + Effective nuclear repulsion energy (a.u.) 33.5863230125 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.3228087106 + 0.0000000000 0.0000000000 0.3216446584 Symmetry information -------------------- @@ -2842,7 +2852,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 1.720 @@ -2855,24 +2865,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.58267687 1.720 - 2 0.00000000 0.00000000 -1.11034307 2.000 - 3 1.35024746 1.35024746 -1.89218260 1.300 - 4 -1.84447233 0.49422487 -1.89218260 1.300 - 5 0.49422487 -1.84447233 -1.89218260 1.300 + 1 0.00000000 0.00000000 1.57819539 1.720 + 2 0.00000000 0.00000000 -1.10430181 2.000 + 3 1.34827886 1.34827886 -1.89270253 1.300 + 4 -1.84178318 0.49350432 -1.89270253 1.300 + 5 0.49350432 -1.84178318 -1.89270253 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 309 ) 309 - 3 ( 15, 195 ) 195 - 4 ( 12, 191 ) 191 - 5 ( 12, 191 ) 191 - number of -cosmo- surface points = 92 - molecular surface = 66.418 angstrom**2 - molecular volume = 37.664 angstrom**3 - G(cav/disp) = 1.192 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 250 ) 250 + 3 ( 15, 179 ) 179 + 4 ( 11, 171 ) 171 + 5 ( 11, 171 ) 171 + number of -cosmo- surface points = 86 + molecular surface = 57.370 angstrom**2 + molecular volume = 32.305 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -2888,8 +2898,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2951,9 +2961,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -2962,36 +2972,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.8997535091 1.97D-01 1.08D-01 1.7 - 2 -22.9055626262 1.09D-01 4.33D-02 1.7 - 3 -22.9065046266 7.93D-03 2.54D-03 1.7 - 4 -22.9065170654 6.05D-05 1.98D-05 1.8 + 1 -22.9001055930 1.94D-01 1.03D-01 1.7 + 2 -22.9057812806 1.04D-01 4.72D-02 1.7 + 3 -22.9066628757 7.37D-03 2.46D-03 1.7 + 4 -22.9066738419 1.94D-05 5.42D-06 1.8 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0391326372 1.69D-01 8.88D-02 1.8 - 2 -23.0446611241 3.21D-02 1.84D-02 1.8 - 3 -23.0448930703 6.22D-03 3.44D-03 1.9 - 4 -23.0449014465 1.17D-03 6.29D-04 1.9 - 5 -23.0449017451 2.22D-04 1.19D-04 1.9 - 6 -23.0449017538 4.23D-05 2.38D-05 2.0 + 1 -23.0378992125 1.66D-01 8.67D-02 1.8 + 2 -23.0432151904 3.13D-02 1.78D-02 1.8 + 3 -23.0434347823 6.01D-03 3.29D-03 1.9 + 4 -23.0434425759 1.12D-03 5.96D-04 1.9 + 5 -23.0434428602 2.10D-04 1.12D-04 1.9 + 6 -23.0434428537 3.97D-05 2.21D-05 2.0 COSMO solvation results ----------------------- - gas phase energy = -22.9065170654 - sol phase energy = -23.0449017538 - (electrostatic) solvation energy = 0.1383846884 ( 86.84 kcal/mol) + gas phase energy = -22.9066738419 + sol phase energy = -23.0434428537 + (electrostatic) solvation energy = 0.1367690119 ( 85.82 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.044901753804 - One-electron energy = -84.305843915832 - Two-electron energy = 37.847686779690 - Nuclear repulsion energy = 20.174388477837 + Total SCF energy = -23.043442853729 + One-electron energy = -84.327450078025 + Two-electron energy = 37.872300127749 + Nuclear repulsion energy = 20.216408907196 Time for solution = 0.3s @@ -3015,202 +3025,203 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -1.1987 - 2 -0.8589 - 3 -0.5554 - 4 -0.5554 - 5 -0.4666 - 6 -0.3351 - 7 -0.3351 - 8 0.1996 - 9 0.2234 - 10 0.2234 - 11 0.2943 - 12 0.3648 - 13 0.3648 - 14 0.4015 - 15 0.8133 - 16 0.8133 - 17 0.8465 + 1 -1.1977 + 2 -0.8568 + 3 -0.5533 + 4 -0.5533 + 5 -0.4663 + 6 -0.3320 + 7 -0.3320 + 8 0.2003 + 9 0.2250 + 10 0.2250 + 11 0.2958 + 12 0.3669 + 13 0.3669 + 14 0.4045 + 15 0.8161 + 16 0.8161 + 17 0.8531 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000D+00 E=-1.198661D+00 Symmetry=a1 - MO Center= 6.5D-19, 0.0D+00, 5.0D-01, r^2= 6.7D-01 + Vector 1 Occ=2.000000D+00 E=-1.197737D+00 Symmetry=a1 + MO Center= 1.5D-18, 0.0D+00, 4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.459553 1 O s 1 -0.395762 1 O s - 12 -0.226790 2 C s + 2 0.458094 1 O s 1 -0.395535 1 O s + 12 -0.228680 2 C s - Vector 2 Occ=2.000000D+00 E=-8.589053D-01 Symmetry=a1 - MO Center= -8.7D-19, 5.2D-18, -5.9D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.568094D-01 Symmetry=a1 + MO Center= -8.2D-18, 1.7D-17, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.428658 2 C s 2 0.279161 1 O s - 13 -0.196040 2 C s 1 -0.186064 1 O s - 20 -0.150435 3 H s 22 -0.150435 4 H s - 24 -0.150435 5 H s + 12 0.427483 2 C s 2 0.278486 1 O s + 13 -0.194601 2 C s 1 -0.186251 1 O s + 20 -0.150562 3 H s 22 -0.150562 4 H s + 24 -0.150562 5 H s - Vector 3 Occ=2.000000D+00 E=-5.554017D-01 Symmetry=e - MO Center= -1.8D-01, 5.3D-02, -5.2D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.533267D-01 Symmetry=e + MO Center= 5.9D-02, -1.8D-01, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.397056 2 C px 22 0.252097 4 H s - 3 -0.209950 1 O px 17 -0.203638 2 C px - 23 0.184337 4 H s + 15 0.398625 2 C py 24 0.251902 5 H s + 4 -0.211683 1 O py 18 -0.202598 2 C py + 25 0.186264 5 H s - Vector 4 Occ=2.000000D+00 E=-5.554017D-01 Symmetry=e - MO Center= 1.8D-01, -5.3D-02, -5.2D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.533267D-01 Symmetry=e + MO Center= -5.9D-02, 1.8D-01, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.397056 2 C py 24 0.220122 5 H s - 20 -0.216522 3 H s 4 -0.209950 1 O py - 18 -0.203638 2 C py 25 0.160957 5 H s - 21 -0.158325 3 H s + 14 0.398625 2 C px 22 0.222044 4 H s + 20 -0.214262 3 H s 3 -0.211683 1 O px + 17 -0.202598 2 C px 23 0.164187 4 H s + 21 -0.158433 3 H s - Vector 5 Occ=2.000000D+00 E=-4.666357D-01 Symmetry=a1 - MO Center= -2.6D-18, 1.0D-17, 4.9D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.662655D-01 Symmetry=a1 + MO Center= -5.2D-18, -6.9D-18, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.451011 1 O pz 16 0.370448 2 C pz - 8 0.357674 1 O pz 2 0.202620 1 O s + 5 0.451437 1 O pz 16 0.370487 2 C pz + 8 0.357113 1 O pz 2 0.203794 1 O s - Vector 6 Occ=2.000000D+00 E=-3.351147D-01 Symmetry=e - MO Center= 6.6D-02, -2.0D-02, 5.3D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-3.319796D-01 Symmetry=e + MO Center= 2.9D-02, -6.4D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.523861 1 O py 7 0.457986 1 O py - 25 0.228247 5 H s 21 -0.224416 3 H s - 10 0.166126 1 O py 15 0.153173 2 C py + 4 0.531601 1 O py 7 0.464768 1 O py + 25 0.263353 5 H s 10 0.168880 1 O py + 24 0.162614 5 H s 15 0.154429 2 C py + 21 -0.150948 3 H s - Vector 7 Occ=2.000000D+00 E=-3.351147D-01 Symmetry=e - MO Center= -6.6D-02, 2.0D-02, 5.3D-01, r^2= 1.5D+00 + Vector 7 Occ=2.000000D+00 E=-3.319796D-01 Symmetry=e + MO Center= -2.9D-02, 6.4D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.523861 1 O px 6 0.457986 1 O px - 23 0.261345 4 H s 9 0.166126 1 O px - 22 0.162547 4 H s 14 0.153173 2 C px + 3 0.531601 1 O px 6 0.464768 1 O px + 23 0.239196 4 H s 21 -0.216944 3 H s + 9 0.168880 1 O px 14 0.154429 2 C px - Vector 8 Occ=0.000000D+00 E= 1.996027D-01 Symmetry=a1 - MO Center= -4.3D-17, -8.0D-17, 2.1D+00, r^2= 4.1D+00 + Vector 8 Occ=0.000000D+00 E= 2.002857D-01 Symmetry=a1 + MO Center= -3.8D-17, -5.9D-17, 2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.420587 1 O pz 13 0.642765 2 C s - 2 -0.530375 1 O s 19 0.330973 2 C pz - 21 0.169564 3 H s 23 0.169564 4 H s - 25 0.169564 5 H s + 11 1.422063 1 O pz 13 0.641322 2 C s + 2 -0.529691 1 O s 19 0.325543 2 C pz + 21 0.169839 3 H s 23 0.169839 4 H s + 25 0.169839 5 H s - Vector 9 Occ=0.000000D+00 E= 2.234320D-01 Symmetry=e - MO Center= -1.9D-02, 8.2D-02, 9.6D-01, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 2.250070D-01 Symmetry=e + MO Center= 5.7D-02, 6.4D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.185201 1 O px 17 -0.566234 2 C px - 10 0.339226 1 O py 6 -0.329851 1 O px - 21 0.302572 3 H s 23 -0.296701 4 H s - 18 -0.162066 2 C py 3 -0.156066 1 O px + 9 0.896477 1 O px 10 0.846690 1 O py + 17 -0.432768 2 C px 18 -0.408734 2 C py + 21 0.351518 3 H s 6 -0.247611 1 O px + 7 -0.233860 1 O py 23 -0.184454 4 H s + 25 -0.167065 5 H s - Vector 10 Occ=0.000000D+00 E= 2.234320D-01 Symmetry=e - MO Center= 1.9D-02, -8.2D-02, 9.6D-01, r^2= 5.9D+00 + Vector 10 Occ=0.000000D+00 E= 2.250070D-01 Symmetry=e + MO Center= -5.7D-02, -6.4D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.185201 1 O py 18 -0.566234 2 C py - 25 -0.345990 5 H s 9 -0.339226 1 O px - 7 -0.329851 1 O py 23 0.178079 4 H s - 21 0.167911 3 H s 17 0.162066 2 C px - 4 -0.156066 1 O py + 10 -0.896477 1 O py 9 0.846690 1 O px + 18 0.432768 2 C py 17 -0.408734 2 C px + 25 0.309444 5 H s 23 -0.299404 4 H s + 7 0.247611 1 O py 6 -0.233860 1 O px - Vector 11 Occ=0.000000D+00 E= 2.942719D-01 Symmetry=a1 - MO Center= -6.4D-16, -4.4D-16, -8.7D-01, r^2= 3.6D+00 + Vector 11 Occ=0.000000D+00 E= 2.957787D-01 Symmetry=a1 + MO Center= 9.2D-16, 3.3D-16, -8.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.543779 2 C s 21 -1.502455 3 H s - 23 -1.502455 4 H s 25 -1.502455 5 H s - 19 -1.203185 2 C pz 2 0.312295 1 O s - 12 -0.258737 2 C s 16 0.201730 2 C pz - 11 -0.190920 1 O pz + 13 2.567959 2 C s 21 -1.513441 3 H s + 23 -1.513441 4 H s 25 -1.513441 5 H s + 19 -1.202568 2 C pz 2 0.306504 1 O s + 12 -0.258685 2 C s 16 0.202125 2 C pz + 11 -0.199569 1 O pz - Vector 12 Occ=0.000000D+00 E= 3.648359D-01 Symmetry=e - MO Center= -2.2D-01, -2.3D-01, -8.3D-01, r^2= 3.4D+00 + Vector 12 Occ=0.000000D+00 E= 3.668884D-01 Symmetry=e + MO Center= 8.9D-02, 3.0D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -1.766445 5 H s 23 1.735648 4 H s - 18 -1.147851 2 C py 17 1.113409 2 C px - 7 0.275509 1 O py 6 -0.267242 1 O px - 15 0.232918 2 C py 14 -0.225929 2 C px - 10 -0.204123 1 O py 9 0.197998 1 O px + 21 1.959456 3 H s 23 -1.408140 4 H s + 17 -1.370403 2 C px 18 -0.817932 2 C py + 25 -0.551316 5 H s 6 0.333092 1 O px + 14 0.279771 2 C px 9 -0.246786 1 O px + 7 0.198808 1 O py 15 0.166983 2 C py - Vector 13 Occ=0.000000D+00 E= 3.648359D-01 Symmetry=e - MO Center= 2.2D-01, 2.3D-01, -8.3D-01, r^2= 3.4D+00 + Vector 13 Occ=0.000000D+00 E= 3.668884D-01 Symmetry=e + MO Center= -8.9D-02, -3.0D-01, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.021934 3 H s 17 -1.147851 2 C px - 18 -1.113409 2 C py 23 -1.037638 4 H s - 25 -0.984296 5 H s 6 0.275509 1 O px - 7 0.267242 1 O py 14 0.232918 2 C px - 15 0.225929 2 C py 9 -0.204123 1 O px + 25 1.944283 5 H s 23 -1.449595 4 H s + 18 1.370403 2 C py 17 -0.817932 2 C px + 21 -0.494688 3 H s 7 -0.333092 1 O py + 15 -0.279771 2 C py 10 0.246786 1 O py + 6 0.198808 1 O px 14 0.166983 2 C px - Vector 14 Occ=0.000000D+00 E= 4.014541D-01 Symmetry=a1 - MO Center= -2.1D-16, -8.3D-17, -4.1D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 4.044716D-01 Symmetry=a1 + MO Center= 2.3D-16, -1.7D-16, -4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.616116 2 C s 19 1.100117 2 C pz - 2 -1.049553 1 O s 8 0.808413 1 O pz - 21 -0.586287 3 H s 23 -0.586287 4 H s - 25 -0.586287 5 H s 11 -0.568351 1 O pz - 5 0.290966 1 O pz 12 -0.228835 2 C s + 13 1.598230 2 C s 19 1.122362 2 C pz + 2 -1.066637 1 O s 8 0.808104 1 O pz + 21 -0.567884 3 H s 23 -0.567884 4 H s + 25 -0.567884 5 H s 11 -0.561609 1 O pz + 5 0.287539 1 O pz 12 -0.225206 2 C s - Vector 15 Occ=0.000000D+00 E= 8.133203D-01 Symmetry=e - MO Center= 1.3D-01, -1.9D-01, -4.9D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.160954D-01 Symmetry=e + MO Center= 2.0D-01, 1.0D-01, -4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.908933 2 C px 14 0.822814 2 C px - 9 -0.446185 1 O px 22 0.414149 4 H s - 23 0.396290 4 H s 20 -0.335895 3 H s - 21 -0.321410 3 H s 6 -0.239163 1 O px - 18 0.158841 2 C py + 17 1.555836 2 C px 18 -1.123507 2 C py + 14 0.668906 2 C px 15 -0.483033 2 C py + 22 0.411807 4 H s 23 0.395172 4 H s + 9 -0.363669 1 O px 24 -0.341618 5 H s + 25 -0.327818 5 H s 10 0.262614 1 O py - Vector 16 Occ=0.000000D+00 E= 8.133203D-01 Symmetry=e - MO Center= -1.3D-01, 1.9D-01, -4.9D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.160954D-01 Symmetry=e + MO Center= -2.0D-01, -1.0D-01, -4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.908933 2 C py 15 0.822814 2 C py - 10 -0.446185 1 O py 24 0.433038 5 H s - 25 0.414364 5 H s 20 -0.284290 3 H s - 21 -0.272030 3 H s 7 -0.239163 1 O py - 17 -0.158841 2 C px + 18 1.555836 2 C py 17 1.123507 2 C px + 15 0.668906 2 C py 14 0.483033 2 C px + 20 -0.434990 3 H s 21 -0.417418 3 H s + 10 -0.363669 1 O py 24 0.278280 5 H s + 25 0.267039 5 H s 9 -0.262614 1 O px - Vector 17 Occ=0.000000D+00 E= 8.465440D-01 Symmetry=a1 - MO Center= -4.7D-17, -5.2D-18, -3.1D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.530537D-01 Symmetry=a1 + MO Center= -3.0D-17, 1.4D-17, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.070684 2 C pz 19 1.034105 2 C pz - 13 -0.463638 2 C s 5 -0.388869 1 O pz - 12 0.322518 2 C s 2 -0.285190 1 O s - 21 0.269644 3 H s 23 0.269644 4 H s - 25 0.269644 5 H s 8 -0.240787 1 O pz + 16 1.072540 2 C pz 19 1.031118 2 C pz + 13 -0.495522 2 C s 5 -0.391058 1 O pz + 12 0.324207 2 C s 21 0.280234 3 H s + 23 0.280234 4 H s 25 0.280234 5 H s + 2 -0.274028 1 O s 8 -0.253608 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20212820 + x = 0.00000000 y = 0.00000000 z = 0.20210377 moments of inertia (a.u.) ------------------ - 69.929584373349 0.000000000000 0.000000000000 - 0.000000000000 69.929584373349 0.000000000000 - 0.000000000000 0.000000000000 11.024606905957 + 69.532653778251 0.000000000000 0.000000000000 + 0.000000000000 69.532653778251 0.000000000000 + 0.000000000000 0.000000000000 10.992483705657 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 6 7.13 0.83 1.06 2.68 2.24 0.33 - 2 C 4 4.11 0.89 0.33 1.98 0.90 - 3 H 1 0.92 0.56 0.36 - 4 H 1 0.92 0.56 0.36 - 5 H 1 0.92 0.56 0.36 + 1 O 6 7.13 0.83 1.06 2.68 2.23 0.33 + 2 C 4 4.10 0.89 0.33 1.99 0.89 + 3 H 1 0.93 0.56 0.36 + 4 H 1 0.93 0.56 0.36 + 5 H 1 0.93 0.56 0.36 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -3221,14 +3232,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.213814 0.000000 -0.621859 + 1 0 0 1 -2.198021 0.000000 -0.626142 - 2 2 0 0 -11.833579 0.000000 5.469505 + 2 2 0 0 -11.848692 0.000000 5.453568 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.833579 0.000000 5.469505 + 2 0 2 0 -11.848692 0.000000 5.453568 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.662902 0.000000 30.701708 + 2 0 0 2 -15.690945 0.000000 30.569103 Parallel integral file used 4 records with 0 large values @@ -3247,11 +3258,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.582677 0.000000 0.000000 0.001528 - 2 c 0.000000 0.000000 -1.110343 0.000000 0.000000 -0.001247 - 3 h 1.350247 1.350247 -1.892183 0.000431 0.000431 -0.000094 - 4 h -1.844472 0.494225 -1.892183 -0.000588 0.000158 -0.000094 - 5 h 0.494225 -1.844472 -1.892183 0.000158 -0.000588 -0.000094 + 1 o 0.000000 0.000000 1.578195 0.000000 0.000000 -0.000111 + 2 c 0.000000 0.000000 -1.104302 0.000000 0.000000 0.000772 + 3 h 1.348279 1.348279 -1.892703 0.000100 0.000100 -0.000220 + 4 h -1.841783 0.493504 -1.892703 -0.000137 0.000037 -0.000220 + 5 h 0.493504 -1.841783 -1.892703 0.000037 -0.000137 -0.000220 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -3263,8 +3274,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -23.04490175 2.7D-06 0.00153 0.00059 0.00189 0.00393 6.5 - +@ 3 -23.04344285 -6.8D-05 0.00022 0.00014 0.00580 0.01446 6.4 + ok ok @@ -3275,18 +3286,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42508 0.00153 - 2 Stretch 2 3 1.09190 0.00060 - 3 Stretch 2 4 1.09190 0.00060 - 4 Stretch 2 5 1.09190 0.00060 - 5 Bend 1 2 3 112.26611 -0.00007 - 6 Bend 1 2 4 112.26611 -0.00007 - 7 Bend 1 2 5 112.26611 -0.00007 - 8 Bend 3 2 4 106.53746 0.00008 - 9 Bend 3 2 5 106.53746 0.00008 - 10 Bend 4 2 5 106.53746 0.00008 + 1 Stretch 1 2 1.41952 -0.00011 + 2 Stretch 2 3 1.09186 0.00022 + 3 Stretch 2 4 1.09186 0.00022 + 4 Stretch 2 5 1.09186 0.00022 + 5 Bend 1 2 3 112.46401 0.00007 + 6 Bend 1 2 4 112.46401 0.00007 + 7 Bend 1 2 5 112.46401 0.00007 + 8 Bend 3 2 4 106.31965 -0.00008 + 9 Bend 3 2 5 106.31965 -0.00008 + 10 Bend 4 2 5 106.31965 -0.00008 - Restricting overall step due to uphill motion. alpha= 0.50 --------------- -cosmo- solvent @@ -3298,7 +3308,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 1.720 @@ -3311,24 +3321,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.58136054 1.720 - 2 0.00000000 0.00000000 -1.10914461 2.000 - 3 1.34943516 1.34943516 -1.89214332 1.300 - 4 -1.84336271 0.49392755 -1.89214332 1.300 - 5 0.49392755 -1.84336271 -1.89214332 1.300 + 1 0.00000000 0.00000000 1.57759139 1.720 + 2 0.00000000 0.00000000 -1.10585321 2.000 + 3 1.34831146 1.34831146 -1.89198406 1.300 + 4 -1.84182771 0.49351625 -1.89198406 1.300 + 5 0.49351625 -1.84182771 -1.89198406 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 309 ) 309 - 3 ( 15, 195 ) 195 - 4 ( 12, 190 ) 190 - 5 ( 12, 190 ) 190 - number of -cosmo- surface points = 92 - molecular surface = 66.352 angstrom**2 - molecular volume = 37.636 angstrom**3 - G(cav/disp) = 1.192 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 250 ) 250 + 3 ( 15, 179 ) 179 + 4 ( 11, 171 ) 171 + 5 ( 11, 171 ) 171 + number of -cosmo- surface points = 86 + molecular surface = 57.370 angstrom**2 + molecular volume = 32.305 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -3344,8 +3354,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -3407,9 +3417,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 + Max. records in memory = 2 Max. records in file = 2209 No. of bits per label = 8 No. of bits per value = 64 @@ -3418,38 +3428,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.8997490832 1.98D-01 1.05D-01 2.1 - 2 -22.9056116105 1.08D-01 4.75D-02 2.1 - 3 -22.9065324688 7.72D-03 2.53D-03 2.1 - 4 -22.9065443600 6.02D-05 1.96D-05 2.1 + 1 -22.9001387629 1.93D-01 1.04D-01 2.1 + 2 -22.9057361256 1.05D-01 4.70D-02 2.1 + 3 -22.9066200422 7.27D-03 2.55D-03 2.1 + 4 -22.9066308179 1.91D-05 7.39D-06 2.1 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0391458436 1.69D-01 8.85D-02 2.1 - 2 -23.0446653044 3.20D-02 1.83D-02 2.2 - 3 -23.0448965448 6.21D-03 3.43D-03 2.2 - 4 -23.0449048631 1.17D-03 6.26D-04 2.2 - 5 -23.0449051584 2.21D-04 1.18D-04 2.3 - 6 -23.0449051678 4.21D-05 2.36D-05 2.3 + 1 -23.0378964154 1.66D-01 8.69D-02 2.1 + 2 -23.0432161252 3.13D-02 1.78D-02 2.2 + 3 -23.0434355822 6.01D-03 3.29D-03 2.2 + 4 -23.0434433616 1.12D-03 5.96D-04 2.2 + 5 -23.0434436454 2.10D-04 1.12D-04 2.3 + 6 -23.0434436487 3.96D-05 2.20D-05 2.3 COSMO solvation results ----------------------- - gas phase energy = -22.9065443600 - sol phase energy = -23.0449051678 - (electrostatic) solvation energy = 0.1383608077 ( 86.82 kcal/mol) + gas phase energy = -22.9066308179 + sol phase energy = -23.0434436487 + (electrostatic) solvation energy = 0.1368128307 ( 85.85 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.044905167756 - One-electron energy = -84.329370468691 - Two-electron energy = 37.858459231573 - Nuclear repulsion energy = 20.187016347725 + Total SCF energy = -23.043443648678 + One-electron energy = -84.328855303630 + Two-electron energy = 37.873143531739 + Nuclear repulsion energy = 20.216855894976 - Time for solution = 0.3s + Time for solution = 0.2s @@ -3471,198 +3481,200 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -1.1992 - 2 -0.8589 - 3 -0.5555 - 4 -0.5555 - 5 -0.4670 - 6 -0.3350 - 7 -0.3350 - 8 0.1996 - 9 0.2234 - 10 0.2234 - 11 0.2944 - 12 0.3650 - 13 0.3650 - 14 0.4017 - 15 0.8133 - 16 0.8133 - 17 0.8476 + 1 -1.1975 + 2 -0.8569 + 3 -0.5535 + 4 -0.5535 + 5 -0.4660 + 6 -0.3320 + 7 -0.3320 + 8 0.2003 + 9 0.2250 + 10 0.2250 + 11 0.2959 + 12 0.3669 + 13 0.3669 + 14 0.4045 + 15 0.8158 + 16 0.8158 + 17 0.8527 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000D+00 E=-1.199180D+00 Symmetry=a1 - MO Center= 3.3D-19, 4.3D-19, 5.0D-01, r^2= 6.7D-01 + Vector 1 Occ=2.000000D+00 E=-1.197508D+00 Symmetry=a1 + MO Center= -1.3D-18, 4.3D-19, 4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.459224 1 O s 1 -0.395662 1 O s - 12 -0.227133 2 C s + 2 0.458159 1 O s 1 -0.395505 1 O s + 12 -0.228661 2 C s - Vector 2 Occ=2.000000D+00 E=-8.589256D-01 Symmetry=a1 - MO Center= -7.8D-18, -1.0D-17, -5.9D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.568923D-01 Symmetry=a1 + MO Center= -1.4D-17, -5.2D-18, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.428472 2 C s 2 0.279244 1 O s - 13 -0.195892 2 C s 1 -0.186123 1 O s - 20 -0.150485 3 H s 22 -0.150485 4 H s - 24 -0.150485 5 H s + 12 0.427571 2 C s 2 0.278648 1 O s + 13 -0.194363 2 C s 1 -0.186372 1 O s + 20 -0.150589 3 H s 22 -0.150589 4 H s + 24 -0.150589 5 H s - Vector 3 Occ=2.000000D+00 E=-5.555190D-01 Symmetry=e - MO Center= 1.6D-01, -9.9D-02, -5.1D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.534771D-01 Symmetry=e + MO Center= 3.9D-02, -1.8D-01, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.406922 2 C py 24 0.234541 5 H s - 4 -0.215613 1 O py 18 -0.208628 2 C py - 20 -0.197054 3 H s 25 0.171441 5 H s + 15 0.392891 2 C py 24 0.252139 5 H s + 4 -0.208141 1 O py 18 -0.199546 2 C py + 25 0.186294 5 H s - Vector 4 Occ=2.000000D+00 E=-5.555190D-01 Symmetry=e - MO Center= -1.6D-01, 9.9D-02, -5.1D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.534771D-01 Symmetry=e + MO Center= -3.9D-02, 1.8D-01, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.406922 2 C px 22 0.249182 4 H s - 3 -0.215613 1 O px 17 -0.208628 2 C px - 23 0.182142 4 H s 20 -0.157055 3 H s + 14 0.392891 2 C px 20 -0.221545 3 H s + 22 0.215173 4 H s 3 -0.208141 1 O px + 17 -0.199546 2 C px 21 -0.163689 3 H s + 23 0.158982 4 H s - Vector 5 Occ=2.000000D+00 E=-4.670417D-01 Symmetry=a1 - MO Center= 4.8D-18, 8.7D-18, 4.9D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.659850D-01 Symmetry=a1 + MO Center= -3.5D-18, -3.5D-18, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.451176 1 O pz 16 0.370476 2 C pz - 8 0.357581 1 O pz 2 0.202901 1 O s + 5 0.451414 1 O pz 16 0.370484 2 C pz + 8 0.357218 1 O pz 2 0.203607 1 O s - Vector 6 Occ=2.000000D+00 E=-3.350202D-01 Symmetry=e - MO Center= -6.2D-02, 3.1D-02, 5.3D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-3.319726D-01 Symmetry=e + MO Center= 4.0D-02, -5.7D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.533061 1 O px 6 0.466174 1 O px - 23 0.260608 4 H s 9 0.168998 1 O px - 22 0.162077 4 H s 14 0.156099 2 C px - 21 -0.152995 3 H s + 4 0.538366 1 O py 7 0.470626 1 O py + 25 0.259736 5 H s 10 0.171137 1 O py + 21 -0.170379 3 H s 24 0.160390 5 H s + 15 0.156224 2 C py - Vector 7 Occ=2.000000D+00 E=-3.350202D-01 Symmetry=e - MO Center= 6.2D-02, -3.1D-02, 5.3D-01, r^2= 1.5D+00 + Vector 7 Occ=2.000000D+00 E=-3.319726D-01 Symmetry=e + MO Center= -4.0D-02, 5.7D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.533061 1 O py 7 0.466174 1 O py - 25 0.238794 5 H s 21 -0.212593 3 H s - 10 0.168998 1 O py 15 0.156099 2 C py + 3 0.538366 1 O px 6 0.470626 1 O px + 23 0.248327 4 H s 21 -0.201549 3 H s + 9 0.171137 1 O px 14 0.156224 2 C px + 22 0.153344 4 H s - Vector 8 Occ=0.000000D+00 E= 1.996438D-01 Symmetry=a1 - MO Center= 4.2D-17, 4.9D-17, 2.1D+00, r^2= 4.1D+00 + Vector 8 Occ=0.000000D+00 E= 2.002736D-01 Symmetry=a1 + MO Center= 2.5D-17, 6.9D-18, 2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.420860 1 O pz 13 0.641859 2 C s - 2 -0.530354 1 O s 19 0.330191 2 C pz - 21 0.169941 3 H s 23 0.169941 4 H s - 25 0.169941 5 H s + 11 1.422145 1 O pz 13 0.639252 2 C s + 2 -0.529585 1 O s 19 0.326258 2 C pz + 21 0.170773 3 H s 23 0.170773 4 H s + 25 0.170773 5 H s - Vector 9 Occ=0.000000D+00 E= 2.233772D-01 Symmetry=e - MO Center= 8.4D-02, 1.0D-02, 9.6D-01, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 2.250427D-01 Symmetry=e + MO Center= -2.5D-02, -8.2D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.107698 1 O py 9 0.541471 1 O px - 18 -0.529328 2 C py 21 0.327398 3 H s - 7 -0.307917 1 O py 25 -0.261048 5 H s - 17 -0.258749 2 C px 6 -0.150517 1 O px + 10 1.057299 1 O py 9 -0.634386 1 O px + 18 -0.510272 2 C py 25 -0.338045 5 H s + 17 0.306166 2 C px 7 -0.292304 1 O py + 23 0.252770 4 H s 6 0.175384 1 O px - Vector 10 Occ=0.000000D+00 E= 2.233772D-01 Symmetry=e - MO Center= -8.4D-02, -1.0D-02, 9.6D-01, r^2= 5.9D+00 + Vector 10 Occ=0.000000D+00 E= 2.250427D-01 Symmetry=e + MO Center= 2.5D-02, 8.2D-02, 9.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.107698 1 O px 10 -0.541471 1 O py - 17 -0.529328 2 C px 23 -0.339740 4 H s - 6 -0.307917 1 O px 18 0.258749 2 C py - 25 0.227330 5 H s 7 0.150517 1 O py + 9 1.057299 1 O px 10 0.634386 1 O py + 17 -0.510272 2 C px 21 0.341107 3 H s + 18 -0.306166 2 C py 6 -0.292304 1 O px + 23 -0.244404 4 H s 7 -0.175384 1 O py - Vector 11 Occ=0.000000D+00 E= 2.943893D-01 Symmetry=a1 - MO Center= 5.0D-16, 4.4D-16, -8.7D-01, r^2= 3.6D+00 + Vector 11 Occ=0.000000D+00 E= 2.958521D-01 Symmetry=a1 + MO Center= -2.2D-16, -8.9D-16, -8.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.547688 2 C s 21 -1.504459 3 H s - 23 -1.504459 4 H s 25 -1.504459 5 H s - 19 -1.205422 2 C pz 2 0.312958 1 O s - 12 -0.258709 2 C s 16 0.201646 2 C pz - 11 -0.191502 1 O pz + 13 2.568670 2 C s 21 -1.512945 3 H s + 23 -1.512945 4 H s 25 -1.512945 5 H s + 19 -1.201132 2 C pz 2 0.306133 1 O s + 12 -0.258564 2 C s 16 0.202095 2 C pz + 11 -0.197901 1 O pz - Vector 12 Occ=0.000000D+00 E= 3.650443D-01 Symmetry=e - MO Center= 1.2D-01, 2.9D-01, -8.3D-01, r^2= 3.4D+00 + Vector 12 Occ=0.000000D+00 E= 3.669365D-01 Symmetry=e + MO Center= -3.0D-01, -8.7D-02, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.981542 3 H s 23 -1.345128 4 H s - 17 -1.336669 2 C px 18 -0.879121 2 C py - 25 -0.636413 5 H s 6 0.321237 1 O px - 14 0.271142 2 C px 9 -0.237429 1 O px - 7 0.211276 1 O py 15 0.178329 2 C py + 23 1.948352 4 H s 25 -1.445852 5 H s + 17 1.374892 2 C px 18 -0.813688 2 C py + 21 -0.502500 3 H s 6 -0.333539 1 O px + 14 -0.280147 2 C px 9 0.247499 1 O px + 7 0.197395 1 O py 15 0.165796 2 C py - Vector 13 Occ=0.000000D+00 E= 3.650443D-01 Symmetry=e - MO Center= -1.2D-01, -2.9D-01, -8.3D-01, r^2= 3.4D+00 + Vector 13 Occ=0.000000D+00 E= 3.669365D-01 Symmetry=e + MO Center= 3.0D-01, 8.7D-02, -8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.920654 5 H s 23 -1.511477 4 H s - 18 1.336669 2 C py 17 -0.879121 2 C px - 21 -0.409177 3 H s 7 -0.321237 1 O py - 15 -0.271142 2 C py 10 0.237429 1 O py - 6 0.211276 1 O px 14 0.178329 2 C px + 21 1.959644 3 H s 25 -1.415000 5 H s + 18 -1.374892 2 C py 17 -0.813688 2 C px + 23 -0.544644 4 H s 7 0.333539 1 O py + 15 0.280147 2 C py 10 -0.247499 1 O py + 6 0.197395 1 O px 14 0.165796 2 C px - Vector 14 Occ=0.000000D+00 E= 4.016951D-01 Symmetry=a1 - MO Center= 2.7D-16, -1.8D-16, -4.2D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 4.044969D-01 Symmetry=a1 + MO Center= 2.6D-17, 1.4D-16, -4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.618931 2 C s 19 1.102547 2 C pz - 2 -1.052857 1 O s 8 0.808032 1 O pz - 21 -0.585767 3 H s 23 -0.585767 4 H s - 25 -0.585767 5 H s 11 -0.567510 1 O pz - 5 0.290195 1 O pz 12 -0.228111 2 C s + 13 1.602151 2 C s 19 1.120406 2 C pz + 2 -1.065270 1 O s 8 0.808117 1 O pz + 21 -0.570999 3 H s 23 -0.570999 4 H s + 25 -0.570999 5 H s 11 -0.562237 1 O pz + 5 0.287792 1 O pz 12 -0.225943 2 C s - Vector 15 Occ=0.000000D+00 E= 8.133441D-01 Symmetry=e - MO Center= 1.9D-01, -1.3D-01, -4.8D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.158270D-01 Symmetry=e + MO Center= 7.6D-02, 2.2D-01, -4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.908730 2 C px 14 0.822125 2 C px - 9 -0.446547 1 O px 22 0.433597 4 H s - 23 0.414895 4 H s 20 -0.282588 3 H s - 21 -0.270400 3 H s 6 -0.239513 1 O px - 18 -0.169089 2 C py 24 -0.151009 5 H s + 18 1.623213 2 C py 17 -1.024218 2 C px + 15 0.697466 2 C py 14 -0.440089 2 C px + 24 0.420859 5 H s 25 0.404176 5 H s + 10 -0.379118 1 O py 22 -0.323610 4 H s + 23 -0.310782 4 H s 9 0.239216 1 O px - Vector 16 Occ=0.000000D+00 E= 8.133441D-01 Symmetry=e - MO Center= -1.9D-01, 1.3D-01, -4.8D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.158270D-01 Symmetry=e + MO Center= -7.6D-02, -2.2D-01, -4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.908730 2 C py 15 0.822125 2 C py - 10 -0.446547 1 O py 24 0.413490 5 H s - 25 0.395655 5 H s 20 -0.337522 3 H s - 21 -0.322964 3 H s 7 -0.239513 1 O py - 17 0.169089 2 C px + 17 1.623213 2 C px 18 1.024218 2 C py + 14 0.697466 2 C px 15 0.440089 2 C py + 20 -0.429820 3 H s 21 -0.412781 3 H s + 9 -0.379118 1 O px 22 0.299130 4 H s + 23 0.287272 4 H s 10 -0.239216 1 O py - Vector 17 Occ=0.000000D+00 E= 8.475538D-01 Symmetry=a1 - MO Center= 1.7D-17, -1.7D-18, -3.1D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.527241D-01 Symmetry=a1 + MO Center= -3.6D-17, -6.7D-17, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.071161 2 C pz 19 1.032930 2 C pz - 13 -0.469493 2 C s 5 -0.389450 1 O pz - 12 0.323455 2 C s 2 -0.282537 1 O s - 21 0.271643 3 H s 23 0.271643 4 H s - 25 0.271643 5 H s 8 -0.243712 1 O pz + 16 1.072506 2 C pz 19 1.030859 2 C pz + 13 -0.495599 2 C s 5 -0.390704 1 O pz + 12 0.323199 2 C s 21 0.279957 3 H s + 23 0.279957 4 H s 25 0.279957 5 H s + 2 -0.274323 1 O s 8 -0.252878 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20191690 + x = 0.00000000 y = 0.00000000 z = 0.20126216 moments of inertia (a.u.) ------------------ - 69.826615526566 0.000000000000 0.000000000000 - 0.000000000000 69.826615526566 0.000000000000 - 0.000000000000 0.000000000000 11.011346270775 + 69.545886326015 0.000000000000 0.000000000000 + 0.000000000000 69.545886326015 0.000000000000 + 0.000000000000 0.000000000000 10.993015297273 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 6 7.13 0.83 1.06 2.68 2.24 0.33 - 2 C 4 4.11 0.89 0.33 1.99 0.90 + 1 O 6 7.13 0.83 1.06 2.68 2.23 0.33 + 2 C 4 4.10 0.89 0.33 1.99 0.89 3 H 1 0.92 0.56 0.36 4 H 1 0.92 0.56 0.36 5 H 1 0.92 0.56 0.36 @@ -3676,21 +3688,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.211326 0.000000 -0.624845 + 1 0 0 1 -2.199287 0.000000 -0.633817 - 2 2 0 0 -11.832757 0.000000 5.462926 + 2 2 0 0 -11.846572 0.000000 5.453831 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.832757 0.000000 5.462926 + 2 0 2 0 -11.846572 0.000000 5.453831 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.658236 0.000000 30.665633 + 2 0 0 2 -15.689006 0.000000 30.563224 Parallel integral file used 4 records with 0 large values Line search: - step= 0.50 grad=-1.1D-05 hess= 8.8D-06 energy= -23.044905 mode=downhill - new step= 0.64 predicted energy= -23.044905 + step= 1.00 grad=-1.6D-06 hess= 7.9D-07 energy= -23.043444 mode=accept + new step= 1.00 predicted energy= -23.043444 -------- Step 4 @@ -3704,11 +3716,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83662791 - 2 c 6.0000 0.00000000 0.00000000 -0.58675941 - 3 h 1.0000 0.71397189 0.71397189 -1.00127338 - 4 h 1.0000 -0.97530374 0.26133185 -1.00127338 - 5 h 1.0000 0.26133185 -0.97530374 -1.00127338 + 1 o 8.0000 0.00000000 0.00000000 0.83482547 + 2 c 6.0000 0.00000000 0.00000000 -0.58519236 + 3 h 1.0000 0.71349575 0.71349575 -1.00119492 + 4 h 1.0000 -0.97465332 0.26115757 -1.00119492 + 5 h 1.0000 0.26115757 -0.97465332 -1.00119492 Atomic Mass ----------- @@ -3718,13 +3730,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5361044862 + Effective nuclear repulsion energy (a.u.) 33.5852075842 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.3186959284 + 0.0000000000 0.0000000000 0.3096596129 Symmetry information -------------------- @@ -3749,7 +3761,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -bem- low level = 2 -bem- high level = 4 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 6.000 1.720 @@ -3762,24 +3774,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.58099750 1.720 - 2 0.00000000 0.00000000 -1.10881451 2.000 - 3 1.34921124 1.34921124 -1.89213233 1.300 - 4 -1.84305682 0.49384559 -1.89213233 1.300 - 5 0.49384559 -1.84305682 -1.89213233 1.300 + 1 0.00000000 0.00000000 1.57759139 1.720 + 2 0.00000000 0.00000000 -1.10585321 2.000 + 3 1.34831146 1.34831146 -1.89198406 1.300 + 4 -1.84182771 0.49351625 -1.89198406 1.300 + 5 0.49351625 -1.84182771 -1.89198406 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 309 ) 309 - 3 ( 15, 195 ) 195 - 4 ( 12, 190 ) 190 - 5 ( 12, 190 ) 190 - number of -cosmo- surface points = 92 - molecular surface = 66.352 angstrom**2 - molecular volume = 37.636 angstrom**3 - G(cav/disp) = 1.192 kcal/mol + 1 ( 24, 352 ) 352 + 2 ( 25, 250 ) 250 + 3 ( 15, 179 ) 179 + 4 ( 11, 171 ) 171 + 5 ( 11, 171 ) 171 + number of -cosmo- surface points = 86 + molecular surface = 57.370 angstrom**2 + molecular volume = 32.305 angstrom**3 + G(cav/disp) = 1.147 kcal/mol ...... end of -cosmo- initialization ...... @@ -3795,8 +3807,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-6.3/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -3818,320 +3830,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 7.3s + The SCF is already converged - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 e - - Orbital symmetries: - - 1 a1 2 a1 3 e 4 e 5 a1 - 6 e 7 e 8 a1 9 e 10 e - 11 a1 12 e 13 e 14 a1 15 e - 16 e 17 a1 - - - Starting SCF solution at 7.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - COSMO gas phase - - #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -22.8997715558 1.98D-01 1.06D-01 2.3 - 2 -22.9056159526 1.08D-01 4.90D-02 2.4 - 3 -22.9065394618 7.75D-03 2.52D-03 2.4 - 4 -22.9065514208 6.01D-05 1.95D-05 2.4 - COSMO solvation phase - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -23.0391492035 1.69D-01 8.85D-02 2.4 - 2 -23.0446660886 3.20D-02 1.83D-02 2.5 - 3 -23.0448970783 6.21D-03 3.42D-03 2.5 - 4 -23.0449054333 1.17D-03 6.25D-04 2.5 - 5 -23.0449057072 2.21D-04 1.18D-04 2.6 - 6 -23.0449057419 4.21D-05 2.36D-05 2.6 - - COSMO solvation results - ----------------------- - - gas phase energy = -22.9065514208 - sol phase energy = -23.0449057419 - (electrostatic) solvation energy = 0.1383543211 ( 86.82 kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -23.044905741936 - One-electron energy = -84.335870575679 - Two-electron energy = 37.861429954677 - Nuclear repulsion energy = 20.190500640552 - - Time for solution = 0.3s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 e - - Orbital symmetries: - - 1 a1 2 a1 3 e 4 e 5 a1 - 6 e 7 e 8 a1 9 e 10 e - 11 a1 12 e 13 e 14 a1 15 e - 16 e 17 a1 - - Final eigenvalues - ----------------- - - 1 - 1 -1.1993 - 2 -0.8589 - 3 -0.5556 - 4 -0.5556 - 5 -0.4672 - 6 -0.3350 - 7 -0.3350 - 8 0.1997 - 9 0.2234 - 10 0.2234 - 11 0.2944 - 12 0.3651 - 13 0.3651 - 14 0.4018 - 15 0.8133 - 16 0.8133 - 17 0.8478 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 1 Occ=2.000000D+00 E=-1.199324D+00 Symmetry=a1 - MO Center= -4.3D-19, -8.7D-19, 5.0D-01, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.459132 1 O s 1 -0.395634 1 O s - 12 -0.227227 2 C s - - Vector 2 Occ=2.000000D+00 E=-8.589322D-01 Symmetry=a1 - MO Center= 1.3D-17, 2.3D-17, -5.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.428420 2 C s 2 0.279268 1 O s - 13 -0.195851 2 C s 1 -0.186139 1 O s - 20 -0.150499 3 H s 22 -0.150499 4 H s - 24 -0.150499 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.555526D-01 Symmetry=e - MO Center= 1.5D-01, -1.0D-01, -5.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.407423 2 C py 24 0.235566 5 H s - 4 -0.216002 1 O py 18 -0.208866 2 C py - 20 -0.195178 3 H s 25 0.172173 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.555526D-01 Symmetry=e - MO Center= -1.5D-01, 1.0D-01, -5.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.407423 2 C px 22 0.248690 4 H s - 3 -0.216002 1 O px 17 -0.208866 2 C px - 23 0.181766 4 H s 20 -0.159322 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.671542D-01 Symmetry=a1 - MO Center= 1.7D-18, -1.2D-17, 4.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.451222 1 O pz 16 0.370484 2 C pz - 8 0.357555 1 O pz 2 0.202979 1 O s - - Vector 6 Occ=2.000000D+00 E=-3.349948D-01 Symmetry=e - MO Center= 6.2D-02, -3.1D-02, 5.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.533012 1 O py 7 0.466172 1 O py - 25 0.238932 5 H s 21 -0.212716 3 H s - 10 0.168970 1 O py 15 0.156149 2 C py - - Vector 7 Occ=2.000000D+00 E=-3.349948D-01 Symmetry=e - MO Center= -6.2D-02, 3.1D-02, 5.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.533012 1 O px 6 0.466172 1 O px - 23 0.260759 4 H s 9 0.168970 1 O px - 22 0.162167 4 H s 14 0.156149 2 C px - 21 -0.153083 3 H s - - Vector 8 Occ=0.000000D+00 E= 1.996548D-01 Symmetry=a1 - MO Center= -2.3D-17, -2.8D-17, 2.1D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.420934 1 O pz 13 0.641615 2 C s - 2 -0.530347 1 O s 19 0.329972 2 C pz - 21 0.170042 3 H s 23 0.170042 4 H s - 25 0.170042 5 H s - - Vector 9 Occ=0.000000D+00 E= 2.233612D-01 Symmetry=e - MO Center= 4.8D-02, -6.9D-02, 9.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.228168 1 O py 18 -0.586935 2 C py - 7 -0.341293 1 O py 25 -0.341013 5 H s - 21 0.222178 3 H s 4 -0.161501 1 O py - - Vector 10 Occ=0.000000D+00 E= 2.233612D-01 Symmetry=e - MO Center= -4.8D-02, 6.9D-02, 9.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.228168 1 O px 17 -0.586935 2 C px - 6 -0.341293 1 O px 23 -0.325158 4 H s - 21 0.265494 3 H s 3 -0.161501 1 O px - - Vector 11 Occ=0.000000D+00 E= 2.944199D-01 Symmetry=a1 - MO Center= -6.4D-16, -1.1D-16, -8.7D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 2.548761 2 C s 21 -1.505011 3 H s - 23 -1.505011 4 H s 25 -1.505011 5 H s - 19 -1.206043 2 C pz 2 0.313144 1 O s - 12 -0.258701 2 C s 16 0.201623 2 C pz - 11 -0.191664 1 O pz - - Vector 12 Occ=0.000000D+00 E= 3.651008D-01 Symmetry=e - MO Center= -3.1D-01, 1.3D-02, -8.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 2.011325 4 H s 17 1.490429 2 C px - 25 -1.198954 5 H s 21 -0.812371 3 H s - 18 -0.582057 2 C py 6 -0.358315 1 O px - 14 -0.302305 2 C px 9 0.264660 1 O px - - Vector 13 Occ=0.000000D+00 E= 3.651008D-01 Symmetry=e - MO Center= 3.1D-01, -1.3D-02, -8.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.853456 3 H s 25 -1.630262 5 H s - 18 -1.490429 2 C py 17 -0.582057 2 C px - 7 0.358315 1 O py 15 0.302305 2 C py - 10 -0.264660 1 O py 23 -0.223194 4 H s - - Vector 14 Occ=0.000000D+00 E= 4.017607D-01 Symmetry=a1 - MO Center= -1.6D-16, 1.1D-15, -4.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.619713 2 C s 19 1.103212 2 C pz - 2 -1.053766 1 O s 8 0.807926 1 O pz - 21 -0.585628 3 H s 23 -0.585628 4 H s - 25 -0.585628 5 H s 11 -0.567279 1 O pz - 5 0.289982 1 O pz 12 -0.227912 2 C s - - Vector 15 Occ=0.000000D+00 E= 8.133495D-01 Symmetry=e - MO Center= 1.4D-01, -1.8D-01, -4.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.911712 2 C px 14 0.823243 2 C px - 9 -0.447358 1 O px 22 0.416245 4 H s - 23 0.398291 4 H s 20 -0.332282 3 H s - 21 -0.317949 3 H s 6 -0.239990 1 O px - - Vector 16 Occ=0.000000D+00 E= 8.133495D-01 Symmetry=e - MO Center= -1.4D-01, 1.8D-01, -4.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.911712 2 C py 15 0.823243 2 C py - 10 -0.447358 1 O py 24 0.432162 5 H s - 25 0.413521 5 H s 20 -0.288796 3 H s - 21 -0.276339 3 H s 7 -0.239990 1 O py - - Vector 17 Occ=0.000000D+00 E= 8.478324D-01 Symmetry=a1 - MO Center= 5.6D-17, -5.2D-18, -3.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.071293 2 C pz 19 1.032608 2 C pz - 13 -0.471115 2 C s 5 -0.389610 1 O pz - 12 0.323712 2 C s 2 -0.281802 1 O s - 21 0.272196 3 H s 23 0.272196 4 H s - 25 0.272196 5 H s 8 -0.244519 1 O pz - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.20185847 - - moments of inertia (a.u.) - ------------------ - 69.798245938291 0.000000000000 0.000000000000 - 0.000000000000 69.798245938291 0.000000000000 - 0.000000000000 0.000000000000 11.007692184819 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 6 7.13 0.83 1.06 2.68 2.24 0.33 - 2 C 4 4.11 0.89 0.33 1.99 0.90 - 3 H 1 0.92 0.56 0.36 - 4 H 1 0.92 0.56 0.36 - 5 H 1 0.92 0.56 0.36 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 13.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.210635 0.000000 -0.625670 - - 2 2 0 0 -11.832534 0.000000 5.461113 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.832534 0.000000 5.461113 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.656944 0.000000 30.655691 - - - Parallel integral file used 4 records with 0 large values + Total SCF energy = -23.043443648678 NWChem Gradients Module ----------------------- @@ -4147,11 +3848,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.580998 0.000000 0.000000 0.000561 - 2 c 0.000000 0.000000 -1.108815 0.000000 0.000000 -0.000454 - 3 h 1.349211 1.349211 -1.892132 0.000155 0.000155 -0.000036 - 4 h -1.843057 0.493846 -1.892132 -0.000212 0.000057 -0.000036 - 5 h 0.493846 -1.843057 -1.892132 0.000057 -0.000212 -0.000036 + 1 o 0.000000 0.000000 1.577591 0.000000 0.000000 -0.000029 + 2 c 0.000000 0.000000 -1.105853 0.000000 0.000000 0.000012 + 3 h 1.348311 1.348311 -1.891984 -0.000009 -0.000009 0.000006 + 4 h -1.841828 0.493516 -1.891984 0.000012 -0.000003 0.000006 + 5 h 0.493516 -1.841828 -1.891984 -0.000003 0.000012 0.000006 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -4163,911 +3864,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -23.04490574 -4.0D-06 0.00056 0.00021 0.00088 0.00168 8.2 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42339 0.00056 - 2 Stretch 2 3 1.09148 0.00022 - 3 Stretch 2 4 1.09148 0.00022 - 4 Stretch 2 5 1.09148 0.00022 - 5 Bend 1 2 3 112.31954 -0.00002 - 6 Bend 1 2 4 112.31954 -0.00002 - 7 Bend 1 2 5 112.31954 -0.00002 - 8 Bend 3 2 4 106.47878 0.00003 - 9 Bend 3 2 5 106.47878 0.00003 - 10 Bend 4 2 5 106.47878 0.00003 - - Restricting overall step due to uphill motion. alpha= 0.90 - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 6.000 1.720 - 2 4.000 2.000 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.58010608 1.720 - 2 0.00000000 0.00000000 -1.10803774 2.000 - 3 1.34868765 1.34868765 -1.89209412 1.300 - 4 -1.84234159 0.49365394 -1.89209412 1.300 - 5 0.49365394 -1.84234159 -1.89209412 1.300 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 309 ) 309 - 3 ( 15, 195 ) 195 - 4 ( 12, 190 ) 190 - 5 ( 12, 190 ) 190 - number of -cosmo- surface points = 92 - molecular surface = 66.352 angstrom**2 - molecular volume = 37.636 angstrom**3 - G(cav/disp) = 1.192 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 25 - atoms = 5 - closed shells = 7 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - h 6-31g* 2 2 2s - c Stuttgart RLC ECP 4 8 2s2p - o Stuttgart RLC ECP 5 11 2s3p - - - Symmetry analysis of basis - -------------------------- - - a1 11 - a2 0 - e 14 - - - Forming initial guess at 8.2s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 e - - Orbital symmetries: - - 1 a1 2 a1 3 e 4 e 5 a1 - 6 e 7 e 8 a1 9 e 10 e - 11 a1 12 e 13 e 14 a1 15 e - 16 e 17 a1 - - - Starting SCF solution at 8.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - COSMO gas phase - - #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -22.8997902954 1.98D-01 1.05D-01 2.7 - 2 -22.9056368044 1.08D-01 4.93D-02 2.7 - 3 -22.9065556056 7.70D-03 2.51D-03 2.7 - 4 -22.9065674372 5.99D-05 1.94D-05 2.8 - COSMO solvation phase - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -23.0391563900 1.69D-01 8.83D-02 2.8 - 2 -23.0446670709 3.20D-02 1.83D-02 2.8 - 3 -23.0448976074 6.20D-03 3.41D-03 2.9 - 4 -23.0449059078 1.16D-03 6.23D-04 2.9 - 5 -23.0449062144 2.20D-04 1.17D-04 2.9 - 6 -23.0449062111 4.20D-05 2.34D-05 3.0 - - COSMO solvation results - ----------------------- - - gas phase energy = -22.9065674372 - sol phase energy = -23.0449062111 - (electrostatic) solvation energy = 0.1383387739 ( 86.81 kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -23.044906211131 - One-electron energy = -84.351497664811 - Two-electron energy = 37.868576851228 - Nuclear repulsion energy = 20.198873737392 - - Time for solution = 0.3s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 e - - Orbital symmetries: - - 1 a1 2 a1 3 e 4 e 5 a1 - 6 e 7 e 8 a1 9 e 10 e - 11 a1 12 e 13 e 14 a1 15 e - 16 e 17 a1 - - Final eigenvalues - ----------------- - - 1 - 1 -1.1997 - 2 -0.8589 - 3 -0.5556 - 4 -0.5556 - 5 -0.4674 - 6 -0.3349 - 7 -0.3349 - 8 0.1997 - 9 0.2233 - 10 0.2233 - 11 0.2945 - 12 0.3652 - 13 0.3652 - 14 0.4019 - 15 0.8134 - 16 0.8134 - 17 0.8485 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 1 Occ=2.000000D+00 E=-1.199671D+00 Symmetry=a1 - MO Center= -7.6D-19, -4.3D-19, 5.0D-01, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.458912 1 O s 1 -0.395567 1 O s - 12 -0.227455 2 C s - - Vector 2 Occ=2.000000D+00 E=-8.589442D-01 Symmetry=a1 - MO Center= 6.9D-18, 1.6D-17, -5.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.428298 2 C s 2 0.279327 1 O s - 13 -0.195753 2 C s 1 -0.186180 1 O s - 20 -0.150531 3 H s 22 -0.150531 4 H s - 24 -0.150531 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.556344D-01 Symmetry=e - MO Center= 3.5D-02, -1.8D-01, -5.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.391374 2 C py 24 0.251687 5 H s - 4 -0.207777 1 O py 18 -0.200594 2 C py - 25 0.183914 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.556344D-01 Symmetry=e - MO Center= -3.5D-02, 1.8D-01, -5.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.391374 2 C px 20 -0.222589 3 H s - 22 0.213347 4 H s 3 -0.207777 1 O px - 17 -0.200594 2 C px 21 -0.162651 3 H s - 23 0.155898 4 H s - - Vector 5 Occ=2.000000D+00 E=-4.674229D-01 Symmetry=a1 - MO Center= 2.2D-18, -3.5D-18, 4.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.451331 1 O pz 16 0.370504 2 C pz - 8 0.357492 1 O pz 2 0.203165 1 O s - - Vector 6 Occ=2.000000D+00 E=-3.349325D-01 Symmetry=e - MO Center= 4.8D-02, -5.1D-02, 5.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.539861 1 O py 7 0.472261 1 O py - 25 0.254543 5 H s 21 -0.182598 3 H s - 10 0.171111 1 O py 15 0.158311 2 C py - 24 0.158293 5 H s - - Vector 7 Occ=2.000000D+00 E=-3.349325D-01 Symmetry=e - MO Center= -4.8D-02, 5.1D-02, 5.2D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.539861 1 O px 6 0.472261 1 O px - 23 0.252384 4 H s 21 -0.188499 3 H s - 9 0.171111 1 O px 14 0.158311 2 C px - 22 0.156950 4 H s - - Vector 8 Occ=0.000000D+00 E= 1.996812D-01 Symmetry=a1 - MO Center= -3.3D-17, -6.9D-18, 2.1D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.421115 1 O pz 13 0.641012 2 C s - 2 -0.530327 1 O s 19 0.329445 2 C pz - 21 0.170291 3 H s 23 0.170291 4 H s - 25 0.170291 5 H s - - Vector 9 Occ=0.000000D+00 E= 2.233227D-01 Symmetry=e - MO Center= 4.2D-02, -7.3D-02, 9.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.222690 1 O py 18 -0.584414 2 C py - 25 -0.343279 5 H s 7 -0.339502 1 O py - 21 0.211023 3 H s 4 -0.160664 1 O py - 9 -0.159964 1 O px - - Vector 10 Occ=0.000000D+00 E= 2.233227D-01 Symmetry=e - MO Center= -4.2D-02, 7.3D-02, 9.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.222690 1 O px 17 -0.584414 2 C px - 6 -0.339502 1 O px 23 -0.320026 4 H s - 21 0.274550 3 H s 3 -0.160664 1 O px - 10 0.159964 1 O py - - Vector 11 Occ=0.000000D+00 E= 2.944919D-01 Symmetry=a1 - MO Center= 5.6D-16, -3.3D-16, -8.7D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 2.551272 2 C s 21 -1.506299 3 H s - 23 -1.506299 4 H s 25 -1.506299 5 H s - 19 -1.207490 2 C pz 2 0.313586 1 O s - 12 -0.258680 2 C s 16 0.201568 2 C pz - 11 -0.192036 1 O pz - - Vector 12 Occ=0.000000D+00 E= 3.652351D-01 Symmetry=e - MO Center= -3.8D-02, 3.1D-01, -8.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.820484 3 H s 23 -1.677158 4 H s - 17 -1.512786 2 C px 18 -0.522661 2 C py - 6 0.363998 1 O px 14 0.306770 2 C px - 9 -0.268441 1 O px - - Vector 13 Occ=0.000000D+00 E= 3.652351D-01 Symmetry=e - MO Center= 3.8D-02, -3.1D-01, -8.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 2.019364 5 H s 18 1.512786 2 C py - 23 -1.133807 4 H s 21 -0.885558 3 H s - 17 -0.522661 2 C px 7 -0.363998 1 O py - 15 -0.306770 2 C py 10 0.268441 1 O py - - Vector 14 Occ=0.000000D+00 E= 4.019196D-01 Symmetry=a1 - MO Center= -2.7D-16, -4.9D-16, -4.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.621636 2 C s 19 1.104807 2 C pz - 2 -1.055954 1 O s 8 0.807667 1 O pz - 21 -0.585323 3 H s 23 -0.585323 4 H s - 25 -0.585323 5 H s 11 -0.566732 1 O pz - 5 0.289470 1 O pz 12 -0.227439 2 C s - - Vector 15 Occ=0.000000D+00 E= 8.133639D-01 Symmetry=e - MO Center= 5.5D-02, -2.2D-01, -4.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.847176 2 C px 14 0.795069 2 C px - 18 0.512113 2 C py 9 -0.432514 1 O px - 20 -0.383232 3 H s 22 0.379424 4 H s - 21 -0.366715 3 H s 23 0.363070 4 H s - 6 -0.232130 1 O px 15 0.220426 2 C py - - Vector 16 Occ=0.000000D+00 E= 8.133639D-01 Symmetry=e - MO Center= -5.5D-02, 2.2D-01, -4.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.847176 2 C py 15 0.795069 2 C py - 17 -0.512113 2 C px 24 0.440320 5 H s - 10 -0.432514 1 O py 25 0.421341 5 H s - 7 -0.232130 1 O py 22 -0.223458 4 H s - 14 -0.220426 2 C px 20 -0.216862 3 H s - - Vector 17 Occ=0.000000D+00 E= 8.485051D-01 Symmetry=a1 - MO Center= -1.7D-17, -3.8D-17, -3.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.071617 2 C pz 19 1.031810 2 C pz - 13 -0.475027 2 C s 5 -0.389990 1 O pz - 12 0.324315 2 C s 2 -0.280020 1 O s - 21 0.273520 3 H s 23 0.273520 4 H s - 25 0.273520 5 H s 8 -0.246470 1 O pz - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.20170304 - - moments of inertia (a.u.) - ------------------ - 69.729747827640 0.000000000000 0.000000000000 - 0.000000000000 69.729747827640 0.000000000000 - 0.000000000000 0.000000000000 10.999150334592 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 6 7.13 0.83 1.06 2.68 2.24 0.33 - 2 C 4 4.11 0.89 0.33 1.99 0.90 - 3 H 1 0.92 0.56 0.36 - 4 H 1 0.92 0.56 0.36 - 5 H 1 0.92 0.56 0.36 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 13.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.208956 0.000000 -0.627797 - - 2 2 0 0 -11.831984 0.000000 5.456875 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.831984 0.000000 5.456875 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.653838 0.000000 30.631462 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 0.90 grad=-1.5D-06 hess= 1.1D-06 energy= -23.044906 mode=downhill - new step= 0.69 predicted energy= -23.044906 - - -------- - Step 5 - -------- - - - Geometry "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 0.83626575 - 2 c 6.0000 0.00000000 0.00000000 -0.58644378 - 3 h 1.0000 0.71375916 0.71375916 -1.00125787 - 4 h 1.0000 -0.97501314 0.26125398 -1.00125787 - 5 h 1.0000 0.26125398 -0.97501314 -1.00125787 - - Atomic Mass - ----------- - - o 15.994910 - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 33.5475647968 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.3168875353 - - Symmetry information - -------------------- - - Group name C3v - Group number 17 - Group order 6 - No. of unique centers 3 - - Symmetry unique atoms - - 1 2 3 - - - --------------- - -cosmo- solvent - --------------- - dielectric constant -eps- = 78.40 - charge screening approach = 1 - screen = (eps-1)/(eps ) = 0.98724 - -lineq- algorithm = 1 - -bem- low level = 2 - -bem- high level = 4 - -bem- from -octahedral- - solvent radius (ang.) = 0.000 - atomic radii = - -------------- - 1 6.000 1.720 - 2 4.000 2.000 - 3 1.000 1.300 - 4 1.000 1.300 - 5 1.000 1.300 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.58031312 1.720 - 2 0.00000000 0.00000000 -1.10821806 2.000 - 3 1.34880923 1.34880923 -1.89210302 1.300 - 4 -1.84250768 0.49369844 -1.89210302 1.300 - 5 0.49369844 -1.84250768 -1.89210302 1.300 - number of segments per atom = 32 - number of points per atom = 640 - atom ( nspa, nppa ) - ---------------------- - 1 ( 28, 396 ) 396 - 2 ( 25, 309 ) 309 - 3 ( 15, 195 ) 195 - 4 ( 12, 190 ) 190 - 5 ( 12, 190 ) 190 - number of -cosmo- surface points = 92 - molecular surface = 66.352 angstrom**2 - molecular volume = 37.636 angstrom**3 - G(cav/disp) = 1.192 kcal/mol - ...... end of -cosmo- initialization ...... - - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 25 - atoms = 5 - closed shells = 7 - open shells = 0 - charge = -1.00 - wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - h 6-31g* 2 2 2s - c Stuttgart RLC ECP 4 8 2s2p - o Stuttgart RLC ECP 5 11 2s3p - - - Symmetry analysis of basis - -------------------------- - - a1 11 - a2 0 - e 14 - - - Forming initial guess at 9.1s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 e - - Orbital symmetries: - - 1 a1 2 a1 3 e 4 e 5 a1 - 6 e 7 e 8 a1 9 e 10 e - 11 a1 12 e 13 e 14 a1 15 e - 16 e 17 a1 - - - Starting SCF solution at 9.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - COSMO gas phase - - #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-trunk/QA/scratchdir/h3co_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 806 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -22.8997975706 1.97D-01 1.06D-01 3.0 - 2 -22.9056281810 1.08D-01 4.94D-02 3.0 - 3 -22.9065518599 7.76D-03 2.54D-03 3.0 - 4 -22.9065638199 5.99D-05 1.94D-05 3.0 - COSMO solvation phase - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -23.0391548328 1.69D-01 8.83D-02 3.1 - 2 -23.0446669498 3.20D-02 1.83D-02 3.1 - 3 -23.0448975914 6.20D-03 3.42D-03 3.1 - 4 -23.0449059075 1.17D-03 6.24D-04 3.2 - 5 -23.0449062005 2.20D-04 1.18D-04 3.2 - 6 -23.0449062102 4.20D-05 2.35D-05 3.2 - - COSMO solvation results - ----------------------- - - gas phase energy = -22.9065638199 - sol phase energy = -23.0449062102 - (electrostatic) solvation energy = 0.1383423902 ( 86.81 kcal/mol) - - - Final RHF results - ------------------ - - Total SCF energy = -23.044906210155 - One-electron energy = -84.347867830887 - Two-electron energy = 37.866916819411 - Nuclear repulsion energy = 20.196928656555 - - Time for solution = 0.3s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 e - - Orbital symmetries: - - 1 a1 2 a1 3 e 4 e 5 a1 - 6 e 7 e 8 a1 9 e 10 e - 11 a1 12 e 13 e 14 a1 15 e - 16 e 17 a1 - - Final eigenvalues - ----------------- - - 1 - 1 -1.1996 - 2 -0.8589 - 3 -0.5556 - 4 -0.5556 - 5 -0.4674 - 6 -0.3349 - 7 -0.3349 - 8 0.1997 - 9 0.2233 - 10 0.2233 - 11 0.2945 - 12 0.3652 - 13 0.3652 - 14 0.4019 - 15 0.8134 - 16 0.8134 - 17 0.8483 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 1 Occ=2.000000D+00 E=-1.199591D+00 Symmetry=a1 - MO Center= -1.1D-18, 4.3D-19, 5.0D-01, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.458963 1 O s 1 -0.395582 1 O s - 12 -0.227402 2 C s - - Vector 2 Occ=2.000000D+00 E=-8.589414D-01 Symmetry=a1 - MO Center= 1.1D-17, -1.6D-17, -5.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.428326 2 C s 2 0.279313 1 O s - 13 -0.195776 2 C s 1 -0.186170 1 O s - 20 -0.150523 3 H s 22 -0.150523 4 H s - 24 -0.150523 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.556154D-01 Symmetry=e - MO Center= 6.3D-02, -1.7D-01, -5.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.399730 2 C py 24 0.251645 5 H s - 4 -0.212145 1 O py 18 -0.204887 2 C py - 25 0.183893 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.556154D-01 Symmetry=e - MO Center= -6.3D-02, 1.7D-01, -5.1D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.399730 2 C px 22 0.223353 4 H s - 3 -0.212145 1 O px 20 -0.212509 3 H s - 17 -0.204887 2 C px 23 0.163218 4 H s - 21 -0.155294 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.673605D-01 Symmetry=a1 - MO Center= 1.7D-18, -5.2D-18, 4.9D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.451306 1 O pz 16 0.370499 2 C pz - 8 0.357507 1 O pz 2 0.203121 1 O s - - Vector 6 Occ=2.000000D+00 E=-3.349470D-01 Symmetry=e - MO Center= 4.8D-02, -5.0D-02, 5.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.539930 1 O py 7 0.472298 1 O py - 25 0.254088 5 H s 21 -0.183624 3 H s - 10 0.171139 1 O py 15 0.158295 2 C py - 24 0.158012 5 H s - - Vector 7 Occ=2.000000D+00 E=-3.349470D-01 Symmetry=e - MO Center= -4.8D-02, 5.0D-02, 5.3D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.539930 1 O px 6 0.472298 1 O px - 23 0.252713 4 H s 21 -0.187380 3 H s - 9 0.171139 1 O px 14 0.158295 2 C px - 22 0.157157 4 H s - - Vector 8 Occ=0.000000D+00 E= 1.996751D-01 Symmetry=a1 - MO Center= 1.2D-17, -4.5D-17, 2.1D+00, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.421073 1 O pz 13 0.641152 2 C s - 2 -0.530332 1 O s 19 0.329568 2 C pz - 21 0.170233 3 H s 23 0.170233 4 H s - 25 0.170233 5 H s - - Vector 9 Occ=0.000000D+00 E= 2.233317D-01 Symmetry=e - MO Center= -5.4D-02, 6.5D-02, 9.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.231721 1 O px 17 -0.588708 2 C px - 6 -0.342073 1 O px 23 -0.329876 4 H s - 21 0.256084 3 H s 3 -0.161878 1 O px - - Vector 10 Occ=0.000000D+00 E= 2.233317D-01 Symmetry=e - MO Center= 5.4D-02, -6.5D-02, 9.6D-01, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.231721 1 O py 18 -0.588708 2 C py - 7 -0.342073 1 O py 25 -0.338304 5 H s - 21 0.233058 3 H s 4 -0.161878 1 O py - - Vector 11 Occ=0.000000D+00 E= 2.944752D-01 Symmetry=a1 - MO Center= 7.2D-16, 4.4D-16, -8.7D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 2.550688 2 C s 21 -1.505999 3 H s - 23 -1.505999 4 H s 25 -1.505999 5 H s - 19 -1.207154 2 C pz 2 0.313483 1 O s - 12 -0.258685 2 C s 16 0.201581 2 C pz - 11 -0.191950 1 O pz - - Vector 12 Occ=0.000000D+00 E= 3.652039D-01 Symmetry=e - MO Center= -2.3D-01, 2.2D-01, -8.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 1.959014 4 H s 17 1.600378 2 C px - 21 -1.421020 3 H s 25 -0.537995 5 H s - 6 -0.384998 1 O px 14 -0.324549 2 C px - 9 0.284031 1 O px 3 -0.157938 1 O px - - Vector 13 Occ=0.000000D+00 E= 3.652039D-01 Symmetry=e - MO Center= 2.3D-01, -2.2D-01, -8.3D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.951464 5 H s 18 1.600378 2 C py - 21 -1.441649 3 H s 23 -0.509815 4 H s - 7 -0.384998 1 O py 15 -0.324549 2 C py - 10 0.284031 1 O py 4 -0.157938 1 O py - - Vector 14 Occ=0.000000D+00 E= 4.018828D-01 Symmetry=a1 - MO Center= 5.9D-16, 2.6D-16, -4.2D-01, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.621189 2 C s 19 1.104437 2 C pz - 2 -1.055446 1 O s 8 0.807728 1 O pz - 21 -0.585394 3 H s 23 -0.585394 4 H s - 25 -0.585394 5 H s 11 -0.566859 1 O pz - 5 0.289589 1 O pz 12 -0.227549 2 C s - - Vector 15 Occ=0.000000D+00 E= 8.133606D-01 Symmetry=e - MO Center= -1.9D-01, 1.2D-01, -4.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.903539 2 C py 15 0.819420 2 C py - 10 -0.445649 1 O py 24 0.409027 5 H s - 25 0.391394 5 H s 20 -0.345689 3 H s - 21 -0.330786 3 H s 7 -0.239155 1 O py - 17 0.224607 2 C px - - Vector 16 Occ=0.000000D+00 E= 8.133606D-01 Symmetry=e - MO Center= 1.9D-01, -1.2D-01, -4.8D-01, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.903539 2 C px 14 0.819420 2 C px - 9 -0.445649 1 O px 22 0.435735 4 H s - 23 0.416951 4 H s 20 -0.272720 3 H s - 21 -0.260963 3 H s 6 -0.239155 1 O px - 18 -0.224607 2 C py 24 -0.163015 5 H s - - Vector 17 Occ=0.000000D+00 E= 8.483486D-01 Symmetry=a1 - MO Center= 2.6D-17, 5.6D-17, -3.1D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.071541 2 C pz 19 1.031995 2 C pz - 13 -0.474116 2 C s 5 -0.389902 1 O pz - 12 0.324175 2 C s 2 -0.280435 1 O s - 21 0.273212 3 H s 23 0.273212 4 H s - 25 0.273212 5 H s 8 -0.246017 1 O pz - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.20173917 - - moments of inertia (a.u.) - ------------------ - 69.745650678037 0.000000000000 0.000000000000 - 0.000000000000 69.745650678037 0.000000000000 - 0.000000000000 0.000000000000 11.001133583501 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 6 7.13 0.83 1.06 2.68 2.24 0.33 - 2 C 4 4.11 0.89 0.33 1.99 0.90 - 3 H 1 0.92 0.56 0.36 - 4 H 1 0.92 0.56 0.36 - 5 H 1 0.92 0.56 0.36 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -1.000000 0.000000 13.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.209346 0.000000 -0.627303 - - 2 2 0 0 -11.832111 0.000000 5.457859 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.832111 0.000000 5.457859 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.654559 0.000000 30.637088 - - - Parallel integral file used 4 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 o 0.000000 0.000000 1.580313 0.000000 0.000000 0.000170 - 2 c 0.000000 0.000000 -1.108218 0.000000 0.000000 -0.000140 - 3 h 1.348809 1.348809 -1.892103 0.000048 0.000048 -0.000010 - 4 h -1.842508 0.493698 -1.892103 -0.000066 0.000018 -0.000010 - 5 h 0.493698 -1.842508 -1.892103 0.000018 -0.000066 -0.000010 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.04 | - ---------------------------------------- - | WALL | 0.01 | 0.04 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -23.04490621 -4.7D-07 0.00017 0.00007 0.00035 0.00068 10.0 +@ 4 -23.04344365 -7.9D-07 0.00003 0.00001 0.00054 0.00155 7.4 ok ok ok ok @@ -5079,16 +3876,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42271 0.00017 - 2 Stretch 2 3 1.09132 0.00007 - 3 Stretch 2 4 1.09132 0.00007 - 4 Stretch 2 5 1.09132 0.00007 - 5 Bend 1 2 3 112.34011 -0.00001 - 6 Bend 1 2 4 112.34011 -0.00001 - 7 Bend 1 2 5 112.34011 -0.00001 - 8 Bend 3 2 4 106.45616 0.00001 - 9 Bend 3 2 5 106.45616 0.00001 - 10 Bend 4 2 5 106.45616 0.00001 + 1 Stretch 1 2 1.42002 -0.00003 + 2 Stretch 2 3 1.09143 -0.00001 + 3 Stretch 2 4 1.09143 -0.00001 + 4 Stretch 2 5 1.09143 -0.00001 + 5 Bend 1 2 3 112.40525 0.00000 + 6 Bend 1 2 4 112.40525 0.00000 + 7 Bend 1 2 5 112.40525 0.00000 + 8 Bend 3 2 4 106.38446 0.00000 + 9 Bend 3 2 5 106.38446 0.00000 + 10 Bend 4 2 5 106.38446 0.00000 ---------------------- @@ -5098,7 +3895,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -23.04490621 -4.7D-07 0.00017 0.00007 0.00035 0.00068 10.0 +@ 4 -23.04344365 -7.9D-07 0.00003 0.00001 0.00054 0.00155 7.4 ok ok ok ok @@ -5110,16 +3907,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42271 0.00017 - 2 Stretch 2 3 1.09132 0.00007 - 3 Stretch 2 4 1.09132 0.00007 - 4 Stretch 2 5 1.09132 0.00007 - 5 Bend 1 2 3 112.34011 -0.00001 - 6 Bend 1 2 4 112.34011 -0.00001 - 7 Bend 1 2 5 112.34011 -0.00001 - 8 Bend 3 2 4 106.45616 0.00001 - 9 Bend 3 2 5 106.45616 0.00001 - 10 Bend 4 2 5 106.45616 0.00001 + 1 Stretch 1 2 1.42002 -0.00003 + 2 Stretch 2 3 1.09143 -0.00001 + 3 Stretch 2 4 1.09143 -0.00001 + 4 Stretch 2 5 1.09143 -0.00001 + 5 Bend 1 2 3 112.40525 0.00000 + 6 Bend 1 2 4 112.40525 0.00000 + 7 Bend 1 2 5 112.40525 0.00000 + 8 Bend 3 2 4 106.38446 0.00000 + 9 Bend 3 2 5 106.38446 0.00000 + 10 Bend 4 2 5 106.38446 0.00000 @@ -5130,11 +3927,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83626575 - 2 c 6.0000 0.00000000 0.00000000 -0.58644378 - 3 h 1.0000 0.71375916 0.71375916 -1.00125787 - 4 h 1.0000 -0.97501314 0.26125398 -1.00125787 - 5 h 1.0000 0.26125398 -0.97501314 -1.00125787 + 1 o 8.0000 0.00000000 0.00000000 0.83482547 + 2 c 6.0000 0.00000000 0.00000000 -0.58519236 + 3 h 1.0000 0.71349575 0.71349575 -1.00119492 + 4 h 1.0000 -0.97465332 0.26115757 -1.00119492 + 5 h 1.0000 0.26115757 -0.97465332 -1.00119492 Atomic Mass ----------- @@ -5144,13 +3941,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5475647968 + Effective nuclear repulsion energy (a.u.) 33.5852075842 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.3168875353 + 0.0000000000 0.0000000000 0.3096596129 Symmetry information -------------------- @@ -5177,26 +3974,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42271 0.06930 - 2 Stretch 2 3 1.09132 -0.00964 - 3 Stretch 2 4 1.09132 -0.00964 - 4 Stretch 2 5 1.09132 -0.00964 - 5 Bend 1 2 3 112.34011 -0.97787 - 6 Bend 1 2 4 112.34011 -0.97787 - 7 Bend 1 2 5 112.34011 -0.97787 - 8 Bend 3 2 4 106.45616 1.09078 - 9 Bend 3 2 5 106.45616 1.09078 - 10 Bend 4 2 5 106.45616 1.09078 + 1 Stretch 1 2 1.42002 0.06661 + 2 Stretch 2 3 1.09143 -0.00954 + 3 Stretch 2 4 1.09143 -0.00954 + 4 Stretch 2 5 1.09143 -0.00954 + 5 Bend 1 2 3 112.40525 -0.91273 + 6 Bend 1 2 4 112.40525 -0.91273 + 7 Bend 1 2 5 112.40525 -0.91273 + 8 Bend 3 2 4 106.38446 1.01907 + 9 Bend 3 2 5 106.38446 1.01907 + 10 Bend 4 2 5 106.38446 1.01907 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 c | 1 o | 2.68853 | 1.42271 - 3 h | 2 c | 2.06229 | 1.09132 - 4 h | 2 c | 2.06229 | 1.09132 - 5 h | 2 c | 2.06229 | 1.09132 + 2 c | 1 o | 2.68344 | 1.42002 + 3 h | 2 c | 2.06250 | 1.09143 + 4 h | 2 c | 2.06250 | 1.09143 + 5 h | 2 c | 2.06250 | 1.09143 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== @@ -5208,12 +4005,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 1 o | 2 c | 3 h | 112.34 - 1 o | 2 c | 4 h | 112.34 - 1 o | 2 c | 5 h | 112.34 - 3 h | 2 c | 4 h | 106.46 - 3 h | 2 c | 5 h | 106.46 - 4 h | 2 c | 5 h | 106.46 + 1 o | 2 c | 3 h | 112.41 + 1 o | 2 c | 4 h | 112.41 + 1 o | 2 c | 5 h | 112.41 + 3 h | 2 c | 4 h | 106.38 + 3 h | 2 c | 5 h | 106.38 + 4 h | 2 c | 5 h | 106.38 ------------------------------------------------------------------------------ number of included internuclear angles: 6 ============================================================================== @@ -5221,7 +4018,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 3.3s wall: 9.0s + Task times cpu: 2.4s wall: 6.3s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -5232,10 +4029,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6751 6751 4.98e+04 1.27e+04 3.68e+04 0 0 0 -number of processes/call 1.19e+00 1.23e+00 1.11e+00 0.00e+00 0.00e+00 -bytes total: 2.97e+07 1.68e+07 1.08e+07 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 5.08e+06 1.66e+06 3.40e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 4794 4794 3.65e+04 9050 2.86e+04 0 0 0 +number of processes/call 1.18e+00 1.23e+00 1.10e+00 0.00e+00 0.00e+00 +bytes total: 2.11e+07 1.18e+07 7.96e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 3.67e+06 1.17e+06 2.65e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 44432 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -5245,10 +4042,10 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 41 32 + maximum number of blocks 43 32 current total bytes 0 0 - maximum total bytes 1078336 22509528 - maximum total K-bytes 1079 22510 + maximum total bytes 1084224 22509528 + maximum total K-bytes 1085 22510 maximum total M-bytes 2 23 @@ -5274,19 +4071,19 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, - R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 3.3s wall: 10.0s + Total times cpu: 2.4s wall: 7.4s diff --git a/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.nw b/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.nw index 303ba46df7..f6bf64849e 100644 --- a/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.nw +++ b/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.nw @@ -1,9 +1,8 @@ echo + start h2o2-prop-notrans - title h2o2-prop-notrans - geometry units angstrom nocenter symmetry c1 O -1.917190 -0.120353 -0.010972 @@ -14,26 +13,12 @@ end basis * library 6-31G** -# * library sto-3g -# * library 3-21g* end -scf - direct -end - -charge 0 - dft -#grid lebedev 100 8 direct -grid fine -#convergence energy 1d-9 - xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 - cam 0.33 cam_alpha 0.19 cam_beta 0.46 -#XC slater vwn_5 -# XC pbe0 -# XC hfexch +xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 +cam 0.33 cam_alpha 0.19 cam_beta 0.46 iterations 100 tolerances tight end diff --git a/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out b/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out index ca992abdbf..42fb041c80 100644 --- a/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out +++ b/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out @@ -4,12 +4,10 @@ ============================== echo of input deck ============================== echo + start h2o2-prop-notrans - title h2o2-prop-notrans -memory 128 mb - geometry units angstrom nocenter symmetry c1 O -1.917190 -0.120353 -0.010972 @@ -20,26 +18,12 @@ end basis * library 6-31G** -# * library sto-3g -# * library 3-21g* end -scf - direct -end - -charge 0 - dft -#grid lebedev 100 8 direct -grid fine -#convergence energy 1d-9 - xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 - cam 0.33 cam_alpha 0.19 cam_beta 0.46 -#XC slater vwn_5 -# XC pbe0 -# XC hfexch +xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 +cam 0.33 cam_alpha 0.19 cam_beta 0.46 iterations 100 tolerances tight end @@ -68,7 +52,7 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 6.1 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -76,7 +60,7 @@ task dft property Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2012 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -101,29 +85,31 @@ task dft property Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Tue Mar 6 13:33:25 2012 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Wed Mar 20 15:23:47 2013 - compiled = Tue_Mar_06_13:32:54_2012 - source = /home/niri/nwchem/nwchem-trunk - nwchem branch = Development - input = h2o2-prop-notrans.nw - prefix = h2o2-prop-notrans. - data base = ./h2o2-prop-notrans.db - status = startup - nproc = 4 - time left = -1s + compiled = Wed_Mar_20_14:59:45_2013 + source = /home/niri/nwchem/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 + input = h2o2-prop-notrans.nw + prefix = h2o2-prop-notrans. + data base = ./h2o2-prop-notrans.db + status = startup + nproc = 4 + time left = -1s Memory information ------------------ - heap = 4194305 doubles = 32.0 Mbytes - stack = 4194305 doubles = 32.0 Mbytes - global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) - total = 16777218 doubles = 128.0 Mbytes + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -223,7 +209,7 @@ task dft property library name resolved from: environment - library file name is: + library file name is: @@ -302,13 +288,13 @@ task dft property -cosmo- solvent --------------- dielectric constant -eps- = 78.00 - charge screening approach = 2 + charge screening approach = 1 screen = (eps-1)/(eps ) = 0.98718 -lineq- algorithm = 1 -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -328,14 +314,14 @@ task dft property number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 25, 72 ) 72 - 2 ( 22, 72 ) 72 - 3 ( 16, 54 ) 54 - 4 ( 17, 54 ) 54 - number of -cosmo- surface points = 80 - molecular surface = 59.742 angstrom**2 - molecular volume = 31.744 angstrom**3 - G(cav/disp) = 1.159 kcal/mol + 1 ( 22, 67 ) 67 + 2 ( 21, 67 ) 67 + 3 ( 15, 46 ) 46 + 4 ( 15, 46 ) 46 + number of -cosmo- surface points = 73 + molecular surface = 54.183 angstrom**2 + molecular volume = 28.928 angstrom**3 + G(cav/disp) = 1.131 kcal/mol ...... end of -cosmo- initialization ...... @@ -368,17 +354,24 @@ task dft property VWN V Correlation Functional 0.190 local Lee-Yang-Parr Correlation Functional 0.810 + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + Grid Information ---------------- - Grid used for XC integration: fine + 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 70 7.0 590 - H 0.35 60 8.0 590 + O 0.60 49 7.0 434 + H 0.35 45 7.0 434 Grid pruning is: on - Number of quadrature shells: 260 + Number of quadrature shells: 188 Spatial weights used: Erf1 Convergence Information @@ -424,232 +417,234 @@ task dft property Grid_pts file = ./h2o2-prop-notrans.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 61960 + Max. records in memory = 9 Max. recs in file = 32606 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.01 4009389 - Stack Space remaining (MW): 4.19 4193971 + Heap Space remaining (MW): 13.00 12995703 + Stack Space remaining (MW): 13.11 13106867 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -151.4629845004 -1.87D+02 1.14D-02 3.09D-01 0.4 - d= 0,ls=0.0,diis 2 -151.4887292657 -2.57D-02 1.52D-03 1.46D-02 0.8 - d= 0,ls=0.0,diis 3 -151.4900010442 -1.27D-03 3.82D-04 3.93D-04 1.1 - d= 0,ls=0.0,diis 4 -151.4900380797 -3.70D-05 9.94D-05 6.18D-05 1.4 - d= 0,ls=0.0,diis 5 -151.4900434218 -5.34D-06 3.14D-05 2.53D-06 1.7 - d= 0,ls=0.0,diis 6 -151.4900437454 -3.24D-07 7.76D-06 9.37D-08 2.0 + d= 0,ls=0.0,diis 1 -151.4629849794 -1.87D+02 1.14D-02 3.09D-01 0.4 + d= 0,ls=0.0,diis 2 -151.4887296846 -2.57D-02 1.52D-03 1.46D-02 0.7 + d= 0,ls=0.0,diis 3 -151.4900014619 -1.27D-03 3.82D-04 3.93D-04 1.0 + d= 0,ls=0.0,diis 4 -151.4900384965 -3.70D-05 9.94D-05 6.18D-05 1.3 + d= 0,ls=0.0,diis 5 -151.4900438380 -5.34D-06 3.14D-05 2.53D-06 1.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -151.4900441616 -3.24D-07 7.76D-06 9.37D-08 1.8 + d= 0,ls=0.0,diis 7 -151.4900441780 -1.64D-08 4.47D-06 2.23D-08 2.1 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.01 4009389 - Stack Space remaining (MW): 4.19 4193971 + Heap Space remaining (MW): 13.00 12995394 + Stack Space remaining (MW): 13.11 13106867 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -151.5034779361 -1.34D-02 2.78D-03 7.16D-03 2.4 - d= 0,ls=0.0,diis 2 -151.5050217627 -1.54D-03 6.51D-04 1.28D-03 2.8 - d= 0,ls=0.0,diis 3 -151.5051389673 -1.17D-04 3.14D-04 2.53D-04 3.2 - d= 0,ls=0.0,diis 4 -151.5051689203 -3.00D-05 9.26D-05 1.31D-05 3.5 - d= 0,ls=0.0,diis 5 -151.5051706644 -1.74D-06 2.13D-05 9.23D-07 3.9 - d= 0,ls=0.0,diis 6 -151.5051706516 1.28D-08 1.02D-05 5.69D-07 4.3 - d= 0,ls=0.0,diis 7 -151.5051706923 -4.07D-08 2.60D-06 1.56D-09 4.7 + d= 0,ls=0.0,diis 1 -151.5012049112 -1.12D-02 2.59D-03 5.53D-03 2.4 + d= 0,ls=0.0,diis 2 -151.5024205713 -1.22D-03 5.82D-04 1.09D-03 2.7 + d= 0,ls=0.0,diis 3 -151.5025189197 -9.83D-05 2.88D-04 1.98D-04 3.0 + d= 0,ls=0.0,diis 4 -151.5025432508 -2.43D-05 8.23D-05 9.65D-06 3.4 + d= 0,ls=0.0,diis 5 -151.5025446174 -1.37D-06 1.81D-05 2.33D-07 3.7 + d= 0,ls=0.0,diis 6 -151.5025446389 -2.15D-08 6.44D-06 3.11D-07 4.0 - Total DFT energy = -151.505170692331 - One electron energy = -279.998592474273 - Coulomb energy = 110.257400197974 - Exchange-Corr. energy = -17.776110340808 + Total DFT energy = -151.502544638915 + One electron energy = -280.039019330206 + Coulomb energy = 110.252665276957 + Exchange-Corr. energy = -17.776127456629 Nuclear repulsion energy = 35.957271528420 - Numeric. integr. density = 17.999999689830 + Numeric. integr. density = 18.000000056623 - Total iterative time = 4.6s + Total iterative time = 3.9s COSMO solvation results ----------------------- - gas phase energy = -151.4900437454 - sol phase energy = -151.5051706923 - (electrostatic) solvation energy = 0.0151269469 ( 9.49 kcal/mol) + gas phase energy = -151.4900441780 + sol phase energy = -151.5025446389 + (electrostatic) solvation energy = 0.0125004609 ( 7.84 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.927613D+01 - MO Center= -1.9D+00, -1.2D-01, -1.1D-02, r^2= 4.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.927889D+01 + MO Center= -1.9D+00, -1.2D-01, -1.0D-02, r^2= 8.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.987294 1 O s + 1 0.976799 1 O s 16 0.178546 2 O s - Vector 2 Occ=2.000000D+00 E=-1.927586D+01 - MO Center= -4.4D-01, -4.8D-02, 1.3D-02, r^2= 4.0D-02 + Vector 2 Occ=2.000000D+00 E=-1.927873D+01 + MO Center= -4.7D-01, -5.0D-02, 1.3D-02, r^2= 8.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.987295 2 O s + 16 0.976801 2 O s 1 -0.178558 1 O s - Vector 3 Occ=2.000000D+00 E=-1.172040D+00 - MO Center= -1.2D+00, -6.2D-02, 8.0D-02, r^2= 8.3D-01 + Vector 3 Occ=2.000000D+00 E=-1.175277D+00 + MO Center= -1.2D+00, -6.2D-02, 8.1D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.335151 1 O s 17 0.334514 2 O s - 6 0.288163 1 O s 21 0.287692 2 O s - 1 -0.150294 1 O s 16 -0.150034 2 O s + 2 0.334756 1 O s 17 0.334460 2 O s + 6 0.287780 1 O s 21 0.287310 2 O s + 1 -0.150152 1 O s 16 -0.150000 2 O s - Vector 4 Occ=2.000000D+00 E=-9.669130D-01 + Vector 4 Occ=2.000000D+00 E=-9.699719D-01 MO Center= -1.2D+00, -5.0D-02, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.374410 1 O s 21 0.375213 2 O s - 2 -0.349067 1 O s 17 0.349913 2 O s - 1 0.154226 1 O s 16 -0.154589 2 O s + 6 0.374014 1 O s 21 -0.374344 2 O s + 2 0.349109 1 O s 17 -0.349455 2 O s + 1 -0.154187 1 O s 16 0.154340 2 O s - Vector 5 Occ=2.000000D+00 E=-5.769177D-01 - MO Center= -1.2D+00, -5.7D-02, 9.8D-02, r^2= 1.2D+00 + Vector 5 Occ=2.000000D+00 E=-5.798855D-01 + MO Center= -1.2D+00, -5.7D-02, 9.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.301983 1 O px 18 -0.288470 2 O px - 20 -0.281884 2 O pz 4 -0.216865 1 O py - 5 -0.182392 1 O pz 36 -0.174936 4 H s - 31 -0.173413 3 H s 7 0.162469 1 O px - 24 -0.156753 2 O pz 22 -0.155067 2 O px + 3 0.301766 1 O px 18 -0.288052 2 O px + 20 -0.281963 2 O pz 4 -0.216609 1 O py + 5 -0.181950 1 O pz 31 -0.174904 3 H s + 36 -0.175513 4 H s 7 0.161900 1 O px + 24 -0.156268 2 O pz 22 -0.154238 2 O px - Vector 6 Occ=2.000000D+00 E=-5.483082D-01 + Vector 6 Occ=2.000000D+00 E=-5.512669D-01 MO Center= -1.2D+00, -7.2D-02, 4.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.381454 1 O py 19 0.330948 2 O py - 6 -0.246707 1 O s 21 0.244402 2 O s - 8 0.224247 1 O py 23 0.201173 2 O py - 20 -0.190104 2 O pz 31 -0.150249 3 H s + 4 0.380807 1 O py 19 0.330252 2 O py + 6 -0.246810 1 O s 21 0.246091 2 O s + 8 0.223726 1 O py 23 0.200390 2 O py + 20 -0.189603 2 O pz 31 -0.150784 3 H s + 36 0.150349 4 H s - Vector 7 Occ=2.000000D+00 E=-4.794670D-01 + Vector 7 Occ=2.000000D+00 E=-4.818009D-01 MO Center= -1.2D+00, -1.1D-01, -8.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.332141 2 O px 3 -0.315550 1 O px - 20 -0.283895 2 O pz 5 -0.277172 1 O pz - 22 0.208358 2 O px 21 0.200061 2 O s - 6 0.198399 1 O s 7 -0.196624 1 O px - 24 -0.195236 2 O pz 9 -0.193404 1 O pz + 18 -0.332240 2 O px 3 0.315683 1 O px + 20 0.282727 2 O pz 5 0.277320 1 O pz + 22 -0.208320 2 O px 6 -0.198590 1 O s + 21 -0.198984 2 O s 7 0.196673 1 O px + 9 0.193396 1 O pz 24 0.194260 2 O pz - Vector 8 Occ=2.000000D+00 E=-3.803900D-01 + Vector 8 Occ=2.000000D+00 E=-3.828370D-01 MO Center= -1.2D+00, -6.4D-02, 7.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.449636 2 O py 4 -0.346113 1 O py - 23 0.317786 2 O py 5 0.293357 1 O pz - 8 -0.236462 1 O py 9 0.221281 1 O pz + 19 0.448561 2 O py 4 -0.345896 1 O py + 23 0.316172 2 O py 5 0.295147 1 O pz + 8 -0.235681 1 O py 9 0.222262 1 O pz - Vector 9 Occ=2.000000D+00 E=-3.498241D-01 + Vector 9 Occ=2.000000D+00 E=-3.521037D-01 MO Center= -1.2D+00, -9.2D-02, -3.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.482386 1 O pz 20 -0.402779 2 O pz - 9 0.353337 1 O pz 24 -0.286607 2 O pz - 19 -0.263988 2 O py 23 -0.207560 2 O py + 5 0.481587 1 O pz 20 -0.403303 2 O pz + 9 0.352008 1 O pz 24 -0.286177 2 O pz + 19 -0.265631 2 O py 23 -0.208248 2 O py - Vector 10 Occ=0.000000D+00 E= 6.939365D-02 - MO Center= -1.2D+00, -6.4D-02, 7.5D-02, r^2= 1.5D+00 + Vector 10 Occ=0.000000D+00 E= 6.694572D-02 + MO Center= -1.2D+00, -6.4D-02, 7.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.533753 2 O px 6 0.528625 1 O s - 7 0.530530 1 O px 21 -0.529392 2 O s - 3 0.484351 1 O px 18 0.485612 2 O px - 32 0.301536 3 H s 37 -0.300277 4 H s - 2 0.162702 1 O s 17 -0.162821 2 O s + 22 0.531851 2 O px 6 0.528233 1 O s + 7 0.528718 1 O px 21 -0.528512 2 O s + 3 0.484594 1 O px 18 0.486109 2 O px + 32 0.302198 3 H s 37 -0.301729 4 H s + 2 0.162508 1 O s 17 -0.162607 2 O s - Vector 11 Occ=0.000000D+00 E= 1.433247D-01 - MO Center= -1.2D+00, 1.0D-01, 6.5D-01, r^2= 3.3D+00 + Vector 11 Occ=0.000000D+00 E= 1.400924D-01 + MO Center= -1.2D+00, 9.7D-02, 6.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 1.035508 4 H s 32 1.022383 3 H s - 6 -0.674863 1 O s 21 -0.667979 2 O s - 8 -0.363223 1 O py 24 -0.303259 2 O pz - 23 0.239183 2 O py 4 -0.192101 1 O py - 20 -0.164423 2 O pz + 37 1.029594 4 H s 32 1.023462 3 H s + 6 -0.670217 1 O s 21 -0.667813 2 O s + 8 -0.361147 1 O py 24 -0.303417 2 O pz + 23 0.239448 2 O py 4 -0.192461 1 O py + 20 -0.166919 2 O pz - Vector 12 Occ=0.000000D+00 E= 1.910507D-01 - MO Center= -1.2D+00, 6.3D-02, 5.9D-01, r^2= 3.2D+00 + Vector 12 Occ=0.000000D+00 E= 1.877616D-01 + MO Center= -1.2D+00, 6.9D-02, 5.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.080679 3 H s 37 -1.066376 4 H s - 21 -0.505774 2 O s 6 0.496178 1 O s - 8 0.371515 1 O py 24 -0.317892 2 O pz - 7 -0.270004 1 O px 22 -0.257818 2 O px - 23 0.253356 2 O py 4 0.219085 1 O py + 32 1.073221 3 H s 37 -1.067787 4 H s + 21 -0.499599 2 O s 6 0.496222 1 O s + 8 0.371383 1 O py 24 -0.315999 2 O pz + 7 -0.271023 1 O px 22 -0.258513 2 O px + 23 0.251832 2 O py 4 0.221069 1 O py - Vector 13 Occ=0.000000D+00 E= 8.145882D-01 - MO Center= -1.2D+00, 7.9D-03, 2.7D-01, r^2= 2.3D+00 + Vector 13 Occ=0.000000D+00 E= 8.115970D-01 + MO Center= -1.2D+00, -4.7D-03, 2.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.557307 4 H s 37 0.557611 4 H s - 31 -0.532439 3 H s 32 0.529958 3 H s - 4 0.449004 1 O py 8 -0.358259 1 O py - 19 -0.329121 2 O py 20 0.302749 2 O pz - 23 0.271304 2 O py 29 0.227532 2 O dyz + 37 -0.554333 4 H s 31 0.550290 3 H s + 32 -0.552141 3 H s 36 0.551946 4 H s + 4 -0.442860 1 O py 8 0.351569 1 O py + 19 0.332558 2 O py 20 -0.302493 2 O pz + 23 -0.271850 2 O py 29 -0.232829 2 O dyz - Vector 14 Occ=0.000000D+00 E= 8.319338D-01 - MO Center= -1.1D+00, -3.7D-02, 2.3D-01, r^2= 2.6D+00 + Vector 14 Occ=0.000000D+00 E= 8.292248D-01 + MO Center= -1.2D+00, -2.2D-02, 2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.717918 2 O px 7 0.702501 1 O px - 32 0.568312 3 H s 31 -0.557350 3 H s - 37 -0.548164 4 H s 36 0.535145 4 H s - 6 0.462122 1 O s 21 -0.449372 2 O s - 18 -0.353655 2 O px 3 -0.337356 1 O px + 22 0.701351 2 O px 7 0.691007 1 O px + 32 0.574074 3 H s 37 -0.572193 4 H s + 31 -0.556935 3 H s 36 0.554568 4 H s + 6 0.472489 1 O s 21 -0.471332 2 O s + 18 -0.344668 2 O px 3 -0.330627 1 O px - Vector 15 Occ=0.000000D+00 E= 8.772763D-01 - MO Center= -1.2D+00, -5.0D-02, 1.3D-01, r^2= 2.2D+00 + Vector 15 Occ=0.000000D+00 E= 8.753236D-01 + MO Center= -1.2D+00, -5.1D-02, 1.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.591053 1 O s 21 0.591761 2 O s - 7 0.494174 1 O px 22 0.485306 2 O px - 2 0.445932 1 O s 17 -0.445816 2 O s - 23 0.403479 2 O py 32 -0.404565 3 H s - 37 0.401619 4 H s 19 -0.393607 2 O py + 6 0.580132 1 O s 21 -0.576227 2 O s + 7 -0.507435 1 O px 22 -0.501982 2 O px + 2 -0.443886 1 O s 17 0.441765 2 O s + 23 -0.405393 2 O py 19 0.396429 2 O py + 37 -0.391161 4 H s 32 0.388616 3 H s - Vector 16 Occ=0.000000D+00 E= 8.870363D-01 - MO Center= -1.2D+00, -1.6D-01, -2.9D-01, r^2= 1.7D+00 + Vector 16 Occ=0.000000D+00 E= 8.858368D-01 + MO Center= -1.2D+00, -1.7D-01, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.825581 1 O s 21 0.825992 2 O s - 5 0.530735 1 O pz 9 -0.496320 1 O pz - 24 -0.494586 2 O pz 2 -0.478776 1 O s - 17 -0.479110 2 O s 20 0.472081 2 O pz - 32 -0.317290 3 H s 37 -0.315935 4 H s + 6 0.822526 1 O s 21 0.822032 2 O s + 5 0.532912 1 O pz 9 -0.498850 1 O pz + 24 -0.498879 2 O pz 2 -0.478180 1 O s + 17 -0.478084 2 O s 20 0.477125 2 O pz + 32 -0.306648 3 H s 31 0.304914 3 H s - Vector 17 Occ=0.000000D+00 E= 9.776545D-01 + Vector 17 Occ=0.000000D+00 E= 9.750710D-01 MO Center= -1.2D+00, -5.0D-02, 1.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.668374 2 O py 6 0.603639 1 O s - 21 0.593828 2 O s 8 -0.568118 1 O py - 19 -0.404089 2 O py 2 -0.372929 1 O s - 17 -0.365733 2 O s 22 -0.354942 2 O px - 9 0.343215 1 O pz 5 -0.327907 1 O pz + 23 0.660433 2 O py 6 0.605573 1 O s + 21 0.608557 2 O s 8 -0.567412 1 O py + 19 -0.399061 2 O py 2 -0.372829 1 O s + 17 -0.374131 2 O s 22 -0.347701 2 O px + 9 0.345104 1 O pz 7 0.336947 1 O px - Vector 18 Occ=0.000000D+00 E= 1.011737D+00 - MO Center= -1.2D+00, -9.2D-02, -1.8D-02, r^2= 2.4D+00 + Vector 18 Occ=0.000000D+00 E= 1.010083D+00 + MO Center= -1.2D+00, -9.1D-02, -2.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.698885 1 O pz 32 -0.595029 3 H s - 37 0.587686 4 H s 23 -0.530635 2 O py - 21 0.520445 2 O s 5 -0.506457 1 O pz - 6 -0.507339 1 O s 24 -0.465642 2 O pz - 19 0.458685 2 O py 22 0.421568 2 O px + 9 0.693159 1 O pz 32 -0.596184 3 H s + 37 0.592097 4 H s 23 -0.537433 2 O py + 21 0.513777 2 O s 6 -0.506071 1 O s + 5 -0.502279 1 O pz 19 0.461600 2 O py + 24 -0.460253 2 O pz 22 0.437639 2 O px - Vector 19 Occ=0.000000D+00 E= 1.040997D+00 - MO Center= -1.2D+00, -3.4D-02, 1.9D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 1.039561D+00 + MO Center= -1.2D+00, -3.2D-02, 1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.173969 1 O s 21 1.175005 2 O s - 32 -0.622976 3 H s 7 -0.617015 1 O px - 37 -0.620085 4 H s 22 0.602795 2 O px - 3 0.522976 1 O px 18 -0.511317 2 O px - 2 -0.497965 1 O s 17 -0.498305 2 O s + 6 1.176232 1 O s 21 1.173878 2 O s + 7 -0.620780 1 O px 37 -0.622610 4 H s + 32 -0.617212 3 H s 22 0.598204 2 O px + 3 0.523958 1 O px 18 -0.509091 2 O px + 2 -0.499600 1 O s 17 -0.498260 2 O s center of mass @@ -669,16 +664,16 @@ task dft property - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - 1 1 0 0 -0.026504 19.946589 19.946589 -39.919683 - 1 0 1 0 0.239943 1.269167 1.269167 -2.298391 - 1 0 0 1 0.902863 -0.587065 -0.587065 2.076992 + 1 1 0 0 -0.025206 19.947238 19.947238 -39.919683 + 1 0 1 0 0.240882 1.269636 1.269636 -2.298391 + 1 0 0 1 0.886238 -0.595377 -0.595377 2.076992 - 2 2 0 0 -7.873872 -67.173205 -67.173205 126.472539 - 2 1 1 0 -2.892246 -2.363653 -2.363653 1.835059 - 2 1 0 1 -1.350067 0.648544 0.648544 -2.647155 - 2 0 2 0 -7.256551 -5.741536 -5.741536 4.226522 - 2 0 1 1 -0.475703 0.209373 0.209373 -0.894449 - 2 0 0 2 -8.019204 -5.232635 -5.232635 2.446066 + 2 2 0 0 -7.863636 -67.168087 -67.168087 126.472539 + 2 1 1 0 -2.869550 -2.352305 -2.352305 1.835059 + 2 1 0 1 -1.319558 0.663798 0.663798 -2.647155 + 2 0 2 0 -7.268133 -5.747327 -5.747327 4.226522 + 2 0 1 1 -0.467342 0.213554 0.213554 -0.894449 + 2 0 0 2 -8.026613 -5.236340 -5.236340 2.446066 Entering AOResponse driver routine @@ -698,15 +693,23 @@ task dft property Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) Please cite this work in publications based on results obtained with this code. Thank you! - + For updated response module please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + (version June 9th,2012) + ++++++++++++++++++++++++++++++++++++++++++++++++++++++ *** NOTE: enabled ORBETA because of GIAO keyword *** - int_init: cando_txs set to always be F Computing some B-field data ... ------------------------------------------------------ Calculating magnetic field perturbed MO vectors (GIAO) ------------------------------------------------------ + int_init: cando_txs set to always be F +giao_b1_mov: nocc =( 9, 0) nopen=( 0, 2) nclos=( 9,***) nvirt=( 31,***) scftyp=RHF ntot=279 + + dft_CPHF_read:Read aoresponse g_rhs data from ./h2o2-prop-notrans.aoresp_giao_b1 + + dft_CPHF_read: failed to open./h2o2-prop-notrans.aoresp_giao_b1 NWChem CPHF Module ------------------ @@ -716,13 +719,13 @@ task dft property -cosmo- solvent --------------- dielectric constant -eps- = 78.00 - charge screening approach = 2 + charge screening approach = 1 screen = (eps-1)/(eps ) = 0.98718 -lineq- algorithm = 1 -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -742,14 +745,14 @@ task dft property number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 25, 72 ) 72 - 2 ( 22, 72 ) 72 - 3 ( 16, 54 ) 54 - 4 ( 17, 54 ) 54 - number of -cosmo- surface points = 80 - molecular surface = 59.742 angstrom**2 - molecular volume = 31.744 angstrom**3 - G(cav/disp) = 1.159 kcal/mol + 1 ( 22, 67 ) 67 + 2 ( 21, 67 ) 67 + 3 ( 15, 46 ) 46 + 4 ( 15, 46 ) 46 + number of -cosmo- surface points = 73 + molecular surface = 54.183 angstrom**2 + molecular volume = 28.928 angstrom**3 + G(cav/disp) = 1.131 kcal/mol ...... end of -cosmo- initialization ...... @@ -764,7 +767,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 1.164125923746505E-005 + SCF residual: 5.849517486372428E-005 Iterative solution of linear equations @@ -773,21 +776,22 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-06 - Start time 8.7 + Start time 7.8 iter nsub residual time ---- ------ -------- --------- - 1 3 6.96D-01 9.4 - 2 6 1.46D-01 10.1 - 3 9 3.97D-02 10.9 - 4 12 4.39D-03 11.6 - 5 15 4.96D-04 12.3 - 6 18 4.03D-05 13.1 - 7 21 3.37D-06 13.8 - 8 24 2.26D-07 14.5 - ... done. Reinitializing integrals - int_init: cando_txs set to always be F + 1 3 6.93D-01 8.3 + 2 6 1.47D-01 8.8 + 3 9 3.99D-02 9.4 + 4 12 4.37D-03 9.9 + 5 15 4.77D-04 10.5 + 6 18 4.15D-05 11.0 + 7 21 3.36D-06 11.5 + 8 24 2.52D-07 12.1 + + dft_CPHF_write: Wrote aoresponse g_rhs data to ./h2o2-prop-notrans.aoresp_giao_b1 + ----------------------------------------------- Solving response equations for perturbing field @@ -802,6 +806,7 @@ Iterative solution of linear equations Setting up CPKS with frequency omega = 0.07731800 a.u. + int_init: cando_txs set to always be F NWChem Dynamic CPHF Module -------------------------- @@ -812,13 +817,13 @@ Iterative solution of linear equations -cosmo- solvent --------------- dielectric constant -eps- = 78.00 - charge screening approach = 2 + charge screening approach = 1 screen = (eps-1)/(eps ) = 0.98718 -lineq- algorithm = 1 -bem- low level = 2 -bem- high level = 3 -bem- from -octahedral- - solvent radius (ang.) = 0.000 + solvent radius (ang.) = 0.500 atomic radii = -------------- 1 8.000 1.720 @@ -838,14 +843,14 @@ Iterative solution of linear equations number of points per atom = 128 atom ( nspa, nppa ) ---------------------- - 1 ( 25, 72 ) 72 - 2 ( 22, 72 ) 72 - 3 ( 16, 54 ) 54 - 4 ( 17, 54 ) 54 - number of -cosmo- surface points = 80 - molecular surface = 59.742 angstrom**2 - molecular volume = 31.744 angstrom**3 - G(cav/disp) = 1.159 kcal/mol + 1 ( 22, 67 ) 67 + 2 ( 21, 67 ) 67 + 3 ( 15, 46 ) 46 + 4 ( 15, 46 ) 46 + number of -cosmo- surface points = 73 + molecular surface = 54.183 angstrom**2 + molecular volume = 28.928 angstrom**3 + G(cav/disp) = 1.131 kcal/mol ...... end of -cosmo- initialization ...... @@ -858,7 +863,7 @@ Iterative solution of linear equations tolerance = 1.0D-06 max. iter = 50 - SCF residual: 1.164125923578139E-005 + SCF residual: 5.849517487243263E-005 Iterative solution of linear equations @@ -866,70 +871,52115 @@ Iterative solution of linear equations No. of equations 3 Maximum subspace 30 Convergence 1.0D-06 - Start time 14.9 + Start time 12.4 iter nsub residual time ---- ------ -------- --------- - 1 3 2.69D+00 16.4 - 2 6 1.66D+00 17.9 - 3 9 1.17D-01 19.3 - 4 12 3.15D-02 20.8 - 5 15 6.84D-03 22.3 - 6 18 1.49D-03 23.8 - 7 21 6.34D-04 25.2 - 8 24 9.78D-05 26.7 - 9 27 2.00D-05 28.2 - 10 30 3.46D-06 29.7 - 11 30 5.41D-07 31.1 + 1 3 2.69D+00 13.5 + -------BEF:g_x1( 1 )-------START + + global array: lkain_2cpl: Y[1:558,1:30], handle: -981 + + 1 2 3 4 5 6 + ----------- ----------- ----------- ----------- ----------- ----------- + 1 -0.00256 -0.00035 -0.00009 0.00000 0.00000 0.00000 + 2 -0.00024 0.00077 0.00049 0.00000 0.00000 0.00000 + 3 0.00113 -0.00110 -0.00016 0.00000 0.00000 0.00000 + 4 0.00013 0.00133 0.00053 0.00000 0.00000 0.00000 + 5 0.00128 0.00099 0.00050 0.00000 0.00000 0.00000 + 6 -0.00116 -0.00124 0.00076 0.00000 0.00000 0.00000 + 7 -0.00002 -0.00025 -0.00202 0.00000 0.00000 0.00000 + 8 0.00073 -0.00060 0.00113 0.00000 0.00000 0.00000 + 9 0.00066 -0.00108 0.00140 0.00000 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-0.00259 + 268 0.00040 -0.00263 -0.01010 + 269 -0.00050 0.00495 0.01775 + 270 0.00303 0.02171 -0.00579 + 271 -0.00008 -0.02046 0.00555 + 272 0.00029 -0.00278 -0.01055 + 273 0.00035 -0.00263 -0.00973 + 274 0.01592 -0.00263 0.00118 + 275 -0.00032 0.00318 0.01167 + 276 0.00412 -0.00978 0.00276 + 277 0.00011 -0.00100 -0.00360 + 278 0.00515 0.00989 -0.00252 + 279 0.00015 -0.00134 -0.00487 +---------g_x-2( 2, 10)-----END + 11 30 5.79D-07 26.4 int_init: cando_txs set to always be F Optical Rotation: will calculate Beta directly, not G' Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 15.1808 -1.7135 0.7207 - 2 -1.7135 8.5726 -0.5560 - 3 0.7207 -0.5560 6.8743 + 1 15.1766 -1.7296 0.7238 + 2 -1.7296 8.5973 -0.5643 + 3 0.7238 -0.5643 6.8872 DFT Linear Response polarizability / au Frequency = 0.0773180 / au Wavelength = 589.2981324 / nm X Y Z ----------------------------------------------- - X 15.1808463 -1.7135145 0.7207299 - Y -1.7135145 8.5725830 -0.5559718 - Z 0.7207299 -0.5559718 6.8742878 + X 15.1765989 -1.7296182 0.7238326 + Y -1.7296182 8.5973126 -0.5642591 + Z 0.7238326 -0.5642591 6.8872068 ----------------------------------------------- - Eigenvalues = 15.6775158 8.2476685 6.7025328 - Isotropic = 10.2092390 - Anisotropic = 8.3108482 + Eigenvalues = 15.6835825 8.2653979 6.7121379 + Isotropic = 10.2203728 + Anisotropic = 8.3044837 ----------------------------------------------- - average: 10.2092390282206 + I 0.00000000000000 + average: 10.2203727747160 + I 0.00000000000000 Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 -0.0397 -1.0653 3.6704 - 2 -0.3196 1.5921 -10.8744 - 3 -0.3715 6.3184 -1.3047 - average: 8.256838412500007E-002 + I 0.00000000000000 + 1 -0.0403 -1.0551 3.6957 + 2 -0.3283 1.5987 -10.9136 + 3 -0.3756 6.3251 -1.3112 + average: 8.241686365078056E-002 + I 0.00000000000000 Principal components and PAS (Real part) - 11.9893 - -11.2225 - -0.5191 + 12.0311 + -11.2704 + -0.5134 --------------------- - average: 0.0826 + average: 0.0824 1 2 3 - 1 -0.2622 -0.1886 0.9464 - 2 0.7102 0.6262 0.3216 - 3 -0.6533 0.7565 -0.0303 + 1 -0.2621 -0.1901 0.9461 + 2 0.7101 0.6259 0.3225 + 3 -0.6535 0.7564 -0.0291 Exiting AOResponse driver routine - Task times cpu: 29.1s wall: 30.0s + Task times cpu: 22.1s wall: 25.2s NWChem Input Module @@ -946,11 +52996,11 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1414 1414 2.02e+05 9099 8.70e+04 643 0 0 -number of processes/call 1.28e+00 3.09e+00 1.29e+00 3.08e+00 0.00e+00 -bytes total: 8.90e+07 8.04e+06 4.61e+07 9.99e+05 0.00e+00 0.00e+00 -bytes remote: 5.89e+07 2.53e+06 3.42e+07 -1.15e+06 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 286864 bytes +calls: 1725 1725 2.27e+05 9271 8.99e+04 892 0 0 +number of processes/call 1.26e+00 3.04e+00 1.27e+00 2.49e+00 0.00e+00 +bytes total: 1.03e+08 8.19e+06 4.38e+07 1.03e+06 0.00e+00 0.00e+00 +bytes remote: 6.62e+07 2.52e+06 3.39e+07 -1.15e+06 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 281104 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -960,11 +53010,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 21 49 + maximum number of blocks 25 51 current total bytes 0 0 - maximum total bytes 1479328 22511288 - maximum total K-bytes 1480 22512 - maximum total M-bytes 2 23 + maximum total bytes 894496 22511288 + maximum total K-bytes 895 22512 + maximum total M-bytes 1 23 CITATION @@ -982,19 +53032,19 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, R. Peverati, L. Pollack, M. Rosing, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 29.1s wall: 31.2s + Total times cpu: 22.1s wall: 26.4s diff --git a/QA/tests/sif_sodft/sif_sodft.out b/QA/tests/sif_sodft/sif_sodft.out index 93fdcdd137..87b1d2e497 100644 --- a/QA/tests/sif_sodft/sif_sodft.out +++ b/QA/tests/sif_sodft/sif_sodft.out @@ -1,4 +1,3 @@ -All connections between all procs tested: SUCCESS argument 1 = sif_sodft.nw @@ -119,7 +118,7 @@ task sodft energy - Northwest Computational Chemistry Package (NWChem) 6.1 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -127,7 +126,7 @@ task sodft energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2012 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -152,19 +151,21 @@ task sodft energy Job information --------------- - hostname = arcen - program = ../../../bin/LINUX64/nwchem - date = Fri Mar 9 12:49:17 2012 + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Wed Mar 20 15:32:18 2013 - compiled = Fri_Mar_09_11:32:31_2012 - source = /home/d3y133/nwchem-releases/nwchem-6.1-patches - nwchem branch = 6.1 - input = sif_sodft.nw - prefix = sif_sodft. - data base = ./sif_sodft.db - status = startup - nproc = 1 - time left = -1s + compiled = Wed_Mar_20_14:59:45_2013 + source = /home/niri/nwchem/nwchem-6.3 + nwchem branch = 6.3 + nwchem revision = 23861 + ga revision = 10285 + input = sif_sodft.nw + prefix = sif_sodft. + data base = ./sif_sodft.db + status = startup + nproc = 4 + time left = -1s @@ -258,6 +259,9 @@ task sodft energy + library name resolved from: environment + library file name is: + **** WARNING Zero Coefficient **** on atom " Si" angular momentum value: 0 standard basis set name: "user specified" @@ -352,6 +356,9 @@ task sodft energy F user specified 5 14 2s2p1d + library name resolved from: environment + library file name is: + ECP "ecp basis" -> "" (cartesian) ----- Si (Silicon) Replaces 10 electrons @@ -388,6 +395,9 @@ task sodft energy 2 U-s 2.00 3.107700 -19.302589 2 U-s 2.00 2.883500 12.685306 + library name resolved from: environment + library file name is: + SO Potential "so potential" -> "" ----- Si (Silicon) @@ -493,7 +503,6 @@ task sodft energy HOMO = -0.044510 LUMO = -0.044510 - FON applied tr(P*S): 0.1100000E+02 --------------------------------------------- @@ -513,103 +522,90 @@ task sodft energy ----------- ------ ------------------------------------------------------- 1 Si 4 0.00 0.00 0.00 0.00 0.00 0.00 2 F 7 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 0.2 + Time prior to 1st pass: 0.1 #quartets = 1.540D+03 #integrals = 2.581D+04 #direct = 0.0% #cached =100.0% Integral file = ./sif_sodft.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 10453 + Max. records in memory = 2 Max. records in file = 6106 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + Grid_pts file = ./sif_sodft.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 119 Max. recs in file = 55749 + Max. records in memory = 31 Max. recs in file = 32566 - FON applied tr(P*S): 0.1100000E+02 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.38 11376710 + Heap Space remaining (MW): 12.59 12589214 Stack Space remaining (MW): 13.10 13099978 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -27.8811691090 -3.71D+01 4.00D-02 1.85D-01 1.0 + d= 0,ls=0.0,diis 1 -27.8811691093 -3.71D+01 4.00D-02 1.85D-01 0.5 4.00D-02 1.85D-01 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 2 -27.4584616582 4.23D-01 1.97D-02 2.24D+00 1.7 + d= 0,ls=0.5,diis 2 -27.4584617741 4.23D-01 1.97D-02 2.24D+00 0.7 1.97D-02 2.24D+00 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 3 -27.9156818766 -4.57D-01 4.31D-03 7.94D-02 2.4 + d= 0,ls=0.5,diis 3 -27.9156818834 -4.57D-01 4.31D-03 7.94D-02 1.0 4.31D-03 7.94D-02 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 4 -27.9286916903 -1.30D-02 2.75D-03 1.77D-02 3.1 + d= 0,ls=0.5,diis 4 -27.9286916962 -1.30D-02 2.75D-03 1.77D-02 1.3 2.75D-03 1.77D-02 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 5 -27.9327286540 -4.04D-03 8.70D-04 1.25D-03 3.8 + d= 0,ls=0.5,diis 5 -27.9327286573 -4.04D-03 8.70D-04 1.25D-03 1.5 8.70D-04 1.25D-03 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 6 -27.9331487578 -4.20D-04 3.64D-04 3.56D-04 4.5 + d= 0,ls=0.5,diis 6 -27.9331487595 -4.20D-04 3.64D-04 3.56D-04 1.8 3.64D-04 3.56D-04 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 7 -27.9332594837 -1.11D-04 1.78D-04 7.03D-05 5.2 + d= 0,ls=0.5,diis 7 -27.9332594841 -1.11D-04 1.78D-04 7.03D-05 2.1 1.78D-04 7.03D-05 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 8 -27.9332881601 -2.87D-05 8.80D-05 1.77D-05 6.0 + d= 0,ls=0.5,diis 8 -27.9332881608 -2.87D-05 8.80D-05 1.77D-05 2.3 8.80D-05 1.77D-05 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 9 -27.9332957475 -7.59D-06 4.96D-05 7.04D-06 6.7 + d= 0,ls=0.5,diis 9 -27.9332957470 -7.59D-06 4.96D-05 7.04D-06 2.6 4.96D-05 7.04D-06 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 10 -27.9332985488 -2.80D-06 2.88D-05 2.35D-06 7.4 + d= 0,ls=0.5,diis 10 -27.9332985484 -2.80D-06 2.88D-05 2.35D-06 2.9 2.88D-05 2.35D-06 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 11 -27.9332995014 -9.53D-07 1.65D-05 7.36D-07 8.2 + d= 0,ls=0.5,diis 11 -27.9332995013 -9.53D-07 1.65D-05 7.36D-07 3.2 1.65D-05 7.36D-07 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 12 -27.9332998191 -3.18D-07 9.80D-06 2.59D-07 8.9 + d= 0,ls=0.5,diis 12 -27.9332998191 -3.18D-07 9.80D-06 2.59D-07 3.4 9.80D-06 2.59D-07 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 13 -27.9332999352 -1.16D-07 5.74D-06 8.45D-08 9.6 + d= 0,ls=0.5,diis 13 -27.9332999352 -1.16D-07 5.74D-06 8.45D-08 3.7 5.74D-06 8.45D-08 - FON applied tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 14 -27.9332999753 -4.01D-08 3.44D-06 3.02D-08 10.4 - 3.44D-06 3.02D-08 - FON applied + d= 0,ls=0.5,diis 14 -27.9332999753 -4.01D-08 3.43D-06 3.02D-08 4.0 + 3.43D-06 3.02D-08 tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 15 -27.9332999899 -1.46D-08 2.08D-06 1.10D-08 11.1 - 2.08D-06 1.10D-08 - FON applied + d= 0,ls=0.5,diis 15 -27.9332999900 -1.47D-08 2.07D-06 1.08D-08 4.2 + 2.07D-06 1.08D-08 tr(P*S): 0.1100000E+02 - d= 0,ls=0.5,diis 16 -27.9332999954 -5.46D-09 1.24D-06 3.83D-09 11.8 - 1.24D-06 3.83D-09 + d= 0,ls=0.5,diis 16 -27.9332999954 -5.39D-09 1.24D-06 3.86D-09 4.5 + 1.24D-06 3.86D-09 - Total DFT energy = -27.933299997328 - One electron energy = -65.049639608873 - Coulomb energy = 33.467532703767 - Exchange-Corr. energy = -5.611794949716 + Total DFT energy = -27.933299997330 + One electron energy = -65.049640039964 + Coulomb energy = 33.467533209921 + Exchange-Corr. energy = -5.611795024781 Nuclear repulsion energy = 9.260601857495 - Numeric. integr. density = 11.000000003637 + Numeric. integr. density = 11.000000003641 - Total iterative time = 12.4s + Total iterative time = 4.6s @@ -625,15 +621,15 @@ task sodft energy Determinant Energy - Total DFT energy = -27.940813465671 - One electron energy = -65.051913119154 - Coulomb energy = 33.469830020122 - Exchange-Corr. energy = -5.619332224135 + Total DFT energy = -27.940820596011 + One electron energy = -65.051913549877 + Coulomb energy = 33.469830525847 + Exchange-Corr. energy = -5.619339429476 Nuclear repulsion energy = 9.260601857495 - Numeric. integr. density = 11.000000003655 + Numeric. integr. density = 11.000000003659 - Total iterative time = 25.6s + Total iterative time = 9.7s @@ -649,15 +645,15 @@ task sodft energy Determinant Energy - Total DFT energy = -27.940813465671 - One electron energy = -65.051913119154 - Coulomb energy = 33.469830020122 - Exchange-Corr. energy = -5.619332224135 + Total DFT energy = -27.940820596011 + One electron energy = -65.051913549877 + Coulomb energy = 33.469830525847 + Exchange-Corr. energy = -5.619339429476 Nuclear repulsion energy = 9.260601857495 - Numeric. integr. density = 11.000000003655 + Numeric. integr. density = 11.000000003659 - Total iterative time = 39.6s + Total iterative time = 15.0s @@ -673,15 +669,15 @@ task sodft energy Determinant Energy - Total DFT energy = -27.940026828207 - One electron energy = -65.047366098593 - Coulomb energy = 33.465235622822 - Exchange-Corr. energy = -5.618498209931 + Total DFT energy = -27.940157015287 + One electron energy = -65.047366530051 + Coulomb energy = 33.465236129405 + Exchange-Corr. energy = -5.618628472136 Nuclear repulsion energy = 9.260601857495 - Numeric. integr. density = 11.000000003619 + Numeric. integr. density = 11.000000003623 - Total iterative time = 54.4s + Total iterative time = 20.5s @@ -697,15 +693,15 @@ task sodft energy Determinant Energy - Total DFT energy = -27.940026828207 - One electron energy = -65.047366098593 - Coulomb energy = 33.465235622822 - Exchange-Corr. energy = -5.618498209931 + Total DFT energy = -27.940157015287 + One electron energy = -65.047366530051 + Coulomb energy = 33.465236129405 + Exchange-Corr. energy = -5.618628472136 Nuclear repulsion energy = 9.260601857495 - Numeric. integr. density = 11.000000003619 + Numeric. integr. density = 11.000000003623 - Total iterative time = 69.9s + Total iterative time = 26.4s @@ -713,153 +709,153 @@ task sodft energy ------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.095052D+00 - MO Center= 7.3D-11, -6.6D-09, 7.7D-01, r^2= 4.1D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.894254 -0.280084 2 F s 1 0.158151 -0.049534 1 Si s - - Vector 2 Occ=1.000000D+00 E=-1.095052D+00 - MO Center= -2.4D-17, -3.3D-16, -1.3D-08, r^2= 3.1D-08 + MO Center= -3.0D-16, 3.6D-16, -1.3D-08, r^2= 3.1D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ 43 -0.937090 0.000000 2 F s 29 -0.165727 0.000000 1 Si s - Vector 3 Occ=1.000000D+00 E=-4.796326D-01 - MO Center= -2.2D-11, -8.4D-15, -4.5D-08, r^2= 3.5D-07 + Vector 2 Occ=1.000000D+00 E=-1.095052D+00 + MO Center= 4.6D-09, -4.2D-09, 7.7D-01, r^2= 4.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 -0.895943 -0.274634 2 F s 1 -0.158450 -0.048570 1 Si s + + Vector 3 Occ=1.000000D+00 E=-4.796327D-01 + MO Center= 2.5D-08, -1.3D-09, 1.2D-01, r^2= 2.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 19 0.328300 0.673598 2 F pz 1 -0.284286 -0.583292 1 Si s + 15 0.138045 0.283237 2 F s 5 -0.079791 -0.163714 1 Si pz + 8 0.071807 0.147332 1 Si pz + + Vector 4 Occ=1.000000D+00 E=-4.796327D-01 + MO Center= -2.4D-08, 8.5D-15, -3.9D-08, r^2= 3.6D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ 47 0.749343 0.000000 2 F pz 29 -0.648882 0.000000 1 Si s 43 0.315087 0.000000 2 F s 33 -0.182123 0.000000 1 Si pz 36 0.163899 0.000000 1 Si pz - Vector 4 Occ=1.000000D+00 E=-4.796326D-01 - MO Center= 8.2D-12, -1.9D-09, 2.8D-02, r^2= 6.7D-02 + Vector 5 Occ=1.000000D+00 E=-3.936750D-01 + MO Center= -6.9D-06, 2.3D-10, 5.7D-04, r^2= 9.3D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 -0.155323 -0.733069 2 F pz 1 0.134500 0.634790 1 Si s - 15 -0.065311 -0.308244 2 F s 5 0.037750 0.178167 1 Si pz - 8 -0.033973 -0.160340 1 Si pz + 46 0.251188 -0.595014 2 F py 45 -0.595014 -0.251188 2 F px + 32 0.070912 -0.167977 1 Si py 31 -0.167977 -0.070912 1 Si px - Vector 5 Occ=1.000000D+00 E=-3.936749D-01 - MO Center= -2.5D-07, -3.0D-09, 4.3D-01, r^2= 5.2D-01 + Vector 6 Occ=1.000000D+00 E=-3.936750D-01 + MO Center= 6.9D-06, 3.0D-09, 4.3D-01, r^2= 5.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 0.000000 0.646288 2 F py 17 -0.646287 0.000000 2 F px - 4 0.000000 0.182452 1 Si py 3 -0.182451 0.000000 1 Si px + 18 0.000000 0.645862 2 F py 17 -0.645862 0.000000 2 F px + 4 0.000000 0.182331 1 Si py 3 -0.182331 0.000000 1 Si px - Vector 6 Occ=1.000000D+00 E=-3.936749D-01 - MO Center= 2.5D-07, 7.4D-10, 3.2D-06, r^2= 6.3D-06 + Vector 7 Occ=1.000000D+00 E=-3.936123D-01 + MO Center= 2.4D-07, -4.2D-07, 2.0D-03, r^2= 3.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.586220 0.272094 2 F py 45 0.272094 0.586219 2 F px - 32 -0.165494 0.076814 1 Si py 31 0.076814 0.165494 1 Si px + 45 -0.521666 0.379321 2 F px 46 0.379321 0.521666 2 F py + 31 -0.146238 0.106335 1 Si px 32 0.106335 0.146238 1 Si py - Vector 7 Occ=1.000000D+00 E=-3.936122D-01 - MO Center= -3.2D-07, -5.2D-07, 4.3D-01, r^2= 5.1D-01 + Vector 8 Occ=1.000000D+00 E=-3.936123D-01 + MO Center= -2.2D-07, 4.4D-07, 4.3D-01, r^2= 5.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.632503 -0.122023 2 F px 18 0.122023 0.632501 2 F py - 3 0.177309 -0.034207 1 Si px 4 0.034206 0.177308 1 Si py - - Vector 8 Occ=1.000000D+00 E=-3.936122D-01 - MO Center= 2.0D-07, 5.7D-07, 3.1D-03, r^2= 5.0D-03 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 45 0.163732 0.623010 2 F px 46 0.623008 -0.163732 2 F py - 31 0.045899 0.174648 1 Si px 32 0.174647 -0.045899 1 Si py + 17 0.579152 -0.283906 2 F px 18 0.283906 0.579152 2 F py + 3 0.162353 -0.079587 1 Si px 4 0.079587 0.162353 1 Si py Vector 9 Occ=1.000000D+00 E=-3.141417D-01 - MO Center= 4.1D-08, -4.6D-14, 2.6D-07, r^2= 2.9D-06 + MO Center= -1.8D-07, -1.8D-08, -3.0D-01, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.752331 0.000000 1 Si s 47 -0.493657 0.000000 2 F pz - 33 0.470518 0.000000 1 Si pz 36 -0.168544 0.000000 1 Si pz + 1 -0.513478 -0.549856 1 Si s 19 -0.336929 -0.360799 2 F pz + 5 0.321136 0.343887 1 Si pz 8 -0.115034 -0.123183 1 Si pz Vector 10 Occ=1.000000D+00 E=-3.141417D-01 - MO Center= -4.4D-08, -2.0D-07, -6.5D-01, r^2= 2.0D+00 + MO Center= 2.0D-07, 4.5D-14, 2.3D-07, r^2= 3.0D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 1 0.748990 -0.070815 1 Si s 19 0.491465 -0.046466 2 F pz - 5 -0.468429 0.044288 1 Si pz 8 0.167795 -0.015865 1 Si pz + 29 0.752331 0.000000 1 Si s 47 0.493657 0.000000 2 F pz + 33 -0.470518 0.000000 1 Si pz 36 0.168544 0.000000 1 Si pz - Vector 11 Occ=2.500000D-01 E=-1.200567D-01 - MO Center= 4.5D-05, -4.9D-08, -3.1D-01, r^2= 1.4D+00 + Vector 11 Occ=2.500000D-01 E=-1.200568D-01 + MO Center= -4.9D-05, 4.6D-08, -2.0D-04, r^2= 1.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 0.668142 0.000000 1 Si px 4 0.000000 -0.668142 1 Si py - 17 -0.262773 0.000000 2 F px 18 0.000000 0.262772 2 F py + 31 -0.646132 -0.170401 1 Si px 32 0.170401 -0.646132 1 Si py + 45 0.254116 0.067017 2 F px 46 -0.067017 0.254116 2 F py - Vector 12 Occ=2.500000D-01 E=-1.200567D-01 - MO Center= -4.5D-05, 1.5D-08, -2.8D-04, r^2= 1.4D-03 + Vector 12 Occ=2.500000D-01 E=-1.200568D-01 + MO Center= 4.9D-05, 4.5D-08, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.511660 0.429671 1 Si px 32 -0.429671 -0.511660 1 Si py - 45 0.201230 -0.168985 2 F px 46 0.168985 0.201230 2 F py + 3 0.668224 0.000000 1 Si px 4 0.000000 -0.668224 1 Si py + 17 -0.262805 0.000000 2 F px 18 0.000000 0.262805 2 F py - Vector 13 Occ=2.500000D-01 E=-1.193859D-01 - MO Center= -1.1D-07, 1.2D-06, -1.4D-03, r^2= 6.8D-03 + Vector 13 Occ=2.500000D-01 E=-1.193860D-01 + MO Center= -4.7D-08, -5.2D-08, -4.6D-06, r^2= 2.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 32 -0.662275 0.036345 1 Si py 31 -0.036345 -0.662275 1 Si px - 46 0.261382 -0.014344 2 F py 45 0.014344 0.261382 2 F px + 32 0.446590 0.492425 1 Si py 31 -0.492425 0.446590 1 Si px + 46 -0.176257 -0.194347 2 F py 45 0.194347 -0.176257 2 F px - Vector 14 Occ=2.500000D-01 E=-1.193859D-01 - MO Center= 7.4D-08, -1.2D-06, -3.0D-01, r^2= 1.4D+00 + Vector 14 Occ=2.500000D-01 E=-1.193860D-01 + MO Center= -3.5D-09, 1.5D-07, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 0.090624 -0.657051 1 Si py 3 -0.657051 -0.090624 1 Si px - 18 -0.035767 0.259321 2 F py 17 0.259321 0.035767 2 F px + 4 -0.664771 -0.002062 1 Si py 3 -0.002062 0.664771 1 Si px + 18 0.262367 0.000814 2 F py 17 0.000814 -0.262367 2 F px Vector 15 Occ=0.000000D+00 E= 5.027488D-01 - MO Center= 4.3D-07, -2.4D-13, -3.5D-06, r^2= 2.2D-05 + MO Center= 3.7D-06, -2.0D-12, -3.2D-05, r^2= 1.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 36 -0.524548 0.000000 1 Si pz 33 -0.445884 0.000000 1 Si pz - 42 0.392573 0.000000 1 Si dzz 43 0.390932 0.000000 2 F s - 29 -0.301657 0.000000 1 Si s 47 -0.207645 0.000000 2 F pz + 36 -0.524535 0.000000 1 Si pz 33 -0.445873 0.000000 1 Si pz + 42 0.392563 0.000000 1 Si dzz 43 0.390922 0.000000 2 F s + 29 -0.301650 0.000000 1 Si s 47 -0.207640 0.000000 2 F pz Vector 16 Occ=0.000000D+00 E= 5.027488D-01 - MO Center= -4.3D-07, -2.2D-09, -1.2D-01, r^2= 5.6D-01 + MO Center= -3.7D-06, -3.7D-08, -5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 -0.208493 0.481333 1 Si pz 5 -0.177227 0.409150 1 Si pz - 14 0.156037 -0.360230 1 Si dzz 15 0.155385 -0.358725 2 F s - 1 -0.119900 0.276805 1 Si s 19 -0.082533 0.190538 2 F pz + 8 0.442836 -0.281128 1 Si pz 5 0.376427 -0.238968 1 Si pz + 14 -0.331420 0.210397 1 Si dzz 15 -0.330034 0.209517 2 F s + 1 0.254667 -0.161671 1 Si s 19 0.175299 -0.111286 2 F pz Vector 17 Occ=0.000000D+00 E= 7.643186D-01 - MO Center= 3.6D-06, -4.6D-09, -3.1D-01, r^2= 2.1D+00 + MO Center= 3.0D-06, -9.5D-11, -4.4D-05, r^2= 2.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 1.799529 0.000000 1 Si px 7 0.000000 -1.799529 1 Si py - 3 -1.667452 0.000000 1 Si px 4 0.000000 1.667452 1 Si py + 35 1.577165 0.866511 1 Si py 34 0.866511 -1.577165 1 Si px + 32 -1.461408 -0.802913 1 Si py 31 -0.802913 1.461408 1 Si px Vector 18 Occ=0.000000D+00 E= 7.643186D-01 - MO Center= -3.6D-06, 4.1D-13, -7.0D-05, r^2= 3.8D-04 + MO Center= -3.0D-06, -1.2D-09, -3.1D-01, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 1.152851 -1.381753 1 Si px 35 1.381753 1.152851 1 Si py - 31 -1.068237 1.280338 1 Si px 32 -1.280338 -1.068237 1 Si py + 7 0.000000 1.799525 1 Si py 6 -1.799525 0.000000 1 Si px + 4 0.000000 -1.667448 1 Si py 3 1.667448 0.000000 1 Si px Vector 19 Occ=0.000000D+00 E= 7.654569D-01 - MO Center= 5.1D-08, 4.0D-08, -3.1D-01, r^2= 2.1D+00 + MO Center= -2.0D-07, 2.4D-10, -1.2D-04, r^2= 8.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 -0.023377 -1.799178 1 Si py 6 -1.799178 0.023377 1 Si px - 4 0.021684 1.668862 1 Si py 3 1.668862 -0.021684 1 Si px + 35 1.179507 1.358408 1 Si py 34 -1.358408 1.179507 1 Si px + 32 -1.094075 -1.260017 1 Si py 31 1.260017 -1.094075 1 Si px Vector 20 Occ=0.000000D+00 E= 7.654569D-01 - MO Center= 6.5D-08, -2.2D-08, -1.3D-05, r^2= 9.3D-05 + MO Center= 2.0D-07, 1.5D-08, -3.1D-01, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -1.759602 -0.376017 1 Si py 34 0.376017 -1.759602 1 Si px - 32 1.632153 0.348781 1 Si py 31 -0.348781 1.632153 1 Si px + 7 1.233370 -1.309697 1 Si py 6 -1.309697 -1.233370 1 Si px + 4 -1.144036 1.214835 1 Si py 3 1.214835 1.144036 1 Si px - Vector 21 Occ=0.000000D+00 E= 8.154340D-01 - MO Center= 4.3D-11, 1.3D-09, -6.5D-03, r^2= 2.2D-02 + Vector 21 Occ=0.000000D+00 E= 8.154339D-01 + MO Center= 7.6D-10, -7.1D-10, -4.7D-03, r^2= 1.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 38 -0.018059 -1.211402 1 Si dxy 37 0.605703 -0.009030 1 Si dxx - 40 -0.605703 0.009030 1 Si dyy 10 -0.065541 -0.163844 1 Si dxy + 38 0.355680 -1.161838 1 Si dxy 37 0.580921 0.177841 1 Si dxx + 40 -0.580921 -0.177841 1 Si dyy 10 0.033914 0.146405 1 Si dxy --------------------------------------------- @@ -868,7 +864,7 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Si 4 2.29 0.97 -0.02 1.32 -0.05 0.06 + 1 Si 4 2.29 0.97 -0.02 1.33 -0.05 0.06 2 F 7 3.71 0.98 0.00 2.74 0.00 0.00 -------------------------------------------- @@ -877,7 +873,7 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Si 4 -0.44 -0.97 0.02 0.40 0.15 -0.05 + 1 Si 4 -0.43 -0.97 0.02 0.41 0.15 -0.05 2 F 7 -3.57 -0.98 0.00 -2.59 -0.01 0.00 alpha - beta orbital overlaps @@ -885,7 +881,7 @@ task sodft energy alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 19 17 18 19 17 18 19 19 17 + beta 1 19 17 18 19 17 18 19 19 18 overlap 1.015 0.171 0.213 0.213 0.383 0.044 0.044 0.214 0.033 0.000 @@ -895,13 +891,13 @@ task sodft energy alpha 21 22 23 24 25 26 27 28 - beta 18 15 15 17 17 15 18 19 + beta 18 15 15 18 17 15 18 19 overlap 0.002 0.002 0.005 0.000 0.022 0.005 0.022 0.020 -------------------------- Expectation value of S2: -------------------------- - = 5.7478 (Exact = 0.7500) + = 5.7500 (Exact = 0.7500) Multipole analysis of the density @@ -909,24 +905,30 @@ task sodft energy L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 5.004531 -0.990939 -5.004531 11.000000 + 0 0 0 0 5.000015 -0.999970 -5.000015 11.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000001 0.000000 0.000001 0.000000 - 1 0 0 1 4.480003 1.145260 -4.815728 8.150470 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 4.485221 1.155698 -4.820946 8.150470 - 2 2 0 0 -7.916197 -3.475640 -4.440557 0.000000 + 2 2 0 0 -7.932035 -3.507316 -4.424719 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 -7.916197 -3.475640 -4.440557 0.000000 - 2 0 1 1 -0.000001 0.000000 -0.000001 0.000000 - 2 0 0 2 6.272692 -3.619512 -19.417256 29.309460 + 2 0 2 0 -7.932035 -3.507316 -4.424719 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 6.256198 -3.652499 -19.400763 29.309460 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 5.8s wall: 7.6s + + + NWChem Input Module + ------------------- - Task times cpu: 15.5s wall: 15.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -937,11 +939,12 @@ task sodft energy ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1261 1261 2.42e+04 1.14e+04 1.68e+04 0 0 1247 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 4.55e+07 3.82e+07 2.04e+07 0.00e+00 0.00e+00 9.98e+03 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1925504 bytes +calls: 1246 1246 9923 5963 4015 0 0 0 +number of processes/call 1.59e+00 1.66e+00 1.07e+00 0.00e+00 0.00e+00 +bytes total: 1.81e+07 1.27e+07 4.99e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 9.80e+06 6.28e+06 2.55e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 481376 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -950,18 +953,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 45 51 + maximum number of blocks 45 50 current total bytes 0 0 - maximum total bytes 13843928 22511672 - maximum total K-bytes 13844 22512 - maximum total M-bytes 14 23 - - - NWChem Input Module - ------------------- - - - + maximum total bytes 4143896 22511672 + maximum total K-bytes 4144 22512 + maximum total M-bytes 5 23 CITATION @@ -979,18 +975,19 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino, + S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang - Total times cpu: 15.5s wall: 15.6s + Total times cpu: 5.8s wall: 8.8s diff --git a/contrib/distro-tools/build_nwchem b/contrib/distro-tools/build_nwchem index b53db82bf4..1ec6aa3e03 100755 --- a/contrib/distro-tools/build_nwchem +++ b/contrib/distro-tools/build_nwchem @@ -1508,6 +1508,38 @@ if [ ${#SCALAPACK_SIZE} -eq 0 ] ; then export SCALAPACK_SIZE fi # +# Check whether this machine supports GPUs +# +if [ ${#TCE_CUDA} -ne 0 ] ; then + if [ ${#CUDA} -eq 0 ] ; then + CUDA=`which nvcc` + if [ ${#CUDA} -ne 0 ] ; then + export CUDA + else + unset CUDA + fi + fi + if [ ${#CUDA} -ne 0 ] ; then + CUDA_PATH="`dirname ${CUDA}`" + CUDA_PATH="`dirname ${CUDA_PATH}`" + if [ ${#CUDA_INCLUDE} -eq 0 ] ; then + export CUDA_INCLUDE="-I${CUDA_PATH}/include" + fi + if [ ${#CUDA_LIBS} -eq 0 ] ; then + if [ ${NWCHEM_PTR_SIZE} -eq 4 ] ; then + export CUDA_LIBS="-L${CUDA_PATH}/lib -lcudart" + elif [ ${NWCHEM_PTR_SIZE} -eq 8 ] ; then + export CUDA_LIBS="-L${CUDA_PATH}/lib64 -lcudart" + else + echo "NWCHEM_PTR_SIZE unknown; cannot set CUDA_LIBS; aborting..." + exit 100 + fi + fi + unset CUDA_PATH + fi + # There is also a variable CUDA_FLAGS but I have no idea what that should be. +fi +# # Work out whether BLAS, LAPACK and SCALAPACK are compatible and based on that # what we are actually going to use. # @@ -1637,6 +1669,18 @@ fi if [ ${#SCALAPACK_LIB} -ne 0 ] ; then echo "SCALAPACK_LIB =" ${SCALAPACK_LIB} " integer-size = " ${SCALAPACK_SIZE} fi +if [ ${#CUDA} -ne 0 ] ; then + echo "CUDA =" ${CUDA} +fi +if [ ${#CUDA_INCLUDE} -ne 0 ] ; then + echo "CUDA_INCLUDE =" ${CUDA_INCLUDE} +fi +if [ ${#CUDA_LIBS} -ne 0 ] ; then + echo "CUDA_LIBS =" ${CUDA_LIBS} +fi +if [ ${#MRCC_METHODS} -ne 0 ] ; then + echo "MRCC_METHODS =" ${MRCC_METHODS} +fi # # Stop if we find essential information missing. # I.e. no Fortran, C, or C++ compilers or settings to use obsolete versions @@ -1669,6 +1713,16 @@ if [ "`basename ${MPI_CXX}`" != "${MPI_CXX}" ] ; then echo "ERROR: Invalid C++ compiler: aborting..." > /dev/stderr exit 1 fi +if [ ${#MRCC_METHODS} -ne 0 ] ; then + if [[ ( ${NWCHEM_MODULES} != "all" ) && + ( ${NWCHEM_MODULES} != "pnnl" ) && + ( ${NWCHEM_MODULES} != "alldev" ) && + ( ${NWCHEM_MODULES} != "pnnldev" ) ]] ; then + echo "ERROR: The MRCC methods cannot be used with the NWCHEM_MODULES selection: ${NWCHEM_MODULES}" > /dev/stderr + echo "ERROR: Conflicting MRCC and NWCHEM_MODULES selection: aborting..." > /dev/stderr + exit 1 + fi +fi if [ ${#OLD_GA} -ne 0 ] ; then cd contrib/mapointer_test @@ -1889,7 +1943,7 @@ if [ "x${option}" != "xrealclean" ]; then fi fi echo "=== compile nwchem ===" -make -j1 DIAG=PAR FC=$MPI_F90 CC=$MPI_CC CXX=$MPI_CXX LDOPTIONS="$LDOPTIONS" $option +make DIAG=PAR FC=$MPI_F90 CC=$MPI_CC CXX=$MPI_CXX LDOPTIONS="$LDOPTIONS" $option cd $NWCHEM_TOP/contrib/mov2asc make DIAG=PAR FC=$MPI_F90 CC=$MPI_CC CXX=$MPI_CXX LDOPTIONS="$LDOPTIONS" $option echo "=== all done ===" diff --git a/contrib/validate/validate b/contrib/validate/validate index 3a25e8ac44..fdb44c6f3b 100755 --- a/contrib/validate/validate +++ b/contrib/validate/validate @@ -28,20 +28,42 @@ testlist=`$path/get_tests.bash $1` for tcase in $testlist; do if [ -f testoutputs/${tcase}.out.nwparse ] ; then # This is a regular test case that completed. + echo -n "Test:" ${tcase} diff testoutputs/${tcase}.ok.out.nwparse testoutputs/${tcase}.out.nwparse > /dev/null stat=$? if [ ${stat} -ne 0 ] ; then + echo " ... failed ... diffing ..." tkdiff testoutputs/${tcase}.ok.out.nwparse testoutputs/${tcase}.out.nwparse + else + echo " ... OK" fi elif [ -f testoutputs/${tcase}.ok.tst ] ; then # This is a molecular dynamics simulation. - diff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.top > /dev/null - stat=$? - if [ ${stat} -ne 0 ] ; then - tkdiff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.top + if [ -f testoutputs/${tcase}.top ] ; then + echo -n "Test:" ${tcase} + diff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.top > /dev/null + stat=$? + if [ ${stat} -ne 0 ] ; then + echo " ... failed ... diffing ..." + tkdiff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.top + else + echo " ... OK" + fi + else + echo -n "Test:" ${tcase} + diff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.tst > /dev/null + stat=$? + if [ ${stat} -ne 0 ] ; then + echo " ... failed ... diffing ..." + tkdiff testoutputs/${tcase}.ok.tst testoutputs/${tcase}.tst + else + echo " ... OK" + fi fi else # This is a regular test case that crashed. + echo "Test:" ${tcase} " ... failed ... diffing ..." tkdiff testoutputs/${tcase}.ok.out testoutputs/${tcase}.out fi done +echo "... All Done ..." diff --git a/src/config/makefile.h b/src/config/makefile.h index e9fda9f92a..66f557ad5c 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -1864,14 +1864,14 @@ endif FDEBUG= -O2 -g FOPTIMIZE = -O3 -prefetch -unroll FOPTIMIZE += -tpp7 -ip - ifeq ($(_IFCV11),Y) - FOPTIMIZE += -xHost -no-prec-div - else ifeq ($(_GOTSSE3),Y) FOPTIMIZE += -xP -no-prec-div else FOPTIMIZE += -xW endif + ifeq ($(_IFCV11),Y) + FOPTIMIZE += -xHost -no-prec-div + else endif endif # diff --git a/src/nwdft/rt_tddft/input/rt_tddft_input_put_defaults.F b/src/nwdft/rt_tddft/input/rt_tddft_input_put_defaults.F index 4a57125cb4..e01e5ef4c9 100644 --- a/src/nwdft/rt_tddft/input/rt_tddft_input_put_defaults.F +++ b/src/nwdft/rt_tddft/input/rt_tddft_input_put_defaults.F @@ -33,7 +33,6 @@ C integer, parameter :: nsnapshots = 0 integer, parameter :: checklvl = 1 ! default to base checks only logical, parameter :: prof = .false. - logical, parameter :: matrix_checks = .false. logical, parameter :: noprop = .false. logical, parameter :: static = .false. logical, parameter :: dplot_do = .false. ! do postproc @@ -172,10 +171,6 @@ C if (.not.rtdb_put(rtdb,'rt_tddft:prof',mt_log,1,prof)) $ call errquit(pname//'Write failed to rtdb',0,RTDB_ERR) - if (.not.rtdb_put(rtdb,'rt_tddft:matrix_checks', - $ mt_log,1,matrix_checks)) - $ call errquit(pname//'Write failed to rtdb',0,RTDB_ERR) - if (.not.rtdb_put(rtdb,'rt_tddft:noprop',mt_log,1,noprop)) $ call errquit(pname//'Write failed to rtdb',0,RTDB_ERR) diff --git a/src/nwxc/nwxc_block.F b/src/nwxc/nwxc_block.F index 75a5d99716..ac91a3b337 100644 --- a/src/nwxc/nwxc_block.F +++ b/src/nwxc/nwxc_block.F @@ -32,7 +32,7 @@ C> data nwxc_cam_alpha / 0.0d0 / data nwxc_cam_beta / 0.0d0 / data nwxc_cam_gamma / 0.0d0 / - data nwxc_rho_tol / 1.0d-7 / + data nwxc_rho_tol / 1.0d-18 / data nwxc_disp_id / NWXC_DISP_NONE / data nwxc_disp_s6 / 0.0d0 / data nwxc_disp_s8 / 0.0d0 / @@ -67,7 +67,7 @@ C> nwxc_cam_alpha = 0.0d0 nwxc_cam_beta = 0.0d0 nwxc_cam_gamma = 0.0d0 - nwxc_rho_tol = 1.0d-7 + nwxc_rho_tol = 1.0d-18 nwxc_disp_id = NWXC_DISP_NONE nwxc_disp_s6 = 0.0d0 nwxc_disp_s8 = 0.0d0 diff --git a/src/property/hnd_efgmap.F b/src/property/hnd_efgmap.F index 11731696e9..845e5f3da2 100644 --- a/src/property/hnd_efgmap.F +++ b/src/property/hnd_efgmap.F @@ -39,6 +39,9 @@ c bq variables (MV) integer i_cbq integer i_qbq double precision elpotbq +c + logical docosmo + integer ncosbq c c Initialize integrals c @@ -90,13 +93,31 @@ c ----------------------------- i_cbq = geom_extbq_coord() i_qbq = geom_extbq_charge() end if - +c + docosmo = .false. + ncosbq = 0 + if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) + & docosmo = .true. c c ----- collect and output results of all points ----- c +cc if (ga_nodeid().gt.0) goto 300 c - if (ga_nodeid().gt.0) goto 300 - + if (docosmo) then + if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) + & call errquit('hnd_efgmap: rtdb get failed for nefc ',911, + & RTDB_ERR) + if (.not.ma_push_get(mt_dbl,nefc*3,'efcc',l_efcc,k_efcc)) + & call errquit('hnd_efgmap: malloc k_efcc fail',911,ma_err) + if (.not.ma_push_get(mt_dbl,nefc,'efcz',l_efcz,k_efcz)) + & call errquit('hnd_efgmap: malloc k_efcz fail',911,ma_err) + if (.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc, + & dbl_mb(k_efcc))) call + & errquit('hnd_efgmap: rtdb get failed efcc',912,rtdb_err) + if (.not.rtdb_get(rtdb,'cosmo:efcz',mt_dbl,nefc, + & dbl_mb(k_efcz))) call + & errquit('hnd_efgmap: rtdb get failed efcz',913,rtdb_err) + end if ! docosmo c do 230 iat=1,nat xp = dbl_mb(k_xyzpt +3*(iat-1)) @@ -130,28 +151,15 @@ c c ----- form -efc- contribution ----- c from cosmo point charges !!!! c - if (cosmo_last) then - if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) - & call errquit('hnd_efgmap: rtdb get failed for nefc ',911, - & RTDB_ERR) - if (.not.ma_push_get(mt_dbl,nefc*3,'efcc',l_efcc,k_efcc)) - & call errquit('hnd_efgmap: malloc k_efcc fail',911,ma_err) - if (.not.ma_push_get(mt_dbl,nefc,'efcz',l_efcz,k_efcz)) - & call errquit('hnd_efgmap: malloc k_efcz fail',911,ma_err) - if (.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc, - & dbl_mb(k_efcc))) call - & errquit('hnd_efgmap: rtdb get failed efcc',912,rtdb_err) - if (.not.rtdb_get(rtdb,'cosmo:efcz',mt_dbl,nefc, - & dbl_mb(k_efcz))) call - & errquit('hnd_efgmap: rtdb get failed efcz',913,rtdb_err) + if (docosmo) then do i = 1,nefc - xn = dbl_mb(k_efcc+3*(i-1) ) - xp - yn = dbl_mb(k_efcc+3*(i-1)+1) - yp - zn = dbl_mb(k_efcc+3*(i-1)+2) - zp - rr = sqrt(xn*xn + yn*yn + zn*zn) - if (rr.lt.1.0d-3) then - write(luout,9993) xp,yp,zp,i - else + xn = dbl_mb(k_efcc+3*(i-1) ) - xp + yn = dbl_mb(k_efcc+3*(i-1)+1) - yp + zn = dbl_mb(k_efcc+3*(i-1)+2) - zp + rr = sqrt(xn*xn + yn*yn + zn*zn) + if (rr.lt.1.0d-3) then + if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i + else rr5=rr*rr*rr*rr*rr efgxx = efgxx - dbl_mb(k_efcz+i-1)*xn*xn/rr5 efgyy = efgyy - dbl_mb(k_efcz+i-1)*yn*yn/rr5 @@ -159,12 +167,9 @@ c efgxy = efgxy - dbl_mb(k_efcz+i-1)*xn*yn/rr5 efgxz = efgxz - dbl_mb(k_efcz+i-1)*xn*zn/rr5 efgyz = efgyz - dbl_mb(k_efcz+i-1)*yn*zn/rr5 - endif + endif enddo - 220 continue - if (.not.ma_chop_stack(l_efcc)) call - & errquit('hnd_efgmap: chop stack l_efcc',913,ma_err) - endif + end if ! docosmo c c adding external bq contributions(MV) c ---------------------------------- @@ -229,9 +234,11 @@ c & errquit('hnd_efgmap: geom_tag_to_element failed',0,GEOM_ERR) c c ----- print tensor components ----- c - write(luout,9998) iat,symbol,xp,yp,zp - write(luout,9997) - write(luout,9995) (dbl_mb(k_efgs+6*(iat-1)+i),i=0,5) + if (ga_nodeid().eq.0) then + write(luout,9998) iat,symbol,xp,yp,zp + write(luout,9997) + write(luout,9995) (dbl_mb(k_efgs+6*(iat-1)+i),i=0,5) + end if c c ----- diagonalize to get principal components and vectors ----- c @@ -242,12 +249,19 @@ c call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) call ecce_print1('EFG asymmetry',MT_DBL,eta,1) c - write(luout,9992) - write(luout,9991) eig(1),eig(2),eig(3),eta - write(luout,9988) ((vec(i,j),j=1,3),i=1,3) - write(luout,*) ' ' + if (ga_nodeid().eq.0) then + write(luout,9992) + write(luout,9991) eig(1),eig(2),eig(3),eta + write(luout,9988) ((vec(i,j),j=1,3),i=1,3) + write(luout,*) ' ' + end if c 230 continue ! Assemblin and printing next atom +c + if (docosmo) then + if (.not.ma_chop_stack(l_efcc)) + & call errquit('hnd_efgmap: chop stack l_efcc',913,ma_err) + end if ! docosmo c call ecce_print_module_exit('EFG','ok') call util_flush(luout) diff --git a/src/property/hnd_efgmap_z4.F b/src/property/hnd_efgmap_z4.F index 575cac809f..0920544247 100644 --- a/src/property/hnd_efgmap_z4.F +++ b/src/property/hnd_efgmap_z4.F @@ -50,6 +50,10 @@ c bq variables (MV) integer bq_ncent,i_cbq,i_qbq integer nat_slc,typeprop double precision elpotbq +c + logical docosmo + integer ncosbq +c integer nder,l_rhoS,k_rhoS integer ii,jj,count_efgtyp integer g_densz4(3) @@ -292,13 +296,32 @@ c ----------------------------- i_cbq = geom_extbq_coord() i_qbq = geom_extbq_charge() end if - +c + docosmo = .false. + ncosbq = 0 + if (rtdb_get(rtdb,'cosmo:nefc',mt_int,1,ncosbq).and.(ncosbq.gt.0)) + & docosmo = .true. +c c ----- collect and output results of all points ----- - status = rtdb_parallel(.false.) ! FA-04-23-10 - if (ga_nodeid().gt.0) goto 300 - +c + if (docosmo) then + if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) + & call errquit('hnd_efgmap: rtdb get failed for nefc ',911, + & RTDB_ERR) + if (.not.ma_push_get(mt_dbl,nefc*3,'efcc',l_efcc,k_efcc)) + & call errquit('hnd_efgmap: malloc k_efcc fail',911,ma_err) + if (.not.ma_push_get(mt_dbl,nefc,'efcz',l_efcz,k_efcz)) + & call errquit('hnd_efgmap: malloc k_efcz fail',911,ma_err) + if (.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc, + & dbl_mb(k_efcc))) call + & errquit('hnd_efgmap: rtdb get failed efcc',912,rtdb_err) + if (.not.rtdb_get(rtdb,'cosmo:efcz',mt_dbl,nefc, + & dbl_mb(k_efcz))) call + & errquit('hnd_efgmap: rtdb get failed efcz',913,rtdb_err) + end if ! docosmo +c acc_vec=0 ! reset tvec accumulator <-- For NLMO analysis - +c do 230 iat=1,nat_slc iat1=int_mb(k_AtNr+iat-1) xp = dbl_mb(k_xyzpt +3*(iat1-1)) @@ -331,41 +354,25 @@ c c ----- form -efc- contribution ----- c from cosmo point charges !!!! - if (cosmo_last) then - if (.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1,nefc)) - & call errquit('hnd_efgmap: rtdb get failed for nefc ',911, - & RTDB_ERR) - if (.not.ma_push_get(mt_dbl,nefc*3,'efcc',l_efcc,k_efcc)) - & call errquit('hnd_efgmap: malloc k_efcc fail',911,ma_err) - if (.not.ma_push_get(mt_dbl,nefc,'efcz',l_efcz,k_efcz)) - & call errquit('hnd_efgmap: malloc k_efcz fail',911,ma_err) - if (.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc, - & dbl_mb(k_efcc))) call - & errquit('hnd_efgmap: rtdb get failed efcc',912,rtdb_err) - if (.not.rtdb_get(rtdb,'cosmo:efcz',mt_dbl,nefc, - & dbl_mb(k_efcz))) call - & errquit('hnd_efgmap: rtdb get failed efcz',913,rtdb_err) + if (docosmo) then do i = 1,nefc xn = dbl_mb(k_efcc+3*(i-1) ) - xp yn = dbl_mb(k_efcc+3*(i-1)+1) - yp zn = dbl_mb(k_efcc+3*(i-1)+2) - zp rr = sqrt(xn*xn + yn*yn + zn*zn) if (rr.lt.1.0d-3) then - write(luout,9993) xp,yp,zp,i + if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i else - rr5=rr*rr*rr*rr*rr - efgxx = efgxx - dbl_mb(k_efcz+i-1)*xn*xn/rr5 - efgyy = efgyy - dbl_mb(k_efcz+i-1)*yn*yn/rr5 - efgzz = efgzz - dbl_mb(k_efcz+i-1)*zn*zn/rr5 - efgxy = efgxy - dbl_mb(k_efcz+i-1)*xn*yn/rr5 - efgxz = efgxz - dbl_mb(k_efcz+i-1)*xn*zn/rr5 - efgyz = efgyz - dbl_mb(k_efcz+i-1)*yn*zn/rr5 - endif + rr5=rr*rr*rr*rr*rr + efgxx = efgxx - dbl_mb(k_efcz+i-1)*xn*xn/rr5 + efgyy = efgyy - dbl_mb(k_efcz+i-1)*yn*yn/rr5 + efgzz = efgzz - dbl_mb(k_efcz+i-1)*zn*zn/rr5 + efgxy = efgxy - dbl_mb(k_efcz+i-1)*xn*yn/rr5 + efgxz = efgxz - dbl_mb(k_efcz+i-1)*xn*zn/rr5 + efgyz = efgyz - dbl_mb(k_efcz+i-1)*yn*zn/rr5 + endif enddo - 220 continue - if (.not.ma_chop_stack(l_efcc)) call - & errquit('hnd_efgmap: chop stack l_efcc',913,ma_err) - endif + end if ! docosmo c c adding external bq contributions(MV) c ---------------------------------- @@ -376,7 +383,7 @@ c ---------------------------------- zn = dbl_mb(i_cbq+3*(i-1)+2) - zp rr = sqrt(xn*xn + yn*yn + zn*zn) if (rr.lt.1.0d-3) then - write(luout,9993) xp,yp,zp,i + if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i else rr5=rr*rr*rr*rr*rr efgxx = efgxx - dbl_mb(i_qbq+i-1)*xn*xn/rr5 @@ -446,9 +453,11 @@ c & errquit('hnd_efgmap: geom_tag_to_element failed',0,GEOM_ERR) call ecce_print2('EFG tensor',MT_DBL,vec,3,3,3) c c ----- print tensor components ----- - write(luout,9998) iat1,symbol,xp,yp,zp - write(luout,9997) - write(luout,9995) (dbl_mb(k_efgs+6*(iat-1)+i),i=0,5) + if (ga_nodeid().eq.0) then + write(luout,9998) iat1,symbol,xp,yp,zp + write(luout,9997) + write(luout,9995) (dbl_mb(k_efgs+6*(iat-1)+i),i=0,5) + end if c c ----- diagonalize to get principal components and vectors ----- @@ -467,13 +476,20 @@ c ------- copy eigenvectors, vec for NLMO analysis----- END call ecce_print1('EFG eigenvalues',MT_DBL,eig,3) call ecce_print2('EFG eigenvectors',MT_DBL,vec,3,3,3) call ecce_print1('EFG asymmetry',MT_DBL,eta,1) - write(luout,9992) - write(luout,9991) eig(1),eig(2),eig(3),eta - write(luout,9988) ((vec(i,j),j=1,3),i=1,3) - write(luout,*) ' ' - + if (ga_nodeid().eq.0) then + write(luout,9992) + write(luout,9991) eig(1),eig(2),eig(3),eta + write(luout,9988) ((vec(i,j),j=1,3),i=1,3) + write(luout,*) ' ' + end if +c 230 continue ! Assembling and printing next atom - +c + if (docosmo) then + if (.not.ma_chop_stack(l_efcc)) call + & errquit('hnd_efgmap: chop stack l_efcc',913,ma_err) + endif +c call ecce_print_module_exit('EFG','ok') call util_flush(luout) c @@ -546,8 +562,8 @@ c Terminate integrals call schwarz_tidy() call int_terminate() return - 9999 format(/,10x,23(1h-),/,10x,'Electric field gradient', - 1 /,10x,23(1h-),/) + 9999 format(/,10x,26(1h-),/,10x,'Z4-Electric field gradient', + 1 /,10x,26(1h-),/) 9998 format(/,1x,60(1h-),/,3x,'Atom',6x,'X',9x,'Y',9x,'Z',/,1x,60(1h-), 1 /,i5,1x,a2,3f10.5,/,1x,60(1h-),/) 9997 format(1x,'Electric field gradient in molecular frame (a.u.)',/, diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile index c05e9f61ee..2e86dddbcd 100644 --- a/src/tools/GNUmakefile +++ b/src/tools/GNUmakefile @@ -500,7 +500,6 @@ else ifdef EXP_GA GA_DIR = ga-exp1 else -# GA_DIR = ga-5-1-1 GA_DIR = ga-5-2 endif endif diff --git a/src/tools/get-tools b/src/tools/get-tools index 007facdf52..89d6631f1c 100755 --- a/src/tools/get-tools +++ b/src/tools/get-tools @@ -29,7 +29,6 @@ CONFIG=$NWCHEM_TOP/src/config/makefile.h GA_DEV_SVN=https://svn.pnl.gov/svn/hpctools/trunk/ga GA_DEV=ga-dev GA_STABLE_SVN=https://svn.pnl.gov/svn/hpctools/branches/ga-5-2 # Comment this line out for NWChem releases -#GA_STABLE_SVN=https://svn.pnl.gov/svn/hpctools/tags/ga-5-1-1 # For GA release 5.1.1 GA_STABLE=ga-5-2 GA_OLD_SVN=https://svn.pnl.gov/svn/hpctools/tags/ga-4-3 # For GA release 4.3 GA_OLD_SVN=https://svn.pnl.gov/svn/hpctools/branches/ga-4-3 # Comment this line out for NWChem releases diff --git a/src/util/ga_lkain_2cpl3_ext.F b/src/util/ga_lkain_2cpl3_ext.F index df82a3451a..ea064706c7 100644 --- a/src/util/ga_lkain_2cpl3_ext.F +++ b/src/util/ga_lkain_2cpl3_ext.F @@ -2664,10 +2664,14 @@ c start interation loop c --------------------- c c 000000000000000 getting cphf filename to store 00000000 START - if (.not. rtdb_get(rtdb,'cphf3-aores:guess1', - & mt_int, 1,index4cphf)) call - $ errquit('ga_lkain_2cpl3_redmem: failed to read index4cphf ', - & 0, RTDB_ERR) +c if (.not. rtdb_get(rtdb,'cphf3-aores:guess1', +c & mt_int, 1,index4cphf)) call +c $ errquit('ga_lkain_2cpl3_redmem: failed to read index4cphf ', +c & 0, RTDB_ERR) + + if (.not. rtdb_get(rtdb,'cphf3-aores:guess1', + & mt_int,1,index4cphf)) index4cphf = 0 + ramanspc=.false. status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) if (ramanspc) then @@ -3427,10 +3431,14 @@ c start interation loop c --------------------- c c 000000000000000 getting cphf filename to store 00000000 START - if (.not. rtdb_get(rtdb,'cphf3-aores:guess1', - & mt_int, 1,index4cphf)) call - $ errquit('ga_lkain_2cpl3_redmem: failed to read index4cphf ', - & 0, RTDB_ERR) +c if (.not. rtdb_get(rtdb,'cphf3-aores:guess1', +c & mt_int, 1,index4cphf)) call +c $ errquit('ga_lkain_2cpl3_redmem: failed to read index4cphf ', +c & 0, RTDB_ERR) + + if (.not. rtdb_get(rtdb,'cphf3-aores:guess1', + & mt_int,1,index4cphf)) index4cphf = 0 +c ramanspc=.false. status=rtdb_get(rtdb,'raman:aores0',mt_log,1,ramanspc) if (ramanspc) then diff --git a/src/vib/vib_wrtfreq.F b/src/vib/vib_wrtfreq.F index a0a369fedf..e7899fb04a 100644 --- a/src/vib/vib_wrtfreq.F +++ b/src/vib/vib_wrtfreq.F @@ -178,7 +178,11 @@ C00099 WRITE(6,*)EIGVAL(I),FREQ ! in case of error with format WRITE (6,10023) temp WRITE (6,10022) scalefreq - if (linear) write(6,10027) + if (linear) then + write(6,10027) + if (.not.rtdb_put(rtdb,'vib:linear',mt_log,1,.true.)) + & call errquit('vib: failed to set linear',555, RTDB_ERR) + endif WRITE (6,10024) ezero*AUKCAL, ezero WRITE (6,10025) ethermal*AUKCAL,ethermal WRITE (6,10026) hthermal*AUKCAL,hthermal