From e945ff5a2ee63852a27992b454e3dbc2ff975404 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Thu, 14 Sep 2017 16:58:03 +0000 Subject: [PATCH] Ask Niri --- QA/tests/hi_zora_so/hi_zora_so.out | 1166 ++++-- QA/tests/o2_zora_so/o2_zora_so.out | 6285 +++++++++++++++++++--------- 2 files changed, 4989 insertions(+), 2462 deletions(-) diff --git a/QA/tests/hi_zora_so/hi_zora_so.out b/QA/tests/hi_zora_so/hi_zora_so.out index b5892168ef..bd69434fa9 100644 --- a/QA/tests/hi_zora_so/hi_zora_so.out +++ b/QA/tests/hi_zora_so/hi_zora_so.out @@ -1,5 +1,5 @@ - argument 1 = hi_zora_so.nw - + argument 1 = /home/edo/park/nwchem-6.8/QA/tests/hi_zora_so/hi_zora_so.nw + ============================== echo of input deck ============================== @@ -36,26 +36,26 @@ task sodft - - - Northwest Computational Chemistry Package (NWChem) 6.3 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2017 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 -------------- @@ -71,20 +71,20 @@ task sodft Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Wed Apr 23 12:20:06 2014 + hostname = lagrange + program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem + date = Wed Sep 13 19:46:46 2017 - compiled = Wed_Apr_23_12:18:42_2014 - source = /home/niri/nwchem/nwchem-tddft-grad-merge - nwchem branch = Development - nwchem revision = 25498 - ga revision = 10472 - input = hi_zora_so.nw + compiled = Wed_Sep_13_17:54:28_2017 + source = /home/edo/park/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29434 + ga revision = N/A + input = /home/edo/park/nwchem-6.8/QA/tests/hi_zora_so/hi_zora_so.nw prefix = hi_zora_so. data base = ./hi_zora_so.db status = startup - nproc = 4 + nproc = 3 time left = -1s @@ -102,41 +102,41 @@ task sodft Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ORDER OF PRIMARY AXIS IS BEING SET TO 4 C4V symmetry detected - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 H 1.0000 0.00000000 0.00000000 -1.60505974 2 I 53.0000 0.00000000 0.00000000 0.03028415 - + Atomic Mass ----------- - + H 1.007825 I 126.900400 - + Effective nuclear repulsion energy (a.u.) 17.1501507227 @@ -145,27 +145,27 @@ task sodft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C4v Group number 18 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + XYZ format geometry ------------------- 2 geometry H 0.00000000 0.00000000 -1.60505974 I 0.00000000 0.00000000 0.03028415 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -178,9 +178,6 @@ task sodft - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (spherical) @@ -190,24 +187,24 @@ task sodft * DZVP (DFT Orbital) on all atoms - + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 5.09991780E+01 0.009661 + 1 S 5.09991780E+01 0.009660 1 S 7.48321810E+00 0.073729 1 S 1.77746760E+00 0.295858 1 S 5.19329500E-01 0.715905 - + 2 S 1.54110000E-01 1.000000 - + I (Iodine) ---------- Exponent Coefficients @@ -218,55 +215,55 @@ task sodft 1 S 2.63840810E+03 -0.216294 1 S 8.58774400E+02 -0.462395 1 S 2.96302520E+02 -0.384842 - + 2 S 5.61837220E+02 0.114228 2 S 6.90401460E+01 -0.632291 2 S 2.99806350E+01 -0.442018 - + 3 S 5.48696840E+01 -0.270799 3 S 9.99545850E+00 0.842647 3 S 4.58886780E+00 0.309166 - + 4 S 9.12082560E+00 -0.341022 4 S 2.11967870E+00 0.810065 4 S 9.70892500E-01 0.396754 - + 5 S 1.58799650E+00 0.262971 5 S 2.95335600E-01 -0.751041 - + 6 S 1.16401600E-01 1.000000 - + 7 P 4.08945540E+03 -0.007237 7 P 9.67033590E+02 -0.055839 7 P 3.09442130E+02 -0.234024 7 P 1.12458860E+02 -0.504702 7 P 4.31185900E+01 -0.365963 - + 8 P 1.64646200E+02 -0.025233 8 P 2.07365830E+01 0.494419 8 P 8.15583040E+00 0.574146 - - 9 P 3.71048720E+00 0.429996 + + 9 P 3.71048720E+00 0.429995 9 P 1.62499900E+00 0.526237 9 P 7.14621600E-01 0.123406 - + 10 P 4.62819300E-01 0.353725 10 P 1.86431200E-01 0.535583 - + 11 P 7.14835000E-02 1.000000 - + 12 D 4.17503240E+02 -0.012725 12 D 1.23614830E+02 -0.091521 12 D 4.57790390E+01 -0.307099 12 D 1.83916630E+01 -0.499640 12 D 7.42179320E+00 -0.308307 - - 13 D 6.27385860E+00 -0.259301 - 13 D 2.35941460E+00 -0.565077 + + 13 D 6.27385860E+00 -0.259300 + 13 D 2.35941460E+00 -0.565076 13 D 8.37796600E-01 -0.352369 - + 14 D 2.44000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -277,8 +274,6 @@ task sodft I DZVP (DFT Orbital) 14 36 6s5p3d - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting Summary of "ao basis" -> "ao basis" (spherical) @@ -290,9 +285,9 @@ task sodft Caching 1-el integrals - IANGQUAD = 0 - IANGQUAD must be in the range: 1- 29 ; resetting. - + IANGQUAD = 0 + IANGQUAD must be in the range: 1- 29 ; resetting. + General Information ------------------- SCF calculation type: DFT @@ -307,10 +302,10 @@ task sodft Maximum number of iterations: 30 AO basis - number of functions: 38 number of shells: 16 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -319,7 +314,7 @@ task sodft 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 @@ -332,13 +327,13 @@ task sodft Grid pruning is: off Number of quadrature shells: 700 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 + 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. @@ -347,25 +342,25 @@ task sodft dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-30 + Density screening/tol_rho: 1.00D-30 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 + Schwarz screening/accCoul: 1.00D-10 Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + Performing ZORA calculations ---------------------------- - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6917.62689802 Read atomic ZORA corrections from ./hi_zora_so.zora_so @@ -373,23 +368,23 @@ task sodft dft_zora_read_so: failed to open ./hi_zora_so.zora_so Generating atomic ZORA corrections ---------------------------------- - + Grid_pts file = ./hi_zora_so.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 93 Max. recs in file = 1976 + Max. records in memory = 123 Max. recs in file = 305201 - Grid integrated density: 54.000002390674 + Grid integrated density: 54.000004367321 Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./hi_zora_so.zora_so - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -6917.62689802 - + Non-variational initial energy ------------------------------ @@ -398,340 +393,753 @@ task sodft 2-e energy = 2606.478012 HOMO = -0.354134 LUMO = 0.045710 + + Time prior to 1st pass: 10.0 - Time prior to 1st pass: 23.3 - - #quartets = 9.315D+03 #integrals = 4.459D+04 #direct = 0.0% #cached =100.0% + #quartets = 9.316D+03 #integrals = 4.474D+04 #direct = 0.0% #cached =100.0% Integral file = ./hi_zora_so.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 368 + Max. records in memory = 4 Max. records in file = 57210 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid integrated density: 54.000010743842 + Grid integrated density: 54.000004296693 Requested integration accuracy: 0.10E-19 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 11.83 11825366 - Stack Space remaining (MW): 13.09 13094372 + Heap Space remaining (MW): 11.33 11325630 + Stack Space remaining (MW): 13.09 13094460 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7171.6522222577 -7.19D+03 1.64D-02 2.84D+01 27.9 + d= 0,ls=0.0,diis 1 -7171.6522214921 -7.19D+03 1.64D-02 2.84D+01 11.3 1.64D-02 2.84D+01 - Grid integrated density: 54.000010641946 + Grid integrated density: 54.000004210904 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -7171.7189982937 -6.68D-02 6.78D-03 2.39D-02 31.6 + d= 0,ls=0.0,diis 2 -7171.7189971322 -6.68D-02 6.78D-03 2.39D-02 12.3 6.78D-03 2.39D-02 - Grid integrated density: 54.000010788955 + Grid integrated density: 54.000004225892 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -7171.7214270115 -2.43D-03 3.06D-03 1.70D-02 35.3 + d= 0,ls=0.0,diis 3 -7171.7214252007 -2.43D-03 3.06D-03 1.70D-02 13.2 3.06D-03 1.70D-02 - Grid integrated density: 54.000010717042 + Grid integrated density: 54.000004232315 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 4 -7171.7290693086 -7.64D-03 6.25D-04 2.77D-04 38.9 + d= 0,ls=0.0,diis 4 -7171.7290684908 -7.64D-03 6.25D-04 2.77D-04 14.1 6.25D-04 2.77D-04 - Grid integrated density: 54.000010708249 + Grid integrated density: 54.000004226025 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -7171.7291798020 -1.10D-04 7.99D-05 4.52D-06 42.6 - 7.99D-05 4.52D-06 - Grid integrated density: 54.000002347140 + d= 0,ls=0.0,diis 5 -7171.7291792766 -1.11D-04 8.00D-05 4.52D-06 15.1 + 8.00D-05 4.52D-06 + Grid integrated density: 54.000004226790 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 6 -7171.7291794768 3.25D-07 5.07D-06 3.73D-08 46.5 - 5.07D-06 3.73D-08 - Grid integrated density: 54.000002347133 + d= 0,ls=0.0,diis 6 -7171.7291813532 -2.08D-06 5.36D-06 3.79D-08 16.1 + 5.36D-06 3.79D-08 + Grid integrated density: 54.000004226762 + Requested integration accuracy: 0.10E-19 + d= 0,ls=0.0,diis 7 -7171.7291813788 -2.56D-08 5.40D-07 3.26D-10 17.1 + 5.40D-07 3.26D-10 + zoraso: enough mem for repl + Grid integrated density: 54.000004226758 Requested integration accuracy: 0.10E-19 - Total DFT energy = -7171.729179502019 - One electron energy = -9799.267361822440 - Coulomb energy = 2787.350224753656 - Exchange-Corr. energy = -176.962193155959 - Nuclear repulsion energy = 17.150150722723 + Total SO-DFT energy = -7171.729181379369 + One electron energy = -9799.267805226755 + Coulomb energy = 2787.350680068033 + Exchange-Corr. energy = -176.962206943370 + Nuclear repulsion energy = 17.150150722723 - Scaling correction = 91.834268595702 + Scaling correction = 91.834270718870 - Numeric. integr. density = 54.000002347133 - - Total iterative time = 27.4s + Numeric. integr. density = 54.000004226758 + Total iterative time = 8.0s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 45 Occ=1.000000D+00 E=-1.990692D+00 - MO Center= 1.5D-09, 1.8D-09, 1.5D-02, r^2= 1.4D-01 + + Vector 1 Occ=1.000000D+00 E=-1.209117D+03 + MO Center= 1.2D-24, -2.3D-24, 2.3D-19, r^2= 6.2D-20 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 33 0.148749 -0.744416 2 I d 2 29 0.744416 0.148749 2 I d -2 - 28 -0.057547 0.287995 2 I d 2 24 -0.287995 -0.057547 2 I d -2 - - Vector 46 Occ=1.000000D+00 E=-1.990692D+00 - MO Center= 6.4D-15, -1.9D-15, 1.5D-12, r^2= 1.4D-11 + 41 -0.658092 0.762041 2 I s + + Vector 2 Occ=1.000000D+00 E=-1.209117D+03 + MO Center= -8.7D-14, -1.2D-13, 3.0D-02, r^2= 3.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 71 0.759132 0.000000 2 I d 2 67 0.000000 -0.759132 2 I d -2 - 66 -0.293689 0.000000 2 I d 2 62 0.000000 0.293689 2 I d -2 - - Vector 47 Occ=1.000000D+00 E=-6.999891D-01 - MO Center= 1.3D-04, 1.1D-03, -3.4D-02, r^2= 1.8D-01 + 3 -1.006872 -0.000000 2 I s + + Vector 3 Occ=1.000000D+00 E=-1.872678D+02 + MO Center= 2.7D-09, -1.6D-09, 6.2D-08, r^2= 1.2D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 -0.076657 -0.613904 2 I s 44 -0.055405 -0.443711 2 I s - 7 -0.267531 -0.285476 2 I s 6 -0.193363 -0.206333 2 I s - 46 0.034466 0.276019 2 I s 43 0.025240 0.202131 2 I s - 8 0.120285 0.128354 2 I s - - Vector 48 Occ=1.000000D+00 E=-6.999891D-01 - MO Center= -4.8D-04, -1.2D-03, -1.3D-01, r^2= 6.8D-01 + 42 0.932833 -0.535725 2 I s 41 -0.289258 0.166120 2 I s + 43 0.036123 -0.020745 2 I s + + Vector 4 Occ=1.000000D+00 E=-1.872678D+02 + MO Center= -2.7D-09, 1.6D-09, 3.0D-02, r^2= 4.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 0.520447 0.334498 2 I s 6 0.376163 0.241765 2 I s - 45 -0.141780 -0.364647 2 I s 44 -0.102474 -0.263556 2 I s - 8 -0.233999 -0.150395 2 I s 5 -0.171360 -0.110135 2 I s - 46 0.063746 0.163950 2 I s - - Vector 49 Occ=1.000000D+00 E=-4.157385D-01 - MO Center= 2.5D-03, -1.8D-03, -1.7D-01, r^2= 9.8D-01 + 4 1.075722 -0.000000 2 I s 3 -0.333566 0.000000 2 I s + 5 0.041656 -0.000000 2 I s + + Vector 5 Occ=1.000000D+00 E=-1.769123D+02 + MO Center= -4.8D-07, 1.4D-07, 1.0D-02, r^2= 1.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 20 0.459849 0.470585 2 I pz 17 -0.264638 -0.270816 2 I pz - 1 -0.202660 -0.207391 1 H s 7 -0.173581 -0.177634 2 I s - 2 -0.150641 -0.154158 1 H s 8 0.123907 0.126800 2 I s - 58 -0.135041 0.101300 2 I pz 6 -0.117488 -0.120231 2 I s - 14 0.115907 0.118613 2 I pz - - Vector 50 Occ=1.000000D+00 E=-4.157385D-01 - MO Center= -2.5D-03, 1.8D-03, -1.1D-02, r^2= 6.9D-02 + 11 -0.579299 0.000000 2 I pz 48 -0.000000 -0.579188 2 I py + 47 -0.579188 0.000000 2 I px 49 -0.059800 0.018139 2 I pz + 9 0.059789 -0.018135 2 I px 10 -0.018135 -0.059789 2 I py + + Vector 6 Occ=1.000000D+00 E=-1.769123D+02 + MO Center= 4.8D-07, -1.4D-07, 1.0D-02, r^2= 1.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -0.528784 0.391534 2 I pz 55 0.304309 -0.225323 2 I pz - 39 0.233040 -0.172552 1 H s 45 0.199603 -0.147794 2 I s - 40 0.173223 -0.128262 1 H s 46 -0.142481 0.105499 2 I s - 20 -0.117228 -0.121472 2 I pz 44 0.135100 -0.100034 2 I s - 52 -0.133283 0.098688 2 I pz - - Vector 51 Occ=1.000000D+00 E=-2.894750D-01 - MO Center= 4.2D-04, 8.9D-04, 2.4D-03, r^2= 9.6D-01 + 49 0.554359 -0.168147 2 I pz 10 0.168115 0.554253 2 I py + 9 -0.554253 0.168115 2 I px 11 -0.062491 -0.000000 2 I pz + 47 -0.062479 -0.000000 2 I px 48 0.000000 -0.062479 2 I py + + Vector 7 Occ=1.000000D+00 E=-1.678627D+02 + MO Center= -7.3D-12, 6.6D-12, 5.0D-03, r^2= 7.4D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 0.601454 -0.284163 2 I py 18 0.284162 0.601454 2 I px - 16 -0.323852 0.153007 2 I py 15 -0.153007 -0.323852 2 I px - 22 0.139454 -0.065887 2 I py 21 0.065886 0.139454 2 I px - 13 0.138900 -0.065625 2 I py 12 0.065624 0.138900 2 I px - - Vector 52 Occ=1.000000D+00 E=-2.894750D-01 - MO Center= -2.4D-04, -8.2D-04, -4.3D-03, r^2= 1.5D-02 + 49 0.749474 -0.315187 2 I pz 10 -0.157623 -0.374807 2 I py + 9 0.374807 -0.157623 2 I px + + Vector 8 Occ=1.000000D+00 E=-1.678627D+02 + MO Center= -9.7D-12, 1.7D-11, 2.0D-02, r^2= 2.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 57 -0.473298 0.467423 2 I py 56 0.467424 0.473297 2 I px - 54 0.254847 -0.251683 2 I py 53 -0.251684 -0.254846 2 I px - 60 -0.109740 0.108378 2 I py 59 0.108378 0.109740 2 I px - 51 -0.109303 0.107947 2 I py 50 0.107947 0.109303 2 I px - - Vector 53 Occ=1.000000D+00 E=-2.742509D-01 - MO Center= -1.1D-07, 2.4D-07, 7.5D-09, r^2= 3.5D-06 + 11 -0.813052 0.000000 2 I pz 48 0.000000 0.406602 2 I py + 47 0.406602 0.000000 2 I px + + Vector 9 Occ=1.000000D+00 E=-1.678616D+02 + MO Center= -3.0D-11, 4.8D-11, 1.5D-02, r^2= 2.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -0.242369 0.596525 2 I px 57 0.596525 0.242370 2 I py - 53 0.135423 -0.333307 2 I px 54 -0.333307 -0.135424 2 I py - 60 0.169321 0.068796 2 I py 59 -0.068795 0.169322 2 I px - 50 -0.059743 0.147041 2 I px 51 0.147041 0.059743 2 I py - - Vector 54 Occ=1.000000D+00 E=-2.742509D-01 - MO Center= 5.1D-08, -2.3D-07, 1.9D-03, r^2= 1.0D+00 + 9 -0.699554 -0.050531 2 I px 10 0.050531 -0.699554 2 I py + 47 0.020711 -0.059118 2 I px 48 -0.059118 -0.020710 2 I py + + Vector 10 Occ=1.000000D+00 E=-1.678616D+02 + MO Center= -6.4D-12, 3.8D-11, 1.2D-04, r^2= 1.8D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 0.643883 0.000000 2 I px 19 0.000001 0.643883 2 I py - 15 -0.359768 0.000000 2 I px 16 0.000000 -0.359768 2 I py - 22 0.000000 0.182764 2 I py 21 0.182764 0.000000 2 I px - 12 0.158714 0.000000 2 I px 13 0.000000 0.158714 2 I py - - Vector 55 Occ=0.000000D+00 E=-3.539497D-02 - MO Center= -3.2D-04, -6.5D-04, -5.1D-02, r^2= 3.8D-01 + 47 0.684951 0.150902 2 I px 48 0.150902 -0.684951 2 I py + 9 0.003007 0.062568 2 I px 10 -0.062568 0.003006 2 I py + + Vector 11 Occ=1.000000D+00 E=-3.803441D+01 + MO Center= 8.2D-10, -3.8D-09, 3.0D-02, r^2= 3.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 40 -0.425548 -0.875060 1 H s 58 -0.299307 -0.615468 2 I pz - 61 -0.226475 -0.465703 2 I pz 2 -0.355076 -0.232562 1 H s - 46 0.158586 0.326103 2 I s 55 0.139701 0.287268 2 I pz - 20 -0.249740 -0.163571 2 I pz 39 -0.114172 -0.234774 1 H s - 45 -0.106612 -0.219227 2 I s 23 -0.188970 -0.123769 2 I pz - - Vector 56 Occ=0.000000D+00 E=-3.539497D-02 - MO Center= 1.5D-04, 6.0D-04, -1.9D-01, r^2= 1.4D+00 + 5 1.161675 0.000000 2 I s 4 0.537953 0.000000 2 I s + 3 -0.138713 -0.000000 2 I s 6 -0.051343 -0.000000 2 I s + 7 -0.032345 -0.000000 2 I s + + Vector 12 Occ=1.000000D+00 E=-3.803441D+01 + MO Center= -9.5D-17, -4.9D-17, 1.8D-10, r^2= 2.1D-10 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -0.687307 -0.688790 1 H s 20 -0.483413 -0.484456 2 I pz - 23 -0.365782 -0.366571 2 I pz 40 0.103373 0.411677 1 H s - 8 0.256134 0.256687 2 I s 17 0.225632 0.226119 2 I pz - 58 0.072707 0.289550 2 I pz 1 -0.184401 -0.184799 1 H s - 7 -0.172190 -0.172561 2 I s 61 0.055015 0.219093 2 I pz - - Vector 57 Occ=0.000000D+00 E= 1.494562D-01 - MO Center= 1.2D-04, -1.5D-04, 9.5D-04, r^2= 1.9D-01 + 43 -0.554233 -1.020938 2 I s 42 -0.256656 -0.472780 2 I s + 41 0.066180 0.121908 2 I s 44 0.024496 0.045123 2 I s + 45 0.015432 0.028426 2 I s + + Vector 13 Occ=1.000000D+00 E=-3.345694D+01 + MO Center= -5.7D-12, -4.3D-10, 1.0D-02, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 61 0.864514 -1.087952 2 I pz 58 -0.673417 0.847465 2 I pz - 55 0.248719 -0.313002 2 I pz 22 0.185987 0.147790 2 I py - 21 -0.147790 0.185987 2 I px 46 -0.145825 0.183514 2 I s - 19 -0.151502 -0.120387 2 I py 18 0.120387 -0.151502 2 I px - 40 0.114211 -0.143730 1 H s 52 -0.102427 0.128900 2 I pz - - Vector 58 Occ=0.000000D+00 E= 1.494562D-01 - MO Center= -1.3D-04, 1.3D-04, 9.9D-02, r^2= 2.8D+00 + 52 -0.622361 -0.148756 2 I pz 12 0.620096 0.148214 2 I px + 13 0.148214 -0.620096 2 I py 49 -0.251111 -0.060020 2 I pz + 9 0.250141 0.059788 2 I px 10 0.059788 -0.250141 2 I py + + Vector 14 Occ=1.000000D+00 E=-3.345694D+01 + MO Center= 8.9D-11, -4.6D-10, 1.0D-02, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 23 -0.999953 -0.964944 2 I pz 20 0.778918 0.751647 2 I pz - 17 -0.287684 -0.277612 2 I pz 60 0.164958 -0.170943 2 I py - 59 -0.170943 -0.164958 2 I px 8 0.168670 0.162765 2 I s - 57 -0.134373 0.139248 2 I py 56 0.139248 0.134373 2 I px - 2 -0.132104 -0.127479 1 H s 14 0.118473 0.114326 2 I pz - - Vector 59 Occ=0.000000D+00 E= 1.778627D-01 - MO Center= 4.0D-04, -4.2D-03, -1.9D-03, r^2= 2.5D-01 + 14 -0.639892 0.000000 2 I pz 50 -0.637563 0.000000 2 I px + 51 0.000000 -0.637563 2 I py 11 -0.258184 0.000000 2 I pz + 47 -0.257187 0.000000 2 I px 48 0.000000 -0.257187 2 I py + + Vector 15 Occ=1.000000D+00 E=-3.195979D+01 + MO Center= 1.6D-09, -1.7D-09, 2.0D-02, r^2= 2.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 0.587054 -0.689267 2 I py 59 -0.689268 -0.587053 2 I px - 57 -0.522555 0.613538 2 I py 56 0.613538 0.522554 2 I px - 23 0.252155 0.214762 2 I pz 20 -0.229351 -0.195340 2 I pz - 54 0.193753 -0.227488 2 I py 53 -0.227488 -0.193753 2 I px - - Vector 60 Occ=0.000000D+00 E= 1.778627D-01 - MO Center= -1.8D-04, 4.4D-03, 1.3D-02, r^2= 2.6D+00 + 14 -0.887280 -0.000000 2 I pz 50 0.445328 -0.000002 2 I px + 51 -0.000002 0.445326 2 I py 11 -0.380102 -0.000000 2 I pz + 47 0.190726 -0.000001 2 I px 48 -0.000001 0.190726 2 I py + + Vector 16 Occ=1.000000D+00 E=-3.195979D+01 + MO Center= -2.0D-10, 1.1D-10, 5.1D-03, r^2= 5.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 22 -0.904602 -0.037636 2 I py 21 0.037638 -0.904602 2 I px - 19 0.805214 0.033501 2 I py 18 -0.033503 0.805214 2 I px - 61 0.013769 -0.330930 2 I pz 58 -0.012524 0.301003 2 I pz - 16 -0.298558 -0.012422 2 I py 15 0.012422 -0.298558 2 I px - - Vector 61 Occ=0.000000D+00 E= 1.863856D-01 - MO Center= 1.5D-07, 8.8D-07, 1.5D-02, r^2= 2.8D+00 + 52 0.614167 -0.640364 2 I pz 12 0.308253 -0.321398 2 I px + 13 -0.321400 -0.308249 2 I py 49 0.263103 -0.274325 2 I pz + 9 0.132020 -0.137649 2 I px 10 -0.137650 -0.132018 2 I py + + Vector 17 Occ=1.000000D+00 E=-3.195618D+01 + MO Center= 7.3D-08, 7.7D-08, 6.9D-04, r^2= 7.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 21 -0.941517 -0.000001 2 I px 22 -0.000001 -0.941517 2 I py - 18 0.857431 0.000001 2 I px 19 0.000001 0.857431 2 I py - 15 -0.326322 0.000000 2 I px 16 0.000000 -0.326322 2 I py - - Vector 62 Occ=0.000000D+00 E= 1.863856D-01 - MO Center= 5.6D-09, -8.8D-07, 2.9D-06, r^2= 5.6D-04 + 50 0.738204 -0.141197 2 I px 51 -0.141197 -0.738201 2 I py + 47 0.316206 -0.060481 2 I px 48 -0.060481 -0.316205 2 I py + 13 -0.138511 0.089068 2 I py 12 0.089049 0.138507 2 I px + 10 -0.059330 0.038152 2 I py 9 0.038144 0.059329 2 I px + + Vector 18 Occ=1.000000D+00 E=-3.195618D+01 + MO Center= -9.9D-08, 4.2D-08, 1.4D-02, r^2= 1.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.005923 -0.941499 2 I px 60 -0.941498 -0.005924 2 I py - 56 -0.005394 0.857414 2 I px 57 0.857414 0.005395 2 I py - 53 0.002053 -0.326315 2 I px 54 -0.326315 -0.002053 2 I py - - Vector 63 Occ=0.000000D+00 E= 2.667638D-01 - MO Center= 3.4D-04, -7.0D-04, 6.7D-04, r^2= 1.6D-02 + 12 0.695087 0.285894 2 I px 13 -0.285894 0.695084 2 I py + 9 0.297737 0.122461 2 I px 10 -0.122461 0.297736 2 I py + 51 0.117914 0.114956 2 I py 50 -0.114936 0.117914 2 I px + 48 0.050508 0.049241 2 I py 47 -0.049232 0.050508 2 I px + + Vector 19 Occ=1.000000D+00 E=-2.345692D+01 + MO Center= -2.4D-06, 8.0D-07, 1.2D-02, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 0.763852 -1.584441 2 I s 46 0.756179 -1.568526 2 I s - 74 -0.207515 0.430445 2 I d 0 43 -0.116201 0.241034 2 I s - 40 0.104076 -0.215882 1 H s 61 0.097283 -0.201793 2 I pz - 58 -0.071345 0.147989 2 I pz 69 -0.069152 0.143441 2 I d 0 - - Vector 64 Occ=0.000000D+00 E= 2.667638D-01 - MO Center= -4.5D-04, 3.8D-04, 6.8D-02, r^2= 1.5D+00 + 26 0.560228 0.000000 2 I d 0 65 -0.483750 -0.000000 2 I d 1 + 63 -0.000000 0.483749 2 I d -1 64 0.277031 -0.091358 2 I d 0 + 25 0.078886 0.239213 2 I d -1 27 0.239212 -0.078887 2 I d 1 + + Vector 20 Occ=1.000000D+00 E=-2.345692D+01 + MO Center= 2.4D-06, -8.0D-07, 9.7D-03, r^2= 8.9D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 1.242865 1.244672 2 I s 8 1.230381 1.232170 2 I s - 36 -0.337649 -0.338140 2 I d 0 5 -0.189072 -0.189346 2 I s - 2 0.169342 0.169588 1 H s 23 0.158290 0.158520 2 I pz - 20 -0.116085 -0.116254 2 I pz 31 -0.112518 -0.112681 2 I d 0 - - Vector 65 Occ=0.000000D+00 E= 2.902867D-01 - MO Center= 1.1D-05, 8.4D-04, 5.6D-03, r^2= 2.1D-01 + 64 0.532043 -0.175456 2 I d 0 27 0.459413 -0.151504 2 I d 1 + 25 0.151504 0.459413 2 I d -1 26 -0.291706 0.000000 2 I d 0 + 63 -0.000001 -0.251885 2 I d -1 65 0.251884 -0.000000 2 I d 1 + + Vector 21 Occ=1.000000D+00 E=-2.345344D+01 + MO Center= -1.5D-06, 5.0D-06, 6.3D-03, r^2= 5.8D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 -0.471527 0.467341 2 I d -1 75 -0.467331 -0.471537 2 I d 1 - 37 0.004213 0.326652 2 I d 1 35 -0.326652 0.004201 2 I d -1 - 68 -0.156839 0.155447 2 I d -1 70 -0.155443 -0.156843 2 I d 1 - - Vector 66 Occ=0.000000D+00 E= 2.902867D-01 - MO Center= -7.6D-04, 8.2D-05, 2.3D-02, r^2= 8.4D-01 + 62 -0.119310 0.491619 2 I d -2 66 0.491619 0.119310 2 I d 2 + 28 -0.017323 0.374057 2 I d 2 24 0.374057 0.017323 2 I d -2 + 27 -0.248003 -0.060187 2 I d 1 25 -0.060188 0.248003 2 I d -1 + 63 -0.188698 -0.008739 2 I d -1 65 -0.008738 0.188697 2 I d 1 + + Vector 22 Occ=1.000000D+00 E=-2.345344D+01 + MO Center= 3.2D-07, -5.2D-06, 8.9D-03, r^2= 8.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.070839 -0.660096 2 I d -1 37 -0.660094 0.070853 2 I d 1 - 75 -0.209413 0.250730 2 I d 1 73 0.250737 0.209404 2 I d -1 - 30 -0.023562 -0.219561 2 I d -1 32 -0.219561 0.023567 2 I d 1 - - Vector 67 Occ=0.000000D+00 E= 2.920074D-01 - MO Center= -1.6D-05, -8.3D-07, 2.9D-02, r^2= 1.0D+00 + 24 -0.504811 0.033015 2 I d -2 28 -0.033015 -0.504811 2 I d 2 + 66 0.371465 0.047242 2 I d 2 62 -0.047242 0.371465 2 I d -2 + 65 -0.016655 -0.254658 2 I d 1 63 0.254658 -0.016655 2 I d -1 + 25 -0.023832 0.187391 2 I d -1 27 -0.187390 -0.023832 2 I d 1 + + Vector 23 Occ=1.000000D+00 E=-2.303649D+01 + MO Center= -1.1D-07, 1.5D-07, 6.1D-03, r^2= 5.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.738281 -0.000009 2 I d 1 35 0.000009 -0.738281 2 I d -1 - 32 0.247553 -0.000003 2 I d 1 30 0.000003 -0.247553 2 I d -1 - - Vector 68 Occ=0.000000D+00 E= 2.920074D-01 - MO Center= 1.6D-05, 7.9D-07, 1.1D-04, r^2= 7.7D-03 + 64 0.470260 -0.607934 2 I d 0 27 -0.272324 0.352050 2 I d 1 + 25 -0.352050 -0.272324 2 I d -1 + + Vector 24 Occ=1.000000D+00 E=-2.303649D+01 + MO Center= 1.1D-07, -1.5D-07, 1.8D-02, r^2= 1.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 75 -0.737355 -0.036954 2 I d 1 73 0.036936 -0.737356 2 I d -1 - 70 -0.247243 -0.012391 2 I d 1 68 0.012385 -0.247243 2 I d -1 - - Vector 69 Occ=0.000000D+00 E= 3.171552D-01 - MO Center= 2.0D-06, -6.7D-07, 2.0D-04, r^2= 7.5D-03 + 26 -0.768589 0.000000 2 I d 0 65 -0.445084 -0.000000 2 I d 1 + 63 0.000000 0.445083 2 I d -1 + + Vector 25 Occ=1.000000D+00 E=-2.303499D+01 + MO Center= 1.7D-06, -2.2D-07, 3.3D-03, r^2= 3.1D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 0.738583 0.000000 2 I d 2 72 0.000000 0.738583 2 I d -2 - 71 0.244007 0.000000 2 I d 2 67 0.000000 0.244007 2 I d -2 - - Vector 70 Occ=0.000000D+00 E= 3.171552D-01 - MO Center= -2.0D-06, 6.7D-07, 1.5D-02, r^2= 1.0D+00 + 63 0.252009 -0.565447 2 I d -1 65 -0.565446 -0.252009 2 I d 1 + 28 0.285276 0.127142 2 I d 2 24 0.127142 -0.285275 2 I d -2 + 25 0.053400 0.087182 2 I d -1 27 -0.087181 0.053401 2 I d 1 + 62 -0.026941 -0.043985 2 I d -2 66 -0.043983 0.026941 2 I d 2 + + Vector 26 Occ=1.000000D+00 E=-2.303499D+01 + MO Center= -2.7D-07, -1.6D-06, 1.2D-02, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 38 -0.699974 0.235671 2 I d 2 34 0.235671 0.699974 2 I d -2 - 33 -0.231252 0.077859 2 I d 2 29 0.077859 0.231252 2 I d -2 - - Vector 71 Occ=0.000000D+00 E= 3.208266D-01 - MO Center= -4.5D-16, 8.1D-17, 5.5D-14, r^2= 3.8D-12 + 25 0.134087 -0.604367 2 I d -1 27 0.604367 0.134086 2 I d 1 + 66 0.304911 0.067649 2 I d 2 62 -0.067648 0.304911 2 I d -2 + 63 0.094804 -0.038267 2 I d -1 65 -0.038266 -0.094805 2 I d 1 + 24 0.047831 -0.019307 2 I d -2 28 0.019305 0.047830 2 I d 2 + + Vector 27 Occ=1.000000D+00 E=-2.303201D+01 + MO Center= -5.4D-12, 3.0D-11, 6.4D-04, r^2= 6.0D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 72 0.000000 0.741214 2 I d -2 76 -0.741214 0.000000 2 I d 2 - 67 0.000000 0.249093 2 I d -2 71 -0.249093 0.000000 2 I d 2 - - Vector 72 Occ=0.000000D+00 E= 3.208266D-01 - MO Center= 3.7D-10, 6.4D-10, 1.5D-02, r^2= 1.0D+00 + 66 0.687627 0.010710 2 I d 2 62 0.010710 -0.687627 2 I d -2 + 24 -0.141456 0.031017 2 I d -2 28 0.031016 0.141456 2 I d 2 + + Vector 28 Occ=1.000000D+00 E=-2.303201D+01 + MO Center= -1.9D-10, 6.8D-10, 1.4D-02, r^2= 1.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.475322 0.568742 2 I d -2 38 0.568742 -0.475322 2 I d 2 - 29 0.159737 0.191132 2 I d -2 33 0.191132 -0.159737 2 I d 2 - - Vector 73 Occ=0.000000D+00 E= 4.745871D-01 - MO Center= -2.3D-05, 9.3D-05, -1.5D-02, r^2= 1.7D-01 + 28 -0.018860 -0.687452 2 I d 2 24 0.687452 -0.018860 2 I d -2 + 62 0.029338 -0.141814 2 I d -2 66 0.141813 0.029338 2 I d 2 + + Vector 29 Occ=1.000000D+00 E=-6.767366D+00 + MO Center= 4.6D-09, 2.0D-09, 1.5D-09, r^2= 2.0D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.510559 2.103527 2 I s 40 0.434847 -1.791592 1 H s - 45 -0.299093 1.232277 2 I s 74 -0.246028 1.013649 2 I d 0 - 61 0.240308 -0.990080 2 I pz 8 -0.477838 -0.795420 2 I s - 2 0.406978 0.677466 1 H s 7 -0.279924 -0.465969 2 I s - 36 -0.230261 -0.383297 2 I d 0 23 0.224907 0.374385 2 I pz - - Vector 74 Occ=0.000000D+00 E= 4.745871D-01 - MO Center= -8.6D-07, -1.3D-04, -1.6D-01, r^2= 1.7D+00 + 44 -1.103616 -0.485921 2 I s 43 0.635442 0.279784 2 I s + 42 0.220810 0.097222 2 I s 45 -0.065610 -0.028888 2 I s + 41 -0.055200 -0.024304 2 I s 46 -0.043997 -0.019372 2 I s + + Vector 30 Occ=1.000000D+00 E=-6.767366D+00 + MO Center= 7.8D-09, 9.6D-09, 2.7D-02, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 1.533137 1.528067 2 I s 2 -1.305786 -1.301468 1 H s - 7 0.898134 0.895164 2 I s 36 0.738789 0.736345 2 I d 0 - 23 -0.721611 -0.719224 2 I pz 46 0.007407 0.927883 2 I s - 40 -0.006309 -0.790286 1 H s 45 0.004339 0.543567 2 I s - 74 0.003570 0.447129 2 I d 0 61 -0.003487 -0.436732 2 I pz - - Vector 75 Occ=0.000000D+00 E= 8.168506D-01 - MO Center= 2.5D-05, -3.3D-05, -5.6D-01, r^2= 1.3D+00 + 6 -1.205855 0.000000 2 I s 5 0.694310 -0.000000 2 I s + 4 0.241266 -0.000000 2 I s 7 -0.071688 -0.000000 2 I s + 3 -0.060314 0.000000 2 I s 8 -0.048073 -0.000000 2 I s + + Vector 31 Occ=1.000000D+00 E=-5.114951D+00 + MO Center= -1.8D-04, 1.3D-04, 9.4D-03, r^2= 6.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 1 -0.920731 -0.928765 1 H s 2 0.916058 0.924051 1 H s - 39 -0.292701 0.383845 1 H s 40 0.291216 -0.381897 1 H s - 36 0.312217 0.314941 2 I d 0 8 -0.307841 -0.310527 2 I s - 23 0.259166 0.261427 2 I pz 20 -0.139930 -0.141151 2 I pz - 74 0.099254 -0.130161 2 I d 0 46 -0.097863 0.128337 2 I s - + 55 -0.567633 0.411660 2 I pz 15 0.533257 -0.386729 2 I px + 16 -0.386729 -0.533257 2 I py 52 0.325489 -0.236051 2 I pz + 12 -0.305012 0.221201 2 I px 13 0.221201 0.305012 2 I py + 17 -0.184196 -0.000000 2 I pz 54 0.000000 -0.173041 2 I py + 53 -0.173041 -0.000000 2 I px 49 0.087052 -0.063132 2 I pz + + Vector 32 Occ=1.000000D+00 E=-5.114951D+00 + MO Center= 1.8D-04, -1.3D-04, 1.1D-02, r^2= 7.3D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 0.701193 -0.000000 2 I pz 53 0.658728 0.000000 2 I px + 54 0.000000 0.658728 2 I py 14 -0.402073 0.000000 2 I pz + 50 -0.376778 -0.000000 2 I px 51 -0.000000 -0.376778 2 I py + 55 -0.149111 0.108139 2 I pz 16 -0.101590 -0.140081 2 I py + 15 0.140081 -0.101590 2 I px 11 -0.107534 0.000000 2 I pz + + Vector 33 Occ=1.000000D+00 E=-4.856273D+00 + MO Center= 7.8D-05, -5.3D-05, 5.5D-03, r^2= 3.9D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 55 -0.778416 0.531906 2 I pz 52 0.463544 -0.316748 2 I pz + 16 0.283627 0.415077 2 I py 15 -0.415073 0.283631 2 I px + 13 -0.168462 -0.246537 2 I py 12 0.246535 -0.168464 2 I px + 49 0.131900 -0.090129 2 I pz 17 -0.126029 0.000000 2 I pz + 10 -0.047752 -0.069884 2 I py 9 0.069883 -0.047753 2 I px + + Vector 34 Occ=1.000000D+00 E=-4.856273D+00 + MO Center= -7.8D-05, 5.3D-05, 2.0D-02, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 0.942792 0.000000 2 I pz 14 -0.561429 -0.000000 2 I pz + 54 -0.000003 -0.502725 2 I py 53 -0.502725 -0.000003 2 I px + 51 0.000002 0.298596 2 I py 50 0.298596 0.000002 2 I px + 11 -0.159752 -0.000000 2 I pz 55 -0.104056 0.071103 2 I pz + 48 0.000000 0.084640 2 I py 47 0.084640 0.000000 2 I px + + Vector 35 Occ=1.000000D+00 E=-4.845629D+00 + MO Center= -2.7D-06, -1.5D-06, 7.8D-03, r^2= 5.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 -0.532809 -0.312654 2 I py 15 -0.312650 0.532811 2 I px + 53 0.015051 0.572841 2 I px 54 0.572841 -0.015051 2 I py + 13 0.316955 0.185990 2 I py 12 0.185988 -0.316956 2 I px + 50 -0.008953 -0.340769 2 I px 51 -0.340769 0.008954 2 I py + 10 0.090064 0.052850 2 I py 9 0.052849 -0.090064 2 I px + + Vector 36 Occ=1.000000D+00 E=-4.845629D+00 + MO Center= 2.7D-06, 1.6D-06, 6.7D-03, r^2= 4.7D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 -0.617737 0.006251 2 I py 53 -0.006246 -0.617737 2 I px + 15 -0.297960 0.489483 2 I px 16 -0.489483 -0.297960 2 I py + 51 0.367476 -0.003718 2 I py 50 0.003716 0.367476 2 I px + 12 0.177249 -0.291181 2 I px 13 0.291181 0.177249 2 I py + 48 0.104420 -0.001057 2 I py 47 0.001056 0.104420 2 I px + + Vector 37 Occ=1.000000D+00 E=-2.064731D+00 + MO Center= -3.7D-10, 5.0D-10, 8.5D-03, r^2= 7.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 69 0.015404 0.723794 2 I d 0 32 0.011971 0.562591 2 I d 1 + 30 -0.562591 0.011975 2 I d -1 64 -0.005866 -0.275640 2 I d 0 + 27 -0.004551 -0.213859 2 I d 1 25 0.213859 -0.004552 2 I d -1 + + Vector 38 Occ=1.000000D+00 E=-2.064731D+00 + MO Center= -9.8D-10, -6.4D-10, 1.4D-02, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 -0.723958 0.000000 2 I d 0 70 0.562718 -0.000002 2 I d 1 + 68 0.000002 -0.562718 2 I d -1 26 0.275702 -0.000000 2 I d 0 + 65 -0.213908 0.000001 2 I d 1 63 -0.000001 0.213908 2 I d -1 + + Vector 39 Occ=1.000000D+00 E=-2.051590D+00 + MO Center= 8.8D-05, -5.9D-05, 6.5D-03, r^2= 5.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 67 -0.529721 -0.009645 2 I d -2 71 -0.009645 0.529721 2 I d 2 + 33 -0.205483 -0.291347 2 I d 2 29 -0.291346 0.205483 2 I d -2 + 32 0.006251 -0.343156 2 I d 1 30 -0.343156 -0.006246 2 I d -1 + 68 0.188736 -0.133113 2 I d -1 70 -0.133113 -0.188736 2 I d 1 + 62 0.201286 0.003665 2 I d -2 66 0.003665 -0.201286 2 I d 2 + + Vector 40 Occ=1.000000D+00 E=-2.051590D+00 + MO Center= -8.5D-05, -6.3D-05, 8.8D-03, r^2= 7.9D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 0.529805 0.001985 2 I d -2 33 -0.001985 0.529805 2 I d 2 + 71 -0.211829 0.286766 2 I d 2 67 -0.286766 -0.211829 2 I d -2 + 70 -0.001283 0.343210 2 I d 1 68 -0.343210 -0.001288 2 I d -1 + 30 -0.185769 -0.137224 2 I d -1 32 0.137224 -0.185768 2 I d 1 + 24 -0.201318 -0.000754 2 I d -2 28 0.000754 -0.201318 2 I d 2 + + Vector 41 Occ=1.000000D+00 E=-2.008146D+00 + MO Center= -3.7D-10, 2.3D-10, 7.1D-03, r^2= 6.3D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 69 0.128314 -0.782905 2 I d 0 32 -0.082625 0.504101 2 I d 1 + 30 -0.504103 -0.082614 2 I d -1 64 -0.049690 0.303182 2 I d 0 + 27 0.031938 -0.194854 2 I d 1 25 0.194854 0.031933 2 I d -1 + + Vector 42 Occ=1.000000D+00 E=-2.008146D+00 + MO Center= -1.5D-09, -5.2D-11, 1.6D-02, r^2= 1.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 0.793351 0.000000 2 I d 0 70 0.510827 -0.000006 2 I d 1 + 68 0.000006 -0.510827 2 I d -1 26 -0.307227 -0.000000 2 I d 0 + 65 -0.197454 0.000002 2 I d 1 63 -0.000002 0.197454 2 I d -1 + + Vector 43 Occ=1.000000D+00 E=-2.001200D+00 + MO Center= 5.5D-05, 4.1D-05, 1.0D-02, r^2= 9.1D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 30 -0.488009 -0.348045 2 I d -1 32 0.348054 -0.488003 2 I d 1 + 67 0.316712 0.225882 2 I d -2 71 0.225881 -0.316711 2 I d 2 + 25 0.189018 0.134807 2 I d -1 27 -0.134810 0.189016 2 I d 1 + 70 -0.002789 0.214549 2 I d 1 68 -0.214549 -0.002789 2 I d -1 + 62 -0.122151 -0.087119 2 I d -2 66 -0.087118 0.122150 2 I d 2 + + Vector 44 Occ=1.000000D+00 E=-2.001200D+00 + MO Center= -5.6D-05, -4.0D-05, 5.2D-03, r^2= 4.7D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 68 -0.599403 -0.002127 2 I d -1 70 -0.002116 0.599403 2 I d 1 + 29 -0.389009 -0.001377 2 I d -2 33 0.001377 -0.389007 2 I d 2 + 63 0.232164 0.000824 2 I d -1 65 0.000820 -0.232164 2 I d 1 + 32 -0.122932 0.175860 2 I d 1 30 0.175860 0.122932 2 I d -1 + 24 0.150034 0.000531 2 I d -2 28 -0.000531 0.150033 2 I d 2 + + Vector 45 Occ=1.000000D+00 E=-1.990706D+00 + MO Center= -9.4D-11, 1.4D-10, 3.0D-04, r^2= 2.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 67 -0.701765 -0.269399 2 I d -2 71 0.269399 -0.701765 2 I d 2 + 62 0.271495 0.104224 2 I d -2 66 -0.104224 0.271495 2 I d 2 + 33 -0.037060 -0.099290 2 I d 2 29 0.099288 -0.037059 2 I d -2 + 28 0.014338 0.038413 2 I d 2 24 -0.038412 0.014337 2 I d -2 + + Vector 46 Occ=1.000000D+00 E=-1.990706D+00 + MO Center= -4.8D-09, 1.5D-09, 1.5D-02, r^2= 1.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 -0.751694 0.002333 2 I d -2 33 0.002333 0.751694 2 I d 2 + 24 0.290811 -0.000903 2 I d -2 28 -0.000903 -0.290811 2 I d 2 + 71 0.069936 -0.079630 2 I d 2 67 -0.079628 -0.069934 2 I d -2 + 66 -0.027056 0.030807 2 I d 2 62 0.030806 0.027056 2 I d -2 + + Vector 47 Occ=1.000000D+00 E=-6.999977D-01 + MO Center= -5.2D-08, 6.5D-08, -2.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 -0.732005 -0.000000 2 I s 6 -0.529068 -0.000000 2 I s + 8 0.329113 -0.000000 2 I s 5 0.241016 0.000000 2 I s + 1 0.142961 -0.000000 1 H s 20 -0.114727 0.000000 2 I pz + 4 0.078525 0.000000 2 I s 17 0.068820 0.000000 2 I pz + 2 0.045999 0.000000 1 H s 36 0.039253 -0.000000 2 I d 0 + + Vector 48 Occ=1.000000D+00 E=-6.999977D-01 + MO Center= 4.1D-10, -1.5D-10, -6.9D-07, r^2= 1.3D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 -0.687006 0.252694 2 I s 44 -0.496544 0.182638 2 I s + 46 0.308881 -0.113612 2 I s 43 0.226200 -0.083201 2 I s + 39 0.134173 -0.049351 1 H s 58 -0.107674 0.039605 2 I pz + 42 0.073697 -0.027107 2 I s 55 0.064589 -0.023757 2 I pz + 40 0.043171 -0.015879 1 H s 74 0.036840 -0.013550 2 I d 0 + + Vector 49 Occ=1.000000D+00 E=-4.157451D-01 + MO Center= -7.9D-11, -5.6D-11, 9.6D-06, r^2= 3.8D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 58 0.639359 0.229429 2 I pz 55 -0.367943 -0.132034 2 I pz + 39 -0.281767 -0.101110 1 H s 45 -0.241339 -0.086603 2 I s + 40 -0.209440 -0.075156 1 H s 46 0.172269 0.061817 2 I s + 44 -0.163348 -0.058616 2 I s 52 0.161153 0.057829 2 I pz + 43 0.074269 0.026651 2 I s 61 0.066677 0.023927 2 I pz + + Vector 50 Occ=1.000000D+00 E=-4.157451D-01 + MO Center= -8.3D-08, 9.3D-08, -3.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 20 0.679278 0.000000 2 I pz 17 -0.390915 0.000000 2 I pz + 1 -0.299359 -0.000000 1 H s 7 -0.256407 -0.000000 2 I s + 2 -0.222517 0.000000 1 H s 8 0.183024 -0.000000 2 I s + 6 -0.173546 -0.000000 2 I s 14 0.171215 -0.000000 2 I pz + 5 0.078906 0.000000 2 I s 23 0.070840 0.000000 2 I pz + + Vector 51 Occ=1.000000D+00 E=-2.894823D-01 + MO Center= 2.8D-08, -6.9D-08, 2.4D-03, r^2= 9.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 19 -0.585278 -0.318699 2 I py 18 0.318701 -0.585277 2 I px + 16 0.315141 0.171603 2 I py 15 -0.171603 0.315141 2 I px + 22 -0.135699 -0.073892 2 I py 21 0.073892 -0.135698 2 I px + 13 -0.135164 -0.073600 2 I py 12 0.073600 -0.135163 2 I px + 40 -0.022310 0.040971 1 H s 10 -0.034299 -0.018677 2 I py + + Vector 52 Occ=1.000000D+00 E=-2.894823D-01 + MO Center= 3.2D-08, -3.5D-08, -8.7D-03, r^2= 2.3D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 57 -0.000001 0.666423 2 I py 56 0.666423 -0.000001 2 I px + 54 0.000000 -0.358834 2 I py 53 -0.358834 0.000000 2 I px + 60 -0.000000 0.154512 2 I py 59 0.154512 -0.000000 2 I px + 51 -0.000000 0.153903 2 I py 50 0.153903 -0.000000 2 I px + 2 0.046651 -0.000000 1 H s 48 -0.000000 0.039055 2 I py + + Vector 53 Occ=1.000000D+00 E=-2.742578D-01 + MO Center= -2.8D-05, 4.3D-05, 2.8D-04, r^2= 1.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 56 0.106916 0.586150 2 I px 57 0.586150 -0.106914 2 I py + 53 -0.059739 -0.327509 2 I px 54 -0.327510 0.059738 2 I py + 18 0.177701 0.167362 2 I px 19 -0.167362 0.177701 2 I py + 59 0.030347 0.166373 2 I px 60 0.166373 -0.030347 2 I py + 50 0.026354 0.144483 2 I px 51 0.144483 -0.026354 2 I py + + Vector 54 Occ=1.000000D+00 E=-2.742578D-01 + MO Center= 3.3D-05, -3.8D-05, 1.7D-03, r^2= 8.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 18 -0.403640 -0.438265 2 I px 19 0.438265 -0.403641 2 I py + 15 0.225533 0.244880 2 I px 16 -0.244879 0.225533 2 I py + 56 0.026643 0.242647 2 I px 57 0.242647 -0.026643 2 I py + 21 -0.114570 -0.124398 2 I px 22 0.124397 -0.114570 2 I py + 12 -0.099495 -0.108030 2 I px 13 0.108030 -0.099496 2 I py + + Vector 55 Occ=0.000000D+00 E=-3.540282D-02 + MO Center= -2.0D-08, -2.0D-09, -4.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -1.061604 -0.000000 1 H s 20 -0.746668 -0.000000 2 I pz + 23 -0.564977 -0.000000 2 I pz 8 0.395628 0.000000 2 I s + 17 0.348505 -0.000000 2 I pz 1 -0.284819 -0.000000 1 H s + 7 -0.265951 0.000000 2 I s 6 -0.152951 0.000000 2 I s + 14 -0.148433 0.000000 2 I pz 36 -0.134454 0.000000 2 I d 0 + + Vector 56 Occ=0.000000D+00 E=-3.540282D-02 + MO Center= 1.5D-10, 5.4D-12, -5.5D-05, r^2= 5.2D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -1.056708 0.101837 1 H s 58 -0.743224 0.071626 2 I pz + 61 -0.562372 0.054197 2 I pz 46 0.393803 -0.037952 2 I s + 55 0.346898 -0.033431 2 I pz 39 -0.283505 0.027322 1 H s + 45 -0.264725 0.025512 2 I s 44 -0.152245 0.014672 2 I s + 52 -0.147749 0.014239 2 I pz 74 -0.133834 0.012898 2 I d 0 + + Vector 57 Occ=0.000000D+00 E= 1.494500D-01 + MO Center= -2.3D-09, 5.8D-10, 9.3D-04, r^2= 1.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 61 -1.344734 0.350807 2 I pz 58 1.047474 -0.273259 2 I pz + 55 -0.386872 0.100925 2 I pz 22 -0.059972 -0.229889 2 I py + 21 0.229889 -0.059972 2 I px 46 0.226838 -0.059176 2 I s + 19 0.048851 0.187260 2 I py 18 -0.187260 0.048851 2 I px + 40 -0.177669 0.046349 1 H s 52 0.159321 -0.041563 2 I pz + + Vector 58 Occ=0.000000D+00 E= 1.494500D-01 + MO Center= 8.1D-08, -6.7D-08, 1.9D-01, r^2= 5.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 23 1.389739 -0.000000 2 I pz 20 -1.082531 0.000000 2 I pz + 17 0.399820 -0.000000 2 I pz 60 -0.000000 0.237582 2 I py + 59 0.237582 -0.000000 2 I px 8 -0.234430 -0.000000 2 I s + 57 0.000000 -0.193527 2 I py 56 -0.193527 0.000000 2 I px + 2 0.183615 0.000000 1 H s 14 -0.164653 0.000000 2 I pz + + Vector 59 Occ=0.000000D+00 E= 1.778575D-01 + MO Center= -3.6D-08, -1.2D-09, 1.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 22 0.028012 0.915173 2 I py 21 -0.915173 0.028010 2 I px + 19 -0.024934 -0.814621 2 I py 18 0.814621 -0.024932 2 I px + 61 -0.334803 0.010247 2 I pz 58 0.304530 -0.009321 2 I pz + 16 0.009245 0.302046 2 I py 15 -0.302046 0.009244 2 I px + 13 -0.003794 -0.123941 2 I py 12 0.123941 -0.003793 2 I px + + Vector 60 Occ=0.000000D+00 E= 1.778575D-01 + MO Center= -8.0D-08, 9.9D-08, -3.9D-03, r^2= 3.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 60 0.000001 -0.915601 2 I py 59 -0.915601 0.000001 2 I px + 57 -0.000001 0.815003 2 I py 56 0.815002 -0.000001 2 I px + 23 0.334960 -0.000000 2 I pz 20 -0.304673 0.000000 2 I pz + 54 0.000000 -0.302187 2 I py 53 -0.302187 0.000000 2 I px + 51 -0.000000 0.123999 2 I py 50 0.123999 -0.000000 2 I px + + Vector 61 Occ=0.000000D+00 E= 1.863801D-01 + MO Center= -9.9D-06, -1.2D-05, 9.7D-04, r^2= 1.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -0.667660 -0.618621 2 I px 60 -0.618623 0.667658 2 I py + 56 0.608030 0.563371 2 I px 57 0.563372 -0.608028 2 I py + 53 -0.231404 -0.214408 2 I px 54 -0.214408 0.231404 2 I py + 21 -0.238688 -0.034587 2 I px 22 0.034585 -0.238688 2 I py + 18 0.217370 0.031498 2 I px 19 -0.031497 0.217370 2 I py + + Vector 62 Occ=0.000000D+00 E= 1.863801D-01 + MO Center= -1.1D-05, 1.1D-05, 1.4D-02, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 0.584544 0.697689 2 I px 22 -0.697687 0.584546 2 I py + 18 -0.532338 -0.635377 2 I px 19 0.635376 -0.532339 2 I py + 15 0.202597 0.241812 2 I px 16 -0.241811 0.202598 2 I py + 59 -0.022637 -0.240116 2 I px 60 -0.240116 0.022635 2 I py + 56 0.020615 0.218671 2 I px 57 0.218671 -0.020614 2 I py + + Vector 63 Occ=0.000000D+00 E= 2.667578D-01 + MO Center= -4.6D-11, 2.1D-10, 1.0D-04, r^2= 3.5D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 -0.500373 1.690624 2 I s 46 -0.495346 1.673640 2 I s + 74 0.135939 -0.459300 2 I d 0 43 0.076119 -0.257187 2 I s + 40 -0.068180 0.230362 1 H s 61 -0.063729 0.215322 2 I pz + 58 0.046735 -0.157905 2 I pz 69 0.045300 -0.153056 2 I d 0 + 39 0.042193 -0.142560 1 H s 44 -0.027573 0.093163 2 I s + + Vector 64 Occ=0.000000D+00 E= 2.667578D-01 + MO Center= 1.6D-07, -3.3D-07, 1.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 1.763117 -0.000000 2 I s 8 1.745404 -0.000000 2 I s + 36 -0.478995 0.000000 2 I d 0 5 -0.268215 0.000000 2 I s + 2 0.240240 -0.000000 1 H s 23 0.224555 -0.000000 2 I pz + 20 -0.164676 0.000000 2 I pz 31 -0.159619 0.000000 2 I d 0 + 1 -0.148673 0.000000 1 H s 6 0.097157 -0.000000 2 I s + + Vector 65 Occ=0.000000D+00 E= 2.902800D-01 + MO Center= 1.3D-08, 1.0D-08, 2.9D-02, r^2= 1.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 37 -0.549708 -0.495261 2 I d 1 35 0.495266 -0.549703 2 I d -1 + 32 -0.182844 -0.164734 2 I d 1 30 0.164735 -0.182842 2 I d -1 + 46 -0.090797 -0.081805 2 I s 45 -0.082242 -0.074097 2 I s + 27 0.062805 0.056584 2 I d 1 25 -0.056585 0.062804 2 I d -1 + + Vector 66 Occ=0.000000D+00 E= 2.902800D-01 + MO Center= -7.0D-09, -8.7D-09, 3.9D-05, r^2= 9.4D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 75 0.739907 0.000004 2 I d 1 73 -0.000004 -0.739907 2 I d -1 + 70 0.246108 0.000001 2 I d 1 68 -0.000001 -0.246108 2 I d -1 + 8 -0.122213 0.000000 2 I s 7 -0.110698 0.000000 2 I s + 65 -0.084535 -0.000000 2 I d 1 63 0.000000 0.084535 2 I d -1 + + Vector 67 Occ=0.000000D+00 E= 2.920005D-01 + MO Center= 2.3D-04, -4.9D-04, 1.9D-02, r^2= 7.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 0.155884 0.588013 2 I d -1 37 -0.588011 0.155890 2 I d 1 + 75 0.265447 -0.323479 2 I d 1 73 0.323482 0.265443 2 I d -1 + 30 0.052269 0.197166 2 I d -1 32 -0.197166 0.052271 2 I d 1 + 70 0.089007 -0.108466 2 I d 1 68 0.108467 0.089006 2 I d -1 + 25 -0.018066 -0.068149 2 I d -1 27 0.068148 -0.018067 2 I d 1 + + Vector 68 Occ=0.000000D+00 E= 2.920005D-01 + MO Center= 4.4D-04, 3.2D-04, 9.3D-03, r^2= 3.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 0.608324 0.000182 2 I d -1 75 0.000189 -0.608324 2 I d 1 + 37 0.244759 -0.339402 2 I d 1 35 -0.339399 -0.244763 2 I d -1 + 68 0.203977 0.000061 2 I d -1 70 0.000063 -0.203977 2 I d 1 + 32 0.082070 -0.113805 2 I d 1 30 -0.113804 -0.082071 2 I d -1 + 63 -0.070503 -0.000021 2 I d -1 65 -0.000022 0.070503 2 I d 1 + + Vector 69 Occ=0.000000D+00 E= 3.171484D-01 + MO Center= -2.1D-04, -2.0D-04, 1.4D-03, r^2= 9.0D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 76 -0.558633 0.435553 2 I d 2 72 -0.435553 -0.558633 2 I d -2 + 71 -0.184557 0.143895 2 I d 2 67 -0.143894 -0.184556 2 I d -2 + 38 -0.029932 -0.206954 2 I d 2 34 -0.206954 0.029932 2 I d -2 + 66 0.063173 -0.049254 2 I d 2 62 0.049254 0.063173 2 I d -2 + 33 -0.009889 -0.068372 2 I d 2 29 -0.068372 0.009889 2 I d -2 + + Vector 70 Occ=0.000000D+00 E= 3.171484D-01 + MO Center= 1.4D-04, 2.6D-04, 1.4D-02, r^2= 9.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 38 0.008015 -0.708317 2 I d 2 34 -0.708317 -0.008015 2 I d -2 + 33 0.002648 -0.234008 2 I d 2 29 -0.234008 -0.002648 2 I d -2 + 76 0.182775 -0.101584 2 I d 2 72 0.101584 0.182775 2 I d -2 + 28 -0.000906 0.080100 2 I d 2 24 0.080100 0.000906 2 I d -2 + 71 0.060384 -0.033560 2 I d 2 67 0.033560 0.060384 2 I d -2 + + Vector 71 Occ=0.000000D+00 E= 3.208195D-01 + MO Center= -6.3D-12, -6.7D-12, 1.3D-05, r^2= 9.0D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 72 0.360972 0.647010 2 I d -2 76 -0.647010 0.360972 2 I d 2 + 67 0.121308 0.217434 2 I d -2 71 -0.217434 0.121308 2 I d 2 + 62 -0.042079 -0.075422 2 I d -2 66 0.075422 -0.042079 2 I d 2 + + Vector 72 Occ=0.000000D+00 E= 3.208195D-01 + MO Center= -1.2D-09, -1.2D-09, 1.5D-02, r^2= 1.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 34 -0.740857 0.007381 2 I d -2 38 0.007381 0.740856 2 I d 2 + 29 -0.248972 0.002481 2 I d -2 33 0.002481 0.248972 2 I d 2 + 24 0.086362 -0.000860 2 I d -2 28 -0.000860 -0.086362 2 I d 2 + + Vector 73 Occ=0.000000D+00 E= 4.745741D-01 + MO Center= -1.2D-11, 2.3D-11, 2.8D-06, r^2= 1.4D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 46 -1.112876 2.075591 2 I s 40 0.947845 -1.767797 1 H s + 45 -0.651940 1.215914 2 I s 74 -0.536268 1.000177 2 I d 0 + 61 0.523798 -0.976920 2 I pz 69 -0.136933 0.255390 2 I d 0 + 43 0.087255 -0.162736 2 I s 39 -0.069674 0.129947 1 H s + 58 0.065971 -0.123041 2 I pz 64 0.046651 -0.087007 2 I d 0 + + Vector 74 Occ=0.000000D+00 E= 4.745741D-01 + MO Center= 2.0D-08, -2.7D-08, -3.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 -2.355116 -0.000000 2 I s 2 2.005870 0.000000 1 H s + 7 -1.379664 -0.000000 2 I s 36 -1.134873 -0.000000 2 I d 0 + 23 1.108484 0.000000 2 I pz 31 -0.289784 -0.000000 2 I d 0 + 5 0.184652 0.000000 2 I s 1 -0.147447 -0.000000 1 H s + 20 0.139611 0.000000 2 I pz 26 0.098725 0.000000 2 I d 0 + + Vector 75 Occ=0.000000D+00 E= 8.168426D-01 + MO Center= -2.4D-08, -1.2D-08, -1.6D-06, r^2= 3.5D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 39 -1.240153 -0.636694 1 H s 40 1.233841 0.633453 1 H s + 74 0.420541 0.215906 2 I d 0 46 -0.414617 -0.212864 2 I s + 61 0.349064 0.179209 2 I pz 58 -0.188475 -0.096763 2 I pz + 69 0.126573 0.064982 2 I d 0 55 0.123664 0.063489 2 I pz + 45 -0.115248 -0.059168 2 I s 52 -0.052759 -0.027086 2 I pz + + Vector 76 Occ=0.000000D+00 E= 8.168426D-01 + MO Center= 2.9D-08, 9.8D-09, -1.3D+00, r^2= 2.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 1.394043 -0.000000 1 H s 2 -1.386949 0.000000 1 H s + 36 -0.472727 -0.000000 2 I d 0 8 0.466067 -0.000000 2 I s + 23 -0.392380 0.000000 2 I pz 20 0.211863 0.000000 2 I pz + 31 -0.142279 -0.000000 2 I d 0 17 -0.139010 0.000000 2 I pz + 7 0.129549 -0.000000 2 I s 14 0.059306 -0.000000 2 I pz + alpha - beta orbital overlaps ----------------------------- @@ -760,37 +1168,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.0052 (Exact = 0.0000) - - + + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 -27.000000 -27.000000 54.000000 + + 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 -0.251504 -0.125752 -0.125752 0.000000 + 1 0 0 1 -0.251507 -0.125754 -0.125754 0.000000 + + 2 2 0 0 -22.151304 -11.075652 -11.075652 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 -22.151304 -11.075652 -11.075652 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -18.173026 -13.773222 -13.773222 9.373418 + - 2 2 0 0 -22.151405 -11.075703 -11.075703 0.000000 - 2 1 1 0 -0.000001 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000001 0.000000 0.000000 0.000000 - 2 0 2 0 -22.151405 -11.075703 -11.075703 0.000000 - 2 0 1 1 -0.000001 0.000000 0.000000 0.000000 - 2 0 0 2 -18.173111 -13.773264 -13.773264 9.373418 - - - Parallel integral file used 4 records with 0 large values - - - Task times cpu: 50.9s wall: 57.8s + Parallel integral file used 3 records with 0 large values + Task times cpu: 18.0s wall: 18.5s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -801,12 +1209,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1605 1605 3.90e+04 3970 4400 0 0 713 -number of processes/call 1.07e+00 1.46e+00 1.02e+00 0.00e+00 0.00e+00 -bytes total: 3.89e+07 1.48e+07 2.28e+07 0.00e+00 0.00e+00 5.70e+03 -bytes remote: 7.56e+06 4.04e+06 2.72e+05 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1019464 bytes - +calls: 1479 1479 5.13e+04 3303 6901 0 0 509 +number of processes/call 1.24e+00 1.56e+00 2.22e+00 0.00e+00 0.00e+00 +bytes total: 4.39e+07 1.99e+07 2.90e+07 0.00e+00 0.00e+00 4.07e+03 +bytes remote: 2.41e+07 7.22e+06 1.75e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1396272 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -815,18 +1223,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 21 58 + maximum number of blocks 20 57 current total bytes 0 0 - maximum total bytes 10254296 22512760 - maximum total K-bytes 10255 22513 - maximum total M-bytes 11 23 - - + maximum total bytes 14252040 22610488 + maximum total K-bytes 14253 22611 + maximum total M-bytes 15 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 @@ -834,24 +1242,26 @@ 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 - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan , A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. S mith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 50.9s wall: 57.9s + Total times cpu: 18.0s wall: 19.6s diff --git a/QA/tests/o2_zora_so/o2_zora_so.out b/QA/tests/o2_zora_so/o2_zora_so.out index ac0c42928a..ec34c07853 100644 --- a/QA/tests/o2_zora_so/o2_zora_so.out +++ b/QA/tests/o2_zora_so/o2_zora_so.out @@ -1,5 +1,5 @@ - argument 1 = o2_zora_so.nw - + argument 1 = /home/edo/park/nwchem-6.8/QA/tests/o2_zora_so/o2_zora_so.nw + ============================== echo of input deck ============================== @@ -25,6 +25,7 @@ dft end driver + clear maxiter 100 end @@ -40,26 +41,26 @@ task sodft freq - - - Northwest Computational Chemistry Package (NWChem) 6.3 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2017 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 -------------- @@ -75,20 +76,20 @@ task sodft freq Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Wed Apr 23 13:04:59 2014 + hostname = lagrange + program = /home/edo/park/nwchem-6.8/bin/LINUX64/nwchem + date = Wed Sep 13 19:46:30 2017 - compiled = Wed_Apr_23_12:18:42_2014 - source = /home/niri/nwchem/nwchem-tddft-grad-merge - nwchem branch = Development - nwchem revision = 25498 - ga revision = 10472 - input = o2_zora_so.nw + compiled = Wed_Sep_13_17:54:28_2017 + source = /home/edo/park/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29434 + ga revision = N/A + input = /home/edo/park/nwchem-6.8/QA/tests/o2_zora_so/o2_zora_so.nw prefix = o2_zora_so. data base = ./o2_zora_so.db status = startup - nproc = 4 + nproc = 3 time left = -1s @@ -106,41 +107,41 @@ task sodft freq 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! - - - + + + 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 -0.60000000 2 O 8.0000 0.00000000 0.00000000 0.60000000 - + Atomic Mass ----------- - + O 15.994910 - + Effective nuclear repulsion energy (a.u.) 28.2227866133 @@ -149,15 +150,15 @@ task sodft freq X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + XYZ format geometry ------------------- 2 geometry O 0.00000000 0.00000000 -0.60000000 O 0.00000000 0.00000000 0.60000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -170,9 +171,6 @@ task sodft freq - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (spherical) @@ -182,12 +180,15 @@ task sodft freq * DZVP (DFT Orbital) on all atoms - - + + Deleted DRIVER restart files + + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -211,29 +212,29 @@ task sodft freq Energy Minimization ------------------- - + Using diagonal initial Hessian -------- 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 -0.60000000 2 O 8.0000 0.00000000 0.00000000 0.60000000 - + Atomic Mass ----------- - + O 15.994910 - + Effective nuclear repulsion energy (a.u.) 28.2227866133 @@ -242,12 +243,12 @@ task sodft freq X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) @@ -260,21 +261,21 @@ task sodft freq 1 S 4.95166880E+01 -0.245116 1 S 1.56664400E+01 -0.480285 1 S 5.17935990E+00 -0.335943 - + 2 S 1.06014410E+01 0.078806 2 S 9.42317000E-01 -0.567695 - + 3 S 2.77474600E-01 1.000000 - + 4 P 3.34241260E+01 0.017560 4 P 7.62217140E+00 0.107630 4 P 2.23820930E+00 0.323526 4 P 6.86730000E-01 0.483223 - + 5 P 1.93813500E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -284,8 +285,6 @@ task sodft freq O DZVP (DFT Orbital) 6 14 3s2p1d - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting Summary of "ao basis" -> "ao basis" (spherical) @@ -296,7 +295,7 @@ task sodft freq Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -311,10 +310,10 @@ task sodft freq Maximum number of iterations: 100 AO basis - number of functions: 28 number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -323,7 +322,7 @@ task sodft freq 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: xfine @@ -335,13 +334,13 @@ task sodft freq Grid pruning is: on Number of quadrature shells: 200 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 + 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. @@ -350,47 +349,48 @@ task sodft freq dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 + Schwarz screening/accCoul: 1.00D-10 Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + Performing ZORA calculations ---------------------------- - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -149.52590251 Read atomic ZORA corrections from ./o2_zora_so.zora_so dft_zora_read_so: failed to open ./o2_zora_so.zora_so + Forcing recalculation of ZORA corrections Generating atomic ZORA corrections ---------------------------------- - + Grid_pts file = ./o2_zora_so.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 1966 + Max. records in memory = 36 Max. recs in file = 305201 Wrote atomic ZORA corrections to ./o2_zora_so.zora_so - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -149.52590251 - + Non-variational initial energy ------------------------------ @@ -399,15 +399,15 @@ task sodft freq 2-e energy = 84.500888 HOMO = -0.200062 LUMO = -0.200062 + + Time prior to 1st pass: 0.8 - Time prior to 1st pass: 2.1 - - #quartets = 3.074D+03 #integrals = 2.184D+04 #direct = 0.0% #cached =100.0% + #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% Integral file = ./o2_zora_so.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 366 + Max. records in memory = 2 Max. records in file = 57227 No. of bits per label = 8 No. of bits per value = 64 @@ -415,280 +415,661 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.63 12630262 - Stack Space remaining (MW): 13.10 13099916 + Heap Space remaining (MW): 12.53 12531950 + Stack Space remaining (MW): 13.10 13099988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.4634204238 -1.79D+02 1.58D-02 1.95D-01 2.6 + d= 0,ls=0.0,diis 1 -150.4634219650 -1.79D+02 1.58D-02 1.95D-01 1.0 6.16D-03 1.95D-01 - d= 0,ls=0.0,diis 2 -150.4860154835 -2.26D-02 5.84D-03 9.21D-02 3.0 + d= 0,ls=0.0,diis 2 -150.4860181905 -2.26D-02 5.84D-03 9.21D-02 1.1 4.44D-03 9.21D-02 - d= 0,ls=0.0,diis 3 -150.5067261841 -2.07D-02 1.00D-03 7.64D-04 3.4 + d= 0,ls=0.0,diis 3 -150.5067289227 -2.07D-02 1.00D-03 7.64D-04 1.2 1.90D-04 7.64D-04 - d= 0,ls=0.0,diis 4 -150.5069496416 -2.23D-04 6.01D-05 3.59D-05 3.8 + d= 0,ls=0.0,diis 4 -150.5069524035 -2.23D-04 6.01D-05 3.59D-05 1.3 1.44D-04 3.59D-05 - d= 0,ls=0.0,diis 5 -150.5069616155 -1.20D-05 3.72D-05 9.10D-07 4.2 - 1.80D-05 9.10D-07 - d= 0,ls=0.0,diis 6 -150.5069619542 -3.39D-07 8.27D-07 1.16D-09 4.7 - 6.64D-07 1.16D-09 + d= 0,ls=0.0,diis 5 -150.5069619664 -9.56D-06 3.74D-05 9.15D-07 1.4 + 1.79D-05 9.15D-07 + d= 0,ls=0.0,diis 6 -150.5069623069 -3.41D-07 8.07D-07 1.14D-09 1.5 + 6.76D-07 1.14D-09 + zoraso: enough mem for repl - Total DFT energy = -150.506961954509 - One electron energy = -262.318777668476 - Coulomb energy = 100.592133413482 - Exchange-Corr. energy = -17.003104312833 - Nuclear repulsion energy = 28.222786613317 + Total SO-DFT energy = -150.506962307241 + One electron energy = -262.318779126961 + Coulomb energy = 100.592134917041 + Exchange-Corr. energy = -17.003104710638 + Nuclear repulsion energy = 28.222786613317 - Scaling correction = 0.059668198374 + Scaling correction = 0.059668197581 - Numeric. integr. density = 16.000000009949 - - Total iterative time = 3.1s + Numeric. integr. density = 15.999999997402 + Total iterative time = 0.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-1.932111D+01 + MO Center= 5.2D-14, 5.2D-14, -1.5D-05, r^2= 3.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 0.706032 0.000000 1 O s 15 0.706015 0.000000 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.932088D+01 + MO Center= 8.5D-14, 8.5D-14, 1.5D-05, r^2= 3.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 0.706043 0.000000 2 O s 1 -0.706025 0.000000 1 O s + + Vector 3 Occ=1.000000D+00 E=-1.928945D+01 + MO Center= 4.6D-22, 4.6D-22, -1.7D-19, r^2= 2.1D-14 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 -0.499162 -0.499649 1 O s 43 -0.499155 -0.499641 2 O s + + Vector 4 Occ=1.000000D+00 E=-1.928908D+01 + MO Center= -2.7D-22, -2.7D-22, 1.7D-19, r^2= 2.2D-14 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 43 -0.499177 -0.499671 2 O s 29 0.499170 0.499663 1 O s + Vector 5 Occ=1.000000D+00 E=-1.325391D+00 - MO Center= 2.3D-11, 3.2D-11, -5.5D-09, r^2= 1.3D-02 + MO Center= -4.1D-10, -4.1D-10, -1.2D-09, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 0.061190 0.365819 1 O s 16 0.061190 0.365819 2 O s - 3 -0.037633 -0.224985 1 O s 17 -0.037633 -0.224985 2 O s - 6 -0.032586 -0.194812 1 O pz 20 0.032586 0.194812 2 O pz - 1 -0.027587 -0.164926 1 O s 15 -0.027587 -0.164926 2 O s - + 2 0.370901 0.000000 1 O s 16 0.370901 0.000000 2 O s + 3 -0.228111 0.000000 1 O s 17 -0.228111 0.000000 2 O s + 6 -0.197518 -0.000000 1 O pz 20 0.197518 -0.000000 2 O pz + 1 -0.167218 -0.000000 1 O s 15 -0.167218 -0.000000 2 O s + Vector 6 Occ=1.000000D+00 E=-1.268235D+00 - MO Center= 3.8D-17, -1.6D-18, -1.8D-14, r^2= 4.1D-08 + MO Center= 1.2D-18, 1.2D-18, -1.9D-16, r^2= 3.3D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 30 -0.348644 0.000016 1 O s 44 -0.348644 0.000016 2 O s - 31 0.233144 -0.000011 1 O s 45 0.233144 -0.000011 2 O s - 34 0.211372 -0.000010 1 O pz 48 -0.211372 0.000010 2 O pz - 29 0.163135 -0.000007 1 O s 43 0.163135 -0.000007 2 O s - - Vector 7 Occ=1.000000D+00 E=-8.424658D-01 - MO Center= 9.9D-11, 1.6D-10, -4.4D-08, r^2= 1.3D-01 + 30 -0.246268 -0.246789 1 O s 44 -0.246268 -0.246789 2 O s + 31 0.164683 0.165032 1 O s 45 0.164683 0.165032 2 O s + 34 0.149304 0.149621 1 O pz 48 -0.149304 -0.149621 2 O pz + 29 0.115232 0.115476 1 O s 43 0.115232 0.115476 2 O s + 40 0.022239 0.022286 1 O d 0 54 0.022239 0.022286 2 O d 0 + + Vector 7 Occ=1.000000D+00 E=-8.424656D-01 + MO Center= -5.5D-11, -5.5D-11, -4.9D-09, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 0.147710 0.390049 1 O s 16 -0.147710 -0.390049 2 O s - 3 -0.144913 -0.382663 1 O s 17 0.144913 0.382663 2 O s - 15 0.063374 0.167347 2 O s 1 -0.063374 -0.167347 1 O s - - Vector 8 Occ=1.000000D+00 E=-7.541507D-01 - MO Center= -8.7D-16, 6.0D-17, -1.0D-12, r^2= 5.3D-07 + 2 -0.417081 -0.000000 1 O s 16 0.417081 0.000000 2 O s + 3 0.409183 -0.000000 1 O s 17 -0.409183 0.000000 2 O s + 1 0.178945 0.000000 1 O s 15 -0.178945 -0.000000 2 O s + 6 -0.147983 0.000000 1 O pz 20 -0.147983 -0.000000 2 O pz + 9 -0.031127 0.000000 1 O pz 23 -0.031127 0.000000 2 O pz + + Vector 8 Occ=1.000000D+00 E=-7.541506D-01 + MO Center= 1.2D-16, 1.2D-16, -5.7D-15, r^2= 3.1D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.411159 0.000019 1 O s 45 0.411159 -0.000019 2 O s - 30 0.398117 -0.000018 1 O s 44 -0.398117 0.000018 2 O s - 29 -0.174557 0.000008 1 O s 43 0.174557 -0.000008 2 O s - 34 0.158820 -0.000007 1 O pz 48 0.158820 -0.000007 2 O pz - - Vector 9 Occ=1.000000D+00 E=-5.750025D-01 - MO Center= 2.0D-09, 1.6D-10, -3.2D-07, r^2= 4.1D-01 + 31 0.290643 0.290825 1 O s 45 -0.290643 -0.290825 2 O s + 30 -0.281423 -0.281599 1 O s 44 0.281423 0.281599 2 O s + 29 0.123392 0.123469 1 O s 43 -0.123392 -0.123469 2 O s + 34 -0.112267 -0.112338 1 O pz 48 -0.112267 -0.112338 2 O pz + 37 -0.033575 -0.033596 1 O pz 51 -0.033575 -0.033596 2 O pz + + Vector 9 Occ=1.000000D+00 E=-5.750023D-01 + MO Center= -4.7D-10, -4.7D-10, -3.2D-09, r^2= 4.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -0.382814 -0.024783 1 O px 5 -0.024783 0.382814 1 O py - 18 -0.382814 -0.024783 2 O px 19 -0.024783 0.382814 2 O py - - Vector 10 Occ=1.000000D+00 E=-5.741567D-01 - MO Center= 2.0D-09, 3.5D-11, -3.1D-07, r^2= 4.1D-01 + 5 -0.271281 0.271233 1 O py 4 -0.271233 -0.271281 1 O px + 19 -0.271281 0.271233 2 O py 18 -0.271233 -0.271281 2 O px + 8 -0.083327 0.083313 1 O py 7 -0.083313 -0.083327 1 O px + 22 -0.083327 0.083313 2 O py 21 -0.083313 -0.083327 2 O px + + Vector 10 Occ=1.000000D+00 E=-5.741566D-01 + MO Center= -5.1D-10, -5.1D-10, -3.2D-09, r^2= 4.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 0.000000 0.383299 1 O py 4 0.383299 0.000000 1 O px - 19 0.000000 0.383298 2 O py 18 0.383298 0.000000 2 O px - - Vector 11 Occ=1.000000D+00 E=-5.571481D-01 - MO Center= -4.2D-10, -4.0D-10, 3.4D-08, r^2= 8.8D-02 + 4 0.271011 -0.271055 1 O px 5 0.271055 0.271011 1 O py + 18 0.271011 -0.271055 2 O px 19 0.271055 0.271011 2 O py + 7 0.083555 -0.083569 1 O px 8 0.083569 0.083555 1 O py + 21 0.083555 -0.083569 2 O px 22 0.083569 0.083555 2 O py + + Vector 11 Occ=1.000000D+00 E=-5.571486D-01 + MO Center= 1.5D-09, 1.5D-09, 4.9D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 0.149910 0.508455 1 O pz 20 -0.149910 -0.508455 2 O pz - 17 -0.074549 -0.252850 2 O s 3 -0.074549 -0.252850 1 O s - - Vector 12 Occ=1.000000D+00 E=-5.164065D-01 - MO Center= 2.4D-15, 3.8D-16, 2.5D-11, r^2= 6.6D-06 + 6 -0.530094 -0.000000 1 O pz 20 0.530094 0.000000 2 O pz + 17 0.263611 0.000000 2 O s 3 0.263611 -0.000000 1 O s + 23 0.148581 0.000000 2 O pz 9 -0.148581 -0.000000 1 O pz + 16 -0.124947 -0.000000 2 O s 2 -0.124947 -0.000000 1 O s + 15 0.063068 0.000000 2 O s 1 0.063068 0.000000 1 O s + + Vector 12 Occ=1.000000D+00 E=-5.164052D-01 + MO Center= -2.7D-15, -2.7D-15, 1.6D-13, r^2= 4.0D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.519637 0.000034 1 O pz 48 0.519637 -0.000034 2 O pz - 45 0.282300 -0.000018 2 O s 31 0.282299 -0.000018 1 O s - 51 0.157765 -0.000010 2 O pz 37 -0.157765 0.000010 1 O pz - - Vector 13 Occ=1.000000D+00 E=-4.730900D-01 - MO Center= 1.7D-15, -2.5D-15, 7.2D-14, r^2= 2.4D-08 + 34 -0.367446 -0.367434 1 O pz 48 0.367446 0.367434 2 O pz + 45 0.199620 0.199613 2 O s 31 0.199620 0.199613 1 O s + 51 0.111559 0.111556 2 O pz 37 -0.111559 -0.111556 1 O pz + 44 -0.088182 -0.088179 2 O s 30 -0.088182 -0.088179 1 O s + 43 0.047173 0.047171 2 O s 29 0.047173 0.047171 1 O s + + Vector 13 Occ=1.000000D+00 E=-4.730901D-01 + MO Center= 3.4D-15, 3.4D-15, 1.7D-14, r^2= 7.6D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 33 0.352086 -0.072760 1 O py 32 -0.072760 -0.352086 1 O px - 47 0.352086 -0.072760 2 O py 46 -0.072760 -0.352086 2 O px - - Vector 14 Occ=1.000000D+00 E=-4.723485D-01 - MO Center= 1.2D-17, 1.0D-17, 1.5D-18, r^2= 8.6D-13 + 33 0.000000 -0.359526 1 O py 32 -0.359526 0.000000 1 O px + 47 0.000000 -0.359526 2 O py 46 -0.359526 0.000000 2 O px + 36 0.000000 -0.141660 1 O py 35 -0.141660 0.000000 1 O px + 50 0.000000 -0.141660 2 O py 49 -0.141660 0.000000 2 O px + 53 -0.000000 0.027891 2 O d -1 55 -0.027891 0.000000 2 O d 1 + + Vector 14 Occ=1.000000D+00 E=-4.723484D-01 + MO Center= -9.3D-18, -9.3D-18, -2.6D-20, r^2= 8.5D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 32 -0.072798 0.351729 1 O px 33 0.351729 0.072798 1 O py - 46 -0.072798 0.351728 2 O px 47 0.351728 0.072798 2 O py - - Vector 15 Occ=1.000000D+00 E=-3.143013D-01 - MO Center= -3.8D-10, 2.6D-11, 3.1D-07, r^2= 4.8D-01 + 32 0.000004 0.359183 1 O px 33 0.359183 -0.000004 1 O py + 46 0.000004 0.359183 2 O px 47 0.359183 -0.000004 2 O py + 35 0.000002 0.142007 1 O px 36 0.142007 -0.000002 1 O py + 49 0.000002 0.142007 2 O px 50 0.142007 -0.000002 2 O py + 55 0.000000 0.027909 2 O d 1 53 -0.027909 0.000000 2 O d -1 + + Vector 15 Occ=1.000000D+00 E=-3.143025D-01 + MO Center= 1.1D-11, 1.1D-11, 3.1D-09, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 -0.441385 -0.002171 2 O px 19 -0.002171 0.441385 2 O py - 4 0.441385 0.002171 1 O px 5 0.002171 -0.441385 1 O py - 21 -0.222061 -0.001092 2 O px 22 -0.001092 0.222061 2 O py - 7 0.222061 0.001092 1 O px 8 0.001092 -0.222061 1 O py - - Vector 16 Occ=1.000000D+00 E=-3.132353D-01 - MO Center= -3.8D-10, 2.7D-11, 3.1D-07, r^2= 4.8D-01 + 19 -0.312131 0.312091 2 O py 18 -0.312091 -0.312131 2 O px + 5 0.312131 -0.312091 1 O py 4 0.312091 0.312131 1 O px + 22 -0.157033 0.157013 2 O py 21 -0.157013 -0.157033 2 O px + 8 0.157033 -0.157013 1 O py 7 0.157013 0.157033 1 O px + + Vector 16 Occ=1.000000D+00 E=-3.132351D-01 + MO Center= 1.1D-11, 1.1D-11, 3.1D-09, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 0.000000 -0.441027 2 O py 18 -0.441027 0.000000 2 O px - 5 0.000000 0.441026 1 O py 4 0.441026 0.000000 1 O px - 22 0.000000 -0.222869 2 O py 21 -0.222869 0.000000 2 O px - 8 0.000000 0.222869 1 O py 7 0.222869 0.000000 1 O px - - Vector 17 Occ=0.000000D+00 E=-1.209936D-01 - MO Center= 1.5D-17, 1.4D-17, -5.8D-14, r^2= 2.5D-07 + 18 0.311833 -0.311873 2 O px 19 0.311873 0.311833 2 O py + 4 -0.311833 0.311873 1 O px 5 -0.311873 -0.311833 1 O py + 21 0.157582 -0.157603 2 O px 22 0.157603 0.157582 2 O py + 7 -0.157582 0.157603 1 O px 8 -0.157603 -0.157582 1 O py + + Vector 17 Occ=0.000000D+00 E=-1.209929D-01 + MO Center= -1.6D-16, -1.6D-16, -4.9D-15, r^2= 7.4D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 47 0.401559 -0.091563 2 O py 46 -0.091563 -0.401559 2 O px - 33 -0.401559 0.091563 1 O py 32 0.091563 0.401559 1 O px - 50 0.277764 -0.063336 2 O py 49 -0.063336 -0.277764 2 O px - 36 -0.277764 0.063336 1 O py 35 0.063336 0.277764 1 O px - - Vector 18 Occ=0.000000D+00 E=-1.200838D-01 - MO Center= 2.0D-18, -1.3D-18, -1.1D-17, r^2= 1.4D-11 + 47 0.000000 0.411866 2 O py 46 0.411866 0.000000 2 O px + 33 -0.000000 -0.411866 1 O py 32 -0.411866 -0.000000 1 O px + 50 0.000000 0.284893 2 O py 49 0.284893 0.000000 2 O px + 36 -0.000000 -0.284893 1 O py 35 -0.284893 -0.000000 1 O px + + Vector 18 Occ=0.000000D+00 E=-1.200837D-01 + MO Center= 2.4D-20, 2.4D-20, 4.0D-21, r^2= 2.0D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 0.091536 -0.401112 2 O px 47 -0.401112 -0.091536 2 O py - 32 -0.091536 0.401112 1 O px 33 0.401112 0.091536 1 O py - 49 0.063581 -0.278614 2 O px 50 -0.278613 -0.063581 2 O py - 35 -0.063581 0.278613 1 O px 36 0.278613 0.063581 1 O py - - Vector 19 Occ=0.000000D+00 E= 1.726466D-01 - MO Center= -1.3D-10, 6.6D-11, 2.0D-08, r^2= 6.6D-01 + 46 -0.000010 0.411424 2 O px 47 0.411424 0.000010 2 O py + 32 0.000010 -0.411424 1 O px 33 -0.411424 -0.000010 1 O py + 49 -0.000007 0.285776 2 O px 50 0.285776 0.000007 2 O py + 35 0.000007 -0.285776 1 O px 36 -0.285776 -0.000007 1 O py + + Vector 19 Occ=0.000000D+00 E= 1.726467D-01 + MO Center= -1.8D-10, -1.8D-10, 3.1D-09, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.639060 0.935920 2 O s 3 -0.639060 -0.935920 1 O s - 23 -0.557524 -0.816509 2 O pz 9 -0.557524 -0.816509 1 O pz - 20 -0.275088 -0.402874 2 O pz 6 -0.275088 -0.402874 1 O pz - 2 0.129445 0.189575 1 O s 16 -0.129445 -0.189575 2 O s - + 17 -1.133289 0.000000 2 O s 3 1.133289 -0.000000 1 O s + 23 0.988696 -0.000000 2 O pz 9 0.988696 -0.000000 1 O pz + 6 0.487832 -0.000000 1 O pz 20 0.487832 -0.000000 2 O pz + 2 -0.229553 -0.000000 1 O s 16 0.229553 0.000000 2 O s + 1 0.102532 -0.000000 1 O s 15 -0.102532 -0.000000 2 O s + Vector 20 Occ=0.000000D+00 E= 2.078311D-01 - MO Center= -1.8D-15, 1.2D-16, 4.5D-14, r^2= 3.2D-06 + MO Center= 8.4D-15, 8.4D-15, -4.8D-15, r^2= 3.0D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 1.264381 -0.000106 2 O s 31 -1.264381 0.000106 1 O s - 51 -1.083247 0.000091 2 O pz 37 -1.083247 0.000091 1 O pz - 48 -0.438879 0.000037 2 O pz 34 -0.438879 0.000037 1 O pz - 30 0.220147 -0.000018 1 O s 44 -0.220146 0.000018 2 O s - - Vector 21 Occ=0.000000D+00 E= 4.519709D-01 - MO Center= -3.8D-11, 1.6D-10, -5.1D-07, r^2= 9.2D-01 + 45 -0.894094 -0.894011 2 O s 31 0.894094 0.894011 1 O s + 51 0.766007 0.765936 2 O pz 37 0.766007 0.765936 1 O pz + 34 0.310349 0.310320 1 O pz 48 0.310349 0.310320 2 O pz + 30 -0.155674 -0.155660 1 O s 44 0.155674 0.155660 2 O s + 29 0.076422 0.076415 1 O s 43 -0.076422 -0.076415 2 O s + + Vector 21 Occ=0.000000D+00 E= 4.519707D-01 + MO Center= -9.0D-10, -9.0D-10, -2.4D-08, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -0.708950 -0.943373 1 O pz 23 -0.708949 -0.943371 2 O pz - 17 0.681580 0.906952 2 O s 3 -0.681579 -0.906952 1 O s - 6 0.387184 0.515211 1 O pz 20 0.387184 0.515211 2 O pz - - Vector 22 Occ=0.000000D+00 E= 4.748760D-01 - MO Center= -2.8D-12, 7.7D-14, -3.6D-09, r^2= 7.3D-03 + 9 1.180065 0.000000 1 O pz 23 1.180065 0.000000 2 O pz + 17 -1.134507 -0.000000 2 O s 3 1.134507 0.000000 1 O s + 6 -0.644477 -0.000000 1 O pz 20 -0.644477 -0.000000 2 O pz + 26 -0.141726 -0.000000 2 O d 0 12 0.141726 0.000000 1 O d 0 + 16 -0.114758 -0.000000 2 O s 2 0.114758 0.000000 1 O s + + Vector 22 Occ=0.000000D+00 E= 4.748787D-01 + MO Center= 2.9D-11, 2.9D-11, -4.0D-11, r^2= 6.9D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 1.111170 -0.000023 1 O pz 51 1.111168 -0.000023 2 O pz - 45 -1.063817 0.000022 2 O s 31 1.063816 -0.000022 1 O s - 34 -0.670972 0.000014 1 O pz 48 -0.670972 0.000014 2 O pz - - Vector 23 Occ=0.000000D+00 E= 4.824170D-01 - MO Center= -4.0D-10, 9.9D-12, -5.3D-07, r^2= 1.0D+00 + 37 0.785875 0.785836 1 O pz 51 0.785875 0.785836 2 O pz + 45 -0.752386 -0.752349 2 O s 31 0.752386 0.752349 1 O s + 34 -0.474549 -0.474526 1 O pz 48 -0.474549 -0.474526 2 O pz + 54 -0.103786 -0.103781 2 O d 0 40 0.103786 0.103781 1 O d 0 + 44 -0.096540 -0.096536 2 O s 30 0.096540 0.096536 1 O s + + Vector 23 Occ=0.000000D+00 E= 4.824142D-01 + MO Center= 4.4D-09, 4.4D-09, -6.0D-09, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 -0.000613 0.445773 1 O py 7 -0.445773 -0.000613 1 O px - 22 -0.000613 0.445772 2 O py 21 -0.445772 -0.000613 2 O px - 5 0.000546 -0.396746 1 O py 4 0.396746 0.000546 1 O px - 19 0.000546 -0.396746 2 O py 18 0.396746 0.000546 2 O px - - Vector 24 Occ=0.000000D+00 E= 4.830497D-01 - MO Center= -4.0D-10, 1.1D-11, -5.4D-07, r^2= 1.1D+00 + 8 -0.315264 0.315270 1 O py 7 -0.315270 -0.315265 1 O px + 22 -0.315264 0.315270 2 O py 21 -0.315270 -0.315265 2 O px + 5 0.280590 -0.280595 1 O py 4 0.280595 0.280590 1 O px + 19 0.280590 -0.280595 2 O py 18 0.280595 0.280590 2 O px + 37 -0.062937 -0.062936 1 O pz 51 -0.062937 -0.062936 2 O pz + + Vector 24 Occ=0.000000D+00 E= 4.830498D-01 + MO Center= 4.4D-09, 4.4D-09, -6.1D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 0.447240 0.000000 1 O px 8 0.000000 0.447240 1 O py - 21 0.447239 0.000000 2 O px 22 0.000000 0.447239 2 O py - 4 -0.398372 0.000000 1 O px 5 0.000000 -0.398372 1 O py - 18 -0.398372 0.000000 2 O px 19 0.000000 -0.398372 2 O py - - Vector 25 Occ=0.000000D+00 E= 5.242778D-01 - MO Center= 5.4D-14, -1.9D-14, -8.6D-11, r^2= 6.3D-05 + 7 -0.316249 0.316244 1 O px 8 -0.316244 -0.316249 1 O py + 21 -0.316249 0.316244 2 O px 22 -0.316244 -0.316249 2 O py + 4 0.281694 -0.281689 1 O px 5 0.281689 0.281694 1 O py + 18 0.281694 -0.281689 2 O px 19 0.281689 0.281694 2 O py + 27 0.024099 -0.024099 2 O d 1 25 -0.024099 -0.024099 2 O d -1 + + Vector 25 Occ=0.000000D+00 E= 5.242783D-01 + MO Center= -7.6D-14, -7.6D-14, -6.5D-12, r^2= 1.7D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 36 0.339376 -0.280522 1 O py 35 -0.280522 -0.339376 1 O px - 50 0.339375 -0.280521 2 O py 49 -0.280521 -0.339375 2 O px - 33 -0.321052 0.265375 1 O py 32 0.265375 0.321052 1 O px - 47 -0.321051 0.265375 2 O py 46 0.265375 0.321051 2 O px - + 36 0.000000 -0.440303 1 O py 35 -0.440303 0.000000 1 O px + 50 0.000000 -0.440303 2 O py 49 -0.440303 0.000000 2 O px + 33 -0.000000 0.416530 1 O py 32 0.416530 -0.000000 1 O px + 47 -0.000000 0.416530 2 O py 46 0.416530 -0.000000 2 O px + 39 -0.000000 0.039941 1 O d -1 41 -0.039941 0.000000 1 O d 1 + Vector 26 Occ=0.000000D+00 E= 5.250196D-01 - MO Center= -1.0D-18, -1.4D-17, -1.1D-17, r^2= 1.1D-11 + MO Center= 5.6D-18, 5.6D-18, -2.0D-19, r^2= 7.9D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.280618 -0.339173 1 O px 36 -0.339172 -0.280617 1 O py - 49 0.280617 -0.339172 2 O px 50 -0.339171 -0.280617 2 O py - 32 -0.265692 0.321133 1 O px 33 0.321133 0.265692 1 O py - 46 -0.265692 0.321133 2 O px 47 0.321132 0.265692 2 O py - + 35 -0.000004 -0.440209 1 O px 36 -0.440209 0.000004 1 O py + 49 -0.000004 -0.440209 2 O px 50 -0.440209 0.000004 2 O py + 32 0.000004 0.416796 1 O px 33 0.416796 -0.000004 1 O py + 46 0.000004 0.416796 2 O px 47 0.416796 -0.000004 2 O py + 41 -0.000000 -0.040061 1 O d 1 39 0.040061 -0.000000 1 O d -1 + + Vector 27 Occ=0.000000D+00 E= 5.442182D-01 + MO Center= 1.9D-10, 1.9D-10, 1.9D-08, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 23 0.935797 -0.000000 2 O pz 9 -0.935797 -0.000000 1 O pz + 20 -0.446678 -0.000000 2 O pz 6 0.446678 0.000000 1 O pz + 3 0.313516 -0.000000 1 O s 17 0.313516 0.000000 2 O s + 12 0.066010 -0.000000 1 O d 0 26 0.066010 0.000000 2 O d 0 + + Vector 28 Occ=0.000000D+00 E= 5.520484D-01 + MO Center= 5.9D-14, 5.9D-14, -2.0D-13, r^2= 1.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 51 -0.660958 -0.660986 2 O pz 37 0.660958 0.660985 1 O pz + 48 0.319862 0.319876 2 O pz 34 -0.319862 -0.319875 1 O pz + 31 -0.205497 -0.205505 1 O s 45 -0.205497 -0.205505 2 O s + 40 -0.046433 -0.046435 1 O d 0 54 -0.046433 -0.046435 2 O d 0 + + Vector 29 Occ=0.000000D+00 E= 5.864249D-01 + MO Center= 6.2D-10, 6.2D-10, 6.0D-09, r^2= 1.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 0.610738 0.610689 2 O px 22 0.610691 -0.610737 2 O py + 7 -0.610738 -0.610689 1 O px 8 -0.610691 0.610737 1 O py + 18 -0.267946 -0.267925 2 O px 19 -0.267925 0.267946 2 O py + 4 0.267946 0.267925 1 O px 5 0.267925 -0.267946 1 O py + + Vector 30 Occ=0.000000D+00 E= 5.870349D-01 + MO Center= 6.2D-10, 6.2D-10, 6.0D-09, r^2= 1.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 22 0.610588 0.610638 2 O py 21 0.610636 -0.610590 2 O px + 8 -0.610588 -0.610638 1 O py 7 -0.610636 0.610590 1 O px + 19 -0.268231 -0.268252 2 O py 18 -0.268252 0.268231 2 O px + 5 0.268231 0.268252 1 O py 4 0.268252 -0.268231 1 O px + + Vector 31 Occ=0.000000D+00 E= 6.326217D-01 + MO Center= -2.7D-15, -2.7D-15, 3.1D-13, r^2= 5.3D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 49 -0.846553 -0.000000 2 O px 50 -0.000000 -0.846553 2 O py + 35 0.846553 0.000000 1 O px 36 0.000000 0.846553 1 O py + 46 0.410128 0.000000 2 O px 47 0.000000 0.410128 2 O py + 32 -0.410128 -0.000000 1 O px 33 -0.000000 -0.410128 1 O py + + Vector 32 Occ=0.000000D+00 E= 6.333303D-01 + MO Center= -1.4D-19, -1.4D-19, 2.0D-20, r^2= 6.5D-13 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 50 0.846283 -0.000001 2 O py 49 0.000001 0.846283 2 O px + 36 -0.846283 0.000001 1 O py 35 -0.000001 -0.846283 1 O px + 47 -0.410562 0.000001 2 O py 46 -0.000000 -0.410562 2 O px + 33 0.410562 -0.000001 1 O py 32 0.000000 0.410562 1 O px + + Vector 33 Occ=0.000000D+00 E= 8.844167D-01 + MO Center= -8.9D-09, -8.9D-09, -1.0D-09, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 1.026400 -0.000000 1 O s 16 1.026400 -0.000000 2 O s + 3 0.911455 -0.000000 1 O s 17 0.911455 -0.000000 2 O s + 12 -0.149034 0.000000 1 O d 0 26 -0.149034 0.000000 2 O d 0 + 15 -0.098764 0.000000 2 O s 1 -0.098764 0.000000 1 O s + 20 -0.093896 -0.000000 2 O pz 6 0.093896 0.000000 1 O pz + + Vector 34 Occ=0.000000D+00 E= 9.155133D-01 + MO Center= 5.0D-16, 5.0D-16, 1.9D-16, r^2= 8.5D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 30 -0.725962 -0.725997 1 O s 44 -0.725962 -0.725997 2 O s + 31 -0.644385 -0.644416 1 O s 45 -0.644385 -0.644416 2 O s + 40 0.108272 0.108277 1 O d 0 54 0.108272 0.108277 2 O d 0 + 34 -0.075361 -0.075365 1 O pz 48 0.075361 0.075365 2 O pz + 43 0.071055 0.071059 2 O s 29 0.071055 0.071059 1 O s + + Vector 35 Occ=0.000000D+00 E= 1.484830D+00 + MO Center= -3.0D-12, -3.0D-12, -4.6D-10, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 0.302597 -0.302799 1 O d -1 13 -0.302799 -0.302598 1 O d 1 + 25 -0.302597 0.302799 2 O d -1 27 0.302799 0.302598 2 O d 1 + 19 -0.086569 0.086627 2 O py 18 -0.086627 -0.086569 2 O px + 5 -0.086569 0.086627 1 O py 4 -0.086627 -0.086569 1 O px + + Vector 36 Occ=0.000000D+00 E= 1.484948D+00 + MO Center= -3.0D-12, -3.0D-12, -4.6D-10, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 13 -0.302791 0.302592 1 O d 1 11 0.302592 0.302791 1 O d -1 + 27 0.302791 -0.302592 2 O d 1 25 -0.302592 -0.302791 2 O d -1 + 18 -0.086714 0.086657 2 O px 19 -0.086657 -0.086714 2 O py + 4 -0.086714 0.086657 1 O px 5 -0.086657 -0.086714 1 O py + + Vector 37 Occ=0.000000D+00 E= 1.499118D+00 + MO Center= 1.0D-11, 1.0D-11, -1.5D-09, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 14 -0.000002 0.470812 1 O d 2 28 -0.000002 0.470812 2 O d 2 + 10 0.470807 0.000002 1 O d -2 24 0.470807 0.000002 2 O d -2 + + Vector 38 Occ=0.000000D+00 E= 1.499221D+00 + MO Center= 1.0D-11, 1.0D-11, -1.5D-09, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 0.470812 -0.000002 1 O d -2 24 0.470812 -0.000002 2 O d -2 + 14 -0.000002 -0.470807 1 O d 2 28 -0.000002 -0.470807 2 O d 2 + + Vector 39 Occ=0.000000D+00 E= 1.518710D+00 + MO Center= -6.4D-17, -6.4D-17, 7.1D-16, r^2= 9.2D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 39 0.000000 -0.427221 1 O d -1 41 0.427221 -0.000000 1 O d 1 + 53 -0.000000 0.427221 2 O d -1 55 -0.427221 0.000000 2 O d 1 + 47 -0.000000 0.133711 2 O py 46 0.133711 -0.000000 2 O px + 33 -0.000000 0.133711 1 O py 32 0.133711 -0.000000 1 O px + + Vector 40 Occ=0.000000D+00 E= 1.518843D+00 + MO Center= 2.7D-19, 2.7D-19, 8.3D-16, r^2= 9.9D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 0.000126 0.427209 1 O d 1 39 -0.427209 0.000126 1 O d -1 + 55 -0.000126 -0.427209 2 O d 1 53 0.427209 -0.000126 2 O d -1 + 46 0.000040 0.133849 2 O px 47 0.133849 -0.000040 2 O py + 32 0.000040 0.133849 1 O px 33 0.133849 -0.000040 1 O py + + Vector 41 Occ=0.000000D+00 E= 1.554172D+00 + MO Center= 1.4D-18, 1.4D-18, 1.7D-16, r^2= 4.8D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 38 0.333803 0.332020 1 O d -2 52 0.333803 0.332020 2 O d -2 + 42 0.332020 -0.333803 1 O d 2 56 0.332020 -0.333803 2 O d 2 + + Vector 42 Occ=0.000000D+00 E= 1.554276D+00 + MO Center= -3.4D-26, -3.3D-26, 5.0D-24, r^2= 5.1D-22 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 42 0.334288 -0.331531 1 O d 2 56 0.334288 -0.331531 2 O d 2 + 38 -0.331531 -0.334288 1 O d -2 52 -0.331531 -0.334288 2 O d -2 + + Vector 43 Occ=0.000000D+00 E= 1.595427D+00 + MO Center= -1.5D-10, -1.5D-10, 3.3D-09, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 3.249170 -0.000000 2 O s 3 -3.249170 0.000000 1 O s + 16 1.383712 -0.000000 2 O s 2 -1.383712 0.000000 1 O s + 23 -1.257671 0.000000 2 O pz 9 -1.257671 0.000000 1 O pz + 20 -0.109058 0.000000 2 O pz 6 -0.109058 0.000000 1 O pz + 26 -0.076360 -0.000000 2 O d 0 12 0.076360 0.000000 1 O d 0 + + Vector 44 Occ=0.000000D+00 E= 1.637797D+00 + MO Center= -3.6D-19, -3.7D-19, -7.7D-17, r^2= 3.6D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 -2.287317 -2.286493 2 O s 31 2.287317 2.286493 1 O s + 44 -0.981957 -0.981603 2 O s 30 0.981957 0.981603 1 O s + 51 0.880518 0.880201 2 O pz 37 0.880518 0.880201 1 O pz + 48 0.076480 0.076453 2 O pz 34 0.076480 0.076453 1 O pz + 54 0.052994 0.052975 2 O d 0 40 -0.052994 -0.052975 1 O d 0 + + Vector 45 Occ=0.000000D+00 E= 1.892024D+00 + MO Center= 3.2D-12, 3.3D-12, 1.5D-09, r^2= 5.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 -0.000004 0.535395 2 O d 2 14 0.000004 -0.535395 1 O d 2 + 24 0.535392 0.000004 2 O d -2 10 -0.535392 -0.000004 1 O d -2 + + Vector 46 Occ=0.000000D+00 E= 1.892140D+00 + MO Center= 3.2D-12, 3.3D-12, 1.5D-09, r^2= 5.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 -0.535395 0.000004 2 O d -2 10 0.535395 -0.000004 1 O d -2 + 28 0.000004 0.535392 2 O d 2 14 -0.000004 -0.535392 1 O d 2 + + Vector 47 Occ=0.000000D+00 E= 1.963150D+00 + MO Center= 1.4D-19, 1.4D-19, -6.7D-17, r^2= 1.5D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 56 -0.378532 0.378629 2 O d 2 42 0.378532 -0.378629 1 O d 2 + 52 -0.378629 -0.378532 2 O d -2 38 0.378629 0.378532 1 O d -2 + + Vector 48 Occ=0.000000D+00 E= 1.963267D+00 + MO Center= -6.6D-27, -6.6D-27, -4.5D-25, r^2= 2.0D-21 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 52 -0.378732 -0.378430 2 O d -2 38 0.378732 0.378430 1 O d -2 + 56 0.378429 -0.378731 2 O d 2 42 -0.378429 0.378731 1 O d 2 + + Vector 49 Occ=0.000000D+00 E= 2.350351D+00 + MO Center= -2.6D-10, -2.6D-10, -1.5D-08, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 0.734573 -0.000000 1 O d 0 26 0.734572 -0.000000 2 O d 0 + 16 0.608755 -0.000000 2 O s 2 0.608755 -0.000000 1 O s + 9 0.420964 -0.000000 1 O pz 23 -0.420964 0.000000 2 O pz + 20 0.344555 -0.000000 2 O pz 6 -0.344555 0.000000 1 O pz + 3 0.241751 -0.000000 1 O s 17 0.241751 0.000000 2 O s + + Vector 50 Occ=0.000000D+00 E= 2.388789D+00 + MO Center= 6.8D-16, 6.8D-16, -3.2D-17, r^2= 1.1D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 0.518744 0.518739 1 O d 0 54 0.518744 0.518739 2 O d 0 + 44 0.439664 0.439660 2 O s 30 0.439664 0.439660 1 O s + 37 0.294776 0.294774 1 O pz 51 -0.294776 -0.294774 2 O pz + 48 0.241202 0.241199 2 O pz 34 -0.241202 -0.241199 1 O pz + 31 0.173191 0.173189 1 O s 45 0.173191 0.173189 2 O s + + Vector 51 Occ=0.000000D+00 E= 2.434477D+00 + MO Center= -2.2D-10, -2.2D-10, 1.6D-08, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 2.291975 -0.000000 2 O s 3 -2.291975 0.000000 1 O s + 26 1.072801 -0.000000 2 O d 0 12 -1.072801 0.000000 1 O d 0 + 23 -0.979291 0.000000 2 O pz 9 -0.979291 0.000000 1 O pz + 6 -0.748030 0.000000 1 O pz 20 -0.748030 0.000000 2 O pz + 16 0.247115 -0.000000 2 O s 2 -0.247115 0.000000 1 O s + + Vector 52 Occ=0.000000D+00 E= 2.460045D+00 + MO Center= -2.9D-16, -2.9D-16, 1.7D-15, r^2= 7.8D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 1.609700 1.609687 2 O s 31 -1.609700 -1.609687 1 O s + 54 0.758412 0.758406 2 O d 0 40 -0.758412 -0.758406 1 O d 0 + 51 -0.686687 -0.686682 2 O pz 37 -0.686687 -0.686682 1 O pz + 34 -0.530938 -0.530934 1 O pz 48 -0.530938 -0.530934 2 O pz + 44 0.176124 0.176122 2 O s 30 -0.176124 -0.176122 1 O s + + Vector 53 Occ=0.000000D+00 E= 2.485020D+00 + MO Center= 1.2D-10, 1.2D-10, 5.6D-10, r^2= 6.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 27 0.503885 0.503596 2 O d 1 25 -0.503596 0.503885 2 O d -1 + 13 0.503885 0.503596 1 O d 1 11 -0.503596 0.503885 1 O d -1 + 7 -0.210159 -0.210038 1 O px 8 -0.210039 0.210159 1 O py + 21 0.210159 0.210038 2 O px 22 0.210039 -0.210159 2 O py + 4 -0.061792 -0.061757 1 O px 5 -0.061757 0.061792 1 O py + + Vector 54 Occ=0.000000D+00 E= 2.485123D+00 + MO Center= 1.2D-10, 1.2D-10, 5.6D-10, r^2= 6.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 25 0.503595 0.503885 2 O d -1 27 -0.503884 0.503595 2 O d 1 + 11 0.503595 0.503885 1 O d -1 13 -0.503884 0.503595 1 O d 1 + 8 0.210003 0.210124 1 O py 7 0.210124 -0.210003 1 O px + 22 -0.210003 -0.210124 2 O py 21 -0.210124 0.210003 2 O px + 5 0.061798 0.061834 1 O py 4 0.061834 -0.061798 1 O px + + Vector 55 Occ=0.000000D+00 E= 2.527709D+00 + MO Center= -2.0D-17, -2.0D-17, 1.0D-15, r^2= 7.2D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 55 0.712323 0.000000 2 O d 1 53 -0.000000 -0.712323 2 O d -1 + 41 0.712323 0.000000 1 O d 1 39 -0.000000 -0.712323 1 O d -1 + 35 -0.292897 -0.000000 1 O px 36 -0.000000 -0.292897 1 O py + 49 0.292897 0.000000 2 O px 50 0.000000 0.292897 2 O py + 32 -0.090618 -0.000000 1 O px 33 -0.000000 -0.090618 1 O py + + Vector 56 Occ=0.000000D+00 E= 2.527813D+00 + MO Center= -4.3D-19, -4.3D-19, 3.4D-18, r^2= 1.4D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 53 -0.712321 0.000103 2 O d -1 55 0.000102 0.712321 2 O d 1 + 39 -0.712321 0.000103 1 O d -1 41 0.000102 0.712321 1 O d 1 + 36 -0.292845 0.000042 1 O py 35 -0.000042 -0.292845 1 O px + 50 0.292845 -0.000042 2 O py 49 0.000042 0.292845 2 O px + 33 -0.090679 0.000013 1 O py 32 -0.000013 -0.090679 1 O px + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 4 5 6 4 + beta 1 2 3 4 5 6 4 5 6 1 overlap 1.060 0.311 0.296 0.275 0.275 0.341 0.085 0.085 0.085 0.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 3 15 16 17 18 19 20 + beta 19 6 18 4 15 16 17 18 19 20 overlap 0.016 0.023 0.016 0.000 1.060 0.311 0.296 0.275 0.275 0.341 alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 15 5 20 4 17 + beta 18 19 20 15 5 20 4 19 overlap 0.085 0.085 0.085 0.000 0.016 0.023 0.016 0.000 -------------------------- Expectation value of S2: -------------------------- = 2.0083 (Exact = 2.0000) - - + + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -8.999998 -7.000002 16.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000002 0.000000 0.000002 0.000000 - - 2 2 0 0 -7.455452 -4.310439 -3.145013 0.000000 + 0 0 0 0 -0.000000 -8.999996 -7.000004 16.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -7.455452 -4.310438 -3.145014 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 -7.455452 -4.310439 -3.145013 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.824550 -16.111001 -12.282879 20.569330 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.455452 -4.310438 -3.145014 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -7.824548 -16.110996 -12.282882 20.569330 + + Parallel integral file used 3 records with 0 large values - Parallel integral file used 4 records with 0 large values + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 16 + Alpha electrons : 9 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 28 + number of shells: 12 + 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: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 6.0 1454 + Grid pruning is: on + Number of quadrature shells: 200 + 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. - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -709,28 +1090,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -1.133836 0.000000 0.000000 0.035823 - 2 O 0.000000 0.000000 1.133836 0.000000 0.000000 -0.035823 - + 2 O 0.000000 0.000000 1.133836 -0.000000 -0.000000 -0.035823 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.12 | + | CPU | 0.00 | 0.02 | ---------------------------------------- - | WALL | 0.00 | 0.17 | + | WALL | 0.00 | 0.03 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -150.50696195 0.0D+00 0.03582 0.02068 0.00000 0.00000 8.3 +@ 0 -150.50696231 0.0D+00 0.03582 0.02068 0.00000 0.00000 3.0 - + NWChem DFT Module ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting + + Summary of "ao basis" -> "ao basis" (spherical) @@ -742,10 +1121,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Spin-Orbit DFT -------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -760,10 +1139,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 100 AO basis - number of functions: 28 number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -772,7 +1151,7 @@ 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: xfine @@ -784,13 +1163,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 200 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 + 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. @@ -799,270 +1178,598 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 + Schwarz screening/accCoul: 1.00D-10 Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + Performing ZORA calculations ---------------------------- - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -149.52590251 Read atomic ZORA corrections from ./o2_zora_so.zora_so + Forcing recalculation of ZORA corrections + Generating atomic ZORA corrections + ---------------------------------- + + + Grid_pts file = ./o2_zora_so.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 36 Max. recs in file = 305201 + + + Wrote atomic ZORA corrections to ./o2_zora_so.zora_so + Read molecular orbitals from ./o2_zora_so.movecs - Time prior to 1st pass: 6.2 + Time prior to 1st pass: 2.3 - #quartets = 3.074D+03 #integrals = 2.182D+04 #direct = 0.0% #cached =100.0% + #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% Integral file = ./o2_zora_so.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 368 + Max. records in memory = 2 Max. records in file = 57227 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./o2_zora_so.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 1966 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.63 12630262 - Stack Space remaining (MW): 13.10 13099916 + Heap Space remaining (MW): 12.53 12531950 + Stack Space remaining (MW): 13.10 13099988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.5057691956 -1.78D+02 1.52D-03 9.24D-03 6.7 - 1.38D-03 9.24D-03 - d= 0,ls=0.0,diis 2 -150.5070001110 -1.23D-03 5.48D-04 1.71D-04 7.1 - 2.69D-04 1.71D-04 - d= 0,ls=0.0,diis 3 -150.5070224005 -2.23D-05 1.83D-04 9.35D-05 7.5 - 1.41D-04 9.35D-05 - d= 0,ls=0.0,diis 4 -150.5070462641 -2.39D-05 1.57D-05 2.47D-07 8.0 - 6.29D-06 2.47D-07 - d= 0,ls=0.0,diis 5 -150.5070463407 -7.66D-08 2.78D-06 1.84D-08 8.4 - 2.77D-06 1.84D-08 + d= 0,ls=0.0,diis 1 -150.5055737170 -1.78D+02 1.51D-03 3.76D-03 2.4 + 1.38D-03 3.76D-03 + d= 0,ls=0.0,diis 2 -150.5069593511 -1.39D-03 5.39D-04 1.73D-04 2.5 + 2.65D-04 1.73D-04 + d= 0,ls=0.0,diis 3 -150.5069839039 -2.46D-05 1.67D-04 8.64D-05 2.7 + 1.36D-04 8.64D-05 + d= 0,ls=0.0,diis 4 -150.5070037418 -1.98D-05 1.04D-05 1.61D-07 2.8 + 5.74D-06 1.61D-07 + d= 0,ls=0.0,diis 5 -150.5070037888 -4.71D-08 2.56D-06 1.22D-08 2.9 + 1.87D-06 1.22D-08 + zoraso: enough mem for repl - Total DFT energy = -150.507046342326 - One electron energy = -260.408319003494 - Coulomb energy = 99.636505784906 - Exchange-Corr. energy = -16.962326466758 - Nuclear repulsion energy = 27.227093343021 + Total SO-DFT energy = -150.507003792299 + One electron energy = -260.408224055742 + Coulomb energy = 99.636458778559 + Exchange-Corr. energy = -16.962323338253 + Nuclear repulsion energy = 27.227084823136 - Scaling correction = 0.059679150217 + Scaling correction = 0.059676736794 - Numeric. integr. density = 16.000000012136 - - Total iterative time = 2.8s + Numeric. integr. density = 15.999999962563 + Total iterative time = 0.6s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-1.291793D+00 - MO Center= 4.9D-10, 4.9D-10, 9.4D-06, r^2= 2.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.932575D+01 + MO Center= -3.6D-14, -3.6D-14, 1.5D-03, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.263712 -0.264096 2 O s 2 -0.263697 -0.264082 1 O s - 17 0.169354 0.169601 2 O s 3 0.169344 0.169591 1 O s - 20 -0.130726 -0.130917 2 O pz 6 0.130726 0.130917 1 O pz - 15 0.118154 0.118326 2 O s 1 0.118149 0.118321 1 O s - + 15 0.706868 0.000000 2 O s 1 0.705220 0.000000 1 O s + + Vector 2 Occ=1.000000D+00 E=-1.932557D+01 + MO Center= 1.5D-13, 1.5D-13, -1.5D-03, r^2= 4.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 -0.706862 0.000000 1 O s 15 0.705213 0.000000 2 O s + + Vector 3 Occ=1.000000D+00 E=-1.929413D+01 + MO Center= 2.1D-23, 2.3D-23, 1.8D-17, r^2= 2.6D-14 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 43 0.499989 0.499516 2 O s 29 0.499322 0.498848 1 O s + + Vector 4 Occ=1.000000D+00 E=-1.929383D+01 + MO Center= -1.3D-23, -2.1D-23, -1.8D-17, r^2= 2.5D-14 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 0.499989 0.499518 1 O s 43 -0.499322 -0.498851 2 O s + + Vector 5 Occ=1.000000D+00 E=-1.291795D+00 + MO Center= -1.4D-11, -1.4D-11, 1.8D-07, r^2= 5.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 0.373207 -0.000000 2 O s 2 0.373207 -0.000000 1 O s + 17 -0.239671 0.000000 2 O s 3 -0.239671 0.000000 1 O s + 20 0.185007 0.000000 2 O pz 6 -0.185007 -0.000000 1 O pz + 15 -0.167214 0.000000 2 O s 1 -0.167214 0.000000 1 O s + Vector 6 Occ=1.000000D+00 E=-1.232744D+00 - MO Center= 3.8D-17, -3.8D-19, 1.3D-12, r^2= 4.3D-08 + MO Center= -4.7D-19, -5.0D-19, 1.3D-14, r^2= 3.4D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 44 0.350678 -0.000459 2 O s 30 0.350662 -0.000459 1 O s - 45 -0.245392 0.000321 2 O s 31 -0.245380 0.000321 1 O s - 48 0.198904 -0.000260 2 O pz 34 -0.198903 0.000260 1 O pz - 43 -0.163000 0.000213 2 O s 29 -0.162995 0.000213 1 O s - - Vector 7 Occ=1.000000D+00 E=-8.567000D-01 - MO Center= 3.9D-10, 3.9D-10, 8.8D-06, r^2= 5.2D-01 + 44 -0.248888 -0.247030 2 O s 30 -0.248888 -0.247030 1 O s + 45 0.174164 0.172864 2 O s 31 0.174164 0.172864 1 O s + 48 -0.141170 -0.140116 2 O pz 34 0.141170 0.140116 1 O pz + 43 0.115688 0.114824 2 O s 29 0.115688 0.114824 1 O s + 54 0.021284 0.021125 2 O d 0 40 0.021284 0.021125 1 O d 0 + + Vector 7 Occ=1.000000D+00 E=-8.567018D-01 + MO Center= -1.7D-11, -1.7D-11, 1.7D-07, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -0.294607 -0.301294 1 O s 16 0.294606 0.301292 2 O s - 3 0.284550 0.291008 1 O s 17 -0.284549 -0.291007 2 O s - 1 0.126160 0.129024 1 O s 15 -0.126158 -0.129022 2 O s - - Vector 8 Occ=1.000000D+00 E=-7.679648D-01 - MO Center= -8.7D-16, 3.0D-18, 6.0D-11, r^2= 3.6D-07 + 2 -0.421393 0.000000 1 O s 16 0.421393 -0.000000 2 O s + 3 0.407002 0.000000 1 O s 17 -0.407002 -0.000000 2 O s + 1 0.180452 0.000000 1 O s 15 -0.180452 -0.000000 2 O s + 20 -0.133998 0.000000 2 O pz 6 -0.133998 0.000000 1 O pz + 23 -0.027767 -0.000000 2 O pz 9 -0.027767 -0.000000 1 O pz + + Vector 8 Occ=1.000000D+00 E=-7.679651D-01 + MO Center= 7.6D-18, 7.6D-18, 3.3D-13, r^2= 2.0D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 -0.411656 0.000351 2 O s 31 0.411651 -0.000351 1 O s - 44 0.402116 -0.000343 2 O s 30 -0.402113 0.000343 1 O s - 29 0.176241 -0.000150 1 O s 43 -0.176241 0.000150 2 O s - - Vector 9 Occ=1.000000D+00 E=-5.613525D-01 - MO Center= 1.4D-09, 3.9D-09, 2.8D-05, r^2= 4.3D-01 + 45 -0.291629 -0.290531 2 O s 31 0.291629 0.290531 1 O s + 44 0.284874 0.283801 2 O s 30 -0.284874 -0.283801 1 O s + 29 0.124856 0.124386 1 O s 43 -0.124856 -0.124386 2 O s + 48 -0.102852 -0.102465 2 O pz 34 -0.102852 -0.102465 1 O pz + 51 -0.030485 -0.030370 2 O pz 37 -0.030485 -0.030370 1 O pz + + Vector 9 Occ=1.000000D+00 E=-5.613515D-01 + MO Center= -4.5D-11, -4.5D-11, 2.7D-07, r^2= 4.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 0.126106 0.362778 2 O px 19 0.362778 -0.126106 2 O py - 4 0.126092 0.362738 1 O px 5 0.362738 -0.126092 1 O py - - Vector 10 Occ=1.000000D+00 E=-5.605034D-01 - MO Center= 3.6D-09, 3.4D-12, 2.8D-05, r^2= 4.3D-01 + 18 0.271513 0.271617 2 O px 4 0.271513 0.271617 1 O px + 19 0.271617 -0.271512 2 O py 5 0.271617 -0.271512 1 O py + 21 0.086106 0.086139 2 O px 7 0.086105 0.086139 1 O px + 22 0.086139 -0.086105 2 O py 8 0.086138 -0.086105 1 O py + + Vector 10 Occ=1.000000D+00 E=-5.605067D-01 + MO Center= -5.0D-11, -5.0D-11, 2.7D-07, r^2= 4.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 0.000014 0.383745 2 O py 18 0.383745 -0.000014 2 O px - 5 0.000014 0.383703 1 O py 4 0.383703 -0.000014 1 O px - - Vector 11 Occ=1.000000D+00 E=-5.516185D-01 - MO Center= -4.2D-09, -3.8D-09, -1.3D-05, r^2= 5.7D-01 + 19 0.271388 0.271282 2 O py 5 0.271388 0.271281 1 O py + 18 0.271281 -0.271388 2 O px 4 0.271281 -0.271388 1 O px + 22 0.086387 0.086353 2 O py 8 0.086387 0.086353 1 O py + 21 0.086353 -0.086387 2 O px 7 0.086353 -0.086387 1 O px + + Vector 11 Occ=1.000000D+00 E=-5.516168D-01 + MO Center= 1.1D-10, 1.1D-10, -2.4D-07, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 20 -0.377626 -0.375461 2 O pz 6 0.377618 0.375453 1 O pz - 3 -0.178225 -0.177203 1 O s 17 -0.178203 -0.177182 2 O s - 23 -0.108732 -0.108109 2 O pz 9 0.108731 0.108108 1 O pz - - Vector 12 Occ=1.000000D+00 E=-5.123512D-01 - MO Center= 3.1D-16, -7.1D-17, -3.1D-09, r^2= 8.6D-06 + 20 0.532508 0.000000 2 O pz 6 -0.532508 -0.000000 1 O pz + 3 0.251311 0.000000 1 O s 17 0.251310 0.000000 2 O s + 23 0.153333 0.000000 2 O pz 9 -0.153333 -0.000000 1 O pz + 2 -0.121946 -0.000000 1 O s 16 -0.121946 -0.000000 2 O s + 1 0.061314 0.000000 1 O s 15 0.061313 0.000000 2 O s + + Vector 12 Occ=1.000000D+00 E=-5.123476D-01 + MO Center= 4.0D-18, 3.9D-18, -1.8D-11, r^2= 5.1D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 48 -0.522056 0.000743 2 O pz 34 0.522048 -0.000743 1 O pz - 31 -0.269920 0.000384 1 O s 45 -0.269886 0.000384 2 O s - 37 0.162668 -0.000232 1 O pz 51 -0.162668 0.000232 2 O pz - - Vector 13 Occ=1.000000D+00 E=-4.583454D-01 - MO Center= 1.2D-15, -1.0D-14, -1.2D-10, r^2= 3.8D-07 + 48 -0.369342 -0.368953 2 O pz 34 0.369342 0.368953 1 O pz + 31 -0.190952 -0.190751 1 O s 45 -0.190952 -0.190751 2 O s + 37 0.115089 0.114967 1 O pz 51 -0.115089 -0.114967 2 O pz + 30 0.086919 0.086827 1 O s 44 0.086918 0.086827 2 O s + 29 -0.046031 -0.045982 1 O s 43 -0.046031 -0.045982 2 O s + + Vector 13 Occ=1.000000D+00 E=-4.583429D-01 + MO Center= 1.0D-16, 1.0D-16, -2.9D-12, r^2= 9.7D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.254228 -0.253414 2 O px 47 0.253414 -0.254228 2 O py - 32 -0.254212 -0.253398 1 O px 33 0.253398 -0.254212 1 O py - - Vector 14 Occ=1.000000D+00 E=-4.576039D-01 - MO Center= 1.3D-17, 1.4D-17, -1.4D-16, r^2= 9.4D-13 + 46 -0.358946 0.000000 2 O px 32 -0.358946 0.000000 1 O px + 47 0.000000 -0.358945 2 O py 33 0.000000 -0.358945 1 O py + 49 -0.146744 0.000000 2 O px 35 -0.146744 0.000000 1 O px + 50 0.000000 -0.146744 2 O py 36 0.000000 -0.146744 1 O py + 41 0.026296 -0.000000 1 O d 1 55 -0.026296 0.000000 2 O d 1 + + Vector 14 Occ=1.000000D+00 E=-4.576053D-01 + MO Center= -4.5D-19, -4.5D-19, 2.6D-18, r^2= 8.4D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 47 -0.253168 -0.253975 2 O py 46 0.253975 -0.253168 2 O px - 33 -0.253152 -0.253959 1 O py 32 0.253959 -0.253152 1 O px - - Vector 15 Occ=1.000000D+00 E=-3.285019D-01 - MO Center= -4.3D-10, -6.9D-11, -2.8D-05, r^2= 4.9D-01 + 47 0.010045 0.358453 2 O py 33 0.010045 0.358453 1 O py + 46 -0.358452 0.010045 2 O px 32 -0.358452 0.010045 1 O px + 50 0.004121 0.147042 2 O py 36 0.004121 0.147042 1 O py + 49 -0.147042 0.004121 2 O px 35 -0.147042 0.004121 1 O px + 39 0.000737 0.026302 1 O d -1 53 -0.000737 -0.026302 2 O d -1 + + Vector 15 Occ=1.000000D+00 E=-3.285107D-01 + MO Center= 7.9D-12, 7.9D-12, -2.6D-07, r^2= 4.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -0.433895 -0.070146 1 O px 5 -0.070146 0.433895 1 O py - 19 0.070141 -0.433866 2 O py 18 0.433866 0.070141 2 O px - 7 -0.210100 -0.033966 1 O px 8 -0.033966 0.210100 1 O py - 22 0.033963 -0.210084 2 O py 21 0.210084 0.033963 2 O px - - Vector 16 Occ=1.000000D+00 E=-3.274468D-01 - MO Center= -3.8D-10, -2.2D-12, -2.8D-05, r^2= 4.9D-01 + 4 -0.310766 -0.310805 1 O px 18 0.310765 0.310805 2 O px + 5 -0.310804 0.310765 1 O py 19 0.310804 -0.310765 2 O py + 7 -0.150478 -0.150497 1 O px 21 0.150478 0.150497 2 O px + 8 -0.150496 0.150477 1 O py 22 0.150496 -0.150477 2 O py + + Vector 16 Occ=1.000000D+00 E=-3.274498D-01 + MO Center= 7.9D-12, 7.9D-12, -2.6D-07, r^2= 4.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -0.439176 0.000094 1 O px 5 -0.000094 -0.439176 1 O py - 19 0.000094 0.439146 2 O py 18 0.439146 -0.000094 2 O px - 7 -0.213605 0.000046 1 O px 8 -0.000046 -0.213605 1 O py - 22 0.000046 0.213589 2 O py 21 0.213589 -0.000046 2 O px - - Vector 17 Occ=0.000000D+00 E=-1.357763D-01 - MO Center= -6.4D-17, 1.3D-16, 6.9D-11, r^2= 2.7D-06 + 5 -0.310555 -0.310514 1 O py 19 0.310555 0.310514 2 O py + 4 -0.310514 0.310554 1 O px 18 0.310513 -0.310554 2 O px + 8 -0.151045 -0.151025 1 O py 22 0.151045 0.151025 2 O py + 7 -0.151025 0.151045 1 O px 21 0.151025 -0.151045 2 O px + + Vector 17 Occ=0.000000D+00 E=-1.357811D-01 + MO Center= -4.0D-18, -4.7D-18, 2.5D-12, r^2= 8.4D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 32 -0.289676 -0.291248 1 O px 33 0.291248 -0.289676 1 O py - 46 0.289668 0.291240 2 O px 47 -0.291239 0.289668 2 O py - 35 -0.192421 -0.193465 1 O px 36 0.193465 -0.192421 1 O py - 49 0.192412 0.193456 2 O px 50 -0.193456 0.192412 2 O py - - Vector 18 Occ=0.000000D+00 E=-1.348718D-01 - MO Center= 2.3D-18, 2.2D-18, 8.6D-16, r^2= 1.4D-11 + 32 0.410770 -0.000000 1 O px 46 -0.410770 0.000000 2 O px + 33 -0.000000 0.410769 1 O py 47 0.000000 -0.410769 2 O py + 35 0.272860 -0.000000 1 O px 49 -0.272860 0.000000 2 O px + 36 -0.000000 0.272859 1 O py 50 0.000000 -0.272859 2 O py + + Vector 18 Occ=0.000000D+00 E=-1.348731D-01 + MO Center= 1.5D-20, 1.5D-20, -5.7D-19, r^2= 8.3D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 33 0.290949 0.289367 1 O py 32 -0.289367 0.290949 1 O px - 47 -0.290941 -0.289359 2 O py 46 0.289359 -0.290941 2 O px - 36 0.194072 0.193017 1 O py 35 -0.193017 0.194072 1 O px - 50 -0.194063 -0.193008 2 O py 49 0.193008 -0.194063 2 O px - - Vector 19 Occ=0.000000D+00 E= 1.269026D-01 - MO Center= -1.1D-10, -1.1D-10, -5.0D-06, r^2= 8.6D-01 + 33 -0.008989 -0.410243 1 O py 47 0.008989 0.410243 2 O py + 32 0.410242 -0.008989 1 O px 46 -0.410242 0.008989 2 O px + 36 -0.005996 -0.273643 1 O py 50 0.005996 0.273643 2 O py + 35 0.273642 -0.005996 1 O px 49 -0.273642 0.005996 2 O px + + Vector 19 Occ=0.000000D+00 E= 1.268948D-01 + MO Center= 7.1D-12, 7.1D-12, -9.6D-08, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 0.646004 0.655271 1 O s 17 -0.646003 -0.655270 2 O s - 9 0.590606 0.599078 1 O pz 23 0.590603 0.599075 2 O pz - 6 0.384135 0.389645 1 O pz 20 0.384128 0.389639 2 O pz - 16 0.159202 0.161486 2 O s 2 -0.159198 -0.161482 1 O s - - Vector 20 Occ=0.000000D+00 E= 1.650400D-01 - MO Center= -2.8D-15, 7.1D-17, -1.2D-11, r^2= 3.7D-06 + 3 0.920163 0.000000 1 O s 17 -0.920163 -0.000000 2 O s + 9 0.841240 0.000000 1 O pz 23 0.841240 0.000000 2 O pz + 6 0.547171 0.000000 1 O pz 20 0.547171 0.000000 2 O pz + 16 0.226761 -0.000000 2 O s 2 -0.226761 0.000000 1 O s + 15 -0.096795 -0.000000 2 O s 1 0.096795 0.000000 1 O s + + Vector 20 Occ=0.000000D+00 E= 1.650335D-01 + MO Center= 3.1D-17, 3.1D-17, -7.9D-15, r^2= 3.4D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 1.034377 -0.001572 1 O s 45 -1.034375 0.001572 2 O s - 37 0.925389 -0.001406 1 O pz 51 0.925385 -0.001406 2 O pz - 34 0.509300 -0.000774 1 O pz 48 0.509292 -0.000774 2 O pz - 44 0.222748 -0.000338 2 O s 30 -0.222742 0.000338 1 O s - - Vector 21 Occ=0.000000D+00 E= 4.336369D-01 - MO Center= -2.6D-10, -2.5D-10, 4.8D-05, r^2= 1.4D+00 + 31 0.732119 0.730713 1 O s 45 -0.732119 -0.730713 2 O s + 37 0.654969 0.653712 1 O pz 51 0.654969 0.653712 2 O pz + 34 0.360484 0.359792 1 O pz 48 0.360484 0.359792 2 O pz + 44 0.157655 0.157352 2 O s 30 -0.157655 -0.157352 1 O s + 43 -0.073078 -0.072938 2 O s 29 0.073078 0.072938 1 O s + + Vector 21 Occ=0.000000D+00 E= 4.336349D-01 + MO Center= 3.9D-12, 3.9D-12, 9.6D-07, r^2= 2.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 23 0.889185 0.907402 2 O pz 9 0.889130 0.907347 1 O pz - 3 0.816518 0.833246 1 O s 17 -0.816489 -0.833217 2 O s - 20 -0.416116 -0.424641 2 O pz 6 -0.416093 -0.424617 1 O pz - - Vector 22 Occ=0.000000D+00 E= 4.523306D-01 - MO Center= -2.2D-13, 4.2D-15, 1.2D-08, r^2= 3.5D-04 + 23 1.270407 0.000000 2 O pz 9 1.270406 0.000000 1 O pz + 3 1.166587 0.000000 1 O s 17 -1.166587 -0.000000 2 O s + 20 -0.594515 -0.000000 2 O pz 6 -0.594515 -0.000000 1 O pz + 12 0.127481 0.000000 1 O d 0 26 -0.127481 -0.000000 2 O d 0 + 2 0.077911 0.000000 1 O s 16 -0.077911 -0.000000 2 O s + + Vector 22 Occ=0.000000D+00 E= 4.523293D-01 + MO Center= 2.0D-15, 2.0D-15, 1.1D-10, r^2= 3.3D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 51 -1.228766 -0.001618 2 O pz 37 -1.228682 -0.001618 1 O pz - 31 -1.133058 -0.001492 1 O s 45 1.133018 0.001492 2 O s - 48 0.621730 0.000819 2 O pz 34 0.621693 0.000819 1 O pz - - Vector 23 Occ=0.000000D+00 E= 4.849486D-01 - MO Center= -7.7D-10, -2.5D-10, 4.4D-05, r^2= 1.1D+00 + 51 -0.872058 -0.865629 2 O pz 37 -0.872057 -0.865628 1 O pz + 31 -0.804137 -0.798209 1 O s 45 0.804137 0.798209 2 O s + 48 0.441244 0.437991 2 O pz 34 0.441243 0.437990 1 O pz + 40 -0.094482 -0.093786 1 O d 0 54 0.094482 0.093786 2 O d 0 + 30 -0.069569 -0.069056 1 O s 44 0.069569 0.069056 2 O s + + Vector 23 Occ=0.000000D+00 E= 4.849467D-01 + MO Center= 5.6D-12, 5.4D-12, 4.5D-07, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 22 -0.143284 0.425434 2 O py 21 -0.425434 -0.143284 2 O px - 8 -0.143253 0.425344 1 O py 7 -0.425344 -0.143253 1 O px - 19 0.128692 -0.382109 2 O py 18 0.382109 0.128692 2 O px - 5 0.128680 -0.382074 1 O py 4 0.382074 0.128680 1 O px - - Vector 24 Occ=0.000000D+00 E= 4.856419D-01 - MO Center= -6.5D-10, 1.3D-11, 4.4D-05, r^2= 1.1D+00 + 22 0.311330 -0.323359 2 O py 8 0.311330 -0.323358 1 O py + 21 0.323356 0.311328 2 O px 7 0.323355 0.311327 1 O px + 19 -0.279642 0.290446 2 O py 5 -0.279642 0.290446 1 O py + 18 -0.290444 -0.279640 2 O px 4 -0.290443 -0.279639 1 O px + 11 -0.021297 0.022120 1 O d -1 25 0.021297 -0.022120 2 O d -1 + + Vector 24 Occ=0.000000D+00 E= 4.856405D-01 + MO Center= 5.5D-12, 5.4D-12, 4.5D-07, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 21 0.448894 -0.000012 2 O px 22 0.000012 0.448894 2 O py - 7 0.448798 -0.000012 1 O px 8 0.000012 0.448798 1 O py - 18 -0.403540 0.000011 2 O px 19 -0.000011 -0.403540 2 O py - 4 -0.403503 0.000011 1 O px 5 -0.000011 -0.403503 1 O py - - Vector 25 Occ=0.000000D+00 E= 5.282228D-01 - MO Center= -1.6D-14, -2.5D-14, 2.3D-09, r^2= 4.4D-05 + 21 0.321014 -0.313712 2 O px 7 0.321013 -0.313712 1 O px + 22 0.313710 0.321011 2 O py 8 0.313709 0.321010 1 O py + 18 -0.288597 0.282033 2 O px 4 -0.288597 0.282033 1 O px + 19 -0.282030 -0.288594 2 O py 5 -0.282030 -0.288594 1 O py + 13 0.022033 -0.021531 1 O d 1 27 -0.022033 0.021531 2 O d 1 + + Vector 25 Occ=0.000000D+00 E= 5.282227D-01 + MO Center= 1.6D-15, 1.6D-15, 4.9D-11, r^2= 9.9D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 0.315591 -0.308682 2 O py 49 -0.308682 -0.315591 2 O px - 36 0.315525 -0.308618 1 O py 35 -0.308618 -0.315525 1 O px - 47 -0.302323 0.295705 2 O py 46 0.295705 0.302323 2 O px - 33 -0.302296 0.295678 1 O py 32 0.295678 0.302296 1 O px - - Vector 26 Occ=0.000000D+00 E= 5.289907D-01 - MO Center= -1.7D-18, -1.6D-18, 8.4D-16, r^2= 9.3D-12 + 50 0.000000 -0.441410 2 O py 36 0.000000 -0.441409 1 O py + 49 -0.441406 0.000000 2 O px 35 -0.441405 0.000000 1 O px + 47 -0.000000 0.422880 2 O py 33 -0.000000 0.422879 1 O py + 46 0.422876 -0.000000 2 O px 32 0.422876 -0.000000 1 O px + 39 -0.000000 0.036559 1 O d -1 53 0.000000 -0.036559 2 O d -1 + + Vector 26 Occ=0.000000D+00 E= 5.289897D-01 + MO Center= 2.7D-19, 2.5D-19, 2.3D-17, r^2= 7.7D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 0.308604 -0.315515 2 O px 50 -0.315515 -0.308603 2 O py - 35 0.308539 -0.315450 1 O px 36 -0.315450 -0.308539 1 O py - 46 -0.295893 0.302519 2 O px 47 0.302519 0.295893 2 O py - 32 -0.295865 0.302492 1 O px 33 0.302492 0.295865 1 O py - + 49 0.441273 0.005034 2 O px 35 0.441272 0.005034 1 O px + 50 0.005034 -0.441269 2 O py 36 0.005034 -0.441268 1 O py + 46 -0.423123 -0.004827 2 O px 32 -0.423122 -0.004827 1 O px + 47 -0.004827 0.423119 2 O py 33 -0.004827 0.423119 1 O py + 41 0.036670 0.000418 1 O d 1 55 -0.036670 -0.000418 2 O d 1 + + Vector 27 Occ=0.000000D+00 E= 5.543480D-01 + MO Center= 8.1D-12, 8.1D-12, -8.7D-07, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 0.912404 -0.000000 1 O pz 23 -0.912403 0.000000 2 O pz + 6 -0.463443 0.000000 1 O pz 20 0.463443 -0.000000 2 O pz + 17 -0.325586 0.000000 2 O s 3 -0.325585 0.000000 1 O s + 26 -0.070358 0.000000 2 O d 0 12 -0.070357 0.000000 1 O d 0 + 16 -0.044460 -0.000000 2 O s 2 -0.044460 -0.000000 1 O s + + Vector 28 Occ=0.000000D+00 E= 5.626392D-01 + MO Center= -4.3D-15, -4.3D-15, -1.1D-10, r^2= 3.8D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 37 -0.644866 -0.643958 1 O pz 51 0.644865 0.643957 2 O pz + 34 0.332348 0.331880 1 O pz 48 -0.332348 -0.331880 2 O pz + 45 0.213784 0.213483 2 O s 31 0.213784 0.213483 1 O s + 54 0.049764 0.049694 2 O d 0 40 0.049764 0.049694 1 O d 0 + + Vector 29 Occ=0.000000D+00 E= 5.848725D-01 + MO Center= -4.4D-12, -4.4D-12, -4.4D-07, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 -0.598423 0.591856 1 O py 22 0.598423 -0.591856 2 O py + 7 -0.591852 -0.598419 1 O px 21 0.591852 0.598419 2 O px + 5 0.269134 -0.266181 1 O py 19 -0.269134 0.266180 2 O py + 4 0.266179 0.269132 1 O px 18 -0.266179 -0.269132 2 O px + + Vector 30 Occ=0.000000D+00 E= 5.854776D-01 + MO Center= -4.4D-12, -4.4D-12, -4.4D-07, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 -0.592392 0.597801 1 O px 21 0.592391 -0.597801 2 O px + 8 -0.597797 -0.592388 1 O py 22 0.597797 0.592387 2 O py + 4 0.266764 -0.269200 1 O px 18 -0.266763 0.269199 2 O px + 5 0.269198 0.266762 1 O py 19 -0.269197 -0.266761 2 O py + + Vector 31 Occ=0.000000D+00 E= 6.303819D-01 + MO Center= 2.2D-16, 2.2D-16, -3.2D-11, r^2= 7.9D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 36 -0.000000 0.825552 1 O py 50 0.000000 -0.825551 2 O py + 35 0.825546 -0.000000 1 O px 49 -0.825546 0.000000 2 O px + 33 0.000000 -0.409145 1 O py 47 -0.000000 0.409144 2 O py + 32 -0.409142 0.000000 1 O px 46 0.409142 -0.000000 2 O px + + Vector 32 Occ=0.000000D+00 E= 6.310859D-01 + MO Center= -7.4D-21, -7.8D-21, -1.0D-18, r^2= 2.6D-12 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 -0.825181 -0.013835 1 O px 49 0.825181 0.013835 2 O px + 36 -0.013835 0.825176 1 O py 50 0.013835 -0.825176 2 O py + 32 0.409517 0.006866 1 O px 46 -0.409516 -0.006866 2 O px + 33 0.006866 -0.409514 1 O py 47 -0.006866 0.409514 2 O py + + Vector 33 Occ=0.000000D+00 E= 8.889812D-01 + MO Center= -1.7D-11, -1.7D-11, 1.1D-08, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 1.030097 -0.000000 2 O s 2 1.030097 -0.000000 1 O s + 17 0.912264 -0.000000 2 O s 3 0.912263 -0.000000 1 O s + 26 -0.153290 -0.000000 2 O d 0 12 -0.153290 -0.000000 1 O d 0 + 1 -0.099618 0.000000 1 O s 15 -0.099618 0.000000 2 O s + 6 0.069022 0.000000 1 O pz 20 -0.069022 -0.000000 2 O pz + + Vector 34 Occ=0.000000D+00 E= 9.200954D-01 + MO Center= -1.1D-19, -1.1D-19, -1.7D-14, r^2= 5.0D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 44 0.732650 0.725380 2 O s 30 0.732650 0.725380 1 O s + 45 0.648535 0.642100 2 O s 31 0.648535 0.642099 1 O s + 54 -0.111815 -0.110705 2 O d 0 40 -0.111815 -0.110705 1 O d 0 + 29 -0.072019 -0.071304 1 O s 43 -0.072019 -0.071304 2 O s + 34 0.058422 0.057843 1 O pz 48 -0.058422 -0.057843 2 O pz + + Vector 35 Occ=0.000000D+00 E= 1.463743D+00 + MO Center= -1.9D-13, -1.9D-13, 3.7D-08, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 27 -0.304251 -0.305092 2 O d 1 25 0.305092 -0.304251 2 O d -1 + 13 0.304251 0.305092 1 O d 1 11 -0.305092 0.304251 1 O d -1 + 4 0.075321 0.075530 1 O px 5 0.075530 -0.075321 1 O py + 18 0.075321 0.075530 2 O px 19 0.075530 -0.075321 2 O py + + Vector 36 Occ=0.000000D+00 E= 1.463845D+00 + MO Center= -1.9D-13, -1.9D-13, 3.7D-08, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 25 0.305088 0.304244 2 O d -1 27 -0.304244 0.305088 2 O d 1 + 11 -0.305088 -0.304244 1 O d -1 13 0.304244 -0.305088 1 O d 1 + 5 0.075611 0.075401 1 O py 4 0.075401 -0.075611 1 O px + 19 0.075611 0.075401 2 O py 18 0.075401 -0.075611 2 O px + + Vector 37 Occ=0.000000D+00 E= 1.496492D+00 + MO Center= -4.3D-19, -4.7D-19, -2.8D-14, r^2= 7.9D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 55 -0.430108 0.000000 2 O d 1 53 -0.000000 0.430108 2 O d -1 + 41 0.430108 -0.000000 1 O d 1 39 0.000000 -0.430108 1 O d -1 + 32 0.117485 -0.000000 1 O px 33 -0.000000 0.117485 1 O py + 46 0.117485 -0.000000 2 O px 47 -0.000000 0.117485 2 O py + + Vector 38 Occ=0.000000D+00 E= 1.496608D+00 + MO Center= 1.7D-20, 3.5D-20, 6.3D-14, r^2= 9.7D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 53 0.349240 0.251028 2 O d -1 55 0.251028 -0.349240 2 O d 1 + 39 -0.349240 -0.251028 1 O d -1 41 -0.251028 0.349240 1 O d 1 + 33 0.095502 0.068646 1 O py 32 -0.068646 0.095502 1 O px + 47 0.095502 0.068646 2 O py 46 -0.068646 0.095502 2 O px + + Vector 39 Occ=0.000000D+00 E= 1.515818D+00 + MO Center= -5.2D-13, -3.0D-15, 1.3D-07, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 0.463918 -0.100362 2 O d 2 14 0.463918 -0.100362 1 O d 2 + 24 -0.100361 -0.463911 2 O d -2 10 -0.100361 -0.463910 1 O d -2 + + Vector 40 Occ=0.000000D+00 E= 1.515921D+00 + MO Center= -5.2D-13, -3.5D-15, 1.3D-07, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 0.100298 -0.463932 2 O d -2 10 0.100298 -0.463932 1 O d -2 + 28 -0.463925 -0.100296 2 O d 2 14 -0.463924 -0.100296 1 O d 2 + + Vector 41 Occ=0.000000D+00 E= 1.567108D+00 + MO Center= -8.7D-13, -8.8D-13, -9.0D-08, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 3.022308 -0.000000 1 O s 17 -3.022308 0.000000 2 O s + 2 1.361152 -0.000000 1 O s 16 -1.361152 0.000000 2 O s + 23 1.194759 -0.000000 2 O pz 9 1.194759 -0.000000 1 O pz + 12 -0.100869 -0.000000 1 O d 0 26 0.100869 0.000000 2 O d 0 + 6 0.082228 0.000000 1 O pz 20 0.082228 0.000000 2 O pz + + Vector 42 Occ=0.000000D+00 E= 1.571907D+00 + MO Center= -2.7D-19, -2.7D-19, -1.3D-14, r^2= 6.2D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 52 -0.335902 -0.335349 2 O d -2 38 -0.335901 -0.335349 1 O d -2 + 56 -0.335349 0.335901 2 O d 2 42 -0.335349 0.335901 1 O d 2 + + Vector 43 Occ=0.000000D+00 E= 1.572010D+00 + MO Center= -2.2D-25, -2.2D-25, 6.7D-24, r^2= 4.9D-22 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 56 -0.335661 0.335590 2 O d 2 42 -0.335661 0.335590 1 O d 2 + 52 0.335590 0.335661 2 O d -2 38 0.335590 0.335660 1 O d -2 + + Vector 44 Occ=0.000000D+00 E= 1.608796D+00 + MO Center= -1.8D-19, -1.8D-19, 1.7D-15, r^2= 3.1D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 2.125897 2.125191 1 O s 45 -2.125897 -2.125191 2 O s + 30 0.965495 0.965175 1 O s 44 -0.965495 -0.965175 2 O s + 51 0.835448 0.835171 2 O pz 37 0.835448 0.835171 1 O pz + 40 -0.071475 -0.071451 1 O d 0 54 0.071474 0.071451 2 O d 0 + 34 0.057021 0.057003 1 O pz 48 0.057021 0.057003 2 O pz + + Vector 45 Occ=0.000000D+00 E= 1.871777D+00 + MO Center= -3.8D-13, 1.8D-14, -1.3D-07, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 14 0.459536 -0.263874 1 O d 2 28 -0.459536 0.263873 2 O d 2 + 10 -0.263871 -0.459532 1 O d -2 24 0.263871 0.459532 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 1.871892D+00 + MO Center= -3.8D-13, 1.8D-14, -1.3D-07, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 0.263925 -0.459507 1 O d -2 24 -0.263924 0.459507 2 O d -2 + 14 -0.459502 -0.263922 1 O d 2 28 0.459502 0.263922 2 O d 2 + + Vector 47 Occ=0.000000D+00 E= 1.942421D+00 + MO Center= -4.9D-20, -4.8D-20, 6.0D-15, r^2= 1.6D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 42 -0.375163 0.374237 1 O d 2 56 0.375163 -0.374237 2 O d 2 + 38 -0.374236 -0.375163 1 O d -2 52 0.374236 0.375162 2 O d -2 + + Vector 48 Occ=0.000000D+00 E= 1.942537D+00 + MO Center= -5.8D-27, -6.5D-27, -2.1D-25, r^2= 1.8D-21 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 38 -0.371661 -0.377715 1 O d -2 52 0.371660 0.377715 2 O d -2 + 42 0.377715 -0.371660 1 O d 2 56 -0.377715 0.371660 2 O d 2 + + Vector 49 Occ=0.000000D+00 E= 2.268818D+00 + MO Center= -8.6D-13, -8.6D-13, 4.1D-07, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 0.706992 0.000000 2 O d 0 12 0.706991 0.000000 1 O d 0 + 16 0.562528 0.000000 2 O s 2 0.562528 0.000000 1 O s + 23 -0.389232 -0.000000 2 O pz 9 0.389231 0.000000 1 O pz + 6 -0.346034 -0.000000 1 O pz 20 0.346033 0.000000 2 O pz + 17 0.223163 0.000000 2 O s 3 0.223161 0.000000 1 O s + + Vector 50 Occ=0.000000D+00 E= 2.306770D+00 + MO Center= -2.0D-18, -2.0D-18, -8.0D-15, r^2= 8.4D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 -0.499394 -0.498963 2 O d 0 40 -0.499393 -0.498963 1 O d 0 + 44 -0.407652 -0.407300 2 O s 30 -0.407652 -0.407300 1 O s + 51 0.272558 0.272323 2 O pz 37 -0.272558 -0.272323 1 O pz + 34 0.242547 0.242338 1 O pz 48 -0.242547 -0.242338 2 O pz + 45 -0.160348 -0.160209 2 O s 31 -0.160347 -0.160208 1 O s + + Vector 51 Occ=0.000000D+00 E= 2.427468D+00 + MO Center= 4.8D-11, 4.8D-11, -4.4D-07, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 2.301109 0.000000 1 O s 17 -2.301108 -0.000000 2 O s + 12 1.070625 0.000000 1 O d 0 26 -1.070625 -0.000000 2 O d 0 + 9 1.017987 0.000000 1 O pz 23 1.017986 0.000000 2 O pz + 20 0.672874 0.000000 2 O pz 6 0.672874 0.000000 1 O pz + 2 0.365384 -0.000000 1 O s 16 -0.365384 -0.000000 2 O s + + Vector 52 Occ=0.000000D+00 E= 2.445367D+00 + MO Center= -2.4D-11, -2.4D-11, -4.4D-08, r^2= 6.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 -0.485658 0.486223 1 O d -1 25 -0.485658 0.486223 2 O d -1 + 13 0.486220 0.485654 1 O d 1 27 0.486220 0.485654 2 O d 1 + 22 0.197402 -0.197632 2 O py 8 -0.197402 0.197632 1 O py + 21 0.197630 0.197401 2 O px 7 -0.197630 -0.197401 1 O px + 19 0.043763 -0.043814 2 O py 5 -0.043763 0.043814 1 O py + + Vector 53 Occ=0.000000D+00 E= 2.445456D+00 + MO Center= -2.4D-11, -2.4D-11, -4.4D-08, r^2= 6.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 13 -0.486226 0.485654 1 O d 1 27 -0.486226 0.485654 2 O d 1 + 11 0.485651 0.486223 1 O d -1 25 0.485651 0.486223 2 O d -1 + 21 -0.197606 0.197374 2 O px 7 0.197606 -0.197374 1 O px + 22 -0.197373 -0.197605 2 O py 8 0.197373 0.197605 1 O py + 18 -0.043846 0.043794 2 O px 4 0.043846 -0.043794 1 O px + + Vector 54 Occ=0.000000D+00 E= 2.453424D+00 + MO Center= -2.1D-18, -2.1D-18, 1.8D-13, r^2= 6.5D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 -1.616872 -1.621446 1 O s 45 1.616872 1.621446 2 O s + 40 -0.755727 -0.757865 1 O d 0 54 0.755726 0.757864 2 O d 0 + 37 -0.713944 -0.715963 1 O pz 51 -0.713944 -0.715963 2 O pz + 48 -0.477184 -0.478534 2 O pz 34 -0.477184 -0.478534 1 O pz + 30 -0.261014 -0.261753 1 O s 44 0.261014 0.261752 2 O s + + Vector 55 Occ=0.000000D+00 E= 2.487624D+00 + MO Center= 1.2D-18, 1.1D-18, -8.3D-14, r^2= 7.4D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 39 0.000000 -0.687185 1 O d -1 53 0.000000 -0.687185 2 O d -1 + 41 0.687180 -0.000000 1 O d 1 55 0.687180 -0.000000 2 O d 1 + 50 -0.000000 0.275520 2 O py 36 0.000000 -0.275520 1 O py + 49 0.275519 -0.000000 2 O px 35 -0.275519 0.000000 1 O px + 47 -0.000000 0.064792 2 O py 33 0.000000 -0.064792 1 O py + + Vector 56 Occ=0.000000D+00 E= 2.487713D+00 + MO Center= 9.3D-20, 9.8D-20, -4.1D-16, r^2= 1.8D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 -0.686203 -0.036705 1 O d 1 55 -0.686203 -0.036705 2 O d 1 + 39 0.036705 -0.686198 1 O d -1 53 0.036705 -0.686198 2 O d -1 + 49 -0.275088 -0.014715 2 O px 35 0.275088 0.014715 1 O px + 50 -0.014715 0.275086 2 O py 36 0.014715 -0.275086 1 O py + 46 -0.064745 -0.003463 2 O px 32 0.064745 0.003463 1 O px + alpha - beta orbital overlaps ----------------------------- @@ -1074,81 +1781,79 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 11 12 13 14 15 16 17 18 19 20 - beta 5 6 4 5 15 16 17 4 5 20 + beta 19 6 18 3 15 16 17 18 19 20 overlap 0.015 0.022 0.015 0.000 1.060 0.315 0.294 0.275 0.275 0.334 alpha 21 22 23 24 25 26 27 28 - beta 4 5 20 15 5 20 4 5 + beta 18 19 20 15 5 20 4 16 overlap 0.087 0.087 0.087 0.000 0.015 0.022 0.015 0.000 -------------------------- Expectation value of S2: -------------------------- = 2.0089 (Exact = 2.0000) - - + + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -8.999998 -7.000002 16.000000 - + 0 0 0 0 -0.000000 -8.999996 -7.000004 16.000000 + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000157 -0.000024 -0.000133 0.000000 - - 2 2 0 0 -7.521751 -4.333554 -3.188197 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 0 1 -0.000001 -0.000000 -0.000001 0.000000 + + 2 2 0 0 -7.521760 -4.333549 -3.188211 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 -7.521751 -4.333554 -3.188197 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.764603 -16.918399 -12.947481 22.101278 + 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 + 2 0 2 0 -7.521760 -4.333549 -3.188211 0.000000 + 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -7.764642 -16.918403 -12.947530 22.101291 + - - Parallel integral file used 4 records with 0 large values + Parallel integral file used 3 records with 0 large values Line search: - step= 1.00 grad=-3.0D-03 hess= 2.9D-03 energy= -150.507046 mode=downhill - new step= 0.51 predicted energy= -150.507726 + step= 1.00 grad=-3.0D-03 hess= 2.9D-03 energy= -150.507004 mode=downhill + new step= 0.51 predicted energy= -150.507716 -------- 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 -0.61129174 - 2 O 8.0000 0.00000000 0.00000000 0.61129174 - + 1 O 8.0000 -0.00000000 -0.00000000 -0.61112645 + 2 O 8.0000 0.00000000 0.00000000 0.61112645 + Atomic Mass ----------- - + O 15.994910 + - - Effective nuclear repulsion energy (a.u.) 27.7014573047 + Effective nuclear repulsion energy (a.u.) 27.7089494329 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - + 0.0000000000 -0.0000000000 0.0000000000 + + NWChem DFT Module ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting + + Summary of "ao basis" -> "ao basis" (spherical) @@ -1160,10 +1865,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Spin-Orbit DFT -------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1178,10 +1883,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 100 AO basis - number of functions: 28 number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -1190,7 +1895,7 @@ 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: xfine @@ -1202,13 +1907,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 200 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 + 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. @@ -1217,271 +1922,598 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 + Schwarz screening/accCoul: 1.00D-10 Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + Performing ZORA calculations ---------------------------- - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -149.52590251 Read atomic ZORA corrections from ./o2_zora_so.zora_so + Forcing recalculation of ZORA corrections + Generating atomic ZORA corrections + ---------------------------------- + + + Grid_pts file = ./o2_zora_so.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 36 Max. recs in file = 305191 + + + Wrote atomic ZORA corrections to ./o2_zora_so.zora_so + Read molecular orbitals from ./o2_zora_so.movecs - Time prior to 1st pass: 9.0 + Time prior to 1st pass: 3.5 - #quartets = 3.074D+03 #integrals = 2.183D+04 #direct = 0.0% #cached =100.0% + #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% Integral file = ./o2_zora_so.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 366 + Max. records in memory = 2 Max. records in file = 57227 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./o2_zora_so.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 1956 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.63 12630262 - Stack Space remaining (MW): 13.10 13099916 + Heap Space remaining (MW): 12.53 12531950 + Stack Space remaining (MW): 13.10 13099988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.5073601372 -1.78D+02 7.19D-04 8.75D-04 9.5 - 6.62D-04 8.75D-04 - d= 0,ls=0.0,diis 2 -150.5076762114 -3.16D-04 2.60D-04 3.92D-05 10.0 - 1.28D-04 3.92D-05 - d= 0,ls=0.0,diis 3 -150.5076839600 -7.75D-06 8.22D-05 2.09D-05 10.4 - 6.89D-05 2.09D-05 - d= 0,ls=0.0,diis 4 -150.5076884216 -4.46D-06 1.36D-05 1.56D-06 10.8 - 2.11D-05 1.56D-06 - d= 0,ls=0.0,diis 5 -150.5076886499 -2.28D-07 5.52D-06 3.14D-07 11.3 - 6.77D-06 3.14D-07 + d= 0,ls=0.0,diis 1 -150.5073299973 -1.78D+02 7.31D-04 9.03D-04 3.6 + 6.73D-04 9.03D-04 + d= 0,ls=0.0,diis 2 -150.5076562720 -3.26D-04 2.64D-04 4.04D-05 3.7 + 1.29D-04 4.04D-05 + d= 0,ls=0.0,diis 3 -150.5076619238 -5.65D-06 8.27D-05 2.07D-05 3.9 + 6.56D-05 2.07D-05 + d= 0,ls=0.0,diis 4 -150.5076666572 -4.73D-06 4.76D-06 2.77D-08 4.0 + 2.79D-06 2.77D-08 + d= 0,ls=0.0,diis 5 -150.5076666660 -8.79D-09 1.34D-06 3.31D-09 4.1 + 1.48D-06 3.31D-09 + zoraso: enough mem for repl - Total DFT energy = -150.507688708963 - One electron energy = -261.320465729297 - Coulomb energy = 100.092953412501 - Exchange-Corr. energy = -16.981633696883 - Nuclear repulsion energy = 27.701457304716 + Total SO-DFT energy = -150.507666665737 + One electron energy = -261.334804081392 + Coulomb energy = 100.100122599409 + Exchange-Corr. energy = -16.981934616617 + Nuclear repulsion energy = 27.708949432863 - Scaling correction = 0.059673789717 + Scaling correction = 0.059672399789 - Numeric. integr. density = 16.000000010527 - - Total iterative time = 2.8s + Numeric. integr. density = 16.000000000927 + Total iterative time = 0.7s + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-1.307695D+00 - MO Center= 2.5D-10, 2.5D-10, -3.8D-07, r^2= 1.3D-01 + + Vector 1 Occ=1.000000D+00 E=-1.932347D+01 + MO Center= 1.8D-14, 1.8D-14, -8.3D-02, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -0.197074 -0.315631 1 O s 16 -0.197073 -0.315630 2 O s - 3 0.123990 0.198581 1 O s 17 0.123989 0.198580 2 O s - 6 0.101205 0.162089 1 O pz 20 -0.101205 -0.162089 2 O pz - 1 0.088539 0.141804 1 O s 15 0.088539 0.141803 2 O s - - Vector 6 Occ=1.000000D+00 E=-1.249541D+00 - MO Center= 2.5D-17, 8.3D-20, -1.1D-13, r^2= 4.2D-08 + 1 0.752242 0.000000 1 O s 15 0.656584 -0.000000 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.932327D+01 + MO Center= 8.1D-14, 8.1D-14, 8.3D-02, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 30 -0.349687 -0.000114 1 O s 44 -0.349686 -0.000114 2 O s - 31 0.239492 0.000078 1 O s 45 0.239491 0.000078 2 O s - 34 0.204974 0.000067 1 O pz 48 -0.204974 -0.000067 2 O pz - 29 0.163018 0.000053 1 O s 43 0.163017 0.000053 2 O s - - Vector 7 Occ=1.000000D+00 E=-8.498562D-01 - MO Center= 3.4D-10, 3.6D-10, -7.9D-07, r^2= 4.7D-01 + 15 0.752243 -0.000000 2 O s 1 -0.656585 0.000000 1 O s + + Vector 3 Occ=1.000000D+00 E=-1.929183D+01 + MO Center= 6.2D-23, 6.3D-23, -1.0D-15, r^2= 2.3D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.281431 -0.310961 2 O s 2 0.281431 0.310961 1 O s - 3 -0.273835 -0.302567 1 O s 17 0.273835 0.302567 2 O s - 15 0.120613 0.133268 2 O s 1 -0.120613 -0.133268 1 O s - - Vector 8 Occ=1.000000D+00 E=-7.613079D-01 - MO Center= -9.7D-16, 5.8D-18, -5.4D-12, r^2= 4.3D-07 + 29 0.518825 0.519248 1 O s 43 0.478787 0.479177 2 O s + + Vector 4 Occ=1.000000D+00 E=-1.929149D+01 + MO Center= -3.5D-23, -3.5D-23, 1.0D-15, r^2= 2.4D-14 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.411479 0.000121 1 O s 45 -0.411479 -0.000121 2 O s - 30 -0.400255 -0.000118 1 O s 44 0.400255 0.000118 2 O s - 29 0.175443 0.000052 1 O s 43 -0.175443 -0.000052 2 O s - 34 -0.151741 -0.000045 1 O pz 48 -0.151738 -0.000045 2 O pz - - Vector 9 Occ=1.000000D+00 E=-5.677807D-01 - MO Center= 1.2D-09, -3.8D-10, -2.1D-06, r^2= 4.2D-01 + 43 -0.518813 -0.519277 2 O s 29 0.478778 0.479206 1 O s + + Vector 5 Occ=1.000000D+00 E=-1.307952D+00 + MO Center= -5.8D-11, -5.8D-11, -1.1D-05, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 5 0.116220 0.365810 1 O py 4 -0.365810 0.116220 1 O px - 19 0.116219 0.365807 2 O py 18 -0.365806 0.116219 2 O px - - Vector 10 Occ=1.000000D+00 E=-5.669333D-01 - MO Center= 2.3D-09, 7.6D-12, -2.1D-06, r^2= 4.2D-01 + 2 0.372088 -0.000000 1 O s 16 0.372077 -0.000000 2 O s + 3 -0.234027 0.000000 1 O s 17 -0.234018 0.000000 2 O s + 6 -0.191187 -0.000000 1 O pz 20 0.191187 0.000000 2 O pz + 1 -0.167177 0.000000 1 O s 15 -0.167172 0.000000 2 O s + + Vector 6 Occ=1.000000D+00 E=-1.249818D+00 + MO Center= -1.9D-18, -1.9D-18, -8.3D-13, r^2= 3.3D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -0.383506 -0.000038 1 O px 5 0.000038 -0.383506 1 O py - 18 -0.383503 -0.000038 2 O px 19 0.000038 -0.383503 2 O py - - Vector 11 Occ=1.000000D+00 E=-5.543036D-01 - MO Center= -2.3D-09, -2.4D-09, 9.1D-07, r^2= 4.5D-01 + 30 0.246460 0.248055 1 O s 44 0.246453 0.248048 2 O s + 31 -0.168734 -0.169827 1 O s 45 -0.168729 -0.169822 2 O s + 34 -0.144539 -0.145474 1 O pz 48 0.144538 0.145474 2 O pz + 29 -0.114900 -0.115644 1 O s 43 -0.114898 -0.115641 2 O s + 40 -0.021648 -0.021789 1 O d 0 54 -0.021648 -0.021788 2 O d 0 + + Vector 7 Occ=1.000000D+00 E=-8.497446D-01 + MO Center= 4.3D-11, 4.3D-11, -1.4D-05, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 6 -0.337307 -0.410585 1 O pz 20 0.337307 0.410584 2 O pz - 17 0.163354 0.198841 2 O s 3 0.163352 0.198839 1 O s - 9 -0.095883 -0.116713 1 O pz 23 0.095883 0.116712 2 O pz - - Vector 12 Occ=1.000000D+00 E=-5.143277D-01 - MO Center= 2.7D-15, -1.5D-17, 1.9D-10, r^2= 7.5D-06 + 16 -0.419371 0.000000 2 O s 2 0.419371 -0.000000 1 O s + 3 -0.408101 -0.000000 1 O s 17 0.408100 0.000000 2 O s + 15 0.179733 0.000000 2 O s 1 -0.179732 -0.000000 1 O s + 6 0.140818 -0.000000 1 O pz 20 0.140796 -0.000000 2 O pz + 9 0.029400 0.000000 1 O pz 23 0.029395 0.000000 2 O pz + + Vector 8 Occ=1.000000D+00 E=-7.612031D-01 + MO Center= 1.9D-17, 1.9D-17, -2.5D-11, r^2= 2.5D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.520907 -0.000207 1 O pz 48 0.520907 0.000207 2 O pz - 45 0.275991 0.000110 2 O s 31 0.275988 0.000110 1 O s - 51 0.160324 0.000064 2 O pz 37 -0.160324 -0.000064 1 O pz - - Vector 13 Occ=1.000000D+00 E=-4.652879D-01 - MO Center= 2.2D-15, -7.0D-15, 3.5D-12, r^2= 1.5D-07 + 31 -0.290508 -0.291405 1 O s 45 0.290505 0.291402 2 O s + 30 0.282568 0.283441 1 O s 44 -0.282567 -0.283439 2 O s + 29 -0.123858 -0.124240 1 O s 43 0.123857 0.124240 2 O s + 34 0.107209 0.107540 1 O pz 48 0.107192 0.107523 2 O pz + 37 0.031919 0.032017 1 O pz 51 0.031915 0.032013 2 O pz + + Vector 9 Occ=1.000000D+00 E=-5.678819D-01 + MO Center= -1.4D-10, -1.4D-10, -1.6D-05, r^2= 4.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 32 0.174165 0.314148 1 O px 33 -0.314148 0.174165 1 O py - 46 0.174164 0.314147 2 O px 47 -0.314147 0.174164 2 O py - - Vector 14 Occ=1.000000D+00 E=-4.645465D-01 - MO Center= 1.3D-17, 1.1D-17, 1.1D-17, r^2= 9.0D-13 + 4 -0.271395 -0.271427 1 O px 5 -0.271427 0.271395 1 O py + 19 -0.271410 0.271378 2 O py 18 -0.271378 -0.271410 2 O px + 7 -0.084775 -0.084785 1 O px 8 -0.084785 0.084775 1 O py + 22 -0.084780 0.084770 2 O py 21 -0.084770 -0.084780 2 O px + + Vector 10 Occ=1.000000D+00 E=-5.670367D-01 + MO Center= -1.6D-10, -1.6D-10, -1.6D-05, r^2= 4.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 33 0.313787 0.174098 1 O py 32 -0.174098 0.313787 1 O px - 47 0.313786 0.174097 2 O py 46 -0.174097 0.313786 2 O px - - Vector 15 Occ=1.000000D+00 E=-3.218104D-01 - MO Center= -3.6D-10, 7.5D-12, 2.0D-06, r^2= 4.8D-01 + 4 0.271169 -0.271200 1 O px 5 0.271200 0.271169 1 O py + 19 0.271182 0.271151 2 O py 18 0.271151 -0.271182 2 O px + 7 0.085021 -0.085030 1 O px 8 0.085030 0.085021 1 O py + 22 0.085024 0.085015 2 O py 21 0.085015 -0.085024 2 O px + + Vector 11 Occ=1.000000D+00 E=-5.543414D-01 + MO Center= 3.6D-10, 3.6D-10, 1.8D-05, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 -0.009308 -0.440327 2 O py 18 0.440327 -0.009308 2 O px - 5 0.009308 0.440324 1 O py 4 -0.440324 0.009308 1 O px - 22 -0.004589 -0.217070 2 O py 21 0.217070 -0.004589 2 O px - 8 0.004589 0.217069 1 O py 7 -0.217069 0.004589 1 O px - - Vector 16 Occ=1.000000D+00 E=-3.207500D-01 - MO Center= -3.7D-10, 6.3D-13, 2.0D-06, r^2= 4.8D-01 + 6 -0.531353 -0.000000 1 O pz 20 0.531347 0.000000 2 O pz + 17 0.257442 0.000000 2 O s 3 0.257422 0.000000 1 O s + 9 -0.151015 -0.000000 1 O pz 23 0.151014 0.000000 2 O pz + 16 -0.123461 -0.000000 2 O s 2 -0.123445 -0.000000 1 O s + 15 0.062223 0.000000 2 O s 1 0.062216 0.000000 1 O s + + Vector 12 Occ=1.000000D+00 E=-5.143537D-01 + MO Center= -3.7D-16, -3.7D-16, 9.6D-10, r^2= 4.5D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 0.440067 0.000337 2 O px 19 -0.000337 0.440067 2 O py - 4 -0.440065 -0.000337 1 O px 5 0.000337 -0.440065 1 O py - 21 0.217909 0.000167 2 O px 22 -0.000167 0.217909 2 O py - 7 -0.217908 -0.000167 1 O px 8 0.000167 -0.217908 1 O py - - Vector 17 Occ=0.000000D+00 E=-1.287692D-01 - MO Center= -1.4D-16, 1.8D-16, -3.6D-12, r^2= 2.2D-06 + 34 0.368382 0.368269 1 O pz 48 -0.368379 -0.368266 2 O pz + 45 -0.195259 -0.195199 2 O s 31 -0.195244 -0.195184 1 O s + 51 -0.113359 -0.113324 2 O pz 37 0.113358 0.113323 1 O pz + 44 0.087565 0.087538 2 O s 30 0.087553 0.087526 1 O s + 43 -0.046620 -0.046606 2 O s 29 -0.046614 -0.046600 1 O s + + Vector 13 Occ=1.000000D+00 E=-4.654024D-01 + MO Center= 4.5D-16, 4.5D-16, 1.4D-10, r^2= 8.5D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.263428 -0.315883 2 O px 47 0.315883 -0.263428 2 O py - 32 0.263427 0.315883 1 O px 33 -0.315883 0.263427 1 O py - 49 -0.178358 -0.213874 2 O px 50 0.213874 -0.178358 2 O py - 35 0.178357 0.213873 1 O px 36 -0.213873 0.178357 1 O py - - Vector 18 Occ=0.000000D+00 E=-1.278621D-01 - MO Center= 2.0D-18, 3.3D-18, -7.0D-17, r^2= 1.4D-11 + 33 -0.000000 0.359209 1 O py 32 0.359209 -0.000000 1 O px + 46 0.359195 -0.000000 2 O px 47 -0.000000 0.359195 2 O py + 36 -0.000000 0.144305 1 O py 35 0.144305 -0.000000 1 O px + 49 0.144300 -0.000000 2 O px 50 -0.000000 0.144300 2 O py + 55 0.027085 -0.000000 2 O d 1 53 0.000000 -0.027085 2 O d -1 + + Vector 14 Occ=1.000000D+00 E=-4.646629D-01 + MO Center= -1.0D-18, -1.0D-18, -1.5D-16, r^2= 8.5D-12 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 47 -0.315511 -0.263195 2 O py 46 0.263195 -0.315511 2 O px - 33 0.315510 0.263194 1 O py 32 -0.263194 0.315510 1 O px - 50 -0.214513 -0.178944 2 O py 49 0.178944 -0.214513 2 O px - 36 0.214512 0.178943 1 O py 35 -0.178943 0.214512 1 O px - - Vector 19 Occ=0.000000D+00 E= 1.492438D-01 - MO Center= -1.5D-10, -2.3D-10, 2.8D-07, r^2= 8.7D-01 + 33 -0.358818 -0.005570 1 O py 32 0.005570 -0.358818 1 O px + 46 0.005569 -0.358804 2 O px 47 -0.358804 -0.005570 2 O py + 36 -0.144638 -0.002245 1 O py 35 0.002245 -0.144638 1 O px + 49 0.002245 -0.144634 2 O px 50 -0.144634 -0.002245 2 O py + 53 0.027099 0.000421 2 O d -1 55 0.000421 -0.027099 2 O d 1 + + Vector 15 Occ=1.000000D+00 E=-3.217051D-01 + MO Center= -2.1D-11, -2.1D-11, 1.6D-05, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.692011 0.745860 2 O s 3 -0.692011 -0.745860 1 O s - 23 -0.618128 -0.666227 2 O pz 9 -0.618128 -0.666227 1 O pz - 20 -0.354862 -0.382476 2 O pz 6 -0.354862 -0.382475 1 O pz - 2 0.155876 0.168005 1 O s 16 -0.155875 -0.168005 2 O s - - Vector 20 Occ=0.000000D+00 E= 1.861712D-01 - MO Center= -2.4D-15, 6.7D-17, 5.7D-13, r^2= 3.5D-06 + 18 -0.311478 -0.311409 2 O px 19 -0.311409 0.311478 2 O py + 5 0.311396 -0.311466 1 O py 4 0.311466 0.311396 1 O px + 21 -0.153598 -0.153564 2 O px 22 -0.153564 0.153598 2 O py + 8 0.153557 -0.153591 1 O py 7 0.153591 0.153557 1 O px + + Vector 16 Occ=1.000000D+00 E=-3.206410D-01 + MO Center= -2.1D-11, -2.1D-11, 1.6D-05, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 45 -1.140805 -0.000590 2 O s 31 1.140805 0.000590 1 O s - 51 0.999004 0.000517 2 O pz 37 0.999004 0.000517 1 O pz - 48 0.478573 0.000248 2 O pz 34 0.478573 0.000248 1 O pz - 30 -0.222729 -0.000115 1 O s 44 0.222729 0.000115 2 O s - - Vector 21 Occ=0.000000D+00 E= 4.412176D-01 - MO Center= -2.6D-10, -2.7D-10, -4.2D-06, r^2= 1.5D+00 + 18 0.311224 -0.311154 2 O px 19 0.311154 0.311224 2 O py + 5 -0.311142 -0.311211 1 O py 4 -0.311211 0.311142 1 O px + 21 0.154157 -0.154122 2 O px 22 0.154122 0.154157 2 O py + 8 -0.154115 -0.154150 1 O py 7 -0.154150 0.154115 1 O px + + Vector 17 Occ=0.000000D+00 E=-1.286628D-01 + MO Center= 7.8D-18, 7.9D-18, -1.3D-10, r^2= 7.9D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 0.898138 0.844822 1 O pz 23 0.898133 0.844817 2 O pz - 17 -0.844723 -0.794578 2 O s 3 0.844720 0.794575 1 O s - 6 -0.449615 -0.422925 1 O pz 20 -0.449613 -0.422923 2 O pz - - Vector 22 Occ=0.000000D+00 E= 4.617467D-01 - MO Center= -4.1D-13, 1.1D-14, -2.3D-09, r^2= 8.0D-04 + 47 0.000000 -0.411323 2 O py 46 -0.411323 0.000000 2 O px + 32 0.411317 -0.000000 1 O px 33 -0.000000 0.411317 1 O py + 50 0.000000 -0.278576 2 O py 49 -0.278576 0.000000 2 O px + 35 0.278568 -0.000000 1 O px 36 -0.000000 0.278568 1 O py + + Vector 18 Occ=0.000000D+00 E=-1.277541D-01 + MO Center= -1.5D-20, -1.5D-20, 2.8D-17, r^2= 4.8D-13 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 1.180250 -0.000014 1 O pz 51 1.180243 -0.000014 2 O pz - 45 -1.110759 0.000013 2 O s 31 1.110755 -0.000013 1 O s - 34 -0.645605 0.000008 1 O pz 48 -0.645602 0.000008 2 O pz - - Vector 23 Occ=0.000000D+00 E= 4.838534D-01 - MO Center= -5.2D-10, 3.1D-11, -3.4D-06, r^2= 1.1D+00 + 47 0.410672 -0.013339 2 O py 46 0.013339 0.410672 2 O px + 32 -0.013339 -0.410665 1 O px 33 -0.410665 0.013339 1 O py + 50 0.279294 -0.009072 2 O py 49 0.009072 0.279294 2 O px + 35 -0.009071 -0.279286 1 O px 36 -0.279286 0.009071 1 O py + + Vector 19 Occ=0.000000D+00 E= 1.495861D-01 + MO Center= -9.6D-11, -9.6D-11, 4.7D-06, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 8 -0.014024 -0.447781 1 O py 7 0.447781 -0.014024 1 O px - 22 -0.014024 -0.447774 2 O py 21 0.447773 -0.014024 2 O px - 5 0.012544 0.400538 1 O py 4 -0.400538 0.012544 1 O px - 19 0.012544 0.400535 2 O py 18 -0.400535 0.012544 2 O px - - Vector 24 Occ=0.000000D+00 E= 4.845319D-01 - MO Center= -5.3D-10, 1.5D-11, -3.4D-06, r^2= 1.1D+00 + 17 -1.019043 -0.000000 2 O s 3 1.019041 0.000000 1 O s + 23 0.909916 0.000000 2 O pz 9 0.909914 0.000000 1 O pz + 20 0.521313 0.000000 2 O pz 6 0.521307 0.000000 1 O pz + 2 -0.229203 0.000000 1 O s 16 0.229199 -0.000000 2 O s + 1 0.099801 0.000000 1 O s 15 -0.099801 -0.000000 2 O s + + Vector 20 Occ=0.000000D+00 E= 1.864894D-01 + MO Center= 7.8D-16, 7.8D-16, -1.7D-13, r^2= 3.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 7 0.448078 0.000032 1 O px 8 -0.000032 0.448077 1 O py - 21 0.448070 0.000032 2 O px 22 -0.000032 0.448070 2 O py - 4 -0.401152 -0.000028 1 O px 5 0.000028 -0.401152 1 O py - 18 -0.401149 -0.000028 2 O px 19 0.000028 -0.401149 2 O py - - Vector 25 Occ=0.000000D+00 E= 5.264794D-01 - MO Center= -3.3D-15, -2.9D-14, -3.6D-10, r^2= 6.2D-05 + 45 -0.807761 -0.808011 2 O s 31 0.807759 0.808010 1 O s + 51 0.707122 0.707341 2 O pz 37 0.707121 0.707340 1 O pz + 48 0.337992 0.338097 2 O pz 34 0.337989 0.338094 1 O pz + 30 -0.157458 -0.157507 1 O s 44 0.157456 0.157504 2 O s + 29 0.074874 0.074897 1 O s 43 -0.074874 -0.074897 2 O s + + Vector 21 Occ=0.000000D+00 E= 4.413541D-01 + MO Center= 1.6D-10, 1.6D-10, -6.3D-05, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 36 -0.293702 0.328807 1 O py 35 0.328807 0.293702 1 O px - 50 -0.293698 0.328802 2 O py 49 0.328802 0.293698 2 O px - 33 0.279752 -0.313189 1 O py 32 -0.313189 -0.279752 1 O px - 47 0.279750 -0.313187 2 O py 46 -0.313187 -0.279750 2 O px - - Vector 26 Occ=0.000000D+00 E= 5.272353D-01 - MO Center= -6.8D-19, -5.3D-18, -6.6D-17, r^2= 1.0D-11 + 9 -1.232391 0.000000 1 O pz 23 -1.232337 0.000000 2 O pz + 17 1.159487 -0.000000 2 O s 3 -1.159460 0.000000 1 O s + 6 0.617652 -0.000000 1 O pz 20 0.617630 -0.000000 2 O pz + 26 0.134195 -0.000000 2 O d 0 12 -0.134194 0.000000 1 O d 0 + 16 0.095207 -0.000000 2 O s 2 -0.095198 0.000000 1 O s + + Vector 22 Occ=0.000000D+00 E= 4.619141D-01 + MO Center= 2.7D-13, 2.7D-13, -1.7D-08, r^2= 7.7D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.328815 -0.293537 1 O px 36 -0.293537 -0.328815 1 O py - 49 0.328810 -0.293532 2 O px 50 -0.293532 -0.328810 2 O py - 32 -0.313470 0.279839 1 O px 33 0.279839 0.313470 1 O py - 46 -0.313468 0.279837 2 O px 47 0.279837 0.313468 2 O py - + 37 -0.833994 -0.834011 1 O pz 51 -0.833951 -0.833969 2 O pz + 45 0.785105 0.785121 2 O s 31 -0.785086 -0.785102 1 O s + 34 0.456794 0.456804 1 O pz 48 0.456776 0.456786 2 O pz + 54 0.098863 0.098865 2 O d 0 40 -0.098862 -0.098864 1 O d 0 + 44 0.082379 0.082381 2 O s 30 -0.082374 -0.082376 1 O s + + Vector 23 Occ=0.000000D+00 E= 4.838328D-01 + MO Center= 3.8D-10, 3.8D-10, -2.7D-05, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 0.316791 0.316805 1 O px 8 0.316805 -0.316791 1 O py + 22 0.316763 -0.316749 2 O py 21 0.316749 0.316763 2 O px + 4 -0.283340 -0.283353 1 O px 5 -0.283353 0.283340 1 O py + 19 -0.283336 0.283324 2 O py 18 -0.283324 -0.283336 2 O px + 27 -0.022876 -0.022877 2 O d 1 25 0.022877 -0.022876 2 O d -1 + + Vector 24 Occ=0.000000D+00 E= 4.845118D-01 + MO Center= 3.8D-10, 3.8D-10, -2.7D-05, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 0.316842 -0.316855 1 O px 8 0.316855 0.316842 1 O py + 22 0.316813 0.316799 2 O py 21 0.316799 -0.316813 2 O px + 4 -0.283631 0.283643 1 O px 5 -0.283643 -0.283631 1 O py + 19 -0.283627 -0.283615 2 O py 18 -0.283615 0.283627 2 O px + 25 0.022955 0.022954 2 O d -1 27 -0.022954 0.022955 2 O d 1 + + Vector 25 Occ=0.000000D+00 E= 5.264482D-01 + MO Center= 3.6D-14, 3.6D-14, -5.7D-09, r^2= 1.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 36 -0.000000 0.440896 1 O py 35 0.440896 -0.000000 1 O px + 49 0.440839 -0.000000 2 O px 50 -0.000000 0.440839 2 O py + 33 0.000000 -0.419900 1 O py 32 -0.419900 0.000000 1 O px + 46 -0.419876 0.000000 2 O px 47 0.000000 -0.419876 2 O py + 55 -0.038285 0.000000 2 O d 1 53 -0.000000 0.038285 2 O d -1 + + Vector 26 Occ=0.000000D+00 E= 5.272032D-01 + MO Center= 8.7D-19, 8.6D-19, -2.6D-16, r^2= 7.8D-12 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 36 0.440769 0.004616 1 O py 35 -0.004616 0.440769 1 O px + 49 -0.004615 0.440712 2 O px 50 0.440712 0.004615 2 O py + 33 -0.420144 -0.004400 1 O py 32 0.004400 -0.420144 1 O px + 46 0.004399 -0.420120 2 O px 47 -0.420120 -0.004399 2 O py + 53 0.038400 0.000402 2 O d -1 55 0.000402 -0.038400 2 O d 1 + + Vector 27 Occ=0.000000D+00 E= 5.493915D-01 + MO Center= 2.6D-11, 2.6D-11, 5.8D-05, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 23 0.923702 -0.000000 2 O pz 9 -0.923631 0.000000 1 O pz + 20 -0.455297 0.000000 2 O pz 6 0.455265 -0.000000 1 O pz + 3 0.319567 0.000000 1 O s 17 0.319495 0.000000 2 O s + 12 0.068301 -0.000000 1 O d 0 26 0.068290 -0.000000 2 O d 0 + 2 0.034034 0.000000 1 O s 16 0.034028 0.000000 2 O s + + Vector 28 Occ=0.000000D+00 E= 5.574546D-01 + MO Center= -3.6D-14, -3.6D-14, 3.5D-09, r^2= 2.3D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 51 -0.652368 -0.652463 2 O pz 37 0.652314 0.652408 1 O pz + 48 0.326146 0.326193 2 O pz 34 -0.326119 -0.326166 1 O pz + 31 -0.209558 -0.209588 1 O s 45 -0.209503 -0.209533 2 O s + 40 -0.048166 -0.048173 1 O d 0 54 -0.048158 -0.048165 2 O d 0 + + Vector 29 Occ=0.000000D+00 E= 5.856030D-01 + MO Center= -1.5D-10, -1.5D-10, 2.6D-05, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 -0.602664 -0.602683 2 O px 22 -0.602683 0.602664 2 O py + 8 0.602661 -0.602643 1 O py 7 0.602643 0.602662 1 O px + 18 0.267781 0.267790 2 O px 19 0.267790 -0.267781 2 O py + 5 -0.267769 0.267761 1 O py 4 -0.267761 -0.267769 1 O px + + Vector 30 Occ=0.000000D+00 E= 5.862105D-01 + MO Center= -1.5D-10, -1.5D-10, 2.6D-05, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 -0.602583 0.602602 2 O px 22 -0.602602 -0.602583 2 O py + 8 0.602580 0.602562 1 O py 7 0.602562 -0.602580 1 O px + 18 0.268093 -0.268101 2 O px 19 0.268101 0.268093 2 O py + 5 -0.268080 -0.268072 1 O py 4 -0.268072 0.268080 1 O px + + Vector 31 Occ=0.000000D+00 E= 6.314392D-01 + MO Center= -4.5D-16, -4.5D-16, 1.7D-09, r^2= 6.5D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 50 0.000000 -0.835701 2 O py 49 -0.835701 0.000000 2 O px + 35 0.835673 -0.000000 1 O px 36 -0.000000 0.835673 1 O py + 47 -0.000000 0.409610 2 O py 46 0.409610 -0.000000 2 O px + 32 -0.409581 0.000000 1 O px 33 0.000000 -0.409581 1 O py + + Vector 32 Occ=0.000000D+00 E= 6.321454D-01 + MO Center= 1.3D-19, 1.3D-19, 1.4D-16, r^2= 1.5D-12 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 50 -0.835431 -0.003623 2 O py 49 0.003623 -0.835431 2 O px + 35 -0.003623 0.835403 1 O px 36 0.835403 0.003623 1 O py + 47 0.410038 0.001778 2 O py 46 -0.001778 0.410038 2 O px + 32 0.001778 -0.410009 1 O px 33 -0.410009 -0.001778 1 O py + + Vector 33 Occ=0.000000D+00 E= 8.866620D-01 + MO Center= -7.8D-10, -7.8D-10, -2.3D-07, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 1.028307 -0.000000 1 O s 16 1.028292 -0.000000 2 O s + 3 0.911955 -0.000000 1 O s 17 0.911905 -0.000000 2 O s + 12 -0.151286 -0.000000 1 O d 0 26 -0.151285 -0.000000 2 O d 0 + 15 -0.099182 0.000000 2 O s 1 -0.099182 0.000000 1 O s + 20 -0.081329 -0.000000 2 O pz 6 0.081326 0.000000 1 O pz + + Vector 34 Occ=0.000000D+00 E= 9.177580D-01 + MO Center= 2.4D-17, 2.4D-17, 1.3D-12, r^2= 6.6D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 30 -0.727604 -0.727482 1 O s 44 -0.727594 -0.727472 2 O s + 31 -0.644985 -0.644876 1 O s 45 -0.644952 -0.644843 2 O s + 40 0.109860 0.109841 1 O d 0 54 0.109860 0.109841 2 O d 0 + 43 0.071359 0.071347 2 O s 29 0.071359 0.071347 1 O s + 48 0.066668 0.066657 2 O pz 34 -0.066666 -0.066654 1 O pz + + Vector 35 Occ=0.000000D+00 E= 1.473533D+00 + MO Center= 7.3D-13, 7.3D-13, -2.2D-06, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 -0.303586 0.303680 1 O d -1 13 0.303680 0.303586 1 O d 1 + 25 0.303582 -0.303676 2 O d -1 27 -0.303676 -0.303582 2 O d 1 + 19 0.080888 -0.080913 2 O py 18 0.080913 0.080888 2 O px + 5 0.080886 -0.080912 1 O py 4 0.080912 0.080886 1 O px + + Vector 36 Occ=0.000000D+00 E= 1.473643D+00 + MO Center= 7.3D-13, 7.3D-13, -2.2D-06, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 13 0.303671 -0.303583 1 O d 1 11 -0.303583 -0.303671 1 O d -1 + 27 -0.303666 0.303579 2 O d 1 25 0.303579 0.303666 2 O d -1 + 18 0.080996 -0.080973 2 O px 19 0.080973 0.080996 2 O py + 4 0.080995 -0.080971 1 O px 5 0.080971 0.080995 1 O py + + Vector 37 Occ=0.000000D+00 E= 1.506814D+00 + MO Center= 8.1D-17, 8.0D-17, 1.5D-12, r^2= 8.4D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 0.428590 -0.000000 1 O d 1 39 0.000000 -0.428590 1 O d -1 + 55 -0.428584 0.000000 2 O d 1 53 -0.000000 0.428584 2 O d -1 + 46 0.125461 -0.000000 2 O px 47 -0.000000 0.125461 2 O py + 32 0.125459 -0.000000 1 O px 33 -0.000000 0.125459 1 O py + + Vector 38 Occ=0.000000D+00 E= 1.506938D+00 + MO Center= 2.5D-20, 3.4D-20, -1.1D-10, r^2= 9.7D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 39 0.428577 0.000899 1 O d -1 41 0.000898 -0.428577 1 O d 1 + 53 -0.428572 -0.000899 2 O d -1 55 -0.000898 0.428572 2 O d 1 + 47 -0.125594 -0.000263 2 O py 46 0.000263 -0.125594 2 O px + 33 -0.125591 -0.000263 1 O py 32 0.000263 -0.125591 1 O px + + Vector 39 Occ=0.000000D+00 E= 1.507622D+00 + MO Center= 2.2D-12, 2.5D-12, -7.9D-06, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 14 -0.055199 0.469576 1 O d 2 10 0.469570 0.055198 1 O d -2 + 28 -0.055197 0.469563 2 O d 2 24 0.469556 0.055196 2 O d -2 + + Vector 40 Occ=0.000000D+00 E= 1.507725D+00 + MO Center= 2.2D-12, 2.5D-12, -7.9D-06, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 0.469575 -0.055208 1 O d -2 14 -0.055207 -0.469569 1 O d 2 + 24 0.469562 -0.055206 2 O d -2 28 -0.055206 -0.469555 2 O d 2 + + Vector 41 Occ=0.000000D+00 E= 1.563211D+00 + MO Center= -2.9D-18, -2.9D-18, 8.6D-13, r^2= 5.5D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 38 0.334339 0.334309 1 O d -2 42 0.334309 -0.334339 1 O d 2 + 52 0.334331 0.334301 2 O d -2 56 0.334301 -0.334331 2 O d 2 + + Vector 42 Occ=0.000000D+00 E= 1.563315D+00 + MO Center= 7.4D-28, 6.7D-28, 9.1D-25, r^2= 1.1D-23 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 42 -0.333892 0.334755 1 O d 2 38 0.334755 0.333892 1 O d -2 + 56 -0.333884 0.334747 2 O d 2 52 0.334747 0.333884 2 O d -2 + + Vector 43 Occ=0.000000D+00 E= 1.581043D+00 + MO Center= 2.4D-10, 2.4D-10, 5.5D-06, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 -3.131403 -0.000000 2 O s 3 3.131393 0.000000 1 O s + 16 -1.372621 -0.000000 2 O s 2 1.372608 0.000000 1 O s + 9 1.225446 0.000000 1 O pz 23 1.225446 0.000000 2 O pz + 20 0.095004 0.000000 2 O pz 6 0.095003 0.000000 1 O pz + 26 0.089204 0.000000 2 O d 0 12 -0.089202 -0.000000 1 O d 0 + + Vector 44 Occ=0.000000D+00 E= 1.623067D+00 + MO Center= -5.9D-18, -5.9D-18, -8.3D-14, r^2= 3.3D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 -2.202426 -2.203838 2 O s 31 2.202419 2.203832 1 O s + 44 -0.973397 -0.974021 2 O s 30 0.973389 0.974013 1 O s + 37 0.857008 0.857558 1 O pz 51 0.857007 0.857557 2 O pz + 48 0.066233 0.066275 2 O pz 34 0.066232 0.066274 1 O pz + 54 0.062653 0.062693 2 O d 0 40 -0.062652 -0.062692 1 O d 0 + + Vector 45 Occ=0.000000D+00 E= 1.881581D+00 + MO Center= 1.1D-12, 1.2D-12, 7.9D-06, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 0.016958 -0.532247 2 O d 2 24 -0.532243 -0.016958 2 O d -2 + 14 -0.016957 0.532235 1 O d 2 10 0.532231 0.016957 1 O d -2 + + Vector 46 Occ=0.000000D+00 E= 1.881697D+00 + MO Center= 1.1D-12, 1.2D-12, 7.9D-06, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 0.532247 -0.016956 2 O d -2 28 -0.016956 -0.532243 2 O d 2 + 10 -0.532235 0.016955 1 O d -2 14 0.016955 0.532231 1 O d 2 + + Vector 47 Occ=0.000000D+00 E= 1.952463D+00 + MO Center= -4.4D-20, -4.4D-20, -3.5D-13, r^2= 1.5D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 56 0.376934 -0.376155 2 O d 2 52 0.376155 0.376933 2 O d -2 + 42 -0.376926 0.376148 1 O d 2 38 -0.376148 -0.376926 1 O d -2 + + Vector 48 Occ=0.000000D+00 E= 1.952579D+00 + MO Center= -6.8D-27, -6.7D-27, -3.9D-25, r^2= 2.0D-21 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 52 0.371015 0.381995 2 O d -2 56 -0.381994 0.371014 2 O d 2 + 38 -0.371008 -0.381987 1 O d -2 42 0.381987 -0.371007 1 O d 2 + + Vector 49 Occ=0.000000D+00 E= 2.309548D+00 + MO Center= -2.2D-11, -2.2D-11, -3.5D-05, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 -0.720036 -0.000000 1 O d 0 26 -0.719980 -0.000000 2 O d 0 + 2 -0.585060 -0.000000 1 O s 16 -0.585045 -0.000000 2 O s + 9 -0.404564 -0.000000 1 O pz 23 0.404511 0.000000 2 O pz + 20 -0.345798 -0.000000 2 O pz 6 0.345758 0.000000 1 O pz + 3 -0.232314 -0.000000 1 O s 17 -0.232193 -0.000000 2 O s + + Vector 50 Occ=0.000000D+00 E= 2.347767D+00 + MO Center= 2.9D-17, 2.9D-17, 3.7D-13, r^2= 9.4D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -0.508473 -0.508395 1 O d 0 54 -0.508431 -0.508353 2 O d 0 + 30 -0.423192 -0.423127 1 O s 44 -0.423181 -0.423116 2 O s + 37 -0.283253 -0.283209 1 O pz 51 0.283214 0.283171 2 O pz + 48 -0.242197 -0.242160 2 O pz 34 0.242167 0.242130 1 O pz + 31 -0.166646 -0.166621 1 O s 45 -0.166557 -0.166531 2 O s + + Vector 51 Occ=0.000000D+00 E= 2.429190D+00 + MO Center= 2.1D-10, 2.1D-10, 3.7D-05, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 -2.300567 -0.000000 2 O s 3 2.300555 0.000000 1 O s + 26 -1.072220 -0.000000 2 O d 0 12 1.072182 0.000000 1 O d 0 + 23 1.000575 0.000000 2 O pz 9 1.000556 0.000000 1 O pz + 6 0.709929 0.000000 1 O pz 20 0.709913 0.000000 2 O pz + 16 -0.309478 -0.000000 2 O s 2 0.309448 0.000000 1 O s + + Vector 52 Occ=0.000000D+00 E= 2.454929D+00 + MO Center= -2.8D-17, -2.8D-17, 1.1D-11, r^2= 7.2D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 -1.617515 -1.617254 2 O s 31 1.617505 1.617245 1 O s + 54 -0.758027 -0.757905 2 O d 0 40 0.757999 0.757877 1 O d 0 + 51 0.702276 0.702163 2 O pz 37 0.702262 0.702149 1 O pz + 34 0.504079 0.503998 1 O pz 48 0.504067 0.503985 2 O pz + 44 -0.221101 -0.221066 2 O s 30 0.221078 0.221042 1 O s + + Vector 53 Occ=0.000000D+00 E= 2.465100D+00 + MO Center= -1.1D-10, -1.1D-10, 2.7D-06, r^2= 6.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 25 0.494589 -0.494431 2 O d -1 27 -0.494431 -0.494589 2 O d 1 + 11 0.494586 -0.494429 1 O d -1 13 -0.494429 -0.494586 1 O d 1 + 8 0.203639 -0.203574 1 O py 7 0.203574 0.203639 1 O px + 22 -0.203639 0.203574 2 O py 21 -0.203574 -0.203639 2 O px + 5 0.052262 -0.052246 1 O py 4 0.052246 0.052262 1 O px + + Vector 54 Occ=0.000000D+00 E= 2.465195D+00 + MO Center= -1.1D-10, -1.1D-10, 2.7D-06, r^2= 6.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 27 0.494432 -0.494588 2 O d 1 25 -0.494588 -0.494432 2 O d -1 + 13 0.494429 -0.494585 1 O d 1 11 -0.494585 -0.494429 1 O d -1 + 7 -0.203543 0.203608 1 O px 8 -0.203608 -0.203543 1 O py + 21 0.203543 -0.203608 2 O px 22 0.203608 0.203543 2 O py + 4 -0.052282 0.052298 1 O px 5 -0.052298 -0.052282 1 O py + + Vector 55 Occ=0.000000D+00 E= 2.507557D+00 + MO Center= 7.9D-18, 7.9D-18, 4.0D-12, r^2= 7.4D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 55 -0.699288 0.000000 2 O d 1 53 -0.000000 0.699288 2 O d -1 + 41 -0.699285 0.000000 1 O d 1 39 -0.000000 0.699285 1 O d -1 + 35 0.283933 -0.000000 1 O px 36 -0.000000 0.283933 1 O py + 49 -0.283932 0.000000 2 O px 50 0.000000 -0.283932 2 O py + 32 0.076953 -0.000000 1 O px 33 -0.000000 0.076953 1 O py + + Vector 56 Occ=0.000000D+00 E= 2.507653D+00 + MO Center= 6.7D-19, 6.6D-19, 2.4D-14, r^2= 1.6D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 53 -0.699286 -0.001306 2 O d -1 55 -0.001305 0.699286 2 O d 1 + 39 -0.699282 -0.001306 1 O d -1 41 -0.001305 0.699282 1 O d 1 + 36 -0.283887 -0.000530 1 O py 35 0.000530 -0.283887 1 O px + 50 0.283887 0.000530 2 O py 49 -0.000530 0.283887 2 O px + 33 -0.077006 -0.000144 1 O py 32 0.000144 -0.077006 1 O px + alpha - beta orbital overlaps ----------------------------- @@ -1493,106 +2525,42 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 18 15 16 17 18 19 20 + beta 19 6 18 3 15 16 17 18 19 20 overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.337 alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 15 19 20 18 18 + beta 18 19 20 15 19 20 18 17 overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 -------------------------- Expectation value of S2: -------------------------- = 2.0086 (Exact = 2.0000) - - + + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -8.999998 -7.000002 16.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000012 0.000002 0.000010 0.000000 - - 2 2 0 0 -7.490137 -4.322327 -3.167810 0.000000 + 0 0 0 0 -0.000000 -8.999996 -7.000004 16.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 0 1 0.000092 0.000014 0.000078 0.000000 + + 2 2 0 0 -7.489653 -4.322185 -3.167469 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 -7.490137 -4.322327 -3.167810 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.794164 -16.522387 -12.622604 21.350827 + 2 1 0 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 2 0 -7.489653 -4.322185 -3.167469 0.000000 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -7.794588 -16.516308 -12.617562 21.339283 + + Parallel integral file used 3 records with 0 large values - Parallel integral file used 4 records with 0 large values - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = open shell - - - Read molecular orbitals from ./o2_zora_so.movecs - - - Read molecular orbitals from ./o2_zora_so.movecs - - - Read molecular orbitals from ./o2_zora_so.movecs - - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.155174 0.000000 0.000000 -0.000831 - 2 O 0.000000 0.000000 1.155174 0.000000 0.000000 0.000831 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.11 | - ---------------------------------------- - | WALL | 0.00 | 0.15 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -150.50768871 -7.3D-04 0.00083 0.00048 0.01232 0.02134 17.8 - - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O DZVP (DFT Orbital) 6 14 3s2p1d - - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1607,10 +2575,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 100 AO basis - number of functions: 28 number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -1619,7 +2587,7 @@ 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: xfine @@ -1631,13 +2599,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 200 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 + 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. @@ -1646,381 +2614,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -149.52590251 - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - - Read molecular orbitals from ./o2_zora_so.movecs - - Time prior to 1st pass: 12.8 - - #quartets = 3.074D+03 #integrals = 2.183D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./o2_zora_so.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 368 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./o2_zora_so.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 1966 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.63 12630262 - Stack Space remaining (MW): 13.10 13099916 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.5076865323 -1.78D+02 1.76D-05 9.29D-07 13.3 - 1.62D-05 9.29D-07 - d= 0,ls=0.0,diis 2 -150.5076867078 -1.76D-07 6.85D-06 2.64D-08 13.7 - 3.40D-06 2.64D-08 - d= 0,ls=0.0,diis 3 -150.5076891130 -2.41D-06 2.26D-06 1.89D-08 14.3 - 2.44D-06 1.89D-08 - d= 0,ls=0.0,diis 4 -150.5076891157 -2.69D-09 7.16D-07 7.19D-09 14.7 - 1.11D-06 7.19D-09 - - - Total DFT energy = -150.507689117011 - One electron energy = -261.342752660497 - Coulomb energy = 100.104113824501 - Exchange-Corr. energy = -16.982107572696 - Nuclear repulsion energy = 27.713057291681 - - Scaling correction = 0.059673660795 - - Numeric. integr. density = 16.000000010238 - - Total iterative time = 2.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 5 Occ=1.000000D+00 E=-1.308091D+00 - MO Center= 1.1D-12, 1.2D-12, -3.9D-09, r^2= 1.5D-03 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 2 0.020927 -0.371485 1 O s 16 0.020927 -0.371483 2 O s - 3 -0.013160 0.233605 1 O s 17 -0.013159 0.233604 2 O s - 6 -0.010756 0.190937 1 O pz 20 0.010756 -0.190937 2 O pz - 1 -0.009402 0.166910 1 O s 15 -0.009402 0.166909 2 O s - - Vector 6 Occ=1.000000D+00 E=-1.249965D+00 - MO Center= -1.1D-17, 2.4D-18, -9.7D-14, r^2= 4.2D-08 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 30 -0.349664 0.000006 1 O s 44 -0.349663 0.000006 2 O s - 31 0.239345 -0.000004 1 O s 45 0.239345 -0.000004 2 O s - 34 0.205124 -0.000003 1 O pz 48 -0.205124 0.000003 2 O pz - 29 0.163019 -0.000003 1 O s 43 0.163019 -0.000003 2 O s - - Vector 7 Occ=1.000000D+00 E=-8.496861D-01 - MO Center= 1.2D-10, 2.1D-10, -1.7D-07, r^2= 1.1D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.134315 0.397261 2 O s 2 -0.134315 -0.397261 1 O s - 3 0.130714 0.386613 1 O s 17 -0.130714 -0.386613 2 O s - 15 -0.057565 -0.170258 2 O s 1 0.057565 0.170258 1 O s - - Vector 8 Occ=1.000000D+00 E=-7.611471D-01 - MO Center= -8.4D-16, -9.9D-18, -4.9D-12, r^2= 4.3D-07 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.411474 -0.000007 1 O s 45 -0.411474 0.000007 2 O s - 30 -0.400212 0.000007 1 O s 44 0.400212 -0.000007 2 O s - 29 0.175425 -0.000003 1 O s 43 -0.175425 0.000003 2 O s - 34 -0.151896 0.000002 1 O pz 48 -0.151893 0.000002 2 O pz - - Vector 9 Occ=1.000000D+00 E=-5.679398D-01 - MO Center= 5.8D-10, -1.7D-12, -1.9D-06, r^2= 4.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 4 0.383813 0.002736 1 O px 5 0.002736 -0.383810 1 O py - 18 0.383810 0.002736 2 O px 19 0.002736 -0.383807 2 O py - - Vector 10 Occ=1.000000D+00 E=-5.670925D-01 - MO Center= 6.0D-10, -6.2D-12, -1.9D-06, r^2= 4.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 5 -0.000002 0.383501 1 O py 4 0.383498 0.000002 1 O px - 19 -0.000002 0.383498 2 O py 18 0.383495 0.000002 2 O px - - Vector 11 Occ=1.000000D+00 E=-5.543654D-01 - MO Center= 2.4D-12, -1.3D-12, 2.2D-10, r^2= 1.2D-04 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 6 0.005439 -0.531313 1 O pz 20 -0.005439 0.531313 2 O pz - 17 -0.002636 0.257471 2 O s 3 -0.002636 0.257468 1 O s - 9 0.001546 -0.150985 1 O pz 23 -0.001546 0.150985 2 O pz - - Vector 12 Occ=1.000000D+00 E=-5.143735D-01 - MO Center= -5.6D-16, 1.5D-16, 1.8D-10, r^2= 7.5D-06 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.520878 0.000014 1 O pz 48 0.520878 -0.000014 2 O pz - 45 0.276136 -0.000007 2 O s 31 0.276133 -0.000007 1 O s - 51 0.160264 -0.000004 2 O pz 37 -0.160264 0.000004 1 O pz - - Vector 13 Occ=1.000000D+00 E=-4.654653D-01 - MO Center= 1.3D-15, -3.5D-16, 1.5D-14, r^2= 7.3D-10 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 32 0.011955 0.359007 1 O px 33 -0.359006 0.011955 1 O py - 46 0.011955 0.359006 2 O px 47 -0.359005 0.011955 2 O py - - Vector 14 Occ=1.000000D+00 E=-4.647238D-01 - MO Center= 1.1D-17, 4.3D-17, 9.7D-18, r^2= 9.0D-13 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 33 -0.358660 -0.011916 1 O py 32 0.011916 -0.358659 1 O px - 47 -0.358659 -0.011916 2 O py 46 0.011916 -0.358658 2 O px - - Vector 15 Occ=1.000000D+00 E=-3.216426D-01 - MO Center= -6.1D-10, 9.4D-12, 1.9D-06, r^2= 4.8D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 19 0.002616 -0.440438 2 O py 18 0.440438 0.002616 2 O px - 5 -0.002616 0.440436 1 O py 4 -0.440436 -0.002616 1 O px - 22 0.001290 -0.217225 2 O py 21 0.217225 0.001290 2 O px - 8 -0.001290 0.217224 1 O py 7 -0.217224 -0.001290 1 O px - - Vector 16 Occ=1.000000D+00 E=-3.205821D-01 - MO Center= -6.0D-10, 1.3D-11, 1.9D-06, r^2= 4.8D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 18 -0.440088 -0.000038 2 O px 19 0.000038 -0.440087 2 O py - 4 0.440086 0.000038 1 O px 5 -0.000038 0.440085 1 O py - 21 -0.218020 -0.000019 2 O px 22 0.000019 -0.218020 2 O py - 7 0.218019 0.000019 1 O px 8 -0.000019 0.218018 1 O py - - Vector 17 Occ=0.000000D+00 E=-1.286006D-01 - MO Center= 7.8D-17, 8.9D-18, -1.5D-14, r^2= 1.0D-08 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 47 0.410939 0.017917 2 O py 33 -0.410939 -0.017917 1 O py - 46 0.017917 -0.410932 2 O px 32 -0.017917 0.410931 1 O px - 50 0.278358 0.012136 2 O py 36 -0.278357 -0.012136 1 O py - 49 0.012136 -0.278353 2 O px 35 -0.012136 0.278352 1 O px - - Vector 18 Occ=0.000000D+00 E=-1.276934D-01 - MO Center= 2.9D-18, 2.1D-17, -6.3D-17, r^2= 1.4D-11 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.017953 -0.410502 2 O px 32 0.017953 0.410501 1 O px - 47 -0.410495 0.017953 2 O py 33 0.410494 -0.017953 1 O py - 49 -0.012212 -0.279221 2 O px 35 0.012211 0.279220 1 O px - 50 -0.279217 0.012211 2 O py 36 0.279216 -0.012211 1 O py - - Vector 19 Occ=0.000000D+00 E= 1.497799D-01 - MO Center= -6.3D-10, -1.9D-08, 2.8D-07, r^2= 9.7D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.731212 -0.711013 2 O s 3 -0.731212 0.711013 1 O s - 23 -0.652788 0.634755 2 O pz 9 -0.652787 0.634755 1 O pz - 20 -0.373571 0.363251 2 O pz 6 -0.373570 0.363251 1 O pz - 2 0.164335 -0.159796 1 O s 16 -0.164335 0.159795 2 O s - - Vector 20 Occ=0.000000D+00 E= 1.866709D-01 - MO Center= 4.0D-15, 5.7D-18, 5.3D-13, r^2= 3.5D-06 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 45 -1.143456 0.000031 2 O s 31 1.143456 -0.000031 1 O s - 51 1.000823 -0.000027 2 O pz 37 1.000823 -0.000027 1 O pz - 48 0.477772 -0.000013 2 O pz 34 0.477772 -0.000013 1 O pz - 30 -0.222706 0.000006 1 O s 44 0.222705 -0.000006 2 O s - - Vector 21 Occ=0.000000D+00 E= 4.414324D-01 - MO Center= 6.7D-10, -1.7D-07, -6.7D-06, r^2= 2.5D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 9 1.181228 0.350038 1 O pz 23 1.181222 0.350037 2 O pz - 17 -1.111575 -0.329398 2 O s 3 1.111572 0.329397 1 O s - 6 -0.592386 -0.175544 1 O pz 20 -0.592383 -0.175543 2 O pz - - Vector 22 Occ=0.000000D+00 E= 4.620083D-01 - MO Center= 1.8D-12, 1.3D-14, -2.1D-09, r^2= 8.2D-04 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.178940 -0.000001 1 O pz 51 -1.178933 -0.000001 2 O pz - 45 1.110020 0.000001 2 O s 31 -1.110017 -0.000001 1 O s - 34 0.646194 0.000001 1 O pz 48 0.646191 0.000001 2 O pz - - Vector 23 Occ=0.000000D+00 E= 4.838242D-01 - MO Center= 2.4D-09, 2.2D-11, -3.1D-06, r^2= 1.1D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 7 -0.447993 -0.000812 1 O px 21 -0.447986 -0.000812 2 O px - 8 -0.000812 0.447958 1 O py 22 -0.000812 0.447952 2 O py - 4 0.400686 0.000726 1 O px 18 0.400684 0.000726 2 O px - 5 0.000726 -0.400655 1 O py 19 0.000726 -0.400653 2 O py - - Vector 24 Occ=0.000000D+00 E= 4.845023D-01 - MO Center= 2.4D-09, 1.7D-11, -3.1D-06, r^2= 1.1D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 8 0.000001 -0.448075 1 O py 22 0.000001 -0.448069 2 O py - 7 -0.448041 -0.000001 1 O px 21 -0.448034 -0.000001 2 O px - 5 -0.000001 0.401108 1 O py 19 -0.000001 0.401106 2 O py - 4 0.401077 0.000001 1 O px 18 0.401075 0.000001 2 O px - - Vector 25 Occ=0.000000D+00 E= 5.264319D-01 - MO Center= -4.0D-12, -4.1D-13, -7.2D-11, r^2= 1.2D-05 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.146885 0.415698 1 O px 49 0.146882 0.415692 2 O px - 36 -0.415664 0.146873 1 O py 50 -0.415658 0.146871 2 O py - 32 -0.139886 -0.395893 1 O px 46 -0.139886 -0.395890 2 O px - 33 0.395860 -0.139875 1 O py 47 0.395858 -0.139874 2 O py - - Vector 26 Occ=0.000000D+00 E= 5.271875D-01 - MO Center= 1.7D-16, 2.2D-15, -2.4D-16, r^2= 1.0D-11 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 36 -0.415667 -0.146661 1 O py 50 -0.415661 -0.146659 2 O py - 35 0.146649 -0.415633 1 O px 49 0.146647 -0.415627 2 O px - 33 0.396208 0.139795 1 O py 47 0.396206 0.139795 2 O py - 32 -0.139784 0.396176 1 O px 46 -0.139783 0.396173 2 O px - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 18 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 3 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 15 19 20 18 16 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -8.999998 -7.000002 16.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000011 0.000002 0.000009 0.000000 - - 2 2 0 0 -7.489365 -4.322085 -3.167280 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 -7.489365 -4.322085 -3.167280 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.794805 -16.512973 -12.614790 21.332957 - - - Parallel integral file used 4 records with 0 large values - - Line search: - step= 1.00 grad=-8.0D-07 hess= 4.0D-07 energy= -150.507689 mode=accept - new step= 1.00 predicted energy= -150.507689 - - -------- - 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 -0.61103587 - 2 O 8.0000 0.00000000 0.00000000 0.61103587 - - Atomic Mass - ----------- - - O 15.994910 - - - Effective nuclear repulsion energy (a.u.) 27.7130572917 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O DZVP (DFT Orbital) 6 14 3s2p1d - - - Spin-Orbit DFT - -------------- - - - - The DFT is already converged - - Total DFT energy = -150.507689117011 - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - + Schwarz screening/accCoul: 1.00D-10 + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = open shell @@ -2040,20 +2648,1569 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 -1.154690 0.000000 0.000000 -0.000052 - 2 O 0.000000 0.000000 1.154690 0.000000 0.000000 0.000052 - + 1 O -0.000000 -0.000000 -1.154862 -0.000000 -0.000000 -0.000323 + 2 O 0.000000 0.000000 1.154862 0.000000 0.000000 0.000323 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.11 | + | CPU | 0.00 | 0.03 | ---------------------------------------- - | WALL | 0.00 | 0.14 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -150.50768912 -4.1D-07 0.00005 0.00003 0.00028 0.00048 22.8 +@ 1 -150.50766667 -7.0D-04 0.00032 0.00019 0.01214 0.02103 5.7 + ok ok + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O DZVP (DFT Orbital) 6 14 3s2p1d + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 16 + Alpha electrons : 9 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 28 + number of shells: 12 + 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: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 6.0 1454 + Grid pruning is: on + Number of quadrature shells: 200 + 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 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -149.52590251 + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Forcing recalculation of ZORA corrections + Generating atomic ZORA corrections + ---------------------------------- + + + Grid_pts file = ./o2_zora_so.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 36 Max. recs in file = 305201 + + + Wrote atomic ZORA corrections to ./o2_zora_so.zora_so + + + Read molecular orbitals from ./o2_zora_so.movecs + + Time prior to 1st pass: 4.9 + + #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./o2_zora_so.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 57227 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.53 12531950 + Stack Space remaining (MW): 13.10 13099988 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -150.5076668834 -1.78D+02 7.23D-06 8.43D-08 5.0 + 7.18D-06 8.43D-08 + d= 0,ls=0.0,diis 2 -150.5076669044 -2.11D-08 4.11D-06 5.07D-08 5.2 + 5.95D-06 5.07D-08 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507666899177 + One electron energy = -261.343435331161 + Coulomb energy = 100.104429189705 + Exchange-Corr. energy = -16.982117476708 + Nuclear repulsion energy = 27.713456718987 + + Scaling correction = 0.059672344519 + + Numeric. integr. density = 15.999999961081 + + Total iterative time = 0.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.932346D+01 + MO Center= 5.9D-15, 5.9D-15, -2.8D-01, r^2= 3.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 0.851232 0.000000 1 O s 15 0.521895 0.000000 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.932323D+01 + MO Center= 1.0D-13, 1.0D-13, 2.8D-01, r^2= 3.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 0.851232 0.000000 2 O s 1 -0.521896 0.000000 1 O s + + Vector 3 Occ=1.000000D+00 E=-1.929181D+01 + MO Center= 4.2D-23, 4.3D-23, -3.6D-15, r^2= 2.3D-14 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 0.556969 0.576148 1 O s 43 0.414400 0.428669 2 O s + + Vector 4 Occ=1.000000D+00 E=-1.929146D+01 + MO Center= -3.3D-23, -3.2D-23, 3.6D-15, r^2= 2.4D-14 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 43 -0.557072 -0.576064 2 O s 29 0.414481 0.428612 1 O s + + Vector 5 Occ=1.000000D+00 E=-1.308102D+00 + MO Center= -1.8D-11, -1.8D-11, -4.0D-05, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 0.372094 -0.000000 1 O s 16 0.372050 -0.000000 2 O s + 3 -0.233987 -0.000000 1 O s 17 -0.233955 -0.000000 2 O s + 6 -0.191243 0.000000 1 O pz 20 0.191243 -0.000000 2 O pz + 1 -0.167183 -0.000000 1 O s 15 -0.167166 -0.000000 2 O s + + Vector 6 Occ=1.000000D+00 E=-1.249976D+00 + MO Center= -6.7D-19, -7.0D-19, -3.1D-12, r^2= 3.3D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 30 0.244637 0.249858 1 O s 44 0.244613 0.249833 2 O s + 31 -0.167453 -0.171027 1 O s 45 -0.167435 -0.171008 2 O s + 34 -0.143508 -0.146570 1 O pz 48 0.143506 0.146568 2 O pz + 29 -0.114053 -0.116487 1 O s 43 -0.114044 -0.116478 2 O s + 40 -0.021493 -0.021951 1 O d 0 54 -0.021493 -0.021951 2 O d 0 + + Vector 7 Occ=1.000000D+00 E=-8.496799D-01 + MO Center= -1.7D-11, -1.7D-11, -5.2D-05, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 0.419354 -0.000000 2 O s 2 -0.419352 0.000000 1 O s + 3 0.408112 -0.000000 1 O s 17 -0.408110 0.000000 2 O s + 15 -0.179728 0.000000 2 O s 1 0.179724 -0.000000 1 O s + 6 -0.140911 -0.000000 1 O pz 20 -0.140826 -0.000000 2 O pz + 9 -0.029421 -0.000000 1 O pz 23 -0.029404 -0.000000 2 O pz + + Vector 8 Occ=1.000000D+00 E=-7.611408D-01 + MO Center= 9.3D-18, 9.5D-18, -9.4D-11, r^2= 2.5D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 -0.288164 -0.293729 1 O s 45 0.288154 0.293718 2 O s + 30 0.280277 0.285688 1 O s 44 -0.280270 -0.285682 2 O s + 29 -0.122852 -0.125224 1 O s 43 0.122852 0.125224 2 O s + 34 0.106409 0.108464 1 O pz 48 0.106344 0.108397 2 O pz + 37 0.031680 0.032291 1 O pz 51 0.031665 0.032276 2 O pz + + Vector 9 Occ=1.000000D+00 E=-5.679413D-01 + MO Center= -5.7D-11, -5.7D-11, -6.0D-05, r^2= 4.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 0.271400 0.271469 1 O px 5 0.271468 -0.271399 1 O py + 18 0.271334 0.271403 2 O px 19 0.271402 -0.271333 2 O py + 7 0.084765 0.084787 1 O px 8 0.084787 -0.084765 1 O py + 21 0.084744 0.084765 2 O px 22 0.084765 -0.084743 2 O py + + Vector 10 Occ=1.000000D+00 E=-5.670961D-01 + MO Center= -6.1D-11, -6.1D-11, -6.0D-05, r^2= 4.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 5 -0.271242 -0.271172 1 O py 4 -0.271171 0.271241 1 O px + 19 -0.271176 -0.271106 2 O py 18 -0.271106 0.271176 2 O px + 8 -0.085032 -0.085010 1 O py 7 -0.085010 0.085032 1 O px + 22 -0.085010 -0.084988 2 O py 21 -0.084988 0.085010 2 O px + + Vector 11 Occ=1.000000D+00 E=-5.543649D-01 + MO Center= 1.3D-10, 1.3D-10, 6.7D-05, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 6 0.531350 -0.000000 1 O pz 20 -0.531328 0.000000 2 O pz + 17 -0.257524 0.000000 2 O s 3 -0.257451 0.000000 1 O s + 9 0.150995 -0.000000 1 O pz 23 -0.150993 0.000000 2 O pz + 16 0.123497 -0.000000 2 O s 2 0.123437 -0.000000 1 O s + 15 -0.062240 0.000000 2 O s 1 -0.062214 0.000000 1 O s + + Vector 12 Occ=1.000000D+00 E=-5.143709D-01 + MO Center= -3.2D-17, -3.2D-17, 3.6D-09, r^2= 4.5D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 34 -0.369260 -0.367380 1 O pz 48 0.369250 0.367370 2 O pz + 45 0.195787 0.194790 2 O s 31 0.195729 0.194733 1 O s + 51 0.113616 0.113038 2 O pz 37 -0.113614 -0.113036 1 O pz + 44 -0.087798 -0.087351 2 O s 30 -0.087751 -0.087305 1 O s + 43 0.046744 0.046506 2 O s 29 0.046724 0.046486 1 O s + + Vector 13 Occ=1.000000D+00 E=-4.654663D-01 + MO Center= 9.8D-17, 9.5D-17, 5.2D-10, r^2= 8.5D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 32 0.359230 -0.000000 1 O px 33 -0.000000 0.359229 1 O py + 46 0.359179 -0.000000 2 O px 47 -0.000000 0.359178 2 O py + 35 0.144289 -0.000000 1 O px 36 -0.000000 0.144289 1 O py + 49 0.144271 -0.000000 2 O px 50 -0.000000 0.144271 2 O py + 55 0.027092 -0.000000 2 O d 1 53 0.000000 -0.027092 2 O d -1 + + Vector 14 Occ=1.000000D+00 E=-4.647268D-01 + MO Center= -4.2D-19, -4.2D-19, -5.6D-16, r^2= 8.5D-12 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 33 -0.010305 -0.358734 1 O py 32 0.358733 -0.010305 1 O px + 47 -0.010303 -0.358684 2 O py 46 0.358683 -0.010303 2 O px + 36 -0.004153 -0.144581 1 O py 35 0.144580 -0.004153 1 O px + 50 -0.004153 -0.144563 2 O py 49 0.144562 -0.004153 2 O px + 53 0.000778 0.027098 2 O d -1 55 0.027098 -0.000778 2 O d 1 + + Vector 15 Occ=1.000000D+00 E=-3.216395D-01 + MO Center= 7.0D-12, 7.0D-12, 6.0D-05, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 18 -0.311438 -0.311495 2 O px 19 -0.311495 0.311437 2 O py + 4 0.311392 0.311449 1 O px 5 0.311449 -0.311392 1 O py + 21 -0.153605 -0.153633 2 O px 22 -0.153633 0.153605 2 O py + 7 0.153580 0.153608 1 O px 8 0.153608 -0.153580 1 O py + + Vector 16 Occ=1.000000D+00 E=-3.205754D-01 + MO Center= 7.0D-12, 7.0D-12, 6.0D-05, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 19 -0.311241 -0.311183 2 O py 18 -0.311182 0.311241 2 O px + 5 0.311196 0.311137 1 O py 4 0.311137 -0.311195 1 O px + 22 -0.154192 -0.154163 2 O py 21 -0.154163 0.154192 2 O px + 8 0.154167 0.154138 1 O py 7 0.154138 -0.154167 1 O px + + Vector 17 Occ=0.000000D+00 E=-1.285941D-01 + MO Center= 9.5D-19, 1.6D-18, -5.0D-10, r^2= 7.9D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 46 0.411337 -0.000000 2 O px 47 -0.000000 0.411337 2 O py + 32 -0.411312 0.000000 1 O px 33 0.000000 -0.411311 1 O py + 49 0.278642 -0.000000 2 O px 50 -0.000000 0.278642 2 O py + 35 -0.278614 0.000000 1 O px 36 0.000000 -0.278613 1 O py + + Vector 18 Occ=0.000000D+00 E=-1.276854D-01 + MO Center= 8.8D-21, 8.8D-21, 1.0D-16, r^2= 4.8D-13 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 47 -0.009347 -0.410796 2 O py 46 0.410795 -0.009347 2 O px + 33 0.009346 0.410771 1 O py 32 -0.410770 0.009346 1 O px + 50 -0.006358 -0.279435 2 O py 49 0.279434 -0.006358 2 O px + 36 0.006357 0.279406 1 O py 35 -0.279406 0.006357 1 O px + + Vector 19 Occ=0.000000D+00 E= 1.497939D-01 + MO Center= 9.5D-12, 9.5D-12, 1.8D-05, r^2= 1.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 1.020012 -0.000000 2 O s 3 -1.020007 0.000000 1 O s + 23 -0.910592 0.000000 2 O pz 9 -0.910584 0.000000 1 O pz + 20 -0.521052 0.000000 2 O pz 6 -0.521031 0.000000 1 O pz + 2 0.229221 0.000000 1 O s 16 -0.229207 -0.000000 2 O s + 1 -0.099828 0.000000 1 O s 15 0.099827 -0.000000 2 O s + + Vector 20 Occ=0.000000D+00 E= 1.866842D-01 + MO Center= 2.1D-17, 2.1D-17, -6.8D-13, r^2= 3.3D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 0.807498 0.809756 2 O s 31 -0.807493 -0.809751 1 O s + 51 -0.706755 -0.708732 2 O pz 37 -0.706751 -0.708728 1 O pz + 48 -0.337351 -0.338295 2 O pz 34 -0.337338 -0.338281 1 O pz + 30 0.157258 0.157698 1 O s 44 -0.157247 -0.157687 2 O s + 29 -0.074797 -0.075006 1 O s 43 0.074796 0.075005 2 O s + + Vector 21 Occ=0.000000D+00 E= 4.414362D-01 + MO Center= -5.6D-12, -5.6D-12, -2.4D-04, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 1.232057 0.000000 1 O pz 23 1.231857 0.000000 2 O pz + 17 -1.159384 -0.000000 2 O s 3 1.159284 0.000000 1 O s + 6 -0.617911 -0.000000 1 O pz 20 -0.617828 -0.000000 2 O pz + 26 -0.134261 -0.000000 2 O d 0 12 0.134258 0.000000 1 O d 0 + 16 -0.095387 -0.000000 2 O s 2 0.095353 0.000000 1 O s + + Vector 22 Occ=0.000000D+00 E= 4.620152D-01 + MO Center= 3.9D-16, 3.9D-16, -6.5D-08, r^2= 7.8D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 37 0.834200 0.833184 1 O pz 51 0.834042 0.833026 2 O pz + 45 -0.785406 -0.784449 2 O s 31 0.785334 0.784378 1 O s + 34 -0.457268 -0.456711 1 O pz 48 -0.457200 -0.456643 2 O pz + 54 -0.098970 -0.098850 2 O d 0 40 0.098967 0.098847 1 O d 0 + 44 -0.082563 -0.082462 2 O s 30 0.082543 0.082442 1 O s + + Vector 23 Occ=0.000000D+00 E= 4.838228D-01 + MO Center= -5.0D-13, -5.0D-13, -9.9D-05, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 -0.316755 0.316946 1 O py 7 -0.316943 -0.316752 1 O px + 22 -0.316598 0.316789 2 O py 21 -0.316786 -0.316595 2 O px + 5 0.283267 -0.283438 1 O py 4 0.283435 0.283264 1 O px + 19 0.283207 -0.283378 2 O py 18 0.283376 0.283204 2 O px + 25 -0.022880 0.022894 2 O d -1 27 0.022894 0.022880 2 O d 1 + + Vector 24 Occ=0.000000D+00 E= 4.845017D-01 + MO Center= -5.5D-13, -5.5D-13, -9.9D-05, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 -0.317002 0.316802 1 O px 8 -0.316799 -0.316999 1 O py + 21 -0.316845 0.316645 2 O px 22 -0.316642 -0.316842 2 O py + 4 0.283734 -0.283555 1 O px 5 0.283552 0.283732 1 O py + 18 0.283674 -0.283495 2 O px 19 0.283492 0.283672 2 O py + 27 0.022973 -0.022958 2 O d 1 25 -0.022958 -0.022972 2 O d -1 + + Vector 25 Occ=0.000000D+00 E= 5.264321D-01 + MO Center= 1.2D-15, 1.2D-15, -2.1D-08, r^2= 1.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 36 -0.000000 0.440969 1 O py 35 0.440965 -0.000000 1 O px + 50 -0.000000 0.440759 2 O py 49 0.440755 -0.000000 2 O px + 33 0.000000 -0.419905 1 O py 32 -0.419902 0.000000 1 O px + 47 0.000000 -0.419818 2 O py 46 -0.419815 0.000000 2 O px + 53 -0.000000 0.038301 2 O d -1 55 -0.038300 0.000000 2 O d 1 + + Vector 26 Occ=0.000000D+00 E= 5.271870D-01 + MO Center= 3.5D-19, 3.3D-19, -9.4D-16, r^2= 7.8D-12 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 -0.440834 -0.005410 1 O px 36 -0.005410 0.440830 1 O py + 49 -0.440623 -0.005407 2 O px 50 -0.005407 0.440619 2 O py + 32 0.420141 0.005156 1 O px 33 0.005156 -0.420137 1 O py + 46 0.420053 0.005155 2 O px 47 0.005155 -0.420050 2 O py + 55 0.038415 0.000471 2 O d 1 53 -0.000471 0.038414 2 O d -1 + + Vector 27 Occ=0.000000D+00 E= 5.493456D-01 + MO Center= 9.8D-12, 9.8D-12, 2.2D-04, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 23 0.923906 0.000000 2 O pz 9 -0.923638 -0.000000 1 O pz + 20 -0.455266 -0.000000 2 O pz 6 0.455146 0.000000 1 O pz + 3 0.319614 -0.000000 1 O s 17 0.319343 -0.000000 2 O s + 12 0.068295 0.000000 1 O d 0 26 0.068256 0.000000 2 O d 0 + 2 0.033950 -0.000000 1 O s 16 0.033928 -0.000000 2 O s + + Vector 28 Occ=0.000000D+00 E= 5.574070D-01 + MO Center= -3.7D-15, -3.7D-15, 1.3D-08, r^2= 2.3D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 51 -0.653352 -0.651776 2 O pz 37 0.653149 0.651573 1 O pz + 48 0.326545 0.325758 2 O pz 34 -0.326445 -0.325657 1 O pz + 31 -0.209866 -0.209360 1 O s 45 -0.209661 -0.209155 2 O s + 40 -0.048224 -0.048107 1 O d 0 54 -0.048193 -0.048077 2 O d 0 + + Vector 29 Occ=0.000000D+00 E= 5.856109D-01 + MO Center= -1.4D-12, -1.4D-12, 9.8D-05, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 22 -0.603108 0.602442 2 O py 21 -0.602438 -0.603104 2 O px + 8 0.603028 -0.602363 1 O py 7 0.602359 0.603024 1 O px + 19 0.267963 -0.267667 2 O py 18 0.267665 0.267961 2 O px + 5 -0.267887 0.267591 1 O py 4 -0.267589 -0.267885 1 O px + + Vector 30 Occ=0.000000D+00 E= 5.862185D-01 + MO Center= -1.4D-12, -1.4D-12, 9.8D-05, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 -0.602375 0.603013 2 O px 22 -0.603009 -0.602371 2 O py + 7 0.602296 -0.602933 1 O px 8 0.602929 0.602292 1 O py + 18 0.267985 -0.268268 2 O px 19 0.268266 0.267983 2 O py + 4 -0.267908 0.268192 1 O px 5 -0.268190 -0.267907 1 O py + + Vector 31 Occ=0.000000D+00 E= 6.314503D-01 + MO Center= 2.2D-16, 2.2D-16, 6.3D-09, r^2= 6.5D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 50 -0.000000 0.835837 2 O py 49 0.835831 -0.000000 2 O px + 36 0.000000 -0.835732 1 O py 35 -0.835727 0.000000 1 O px + 47 0.000000 -0.409655 2 O py 46 -0.409653 0.000000 2 O px + 33 -0.000000 0.409548 1 O py 32 0.409546 -0.000000 1 O px + + Vector 32 Occ=0.000000D+00 E= 6.321565D-01 + MO Center= -5.5D-21, -5.4D-21, 5.4D-16, r^2= 1.5D-12 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 49 -0.835454 -0.014215 2 O px 50 -0.014215 0.835448 2 O py + 35 0.835349 0.014214 1 O px 36 0.014214 -0.835344 1 O py + 46 0.410028 0.006977 2 O px 47 0.006977 -0.410025 2 O py + 32 -0.409921 -0.006975 1 O px 33 -0.006975 0.409918 1 O py + + Vector 33 Occ=0.000000D+00 E= 8.866425D-01 + MO Center= -7.4D-12, -7.4D-12, -8.4D-07, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -1.028311 -0.000000 1 O s 16 -1.028254 -0.000000 2 O s + 3 -0.912020 -0.000000 1 O s 17 -0.911832 -0.000000 2 O s + 12 0.151267 -0.000000 1 O d 0 26 0.151266 -0.000000 2 O d 0 + 15 0.099178 0.000000 2 O s 1 0.099178 0.000000 1 O s + 20 0.081445 0.000000 2 O pz 6 -0.081431 -0.000000 1 O pz + + Vector 34 Occ=0.000000D+00 E= 9.177381D-01 + MO Center= -5.9D-19, -5.9D-19, 4.9D-12, r^2= 6.7D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 30 0.726332 0.728752 1 O s 44 0.726295 0.728714 2 O s + 31 0.643897 0.646042 1 O s 45 0.643775 0.645919 2 O s + 40 -0.109655 -0.110020 1 O d 0 54 -0.109654 -0.110020 2 O d 0 + 43 -0.071231 -0.071469 2 O s 29 -0.071231 -0.071468 1 O s + 48 -0.066631 -0.066853 2 O pz 34 0.066622 0.066844 1 O pz + + Vector 35 Occ=0.000000D+00 E= 1.473630D+00 + MO Center= 3.1D-14, 3.6D-14, -8.4D-06, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 0.305205 -0.302047 1 O d -1 13 -0.302047 -0.305205 1 O d 1 + 25 -0.305189 0.302031 2 O d -1 27 0.302031 0.305189 2 O d 1 + 19 -0.081372 0.080530 2 O py 18 -0.080530 -0.081372 2 O px + 5 -0.081368 0.080526 1 O py 4 -0.080526 -0.081368 1 O px + + Vector 36 Occ=0.000000D+00 E= 1.473739D+00 + MO Center= 3.1D-14, 3.5D-14, -8.4D-06, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 13 -0.302031 0.305209 1 O d 1 11 0.305209 0.302031 1 O d -1 + 27 0.302015 -0.305193 2 O d 1 25 -0.305193 -0.302015 2 O d -1 + 18 -0.080611 0.081459 2 O px 19 -0.081459 -0.080611 2 O py + 4 -0.080607 0.081455 1 O px 5 -0.081455 -0.080607 1 O py + + Vector 37 Occ=0.000000D+00 E= 1.506916D+00 + MO Center= -2.2D-19, -4.0D-19, 5.6D-12, r^2= 8.4D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 39 -0.000000 0.428584 1 O d -1 41 -0.428584 0.000000 1 O d 1 + 53 0.000000 -0.428564 2 O d -1 55 0.428563 -0.000000 2 O d 1 + 47 0.000000 -0.125536 2 O py 46 -0.125536 0.000000 2 O px + 33 0.000000 -0.125529 1 O py 32 -0.125529 0.000000 1 O px + + Vector 38 Occ=0.000000D+00 E= 1.507040D+00 + MO Center= 3.4D-20, 8.2D-21, -5.6D-10, r^2= 9.8D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 -0.209001 -0.374156 1 O d 1 39 0.374156 -0.209001 1 O d -1 + 55 0.208991 0.374139 2 O d 1 53 -0.374139 0.208991 2 O d -1 + 46 -0.061285 -0.109713 2 O px 47 -0.109713 0.061285 2 O py + 32 -0.061281 -0.109707 1 O px 33 -0.109707 0.061281 1 O py + + Vector 39 Occ=0.000000D+00 E= 1.507549D+00 + MO Center= -1.6D-13, 5.7D-13, -3.0D-05, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 14 -0.456066 0.124714 1 O d 2 10 0.124712 0.456060 1 O d -2 + 28 -0.456017 0.124701 2 O d 2 24 0.124699 0.456011 2 O d -2 + + Vector 40 Occ=0.000000D+00 E= 1.507652D+00 + MO Center= -1.6D-13, 5.7D-13, -3.0D-05, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 -0.124640 0.456087 1 O d -2 14 0.456080 0.124638 1 O d 2 + 24 -0.124626 0.456037 2 O d -2 28 0.456031 0.124625 2 O d 2 + + Vector 41 Occ=0.000000D+00 E= 1.563133D+00 + MO Center= 9.3D-20, 9.2D-20, 3.2D-12, r^2= 5.5D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 38 -0.332666 -0.335971 1 O d -2 42 -0.335971 0.332665 1 O d 2 + 52 -0.332636 -0.335941 2 O d -2 56 -0.335941 0.332636 2 O d 2 + + Vector 42 Occ=0.000000D+00 E= 1.563237D+00 + MO Center= 8.5D-28, -1.2D-27, 1.1D-24, r^2= 2.3D-23 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 42 0.334952 -0.333692 1 O d 2 38 -0.333692 -0.334952 1 O d -2 + 56 0.334922 -0.333662 2 O d 2 52 -0.333662 -0.334922 2 O d -2 + + Vector 43 Occ=0.000000D+00 E= 1.581172D+00 + MO Center= 2.9D-13, 2.9D-13, 2.1D-05, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 3.132446 0.000000 2 O s 3 -3.132407 -0.000000 1 O s + 16 1.372741 0.000000 2 O s 2 -1.372693 -0.000000 1 O s + 9 -1.225733 -0.000000 1 O pz 23 -1.225730 -0.000000 2 O pz + 20 -0.095128 -0.000000 2 O pz 6 -0.095123 -0.000000 1 O pz + 26 -0.089095 -0.000000 2 O d 0 12 0.089088 0.000000 1 O d 0 + + Vector 44 Occ=0.000000D+00 E= 1.623200D+00 + MO Center= -1.3D-19, -1.3D-19, -3.1D-13, r^2= 3.3D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 2.189232 2.218417 2 O s 31 -2.189207 -2.218392 1 O s + 44 0.967326 0.980221 2 O s 30 -0.967295 -0.980191 1 O s + 37 -0.851792 -0.863147 1 O pz 51 -0.851789 -0.863145 2 O pz + 48 -0.065903 -0.066781 2 O pz 34 -0.065899 -0.066777 1 O pz + 54 -0.062175 -0.063004 2 O d 0 40 0.062170 0.062999 1 O d 0 + + Vector 45 Occ=0.000000D+00 E= 1.881675D+00 + MO Center= -2.4D-14, 3.9D-13, 3.0D-05, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 0.454251 -0.277983 2 O d 2 24 -0.277981 -0.454248 2 O d -2 + 14 -0.454213 0.277959 1 O d 2 10 0.277957 0.454209 1 O d -2 + + Vector 46 Occ=0.000000D+00 E= 1.881791D+00 + MO Center= -2.4D-14, 3.9D-13, 3.0D-05, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 0.278034 -0.454220 2 O d -2 28 -0.454217 -0.278031 2 O d 2 + 10 -0.278010 0.454182 1 O d -2 14 0.454178 0.278008 1 O d 2 + + Vector 47 Occ=0.000000D+00 E= 1.952558D+00 + MO Center= -6.7D-20, -6.8D-20, -1.3D-12, r^2= 1.5D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 56 -0.374825 0.378310 2 O d 2 52 -0.378310 -0.374825 2 O d -2 + 42 0.374799 -0.378284 1 O d 2 38 0.378283 0.374799 1 O d -2 + + Vector 48 Occ=0.000000D+00 E= 1.952675D+00 + MO Center= -6.7D-27, -6.5D-27, -5.4D-25, r^2= 2.0D-21 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 52 -0.362873 -0.389790 2 O d -2 56 0.389789 -0.362873 2 O d 2 + 38 0.362847 0.389762 1 O d -2 42 -0.389762 0.362847 1 O d 2 + + Vector 49 Occ=0.000000D+00 E= 2.309919D+00 + MO Center= -4.7D-13, -4.7D-13, -1.3D-04, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 0.720238 -0.000000 1 O d 0 26 0.720028 -0.000000 2 O d 0 + 2 0.585290 -0.000000 1 O s 16 0.585234 -0.000000 2 O s + 9 0.404779 -0.000000 1 O pz 23 -0.404583 0.000000 2 O pz + 20 0.345846 -0.000000 2 O pz 6 -0.345696 0.000000 1 O pz + 3 0.232564 -0.000000 1 O s 17 0.232111 -0.000000 2 O s + + Vector 50 Occ=0.000000D+00 E= 2.348140D+00 + MO Center= 6.7D-21, 8.3D-21, 1.4D-12, r^2= 9.4D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -0.513142 -0.503976 1 O d 0 54 -0.512985 -0.503821 2 O d 0 + 30 -0.427119 -0.419489 1 O s 44 -0.427076 -0.419447 2 O s + 37 -0.285928 -0.280820 1 O pz 51 0.285782 0.280677 2 O pz + 48 -0.244386 -0.240021 2 O pz 34 0.244274 0.239911 1 O pz + 31 -0.168311 -0.165305 1 O s 45 -0.167974 -0.164973 2 O s + + Vector 51 Occ=0.000000D+00 E= 2.429220D+00 + MO Center= 1.8D-11, 1.8D-11, 1.4D-04, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 -2.300542 0.000000 2 O s 3 2.300495 -0.000000 1 O s + 26 -1.072282 0.000000 2 O d 0 12 1.072140 -0.000000 1 O d 0 + 23 1.000425 -0.000000 2 O pz 9 1.000355 -0.000000 1 O pz + 6 0.710293 -0.000000 1 O pz 20 0.710231 -0.000000 2 O pz + 16 -0.308984 0.000000 2 O s 2 0.308870 -0.000000 1 O s + + Vector 52 Occ=0.000000D+00 E= 2.454959D+00 + MO Center= -1.8D-18, -1.8D-18, 4.2D-11, r^2= 7.2D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 1.622109 1.612585 2 O s 31 -1.622074 -1.612549 1 O s + 54 0.760241 0.755777 2 O d 0 40 -0.760135 -0.755671 1 O d 0 + 51 -0.704175 -0.700040 2 O pz 37 -0.704122 -0.699988 1 O pz + 34 -0.505779 -0.502809 1 O pz 48 -0.505733 -0.502763 2 O pz + 44 0.221378 0.220078 2 O s 30 -0.221291 -0.219991 1 O s + + Vector 53 Occ=0.000000D+00 E= 2.465280D+00 + MO Center= -8.9D-12, -8.9D-12, 1.0D-05, r^2= 6.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 25 0.494477 -0.494715 2 O d -1 27 -0.494712 -0.494474 2 O d 1 + 11 0.494467 -0.494705 1 O d -1 13 -0.494702 -0.494464 1 O d 1 + 8 0.203615 -0.203713 1 O py 22 -0.203615 0.203713 2 O py + 7 0.203712 0.203614 1 O px 21 -0.203712 -0.203614 2 O px + 5 0.052324 -0.052349 1 O py 4 0.052349 0.052323 1 O px + + Vector 54 Occ=0.000000D+00 E= 2.465375D+00 + MO Center= -8.8D-12, -8.8D-12, 1.0D-05, r^2= 6.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 27 0.494718 -0.494473 2 O d 1 25 -0.494470 -0.494715 2 O d -1 + 13 0.494708 -0.494463 1 O d 1 11 -0.494460 -0.494705 1 O d -1 + 7 -0.203684 0.203583 1 O px 21 0.203683 -0.203583 2 O px + 8 -0.203582 -0.203682 1 O py 22 0.203581 0.203682 2 O py + 4 -0.052385 0.052359 1 O px 5 -0.052359 -0.052385 1 O py + + Vector 55 Occ=0.000000D+00 E= 2.507740D+00 + MO Center= 7.9D-19, 9.4D-19, 1.5D-11, r^2= 7.4D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 53 -0.000000 0.699409 2 O d -1 55 -0.699404 0.000000 2 O d 1 + 39 -0.000000 0.699396 1 O d -1 41 -0.699392 0.000000 1 O d 1 + 36 -0.000000 0.284012 1 O py 50 0.000000 -0.284012 2 O py + 35 0.284011 -0.000000 1 O px 49 -0.284010 0.000000 2 O px + 33 -0.000000 0.077072 1 O py 32 0.077071 -0.000000 1 O px + + Vector 56 Occ=0.000000D+00 E= 2.507835D+00 + MO Center= 7.5D-20, 7.1D-20, 9.0D-14, r^2= 1.6D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 55 0.698521 0.035204 2 O d 1 53 -0.035204 0.698517 2 O d -1 + 41 0.698508 0.035204 1 O d 1 39 -0.035204 0.698504 1 O d -1 + 35 -0.283607 -0.014293 1 O px 49 0.283606 0.014293 2 O px + 36 -0.014293 0.283605 1 O py 50 0.014293 -0.283605 2 O py + 32 -0.077026 -0.003882 1 O px 33 -0.003882 0.077026 1 O py + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 18 19 6 18 19 6 1 + overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 19 6 18 3 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 15 19 20 18 17 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.999996 -7.000004 16.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 0 1 0.000343 0.000052 0.000291 0.000000 + + 2 2 0 0 -7.489360 -4.322081 -3.167279 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 -7.489360 -4.322081 -3.167279 0.000000 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -7.794871 -16.512656 -12.614557 21.332342 + + + Parallel integral file used 3 records with 0 large values + + Line search: + step= 1.00 grad=-1.2D-07 hess=-1.1D-07 energy= -150.507667 mode=negative + new step= 2.00 predicted energy= -150.507667 + + -------- + 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 -0.61092767 + 2 O 8.0000 0.00000000 0.00000000 0.61092767 + + Atomic Mass + ----------- + + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 27.7179654717 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O DZVP (DFT Orbital) 6 14 3s2p1d + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 16 + Alpha electrons : 9 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 28 + number of shells: 12 + 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: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 6.0 1454 + Grid pruning is: on + Number of quadrature shells: 200 + 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 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -149.52590251 + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Forcing recalculation of ZORA corrections + Generating atomic ZORA corrections + ---------------------------------- + + + Grid_pts file = ./o2_zora_so.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 36 Max. recs in file = 305191 + + + Wrote atomic ZORA corrections to ./o2_zora_so.zora_so + + + Read molecular orbitals from ./o2_zora_so.movecs + + Time prior to 1st pass: 5.8 + + #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./o2_zora_so.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 57227 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.53 12531950 + Stack Space remaining (MW): 13.10 13099988 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -150.5076670169 -1.78D+02 1.09D-05 1.65D-07 5.9 + 1.44D-05 1.65D-07 + d= 0,ls=0.0,diis 2 -150.5076669430 7.39D-08 7.30D-06 6.59D-07 6.0 + 1.13D-05 6.59D-07 + d= 0,ls=0.0,diis 3 -150.5076670588 -1.16D-07 1.90D-06 2.28D-08 6.2 + 1.89D-06 2.28D-08 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507667062935 + One electron energy = -261.351988899307 + Coulomb energy = 100.108644282195 + Exchange-Corr. energy = -16.982287917531 + Nuclear repulsion energy = 27.717965471708 + + Scaling correction = 0.059672263849 + + Numeric. integr. density = 16.000000000856 + + Total iterative time = 0.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.932341D+01 + MO Center= 2.4D-14, 2.4D-14, 3.8D-03, r^2= 3.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 0.708247 0.000000 2 O s 1 0.703815 0.000000 1 O s + + Vector 2 Occ=1.000000D+00 E=-1.932321D+01 + MO Center= 7.1D-14, 7.1D-14, -3.8D-03, r^2= 3.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 -0.708248 -0.000000 1 O s 15 0.703816 0.000000 2 O s + + Vector 3 Occ=1.000000D+00 E=-1.929177D+01 + MO Center= 4.7D-23, 5.0D-23, 4.6D-17, r^2= 2.3D-14 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 43 0.482807 0.517267 2 O s 29 0.481024 0.515357 1 O s + + Vector 4 Occ=1.000000D+00 E=-1.929144D+01 + MO Center= -3.4D-23, -3.6D-23, -4.6D-17, r^2= 2.4D-14 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 0.482658 0.517425 1 O s 43 -0.480875 -0.515514 2 O s + + Vector 5 Occ=1.000000D+00 E=-1.308248D+00 + MO Center= -6.0D-11, -6.0D-11, 4.9D-07, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 0.372061 -0.000000 2 O s 2 0.372060 -0.000000 1 O s + 17 -0.233920 0.000000 2 O s 3 -0.233919 0.000000 1 O s + 20 0.191299 0.000000 2 O pz 6 -0.191299 -0.000000 1 O pz + 15 -0.167174 0.000000 2 O s 1 -0.167174 0.000000 1 O s + + Vector 6 Occ=1.000000D+00 E=-1.250131D+00 + MO Center= -2.0D-18, -2.1D-18, 3.8D-14, r^2= 3.3D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 44 0.242707 0.251696 2 O s 30 0.242707 0.251696 1 O s + 45 -0.166097 -0.172249 2 O s 31 -0.166097 -0.172249 1 O s + 48 0.142425 0.147699 2 O pz 34 -0.142425 -0.147699 1 O pz + 43 -0.113158 -0.117349 2 O s 29 -0.113158 -0.117349 1 O s + 54 -0.021329 -0.022119 2 O d 0 40 -0.021329 -0.022119 1 O d 0 + + Vector 7 Occ=1.000000D+00 E=-8.496088D-01 + MO Center= 4.2D-11, 4.2D-11, 6.4D-07, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -0.419330 -0.000000 1 O s 16 0.419330 0.000000 2 O s + 17 -0.408122 0.000000 2 O s 3 0.408122 -0.000000 1 O s + 1 0.179719 -0.000000 1 O s 15 -0.179719 0.000000 2 O s + 20 -0.140934 -0.000000 2 O pz 6 -0.140933 -0.000000 1 O pz + 23 -0.029429 -0.000000 2 O pz 9 -0.029429 -0.000000 1 O pz + + Vector 8 Occ=1.000000D+00 E=-7.610724D-01 + MO Center= 2.1D-17, 2.1D-17, 1.2D-12, r^2= 2.5D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 0.288020 0.293857 2 O s 31 -0.288020 -0.293857 1 O s + 44 -0.280125 -0.285802 2 O s 30 0.280125 0.285802 1 O s + 43 0.122787 0.125276 2 O s 29 -0.122787 -0.125276 1 O s + 48 0.106370 0.108526 2 O pz 34 0.106370 0.108525 1 O pz + 51 0.031672 0.032314 2 O pz 37 0.031672 0.032314 1 O pz + + Vector 9 Occ=1.000000D+00 E=-5.679980D-01 + MO Center= -1.4D-10, -1.4D-10, 7.5D-07, r^2= 4.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 19 -0.271406 0.271393 2 O py 18 -0.271393 -0.271406 2 O px + 5 -0.271405 0.271392 1 O py 4 -0.271392 -0.271405 1 O px + 22 -0.084755 0.084751 2 O py 21 -0.084751 -0.084755 2 O px + 8 -0.084755 0.084751 1 O py 7 -0.084751 -0.084755 1 O px + + Vector 10 Occ=1.000000D+00 E=-5.671528D-01 + MO Center= -1.6D-10, -1.6D-10, 7.4D-07, r^2= 4.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 18 0.271165 -0.271179 2 O px 19 0.271179 0.271165 2 O py + 4 0.271165 -0.271178 1 O px 5 0.271178 0.271165 1 O py + 21 0.084996 -0.085000 2 O px 22 0.085000 0.084996 2 O py + 7 0.084996 -0.085000 1 O px 8 0.085000 0.084996 1 O py + + Vector 11 Occ=1.000000D+00 E=-5.543842D-01 + MO Center= 3.6D-10, 3.6D-10, -8.2D-07, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 20 0.531327 -0.000000 2 O pz 6 -0.531327 0.000000 1 O pz + 3 0.257545 -0.000000 1 O s 17 0.257544 -0.000000 2 O s + 23 0.150974 -0.000000 2 O pz 9 -0.150974 0.000000 1 O pz + 2 -0.123479 0.000000 1 O s 16 -0.123478 0.000000 2 O s + 1 0.062235 -0.000000 1 O s 15 0.062234 -0.000000 2 O s + + Vector 12 Occ=1.000000D+00 E=-5.143837D-01 + MO Center= -3.7D-16, -3.7D-16, -4.4D-11, r^2= 4.5D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 48 -0.368581 -0.368036 2 O pz 34 0.368581 0.368036 1 O pz + 31 -0.195446 -0.195157 1 O s 45 -0.195445 -0.195156 2 O s + 37 0.113395 0.113227 1 O pz 51 -0.113395 -0.113227 2 O pz + 30 0.087621 0.087492 1 O s 44 0.087621 0.087491 2 O s + 29 -0.046655 -0.046586 1 O s 43 -0.046655 -0.046586 2 O s + + Vector 13 Occ=1.000000D+00 E=-4.655296D-01 + MO Center= 4.6D-16, 4.6D-16, -6.4D-12, r^2= 8.5D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 46 0.359206 -0.000000 2 O px 47 -0.000000 0.359206 2 O py + 32 0.359206 -0.000000 1 O px 33 -0.000000 0.359206 1 O py + 49 0.144257 -0.000000 2 O px 50 -0.000000 0.144257 2 O py + 35 0.144257 -0.000000 1 O px 36 -0.000000 0.144257 1 O py + 41 -0.027099 0.000000 1 O d 1 39 -0.000000 0.027099 1 O d -1 + + Vector 14 Occ=1.000000D+00 E=-4.647901D-01 + MO Center= -1.1D-18, -1.1D-18, 7.0D-18, r^2= 8.5D-12 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 47 -0.355107 -0.051756 2 O py 46 0.051756 -0.355107 2 O px + 33 -0.355106 -0.051756 1 O py 32 0.051756 -0.355106 1 O px + 50 -0.143097 -0.020856 2 O py 49 0.020856 -0.143097 2 O px + 36 -0.143096 -0.020856 1 O py 35 0.020856 -0.143096 1 O px + 39 -0.026833 -0.003911 1 O d -1 41 -0.003911 0.026833 1 O d 1 + + Vector 15 Occ=1.000000D+00 E=-3.215690D-01 + MO Center= -2.0D-11, -2.0D-11, -7.4D-07, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 5 0.311406 -0.311491 1 O py 4 0.311491 0.311406 1 O px + 19 -0.311405 0.311491 2 O py 18 -0.311491 -0.311405 2 O px + 8 0.153618 -0.153660 1 O py 7 0.153660 0.153618 1 O px + 22 -0.153618 0.153660 2 O py 21 -0.153660 -0.153618 2 O px + + Vector 16 Occ=1.000000D+00 E=-3.205048D-01 + MO Center= -2.0D-11, -2.0D-11, -7.4D-07, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 -0.311237 0.311151 1 O px 5 -0.311151 -0.311237 1 O py + 18 0.311236 -0.311151 2 O px 19 0.311151 0.311236 2 O py + 7 -0.154219 0.154177 1 O px 8 -0.154177 -0.154219 1 O py + 21 0.154218 -0.154176 2 O px 22 0.154176 0.154218 2 O py + + Vector 17 Occ=0.000000D+00 E=-1.285229D-01 + MO Center= 3.2D-18, 3.4D-18, 6.1D-12, r^2= 7.9D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 32 0.411329 -0.000000 1 O px 33 -0.000000 0.411329 1 O py + 46 -0.411328 0.000000 2 O px 47 0.000000 -0.411328 2 O py + 35 0.278684 -0.000000 1 O px 36 -0.000000 0.278684 1 O py + 49 -0.278684 0.000000 2 O px 50 0.000000 -0.278684 2 O py + + Vector 18 Occ=0.000000D+00 E=-1.276142D-01 + MO Center= -1.4D-20, -1.5D-20, -1.3D-18, r^2= 4.7D-13 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 33 -0.408827 -0.041156 1 O py 32 0.041156 -0.408827 1 O px + 47 0.408827 0.041156 2 O py 46 -0.041156 0.408827 2 O px + 36 -0.278144 -0.028000 1 O py 35 0.028000 -0.278144 1 O px + 50 0.278143 0.028000 2 O py 49 -0.028000 0.278143 2 O px + + Vector 19 Occ=0.000000D+00 E= 1.500083D-01 + MO Center= -9.8D-11, -9.8D-11, -2.2D-07, r^2= 1.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 1.020993 -0.000000 1 O s 17 -1.020993 0.000000 2 O s + 9 0.911272 -0.000000 1 O pz 23 0.911272 -0.000000 2 O pz + 6 0.520766 -0.000000 1 O pz 20 0.520766 -0.000000 2 O pz + 16 0.229227 -0.000000 2 O s 2 -0.229226 0.000000 1 O s + 15 -0.099854 0.000000 2 O s 1 0.099854 -0.000000 1 O s + + Vector 20 Occ=0.000000D+00 E= 1.868842D-01 + MO Center= 7.8D-16, 7.8D-16, 9.3D-15, r^2= 3.3D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 0.808198 0.810548 1 O s 45 -0.808198 -0.810548 2 O s + 37 0.707230 0.709287 1 O pz 51 0.707230 0.709287 2 O pz + 34 0.337096 0.338076 1 O pz 48 0.337096 0.338076 2 O pz + 44 0.157235 0.157693 2 O s 30 -0.157235 -0.157692 1 O s + 43 -0.074808 -0.075026 2 O s 29 0.074808 0.075026 1 O s + + Vector 21 Occ=0.000000D+00 E= 4.415230D-01 + MO Center= 1.6D-10, 1.6D-10, 2.9D-06, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 23 -1.231542 -0.000000 2 O pz 9 -1.231540 -0.000000 1 O pz + 3 -1.159185 -0.000000 1 O s 17 1.159184 0.000000 2 O s + 20 0.618103 0.000000 2 O pz 6 0.618102 0.000000 1 O pz + 12 -0.134325 -0.000000 1 O d 0 26 0.134325 0.000000 2 O d 0 + 2 -0.095540 -0.000000 1 O s 16 0.095540 0.000000 2 O s + + Vector 22 Occ=0.000000D+00 E= 4.621213D-01 + MO Center= 2.8D-13, 2.8D-13, 8.1D-10, r^2= 7.9D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 51 -0.833261 -0.833220 2 O pz 37 -0.833259 -0.833218 1 O pz + 31 -0.784695 -0.784656 1 O s 45 0.784694 0.784655 2 O s + 48 0.457135 0.457112 2 O pz 34 0.457134 0.457111 1 O pz + 40 -0.098956 -0.098951 1 O d 0 54 0.098956 0.098951 2 O d 0 + 30 -0.082632 -0.082627 1 O s 44 0.082631 0.082627 2 O s + + Vector 23 Occ=0.000000D+00 E= 4.838134D-01 + MO Center= 3.8D-10, 3.8D-10, 1.2D-06, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 22 0.316769 -0.316761 2 O py 21 0.316761 0.316769 2 O px + 8 0.316767 -0.316759 1 O py 7 0.316759 0.316767 1 O px + 19 -0.283308 0.283301 2 O py 18 -0.283301 -0.283308 2 O px + 5 -0.283307 0.283300 1 O py 4 -0.283300 -0.283307 1 O px + 11 -0.022898 0.022897 1 O d -1 13 0.022897 0.022898 1 O d 1 + + Vector 24 Occ=0.000000D+00 E= 4.844921D-01 + MO Center= 3.8D-10, 3.8D-10, 1.2D-06, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 0.316814 -0.316822 2 O px 22 0.316822 0.316814 2 O py + 7 0.316812 -0.316820 1 O px 8 0.316820 0.316812 1 O py + 18 -0.283594 0.283601 2 O px 19 -0.283601 -0.283594 2 O py + 4 -0.283593 0.283601 1 O px 5 -0.283601 -0.283593 1 O py + 13 0.022975 -0.022976 1 O d 1 11 -0.022976 -0.022975 1 O d -1 + + Vector 25 Occ=0.000000D+00 E= 5.264162D-01 + MO Center= 3.6D-14, 3.6D-14, 2.6D-10, r^2= 1.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 49 0.440858 -0.000000 2 O px 50 -0.000000 0.440858 2 O py + 36 -0.000000 0.440856 1 O py 35 0.440856 -0.000000 1 O px + 46 -0.419832 0.000000 2 O px 47 0.000000 -0.419832 2 O py + 33 0.000000 -0.419831 1 O py 32 -0.419831 0.000000 1 O px + 39 0.000000 -0.038315 1 O d -1 41 0.038315 -0.000000 1 O d 1 + + Vector 26 Occ=0.000000D+00 E= 5.271710D-01 + MO Center= 8.7D-19, 8.7D-19, 1.2D-17, r^2= 7.8D-12 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 49 -0.010092 0.440640 2 O px 50 0.440640 0.010092 2 O py + 36 0.440638 0.010092 1 O py 35 -0.010092 0.440638 1 O px + 46 0.009619 -0.419989 2 O px 47 -0.419989 -0.009619 2 O py + 33 -0.419988 -0.009619 1 O py 32 0.009619 -0.419988 1 O px + 41 -0.000880 0.038422 1 O d 1 39 -0.038422 -0.000880 1 O d -1 + + Vector 27 Occ=0.000000D+00 E= 5.493024D-01 + MO Center= 2.6D-11, 2.6D-11, -2.7D-06, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 -0.923880 0.000000 1 O pz 23 0.923876 -0.000000 2 O pz + 6 0.455131 -0.000000 1 O pz 20 -0.455130 0.000000 2 O pz + 17 0.319423 -0.000000 2 O s 3 0.319420 -0.000000 1 O s + 26 0.068256 -0.000000 2 O d 0 12 0.068256 -0.000000 1 O d 0 + 16 0.033841 -0.000000 2 O s 2 0.033841 -0.000000 1 O s + + Vector 28 Occ=0.000000D+00 E= 5.573617D-01 + MO Center= -3.6D-14, -3.6D-14, -1.6D-10, r^2= 2.3D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 37 0.652611 0.652468 1 O pz 51 -0.652608 -0.652465 2 O pz + 34 -0.326083 -0.326011 1 O pz 48 0.326081 0.326010 2 O pz + 45 -0.209496 -0.209451 2 O s 31 -0.209494 -0.209448 1 O s + 54 -0.048141 -0.048130 2 O d 0 40 -0.048141 -0.048130 1 O d 0 + + Vector 29 Occ=0.000000D+00 E= 5.856201D-01 + MO Center= -1.5D-10, -1.5D-10, -1.2D-06, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 0.602809 -0.602798 1 O py 7 0.602798 0.602809 1 O px + 22 -0.602808 0.602797 2 O py 21 -0.602797 -0.602808 2 O px + 5 -0.267782 0.267777 1 O py 4 -0.267777 -0.267782 1 O px + 19 0.267781 -0.267776 2 O py 18 0.267776 0.267781 2 O px + + Vector 30 Occ=0.000000D+00 E= 5.862277D-01 + MO Center= -1.5D-10, -1.5D-10, -1.2D-06, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 0.602717 -0.602728 1 O px 8 0.602728 0.602717 1 O py + 21 -0.602716 0.602727 2 O px 22 -0.602727 -0.602716 2 O py + 4 -0.268088 0.268093 1 O px 5 -0.268093 -0.268088 1 O py + 18 0.268087 -0.268092 2 O px 19 0.268092 0.268087 2 O py + + Vector 31 Occ=0.000000D+00 E= 6.314628D-01 + MO Center= -4.5D-16, -4.5D-16, -7.7D-11, r^2= 6.5D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 0.835877 -0.000000 1 O px 36 -0.000000 0.835877 1 O py + 50 0.000000 -0.835876 2 O py 49 -0.835876 0.000000 2 O px + 32 -0.409606 0.000000 1 O px 33 0.000000 -0.409606 1 O py + 47 -0.000000 0.409605 2 O py 46 0.409605 -0.000000 2 O px + + Vector 32 Occ=0.000000D+00 E= 6.321690D-01 + MO Center= 1.3D-19, 1.3D-19, -6.6D-18, r^2= 1.5D-12 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 -0.011191 0.835540 1 O px 36 0.835540 0.011191 1 O py + 50 -0.835539 -0.011191 2 O py 49 0.011191 -0.835539 2 O px + 32 0.005491 -0.410001 1 O px 33 -0.410001 -0.005491 1 O py + 47 0.410000 0.005491 2 O py 46 -0.005491 0.410000 2 O px + + Vector 33 Occ=0.000000D+00 E= 8.866252D-01 + MO Center= -7.8D-10, -7.8D-10, 9.8D-09, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 1.028267 0.000000 2 O s 2 1.028266 0.000000 1 O s + 17 0.911923 0.000000 2 O s 3 0.911921 0.000000 1 O s + 26 -0.151247 0.000000 2 O d 0 12 -0.151247 0.000000 1 O d 0 + 1 -0.099174 -0.000000 1 O s 15 -0.099174 -0.000000 2 O s + 6 0.081553 0.000000 1 O pz 20 -0.081552 -0.000000 2 O pz + + Vector 34 Occ=0.000000D+00 E= 9.177210D-01 + MO Center= 2.4D-17, 2.4D-17, -6.1D-14, r^2= 6.7D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 44 -0.727241 -0.727781 2 O s 30 -0.727240 -0.727781 1 O s + 45 -0.644666 -0.645145 2 O s 31 -0.644665 -0.645144 1 O s + 54 0.109783 0.109864 2 O d 0 40 0.109783 0.109864 1 O d 0 + 29 0.071321 0.071374 1 O s 43 0.071321 0.071374 2 O s + 34 -0.066792 -0.066842 1 O pz 48 0.066792 0.066842 2 O pz + + Vector 35 Occ=0.000000D+00 E= 1.473730D+00 + MO Center= 8.2D-13, 8.2D-13, 1.0D-07, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 27 -0.303810 -0.303416 2 O d 1 25 0.303416 -0.303810 2 O d -1 + 13 0.303810 0.303416 1 O d 1 11 -0.303416 0.303810 1 O d -1 + 4 0.081053 0.080948 1 O px 5 0.080948 -0.081053 1 O py + 18 0.081053 0.080948 2 O px 19 0.080948 -0.081053 2 O py + + Vector 36 Occ=0.000000D+00 E= 1.473839D+00 + MO Center= 8.2D-13, 8.2D-13, 1.0D-07, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 25 0.303422 0.303792 2 O d -1 27 -0.303792 0.303422 2 O d 1 + 11 -0.303422 -0.303792 1 O d -1 13 0.303792 -0.303422 1 O d 1 + 5 0.081036 0.081134 1 O py 4 0.081134 -0.081036 1 O px + 19 0.081036 0.081134 2 O py 18 0.081134 -0.081036 2 O px + + Vector 37 Occ=0.000000D+00 E= 1.507021D+00 + MO Center= 8.1D-17, 8.1D-17, -6.9D-14, r^2= 8.4D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 55 -0.428561 0.000000 2 O d 1 53 -0.000000 0.428561 2 O d -1 + 41 0.428560 -0.000000 1 O d 1 39 0.000000 -0.428560 1 O d -1 + 32 0.125607 -0.000000 1 O px 33 -0.000000 0.125607 1 O py + 46 0.125606 -0.000000 2 O px 47 -0.000000 0.125606 2 O py + + Vector 38 Occ=0.000000D+00 E= 1.507145D+00 + MO Center= 2.2D-20, 3.7D-20, 1.1D-11, r^2= 9.7D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 53 -0.426507 -0.041790 2 O d -1 55 -0.041790 0.426507 2 O d 1 + 39 0.426507 0.041790 1 O d -1 41 0.041790 -0.426507 1 O d 1 + 33 -0.125141 -0.012262 1 O py 32 0.012261 -0.125141 1 O px + 47 -0.125141 -0.012261 2 O py 46 0.012261 -0.125141 2 O px + + Vector 39 Occ=0.000000D+00 E= 1.507475D+00 + MO Center= 2.0D-12, 2.8D-12, 3.6D-07, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 -0.138713 0.451961 2 O d 2 14 -0.138713 0.451960 1 O d 2 + 24 0.451955 0.138711 2 O d -2 10 0.451954 0.138711 1 O d -2 + + Vector 40 Occ=0.000000D+00 E= 1.507579D+00 + MO Center= 2.0D-12, 2.8D-12, 3.6D-07, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 0.451960 -0.138716 2 O d -2 10 0.451959 -0.138716 1 O d -2 + 28 -0.138714 -0.451954 2 O d 2 14 -0.138714 -0.451953 1 O d 2 + + Vector 41 Occ=0.000000D+00 E= 1.563055D+00 + MO Center= -2.8D-18, -2.8D-18, -4.0D-14, r^2= 5.5D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 52 0.334271 0.334320 2 O d -2 56 0.334319 -0.334271 2 O d 2 + 38 0.334271 0.334319 1 O d -2 42 0.334319 -0.334271 1 O d 2 + + Vector 42 Occ=0.000000D+00 E= 1.563159D+00 + MO Center= 7.8D-28, 5.6D-28, 1.0D-24, r^2= 1.5D-23 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 56 -0.333835 0.334755 2 O d 2 52 0.334755 0.333835 2 O d -2 + 42 -0.333835 0.334755 1 O d 2 38 0.334755 0.333835 1 O d -2 + + Vector 43 Occ=0.000000D+00 E= 1.581304D+00 + MO Center= 2.4D-10, 2.4D-10, -2.5D-07, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 3.133454 0.000000 1 O s 17 -3.133453 -0.000000 2 O s + 2 1.372821 0.000000 1 O s 16 -1.372821 -0.000000 2 O s + 23 1.226016 0.000000 2 O pz 9 1.226016 0.000000 1 O pz + 6 0.095247 0.000000 1 O pz 20 0.095246 0.000000 2 O pz + 12 -0.088980 -0.000000 1 O d 0 26 0.088980 0.000000 2 O d 0 + + Vector 44 Occ=0.000000D+00 E= 1.623335D+00 + MO Center= -5.9D-18, -6.0D-18, 3.8D-15, r^2= 3.3D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 2.198235 2.210930 1 O s 45 -2.198235 -2.210929 2 O s + 30 0.971047 0.976655 1 O s 44 -0.971047 -0.976655 2 O s + 51 0.855218 0.860157 2 O pz 37 0.855218 0.860157 1 O pz + 34 0.066238 0.066621 1 O pz 48 0.066238 0.066621 2 O pz + 40 -0.062324 -0.062684 1 O d 0 54 0.062324 0.062684 2 O d 0 + + Vector 45 Occ=0.000000D+00 E= 1.881769D+00 + MO Center= 1.2D-12, 1.3D-12, -3.6D-07, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 14 -0.045829 0.530586 1 O d 2 28 0.045829 -0.530585 2 O d 2 + 10 0.530582 0.045829 1 O d -2 24 -0.530581 -0.045829 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 1.881885D+00 + MO Center= 1.2D-12, 1.3D-12, -3.6D-07, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 -0.530586 0.045823 1 O d -2 24 0.530586 -0.045823 2 O d -2 + 14 0.045823 0.530582 1 O d 2 28 -0.045823 -0.530582 2 O d 2 + + Vector 47 Occ=0.000000D+00 E= 1.952655D+00 + MO Center= -1.0D-20, -1.0D-20, 1.6D-14, r^2= 1.5D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 42 -0.375717 0.377433 1 O d 2 38 -0.377433 -0.375717 1 O d -2 + 56 0.375717 -0.377433 2 O d 2 52 0.377433 0.375717 2 O d -2 + + Vector 48 Occ=0.000000D+00 E= 1.952772D+00 + MO Center= -6.6D-27, -6.9D-27, -3.6D-25, r^2= 2.0D-21 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 38 -0.383021 -0.370019 1 O d -2 42 0.370019 -0.383021 1 O d 2 + 52 0.383021 0.370019 2 O d -2 56 -0.370019 0.383021 2 O d 2 + + Vector 49 Occ=0.000000D+00 E= 2.310294D+00 + MO Center= -2.2D-11, -2.2D-11, 1.6D-06, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 -0.720259 0.000000 2 O d 0 12 -0.720257 0.000000 1 O d 0 + 16 -0.585472 0.000000 2 O s 2 -0.585471 0.000000 1 O s + 23 0.404826 -0.000000 2 O pz 9 -0.404823 0.000000 1 O pz + 6 0.345765 -0.000000 1 O pz 20 -0.345764 0.000000 2 O pz + 17 -0.232425 0.000000 2 O s 3 -0.232419 0.000000 1 O s + + Vector 50 Occ=0.000000D+00 E= 2.348517D+00 + MO Center= 2.9D-17, 2.9D-17, -1.7D-14, r^2= 9.4D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 -0.508975 -0.508207 2 O d 0 40 -0.508973 -0.508205 1 O d 0 + 44 -0.423765 -0.423126 2 O s 30 -0.423765 -0.423125 1 O s + 51 0.283629 0.283201 2 O pz 37 -0.283627 -0.283199 1 O pz + 34 0.242336 0.241970 1 O pz 48 -0.242334 -0.241969 2 O pz + 45 -0.166834 -0.166582 2 O s 31 -0.166830 -0.166578 1 O s + + Vector 51 Occ=0.000000D+00 E= 2.429258D+00 + MO Center= 2.0D-10, 2.0D-10, -1.7D-06, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 2.300477 -0.000000 1 O s 17 -2.300476 0.000000 2 O s + 12 1.072222 -0.000000 1 O d 0 26 -1.072220 0.000000 2 O d 0 + 9 1.000214 -0.000000 1 O pz 23 1.000213 -0.000000 2 O pz + 20 0.710604 -0.000000 2 O pz 6 0.710603 -0.000000 1 O pz + 2 0.308391 -0.000000 1 O s 16 -0.308390 0.000000 2 O s + + Vector 52 Occ=0.000000D+00 E= 2.454994D+00 + MO Center= -2.8D-17, -2.8D-17, -5.1D-13, r^2= 7.2D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 1.618052 1.616534 1 O s 45 -1.618051 -1.616533 2 O s + 40 0.758323 0.757612 1 O d 0 54 -0.758322 -0.757610 2 O d 0 + 37 0.702285 0.701626 1 O pz 51 0.702284 0.701626 2 O pz + 48 0.504751 0.504277 2 O pz 34 0.504750 0.504277 1 O pz + 30 0.220403 0.220196 1 O s 44 -0.220401 -0.220195 2 O s + + Vector 53 Occ=0.000000D+00 E= 2.465464D+00 + MO Center= -1.0D-10, -1.1D-10, -1.3D-07, r^2= 6.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 0.494899 -0.494441 1 O d -1 13 -0.494441 -0.494899 1 O d 1 + 25 0.494899 -0.494441 2 O d -1 27 -0.494441 -0.494899 2 O d 1 + 22 -0.203814 0.203626 2 O py 21 -0.203626 -0.203814 2 O px + 8 0.203814 -0.203626 1 O py 7 0.203626 0.203814 1 O px + 19 -0.052441 0.052392 2 O py 18 -0.052392 -0.052441 2 O px + + Vector 54 Occ=0.000000D+00 E= 2.465559D+00 + MO Center= -1.0D-10, -1.0D-10, -1.3D-07, r^2= 6.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 13 0.494443 -0.494896 1 O d 1 11 -0.494896 -0.494443 1 O d -1 + 27 0.494443 -0.494896 2 O d 1 25 -0.494896 -0.494443 2 O d -1 + 21 0.203596 -0.203782 2 O px 22 0.203782 0.203596 2 O py + 7 -0.203596 0.203782 1 O px 8 -0.203782 -0.203596 1 O py + 18 0.052429 -0.052477 2 O px 19 0.052477 0.052429 2 O py + + Vector 55 Occ=0.000000D+00 E= 2.507926D+00 + MO Center= 7.8D-18, 7.8D-18, -1.9D-13, r^2= 7.4D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 -0.699514 0.000000 1 O d 1 39 -0.000000 0.699514 1 O d -1 + 55 -0.699514 0.000000 2 O d 1 53 -0.000000 0.699514 2 O d -1 + 49 -0.284090 0.000000 2 O px 35 0.284090 -0.000000 1 O px + 50 0.000000 -0.284090 2 O py 36 -0.000000 0.284090 1 O py + 46 -0.077187 0.000000 2 O px 47 0.000000 -0.077187 2 O py + + Vector 56 Occ=0.000000D+00 E= 2.508021D+00 + MO Center= 6.5D-19, 6.6D-19, -1.1D-15, r^2= 1.6D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 39 -0.695106 -0.078400 1 O d -1 41 -0.078400 0.695106 1 O d 1 + 53 -0.695106 -0.078400 2 O d -1 55 -0.078400 0.695106 2 O d 1 + 50 0.282254 0.031835 2 O py 36 -0.282254 -0.031835 1 O py + 49 -0.031835 0.282254 2 O px 35 0.031835 -0.282254 1 O px + 47 0.076753 0.008657 2 O py 46 -0.008657 0.076753 2 O px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 1 + overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 3 15 16 17 4 5 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 + + + alpha 21 22 23 24 25 26 27 28 + beta 4 5 20 15 5 20 4 17 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.999996 -7.000004 16.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 0 1 -0.000004 -0.000001 -0.000004 0.000000 + + 2 2 0 0 -7.489093 -4.322005 -3.167089 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 -7.489093 -4.322005 -3.167089 0.000000 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -7.795192 -16.509038 -12.611557 21.325403 + + + Parallel integral file used 3 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 16 + Alpha electrons : 9 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 28 + number of shells: 12 + 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: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 6.0 1454 + Grid pruning is: on + Number of quadrature shells: 200 + 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 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = open shell + + + Read molecular orbitals from ./o2_zora_so.movecs + + + Read molecular orbitals from ./o2_zora_so.movecs + + + Read molecular orbitals from ./o2_zora_so.movecs + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.000000 -1.154486 -0.000000 -0.000000 0.000271 + 2 O 0.000000 0.000000 1.154486 0.000000 0.000000 -0.000271 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -150.50766706 -4.0D-07 0.00027 0.00016 0.00022 0.00038 7.8 ok ok ok ok @@ -2064,41 +4221,41 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -150.50768912 -4.1D-07 0.00005 0.00003 0.00028 0.00048 22.8 +@ 2 -150.50766706 -4.0D-07 0.00027 0.00016 0.00022 0.00038 7.8 ok ok ok ok - - + + 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 -0.61103587 - 2 O 8.0000 0.00000000 0.00000000 0.61103587 - + 1 O 8.0000 -0.00000000 -0.00000000 -0.61092767 + 2 O 8.0000 0.00000000 0.00000000 0.61092767 + Atomic Mass ----------- - + O 15.994910 + - - Effective nuclear repulsion energy (a.u.) 27.7130572917 + Effective nuclear repulsion energy (a.u.) 27.7179654717 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 O | 1 O | 2.30938 | 1.22207 + 2 O | 1 O | 2.30897 | 1.22186 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== @@ -2106,32 +4263,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 16.2s wall: 22.6s - - + Task times cpu: 6.5s wall: 6.8s + + NWChem Input Module ------------------- - - - - + + + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - + Relativistic all-electron method detected - - + + NWChem Finite-difference Hessian -------------------------------- - - - + + + NWChem DFT Module ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting + + Summary of "ao basis" -> "ao basis" (spherical) @@ -2143,61 +4298,60 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Spin-Orbit DFT -------------- - - + + The DFT is already converged - Total DFT energy = -150.507689117011 + Total DFT energy = -150.507667062935 Saving state for sodft with suffix hess ./o2_zora_so.movecs - + initial hessian zero matrix - atom: 1 xyz: 1(+) wall time: 22.8 date: Wed Apr 23 13:05:22 2014 - + atom: 1 xyz: 1(+) wall time: 7.8 date: Wed Sep 13 19:46:37 2017 + NWChem DFT Module ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - + + + Spin-Orbit DFT -------------- - - + + Caching 1-el integrals Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + Performing ZORA calculations ---------------------------- - + Read atomic ZORA corrections from ./o2_zora_so.zora_so - Time prior to 1st pass: 16.2 + Time prior to 1st pass: 6.5 + zoraso: enough mem for repl - Total DFT energy = -150.507689113482 - One electron energy = -261.342716413279 - Coulomb energy = 100.104075653706 - Exchange-Corr. energy = -16.982103047445 - Nuclear repulsion energy = 27.713054693536 + Total SO-DFT energy = -150.507667062425 + One electron energy = -261.352018372323 + Coulomb energy = 100.108680766974 + Exchange-Corr. energy = -16.982292329259 + Nuclear repulsion energy = 27.717962872183 - Scaling correction = 0.059673658101 + Scaling correction = 0.059672284145 - Numeric. integr. density = 15.999999990522 + Numeric. integr. density = 16.000000000866 - Total iterative time = 2.5s + Total iterative time = 0.4s @@ -2206,373 +4360,70 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 19 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 18 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 19 19 20 18 18 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.001000 0.000000 -1.154690 0.000001 0.000000 -0.000053 - 2 O 0.000000 0.000000 1.154690 0.000000 0.000000 0.000000 - - atom: 1 xyz: 1(-) wall time: 27.6 date: Wed Apr 23 13:05:27 2014 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - Time prior to 1st pass: 19.5 - - - Total DFT energy = -150.507689116996 - One electron energy = -261.342716396104 - Coulomb energy = 100.104075634209 - Exchange-Corr. energy = -16.982103048637 - Nuclear repulsion energy = 27.713054693536 - - Scaling correction = 0.059673658103 - - Numeric. integr. density = 16.000000010434 - - Total iterative time = 2.4s - - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 19 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 18 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 19 19 20 18 18 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.001000 0.000000 -1.154690 -0.000001 0.000000 -0.000053 - 2 O 0.000000 0.000000 1.154690 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(+) wall time: 32.4 date: Wed Apr 23 13:05:31 2014 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - Time prior to 1st pass: 22.9 - - - Total DFT energy = -150.507689116998 - One electron energy = -261.342720016210 - Coulomb energy = 100.104079742310 - Exchange-Corr. energy = -16.982103536634 - Nuclear repulsion energy = 27.713054693536 - - Scaling correction = 0.059673657326 - - Numeric. integr. density = 16.000000010382 - - Total iterative time = 2.4s - - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 18 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 19 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.337 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 18 19 20 18 19 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.001000 -1.154690 0.000000 0.000001 -0.000053 - 2 O 0.000000 0.000000 1.154690 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(-) wall time: 37.3 date: Wed Apr 23 13:05:36 2014 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - Time prior to 1st pass: 26.2 - - - Total DFT energy = -150.507689116553 - One electron energy = -261.342720056393 - Coulomb energy = 100.104079787843 - Exchange-Corr. energy = -16.982103541539 - Nuclear repulsion energy = 27.713054693536 - - Scaling correction = 0.059673657303 - - Numeric. integr. density = 16.000000007621 - - Total iterative time = 2.4s - - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 18 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 19 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.337 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 18 19 20 18 19 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 -0.001000 -1.154690 0.000000 -0.000001 -0.000053 - 2 O 0.000000 0.000000 1.154690 0.000000 0.000000 0.000000 - - atom: 1 xyz: 3(+) wall time: 42.1 date: Wed Apr 23 13:05:41 2014 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - Time prior to 1st pass: 29.5 - - - Total DFT energy = -150.507688753590 - One electron energy = -261.365786587324 - Coulomb energy = 100.115633872580 - Exchange-Corr. energy = -16.982598740701 - Nuclear repulsion energy = 27.725062701854 - - Scaling correction = 0.059673527493 - - Numeric. integr. density = 15.999999990456 - - Total iterative time = 2.5s - - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 1 + beta 1 2 3 4 5 6 4 5 6 5 overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 3 15 16 17 18 19 20 + beta 5 6 4 4 15 16 17 18 19 20 overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 15 19 20 18 19 + beta 18 19 20 5 5 20 4 4 overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 -------------------------- Expectation value of S2: -------------------------- = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting + sodft ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 -1.153690 0.000000 0.000000 0.000744 - 2 O 0.000000 0.000000 1.154690 0.000000 0.000000 0.000000 - - atom: 1 xyz: 3(-) wall time: 46.9 date: Wed Apr 23 13:05:46 2014 - + 1 O 0.001000 -0.000000 -1.154486 0.000009 -0.000001 0.000271 + 2 O 0.000000 0.000000 1.154486 0.000000 0.000000 0.000000 + + atom: 1 xyz: 1(-) wall time: 8.4 date: Wed Sep 13 19:46:37 2017 + NWChem DFT Module ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - + + + Spin-Orbit DFT -------------- - - + + Caching 1-el integrals Performing spin-orbit DFT (SO-DFT) calculations ----------------------------------------------- - + Performing ZORA calculations ---------------------------- - + Read atomic ZORA corrections from ./o2_zora_so.zora_so - Time prior to 1st pass: 32.9 + Time prior to 1st pass: 7.1 + zoraso: enough mem for repl - Total DFT energy = -150.507688682409 - One electron energy = -261.319710134137 - Coulomb energy = 100.092572189402 - Exchange-Corr. energy = -16.981613011764 - Nuclear repulsion energy = 27.701062274090 + Total SO-DFT energy = -150.507667061779 + One electron energy = -261.352018373076 + Coulomb energy = 100.108680767799 + Exchange-Corr. energy = -16.982292328685 + Nuclear repulsion energy = 27.717962872183 - Scaling correction = 0.059673785603 + Scaling correction = 0.059672284144 - Numeric. integr. density = 16.000000010479 + Numeric. integr. density = 15.999999997327 - Total iterative time = 2.4s + Total iterative time = 0.4s @@ -2581,518 +4432,786 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 1 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 18 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.337 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 15 19 20 18 17 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.155690 0.000000 0.000000 -0.000847 - 2 O 0.000000 0.000000 1.154690 0.000000 0.000000 0.000000 - - atom: 2 xyz: 1(+) wall time: 51.8 date: Wed Apr 23 13:05:51 2014 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - Time prior to 1st pass: 36.2 - - - Total DFT energy = -150.507689117009 - One electron energy = -261.342716396140 - Coulomb energy = 100.104075634237 - Exchange-Corr. energy = -16.982103048643 - Nuclear repulsion energy = 27.713054693536 - - Scaling correction = 0.059673658103 - - Numeric. integr. density = 16.000000010434 - - Total iterative time = 2.4s - - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 19 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 18 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 19 19 20 18 18 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.154690 -0.000001 0.000000 -0.000053 - 2 O 0.001000 0.000000 1.154690 0.000001 0.000000 0.000053 - - atom: 2 xyz: 1(-) wall time: 56.6 date: Wed Apr 23 13:05:56 2014 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - Time prior to 1st pass: 39.5 - - - Total DFT energy = -150.507689116998 - One electron energy = -261.342716394744 - Coulomb energy = 100.104075632655 - Exchange-Corr. energy = -16.982103048444 - Nuclear repulsion energy = 27.713054693536 - - Scaling correction = 0.059673658103 - - Numeric. integr. density = 16.000000010382 - - Total iterative time = 2.4s - - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 19 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 18 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 19 19 20 18 18 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.154690 0.000001 0.000000 -0.000053 - 2 O -0.001000 0.000000 1.154690 -0.000001 0.000000 0.000053 - - atom: 2 xyz: 2(+) wall time: 61.4 date: Wed Apr 23 13:06:00 2014 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - Time prior to 1st pass: 42.9 - - - Total DFT energy = -150.507689113481 - One electron energy = -261.342720029960 - Coulomb energy = 100.104079756852 - Exchange-Corr. energy = -16.982103533909 - Nuclear repulsion energy = 27.713054693536 - - Scaling correction = 0.059673657343 - - Numeric. integr. density = 15.999999990514 - - Total iterative time = 2.4s - - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 18 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 19 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.337 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 18 19 20 18 19 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.154690 0.000000 -0.000001 -0.000053 - 2 O 0.000000 0.001000 1.154690 0.000000 0.000001 0.000053 - - atom: 2 xyz: 2(-) wall time: 66.3 date: Wed Apr 23 13:06:05 2014 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - Time prior to 1st pass: 46.2 - - - Total DFT energy = -150.507689116997 - One electron energy = -261.342720011753 - Coulomb energy = 100.104079736174 - Exchange-Corr. energy = -16.982103534955 - Nuclear repulsion energy = 27.713054693536 - - Scaling correction = 0.059673657346 - - Numeric. integr. density = 16.000000010363 - - Total iterative time = 2.4s - - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 18 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 19 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.337 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 18 19 20 18 19 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.154690 0.000000 0.000001 -0.000053 - 2 O 0.000000 -0.001000 1.154690 0.000000 -0.000001 0.000053 - - atom: 2 xyz: 3(+) wall time: 71.1 date: Wed Apr 23 13:06:10 2014 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - Time prior to 1st pass: 49.6 - - - Total DFT energy = -150.507688682406 - One electron energy = -261.319710134132 - Coulomb energy = 100.092572189400 - Exchange-Corr. energy = -16.981613011763 - Nuclear repulsion energy = 27.701062274090 - - Scaling correction = 0.059673785603 - - Numeric. integr. density = 16.000000010479 - - Total iterative time = 2.4s - - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 1 - overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 18 15 16 17 18 19 20 - overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.337 - - - alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 15 19 20 18 17 - overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - - sodft ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.154690 0.000000 0.000000 -0.000847 - 2 O 0.000000 0.000000 1.155690 0.000000 0.000000 0.000847 - - atom: 2 xyz: 3(-) wall time: 76.0 date: Wed Apr 23 13:06:15 2014 - - - NWChem DFT Module - ----------------- - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - - Spin-Orbit DFT - -------------- - - - Caching 1-el integrals - Performing spin-orbit DFT (SO-DFT) calculations - ----------------------------------------------- - - Performing ZORA calculations - ---------------------------- - - - Read atomic ZORA corrections from ./o2_zora_so.zora_so - - Time prior to 1st pass: 52.9 - - - Total DFT energy = -150.507688756876 - One electron energy = -261.365786449768 - Coulomb energy = 100.115633718401 - Exchange-Corr. energy = -16.982598727363 - Nuclear repulsion energy = 27.725062701854 - - Scaling correction = 0.059673527578 - - Numeric. integr. density = 16.000000009006 - - Total iterative time = 2.4s - - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 18 19 6 18 19 6 1 + beta 1 2 3 4 5 6 4 5 6 5 overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 19 6 18 19 15 16 17 18 19 20 + beta 5 6 4 4 15 16 17 18 19 20 overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 alpha 21 22 23 24 25 26 27 28 - beta 18 19 20 15 19 20 18 17 + beta 18 19 20 5 5 20 4 4 overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 -------------------------- Expectation value of S2: -------------------------- = 2.0086 (Exact = 2.0000) - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting + sodft ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 -1.154690 0.000000 0.000000 0.000744 - 2 O 0.000000 0.000000 1.153690 0.000000 0.000000 -0.000744 + 1 O -0.001000 -0.000000 -1.154486 -0.000009 0.000001 0.000271 + 2 O 0.000000 0.000000 1.154486 0.000000 0.000000 0.000000 + + atom: 1 xyz: 2(+) wall time: 9.1 date: Wed Sep 13 19:46:38 2017 + + NWChem DFT Module + ----------------- + + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Time prior to 1st pass: 7.6 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507667061419 + One electron energy = -261.352018073939 + Coulomb energy = 100.108680428326 + Exchange-Corr. energy = -16.982292287989 + Nuclear repulsion energy = 27.717962872183 + + Scaling correction = 0.059672283991 + + Numeric. integr. density = 15.999999995243 + + Total iterative time = 0.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 4 + overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 5 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 4 5 20 4 5 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 0.001000 -1.154486 -0.000001 0.000009 0.000271 + 2 O 0.000000 0.000000 1.154486 0.000000 0.000000 0.000000 + + atom: 1 xyz: 2(-) wall time: 9.7 date: Wed Sep 13 19:46:39 2017 + + + NWChem DFT Module + ----------------- + + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Time prior to 1st pass: 8.2 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507667062438 + One electron energy = -261.352018073116 + Coulomb energy = 100.108680427412 + Exchange-Corr. energy = -16.982292288918 + Nuclear repulsion energy = 27.717962872183 + + Scaling correction = 0.059672283993 + + Numeric. integr. density = 16.000000000866 + + Total iterative time = 0.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 4 + overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 5 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 4 5 20 4 5 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.001000 -1.154486 0.000001 -0.000009 0.000271 + 2 O 0.000000 0.000000 1.154486 0.000000 0.000000 0.000000 + + atom: 1 xyz: 3(+) wall time: 10.3 date: Wed Sep 13 19:46:39 2017 + + + NWChem DFT Module + ----------------- + + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Time prior to 1st pass: 8.8 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507666372331 + One electron energy = -261.374595435548 + Coulomb energy = 100.119675626013 + Exchange-Corr. energy = -16.982721698463 + Nuclear repulsion energy = 27.729975135667 + + Scaling correction = 0.059671898972 + + Numeric. integr. density = 15.999999999268 + + Total iterative time = 0.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 1 + overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 3 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 15 5 20 4 17 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.000000 -1.153486 0.000000 -0.000000 0.001059 + 2 O 0.000000 0.000000 1.154486 0.000000 0.000000 0.000000 + + atom: 1 xyz: 3(-) wall time: 10.9 date: Wed Sep 13 19:46:40 2017 + + + NWChem DFT Module + ----------------- + + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Time prior to 1st pass: 9.3 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507666951712 + One electron energy = -261.329548558816 + Coulomb energy = 100.097790147144 + Exchange-Corr. energy = -16.981874745894 + Nuclear repulsion energy = 27.705966205854 + + Scaling correction = 0.059672707517 + + Numeric. integr. density = 16.000000000954 + + Total iterative time = 0.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 1 + overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 3 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.337 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 15 5 20 4 17 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.000000 -1.155486 0.000000 -0.000000 -0.000511 + 2 O 0.000000 0.000000 1.154486 0.000000 0.000000 0.000000 + + atom: 2 xyz: 1(+) wall time: 11.5 date: Wed Sep 13 19:46:40 2017 + + + NWChem DFT Module + ----------------- + + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Time prior to 1st pass: 9.9 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507667061800 + One electron energy = -261.352018373078 + Coulomb energy = 100.108680767779 + Exchange-Corr. energy = -16.982292328684 + Nuclear repulsion energy = 27.717962872183 + + Scaling correction = 0.059672284144 + + Numeric. integr. density = 15.999999997328 + + Total iterative time = 0.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 5 + overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 4 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 5 5 20 4 4 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.000000 -1.154486 -0.000009 0.000001 0.000271 + 2 O 0.001000 0.000000 1.154486 0.000009 -0.000001 -0.000271 + + atom: 2 xyz: 1(-) wall time: 12.1 date: Wed Sep 13 19:46:41 2017 + + + NWChem DFT Module + ----------------- + + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Time prior to 1st pass: 10.5 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507667062446 + One electron energy = -261.352018372325 + Coulomb energy = 100.108680766954 + Exchange-Corr. energy = -16.982292329259 + Nuclear repulsion energy = 27.717962872183 + + Scaling correction = 0.059672284145 + + Numeric. integr. density = 16.000000000866 + + Total iterative time = 0.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 5 + overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 4 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 5 5 20 4 4 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.000000 -1.154486 0.000009 -0.000001 0.000271 + 2 O -0.001000 0.000000 1.154486 -0.000009 0.000001 -0.000271 + + atom: 2 xyz: 2(+) wall time: 12.7 date: Wed Sep 13 19:46:42 2017 + + + NWChem DFT Module + ----------------- + + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Time prior to 1st pass: 11.1 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507667054905 + One electron energy = -261.352018081512 + Coulomb energy = 100.108680436957 + Exchange-Corr. energy = -16.982292282532 + Nuclear repulsion energy = 27.717962872183 + + Scaling correction = 0.059672283972 + + Numeric. integr. density = 15.999999958060 + + Total iterative time = 0.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 4 + overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 5 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 4 5 20 4 5 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.000000 -1.154486 0.000001 -0.000009 0.000271 + 2 O 0.000000 0.001000 1.154486 -0.000001 0.000009 -0.000271 + + atom: 2 xyz: 2(-) wall time: 13.3 date: Wed Sep 13 19:46:42 2017 + + + NWChem DFT Module + ----------------- + + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Time prior to 1st pass: 11.6 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507667062441 + One electron energy = -261.352018073117 + Coulomb energy = 100.108680427411 + Exchange-Corr. energy = -16.982292288918 + Nuclear repulsion energy = 27.717962872183 + + Scaling correction = 0.059672283993 + + Numeric. integr. density = 16.000000000864 + + Total iterative time = 0.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 4 + overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 5 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 4 5 20 4 5 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.000000 -1.154486 -0.000001 0.000009 0.000271 + 2 O 0.000000 -0.001000 1.154486 0.000001 -0.000009 -0.000271 + + atom: 2 xyz: 3(+) wall time: 13.9 date: Wed Sep 13 19:46:43 2017 + + + NWChem DFT Module + ----------------- + + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Time prior to 1st pass: 12.2 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507666951697 + One electron energy = -261.329548558797 + Coulomb energy = 100.097790147138 + Exchange-Corr. energy = -16.981874745892 + Nuclear repulsion energy = 27.705966205854 + + Scaling correction = 0.059672707517 + + Numeric. integr. density = 16.000000000954 + + Total iterative time = 0.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 1 + overlap 1.060 0.313 0.295 0.275 0.275 0.337 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 3 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.337 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 15 5 20 4 17 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.000000 -1.154486 0.000000 -0.000000 -0.000511 + 2 O 0.000000 0.000000 1.155486 -0.000000 0.000000 0.000511 + + atom: 2 xyz: 3(-) wall time: 14.6 date: Wed Sep 13 19:46:43 2017 + + + NWChem DFT Module + ----------------- + + + + Spin-Orbit DFT + -------------- + + + Caching 1-el integrals + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + Performing ZORA calculations + ---------------------------- + + + Read atomic ZORA corrections from ./o2_zora_so.zora_so + + Time prior to 1st pass: 12.8 + zoraso: enough mem for repl + + + Total SO-DFT energy = -150.507666372565 + One electron energy = -261.374595434868 + Coulomb energy = 100.119675625265 + Exchange-Corr. energy = -16.982721698629 + Nuclear repulsion energy = 27.729975135667 + + Scaling correction = 0.059671898973 + + Numeric. integr. density = 16.000000000762 + + Total iterative time = 0.4s + + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 4 5 6 1 + overlap 1.060 0.313 0.295 0.275 0.275 0.338 0.086 0.086 0.086 0.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 4 3 15 16 17 18 19 20 + overlap 0.015 0.022 0.015 0.000 1.060 0.313 0.295 0.275 0.275 0.338 + + + alpha 21 22 23 24 25 26 27 28 + beta 18 19 20 15 5 20 4 17 + overlap 0.086 0.086 0.086 0.000 0.015 0.022 0.015 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0086 (Exact = 2.0000) + + + + sodft ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.000000 -1.154486 -0.000000 -0.000000 0.001059 + 2 O 0.000000 0.000000 1.153486 0.000000 0.000000 -0.001059 + finite difference hessian delta = 1.000000000000000E-003 1 2 3 4 5 6 - 1 0.0008 0.0000 0.0000 -0.0008 0.0000 0.0000 - 2 0.0000 0.0013 0.0000 0.0000 -0.0013 0.0000 - 3 0.0000 0.0000 0.7956 0.0000 0.0000 -0.7956 - 4 -0.0008 0.0000 0.0000 0.0008 0.0000 0.0000 - 5 0.0000 -0.0013 0.0000 0.0000 0.0013 0.0000 - 6 0.0000 0.0000 -0.7956 0.0000 0.0000 0.7956 + 1 0.0088 -0.0007 -0.0000 -0.0088 0.0007 0.0000 + 2 -0.0007 0.0087 0.0000 0.0007 -0.0087 -0.0000 + 3 -0.0000 0.0000 0.7849 0.0000 -0.0000 -0.7849 + 4 -0.0088 0.0007 0.0000 0.0088 -0.0007 -0.0000 + 5 0.0007 -0.0087 -0.0000 -0.0007 0.0087 0.0000 + 6 0.0000 -0.0000 -0.7849 -0.0000 0.0000 0.7849 triangle hessian written to ./o2_zora_so.hess Deleting state for sodft with suffix hess ./o2_zora_so.movecs - - - + + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 1.5489982D-28 1.4454346D-28 -1.1546904D+00 1.5994910D+01 - O 2 -1.5489982D-28 -1.4454346D-28 1.1546904D+00 1.5994910D+01 + O 1 -7.3731822D-29 -7.3733649D-29 -1.1544859D+00 1.5994910D+01 + O 2 7.3731822D-29 7.3733649D-29 1.1544859D+00 1.5994910D+01 -------------------------------------------------------------------------- @@ -3105,12 +5224,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 2 3 4 5 6 ----- ----- ----- ----- ----- - 1 4.85306D-02 - 2 -1.39071D-04 7.96879D-02 - 3 -1.43959D-05 2.25771D-05 4.97392D+01 - 4 -4.85307D-02 2.17119D-04 -4.58437D-07 4.85307D-02 - 5 1.13642D-04 -7.96333D-02 -2.45723D-05 -1.65380D-04 7.96333D-02 - 6 1.20745D-07 3.56735D-06 -4.97392D+01 1.68790D-07 1.05025D-05 4.97392D+01 + 1 5.51010D-01 + 2 -4.39133D-02 5.44765D-01 + 3 -4.59805D-06 1.01499D-06 4.90739D+01 + 4 -5.51010D-01 4.43903D-02 9.66108D-06 5.51010D-01 + 5 4.34662D-02 -5.44736D-01 -7.24229D-05 -4.39282D-02 5.44736D-01 + 6 2.88185D-06 -4.44004D-08 -4.90739D+01 -6.27096D-06 3.62333D-05 4.90739D+01 @@ -3121,22 +5240,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 2 3 4 5 6 - Frequency -0.76 -0.12 0.93 50.64 64.88 1621.32 + Frequency -0.62 0.08 0.85 163.18 176.87 1610.44 + + 1 0.05979 0.16206 -0.03767 0.12055 -0.12934 0.00000 + 2 -0.09829 0.00210 -0.14696 0.12934 0.12054 -0.00000 + 3 -0.13426 0.07064 0.09080 0.00000 0.00000 -0.17680 + 4 0.05988 0.16207 -0.03755 -0.12043 0.12944 -0.00000 + 5 -0.09824 0.00224 -0.14698 -0.12944 -0.12044 0.00000 + 6 -0.13426 0.07064 0.09080 0.00000 0.00000 0.17680 + - 1 -0.07497 0.14694 -0.06363 -0.17680 -0.00083 0.00000 - 2 0.03903 -0.05136 -0.16458 -0.00083 0.17683 0.00000 - 3 -0.15530 -0.08383 -0.01065 0.00001 0.00002 -0.17680 - 4 -0.07498 0.14699 -0.06350 0.17680 0.00097 0.00000 - 5 0.03895 -0.05128 -0.16470 0.00097 -0.17677 0.00000 - 6 -0.15530 -0.08383 -0.01065 0.00001 0.00002 0.17680 - - Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Dependent rotation vector no. 3 + Dependent rotation vector no. 3 found in ECKART; assuming linear geometry - Projected Nuclear Hessian trans-rot subspace norm:8.1002D-43 + Projected Nuclear Hessian trans-rot subspace norm:3.9008D-45 (should be close to zero!) -------------------------------------------------------- @@ -3147,31 +5266,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 2 3 4 5 6 ----- ----- ----- ----- ----- 1 0.00000D+00 - 2 2.64782D-20 0.00000D+00 - 3 1.65489D-21 -3.30978D-21 4.97392D+01 - 4 0.00000D+00 -2.64782D-20 -1.68075D-21 0.00000D+00 - 5 1.32391D-20 0.00000D+00 5.79211D-21 0.00000D+00 0.00000D+00 - 6 4.39580D-22 2.48233D-21 -4.97392D+01 1.60317D-21 -3.30978D-21 4.97392D+01 - - -From the projected analysis -The Zero-Point Energy (Kcal/mol) = 2.31848837 + 2 0.00000D+00 0.00000D+00 + 3 0.00000D+00 1.07568D-20 4.90739D+01 + 4 0.00000D+00 0.00000D+00 8.27444D-22 0.00000D+00 + 5 0.00000D+00 0.00000D+00 -3.30978D-21 0.00000D+00 0.00000D+00 + 6 1.24117D-21 -1.08731D-20 -4.90739D+01 -2.48233D-21 0.00000D+00 4.90739D+01 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 + x = 0.00000000 y = -0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 42.652341116424 0.000000000000 0.000000000000 - 0.000000000000 42.652341116424 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 + 42.637237061690 -0.000000000000 -0.000000000000 + -0.000000000000 42.637237061690 -0.000000000000 + -0.000000000000 -0.000000000000 0.000000000000 Rotational Constants -------------------- A= 0.000000 cm-1 ( 0.000000 K) - B= 1.411416 cm-1 ( 2.030667 K) - C= 1.411416 cm-1 ( 2.030667 K) + B= 1.411915 cm-1 ( 2.031386 K) + C= 1.411915 cm-1 ( 2.031386 K) Temperature = 298.15K @@ -3180,19 +5295,19 @@ The Zero-Point Energy (Kcal/mol) = 2.31848837 Linear Molecule - Zero-Point correction to Energy = 2.317 kcal/mol ( 0.003692 au) - Thermal correction to Energy = 3.799 kcal/mol ( 0.006054 au) - Thermal correction to Enthalpy = 4.391 kcal/mol ( 0.006998 au) + Zero-Point correction to Energy = 2.301 kcal/mol ( 0.003667 au) + Thermal correction to Energy = 3.784 kcal/mol ( 0.006030 au) + Thermal correction to Enthalpy = 4.376 kcal/mol ( 0.006973 au) Total Entropy = 48.208 cal/mol-K - Translational = 36.304 cal/mol-K (mol. weight = 31.9898) - - Rotational = 11.897 cal/mol-K (symmetry # = 1) + - Rotational = 11.896 cal/mol-K (symmetry # = 1) - Vibrational = 0.007 cal/mol-K - Cv (constant volume heat capacity) = 5.014 cal/mol-K + Cv (constant volume heat capacity) = 5.016 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 1.986 cal/mol-K - - Vibrational = 0.049 cal/mol-K + - Vibrational = 0.051 cal/mol-K @@ -3203,23 +5318,23 @@ The Zero-Point Energy (Kcal/mol) = 2.31848837 1 2 3 4 5 6 - P.Frequency 0.00 0.00 0.00 0.00 0.00 1621.32 + P.Frequency -0.00 0.00 0.00 0.00 0.00 1610.44 - 1 0.13445 0.12116 0.00000 -0.12021 0.12375 0.00000 - 2 -0.17186 0.05074 0.00000 0.03482 0.17087 0.00000 - 3 0.00000 0.00000 0.17680 0.00000 0.00000 -0.17680 - 4 -0.11449 0.12885 0.00000 -0.12904 -0.12711 0.00000 - 5 -0.04242 -0.16931 0.00000 -0.17380 0.04302 0.00000 - 6 0.00000 0.00000 0.17680 0.00000 0.00000 0.17680 + 1 0.00000 -0.25004 0.00000 0.00000 0.00000 0.00000 + 2 0.00000 0.00000 -0.25004 0.00000 0.00000 0.00000 + 3 0.17680 0.00000 0.00000 0.00000 0.00000 -0.17680 + 4 0.00000 0.00000 0.00000 0.25004 0.00000 0.00000 + 5 0.00000 0.00000 0.00000 0.00000 0.25004 0.00000 + 6 0.17680 0.00000 0.00000 0.00000 0.00000 0.17680 vib:animation F - Task times cpu: 40.0s wall: 58.2s - - + Task times cpu: 6.9s wall: 7.3s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3230,12 +5345,12 @@ The Zero-Point Energy (Kcal/mol) = 2.31848837 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.77e+04 1.77e+04 1.11e+05 4.84e+04 1.56e+04 15 0 7076 -number of processes/call 1.34e+00 1.88e+00 1.06e+00 4.00e+00 0.00e+00 -bytes total: 1.38e+08 9.13e+07 4.86e+07 1.92e+03 0.00e+00 5.66e+04 -bytes remote: 3.79e+07 4.26e+07 2.02e+06 1.44e+03 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 497056 bytes - +calls: 1.22e+04 1.22e+04 9.75e+04 3.28e+04 1.18e+04 15 0 4783 +number of processes/call 1.57e+00 1.84e+00 1.91e+00 3.00e+00 0.00e+00 +bytes total: 8.69e+07 7.04e+07 2.25e+07 1.92e+03 0.00e+00 3.83e+04 +bytes remote: 4.96e+07 2.64e+07 1.35e+07 1.20e+03 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 758016 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3246,16 +5361,16 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 24 62 current total bytes 0 0 - maximum total bytes 3814776 29533624 - maximum total K-bytes 3815 29534 - maximum total M-bytes 4 30 - - + maximum total bytes 4601272 29533624 + maximum total K-bytes 4602 29534 + maximum total M-bytes 5 30 + + 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 @@ -3263,24 +5378,26 @@ 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 - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan , A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. S mith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + A. T. Wong, Z. Zhang. - Total times cpu: 56.1s wall: 81.1s + Total times cpu: 13.4s wall: 15.2s