From 12cb5ca44153892c8a19e8fa112cbaf2bd6bc3a9 Mon Sep 17 00:00:00 2001 From: edoapra Date: Fri, 27 Sep 2019 14:22:52 -0700 Subject: [PATCH] update [ci skip] --- .../Ar_scs-mp2_cc-vqz/Ar_scs-mp2_cc-vqz.out | 1051 +- .../He_scs-mp2_cc-vqz/He_scs-mp2_cc-vqz.out | 1292 +- .../Ne_scs-mp2_cc-vqz/Ne_scs-mp2_cc-vqz.out | 1018 +- QA/tests/cho_bp_props/cho_bp_props.out | 1974 ++- QA/tests/h2o_raman_3/h2o_raman_3.out | 11532 ++++++++++++--- QA/tests/h2o_raman_4/h2o_raman_4.out | 11612 +++++++++++++--- .../tce_cr_eom_t_ch_rohf.out | 684 +- .../tce_cr_eom_t_ozone/tce_cr_eom_t_ozone.out | 1433 +- .../tce_eomsd_eomsol1/tce_eomsd_eomsol1.out | 900 +- .../tce_eomsd_eomsol2/tce_eomsd_eomsol2.out | 998 +- 10 files changed, 24582 insertions(+), 7912 deletions(-) diff --git a/QA/tests/Ar_scs-mp2_cc-vqz/Ar_scs-mp2_cc-vqz.out b/QA/tests/Ar_scs-mp2_cc-vqz/Ar_scs-mp2_cc-vqz.out index c983f1b8a3..c04a184f75 100644 --- a/QA/tests/Ar_scs-mp2_cc-vqz/Ar_scs-mp2_cc-vqz.out +++ b/QA/tests/Ar_scs-mp2_cc-vqz/Ar_scs-mp2_cc-vqz.out @@ -1,5 +1,4 @@ - argument 1 = Ar_scs-mp2_cc-vqz.nw - NWChem w/ OpenMP: maximum threads = 4 + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/Ar_scs-mp2_cc-vqz/Ar_scs-mp2_cc-vqz.nw @@ -160,7 +159,7 @@ task rimp2 energy - Northwest Computational Chemistry Package (NWChem) 6.6 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -168,7 +167,7 @@ task rimp2 energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2015 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -193,20 +192,21 @@ task rimp2 energy Job information --------------- - hostname = lqin11-mobl1.ccr.corp.intel.com - program = /Users/jrhammon/Work/NWCHEM/svn/bin/MACX64/nwchem - date = Sat Dec 3 13:45:52 2016 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Fri Sep 27 01:48:17 2019 - compiled = Sat_Dec_03_12:48:37_2016 - source = /Users/jrhammon/Work/NWCHEM/svn + compiled = Thu_Sep_26_22:43:35_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem nwchem branch = Development - nwchem revision = 28775 - ga revision = 10723 - input = Ar_scs-mp2_cc-vqz.nw + nwchem revision = cd4eb9a3 + ga revision = 5.7.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/Ar_scs-mp2_cc-vqz/Ar_scs-mp2_cc-vqz.nw prefix = Ar_scs-mp2_cc-vqz. data base = ./Ar_scs-mp2_cc-vqz.db status = startup - nproc = 1 + nproc = 3 time left = -1s @@ -214,8 +214,8 @@ task rimp2 energy Memory information ------------------ - heap = 32767996 doubles = 250.0 Mbytes - stack = 32768001 doubles = 250.0 Mbytes + heap = 32768000 doubles = 250.0 Mbytes + stack = 32767997 doubles = 250.0 Mbytes global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) total = 131071997 doubles = 1000.0 Mbytes verify = yes @@ -496,7 +496,7 @@ task rimp2 energy - Forming initial guess at 0.2s + Forming initial guess at 0.1s Superposition of Atomic Density Guess @@ -514,7 +514,7 @@ task rimp2 energy LUMO = 0.387054 - Starting SCF solution at 1.6s + Starting SCF solution at 1.5s @@ -527,30 +527,21 @@ task rimp2 energy ---------------------------------------------- - Integral file = ./Ar_scs-mp2_cc-vqz.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 51 Max. records in file = 16271 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.178D+04 #integrals = 1.764D+05 #direct = 0.0% #cached =100.0% - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -526.8167801743 1.26D-06 8.33D-07 3.1 - 2 -526.8167801743 5.59D-08 3.24D-08 3.1 + 1 -526.8167801743 1.26D-06 8.33D-07 0.9 + 2 -526.8167801743 5.59D-08 3.24D-08 1.6 Final RHF results ------------------ Total SCF energy = -526.816780174266 - One-electron energy = -728.242846915057 - Two-electron energy = 201.426066740791 + One-electron energy = -728.242846915059 + Two-electron energy = 201.426066740792 Nuclear repulsion energy = 0.000000000000 - Time for solution = 1.4s + Time for solution = 0.9s Final eigenvalues @@ -581,134 +572,135 @@ task rimp2 energy ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.232192D+01 - MO Center= -1.3D-16, -2.3D-16, -5.2D-17, r^2= 5.6D-02 + MO Center= -5.9D-17, -2.0D-16, 2.9D-16, r^2= 5.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.970091 1 Ar s Vector 3 Occ=2.000000D+00 E=-9.571204D+00 - MO Center= 1.4D-16, 5.8D-18, 1.8D-18, r^2= 4.9D-02 + MO Center= 1.5D-16, 7.0D-17, -1.5D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.983770 1 Ar px + 7 0.700448 1 Ar px 9 -0.634003 1 Ar pz + 8 0.319354 1 Ar py Vector 4 Occ=2.000000D+00 E=-9.571204D+00 - MO Center= -9.2D-18, 1.8D-16, -2.2D-17, r^2= 4.9D-02 + MO Center= -1.1D-16, 5.4D-17, -1.0D-16, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.987541 1 Ar py + 7 0.708542 1 Ar px 9 0.652036 1 Ar pz + 8 -0.259600 1 Ar py Vector 5 Occ=2.000000D+00 E=-9.571204D+00 - MO Center= 1.0D-17, 1.4D-17, 9.1D-17, r^2= 4.9D-02 + MO Center= -1.4D-17, 6.0D-17, 2.7D-17, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.981087 1 Ar pz + 8 0.908402 1 Ar py 9 0.409224 1 Ar pz Vector 6 Occ=2.000000D+00 E=-1.277185D+00 - MO Center= 8.1D-15, 6.2D-15, 1.0D-15, r^2= 6.6D-01 + MO Center= -6.3D-17, 1.5D-16, 1.0D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.682900 1 Ar s 3 0.607664 1 Ar s 6 0.283417 1 Ar s 4 0.273118 1 Ar s Vector 7 Occ=2.000000D+00 E=-5.908556D-01 - MO Center= 5.5D-16, -6.3D-15, -1.0D-15, r^2= 9.3D-01 + MO Center= 3.1D-17, -9.9D-16, 1.0D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.481793 1 Ar py 14 0.396393 1 Ar py - 11 0.250801 1 Ar py 20 0.204787 1 Ar py + 17 0.377865 1 Ar py 14 0.310887 1 Ar py + 18 -0.299447 1 Ar pz 15 -0.246369 1 Ar pz + 11 0.196701 1 Ar py 20 0.160612 1 Ar py + 12 -0.155880 1 Ar pz Vector 8 Occ=2.000000D+00 E=-5.908556D-01 - MO Center= 1.9D-17, 1.3D-16, -4.4D-16, r^2= 9.3D-01 + MO Center= 1.7D-16, 1.1D-16, -1.1D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.482460 1 Ar pz 15 0.396942 1 Ar pz - 12 0.251149 1 Ar pz 21 0.205071 1 Ar pz + 16 0.471953 1 Ar px 13 0.388298 1 Ar px + 10 0.245679 1 Ar px 19 0.200605 1 Ar px Vector 9 Occ=2.000000D+00 E=-5.908556D-01 - MO Center= -8.1D-15, -4.1D-16, -1.6D-16, r^2= 9.3D-01 + MO Center= -8.2D-19, 3.5D-16, -3.7D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.489489 1 Ar px 13 0.402725 1 Ar px - 10 0.254808 1 Ar px 19 0.208059 1 Ar px + 18 0.387896 1 Ar pz 15 0.319140 1 Ar pz + 17 0.283738 1 Ar py 14 0.233445 1 Ar py + 12 0.201922 1 Ar pz 21 0.164876 1 Ar pz Vector 10 Occ=0.000000D+00 E= 3.870539D-01 - MO Center= -8.4D-15, -2.3D-15, 9.0D-17, r^2= 3.8D+00 + MO Center= 4.6D-15, 1.3D-15, -3.7D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.351629 1 Ar px 16 -1.019457 1 Ar px - 20 0.666717 1 Ar py 17 -0.502867 1 Ar py - 10 -0.349994 1 Ar px 7 -0.268833 1 Ar px - 11 -0.172642 1 Ar py + 19 1.469413 1 Ar px 16 -1.108295 1 Ar px + 10 -0.380494 1 Ar px 21 -0.312182 1 Ar pz + 7 -0.292260 1 Ar px 18 0.235461 1 Ar pz Vector 11 Occ=0.000000D+00 E= 3.870539D-01 - MO Center= -1.6D-15, 3.9D-16, -1.6D-15, r^2= 3.8D+00 + MO Center= -1.6D-16, 1.6D-15, 7.1D-18, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.323137 1 Ar py 17 -0.997967 1 Ar py - 19 -0.657397 1 Ar px 16 0.495837 1 Ar px - 11 -0.342617 1 Ar py 21 0.298345 1 Ar pz - 8 -0.263166 1 Ar py 18 -0.225025 1 Ar pz - 10 0.170228 1 Ar px + 20 1.502051 1 Ar py 17 -1.132912 1 Ar py + 11 -0.388945 1 Ar py 8 -0.298751 1 Ar py Vector 12 Occ=0.000000D+00 E= 3.870539D-01 - MO Center= -2.1D-15, 1.1D-15, 4.2D-16, r^2= 3.8D+00 + MO Center= -3.3D-15, -6.2D-16, -1.4D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.477296 1 Ar pz 18 -1.114240 1 Ar pz - 12 -0.382535 1 Ar pz 9 -0.293828 1 Ar pz - 20 -0.276892 1 Ar py 17 0.208844 1 Ar py + 21 1.474584 1 Ar pz 18 -1.112195 1 Ar pz + 12 -0.381833 1 Ar pz 19 0.311449 1 Ar px + 9 -0.293288 1 Ar pz 16 -0.234909 1 Ar px Vector 13 Occ=0.000000D+00 E= 4.783213D-01 - MO Center= 3.9D-15, -8.9D-17, -9.7D-16, r^2= 2.4D+00 + MO Center= -3.2D-15, -7.4D-16, 1.2D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.670102 1 Ar s 6 -2.290135 1 Ar s 4 -0.561317 1 Ar s 2 -0.335655 1 Ar s Vector 14 Occ=0.000000D+00 E= 5.831206D-01 - MO Center= 5.9D-15, 6.4D-16, -1.2D-15, r^2= 1.4D+00 + MO Center= -1.6D-17, -1.9D-15, 3.2D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.674822 1 Ar d 0 26 -0.647607 1 Ar d 2 + 24 0.722739 1 Ar d 0 26 0.597302 1 Ar d 2 + 34 0.150627 1 Ar d 0 Vector 15 Occ=0.000000D+00 E= 5.831206D-01 - MO Center= -1.4D-15, 8.2D-16, 1.8D-15, r^2= 1.4D+00 + MO Center= 7.8D-16, 3.8D-16, 2.1D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.589218 1 Ar d 2 24 0.584478 1 Ar d 0 - 25 0.313609 1 Ar d 1 22 0.302124 1 Ar d -2 + 26 0.724366 1 Ar d 2 24 -0.600481 1 Ar d 0 + 36 0.150966 1 Ar d 2 Vector 16 Occ=0.000000D+00 E= 5.831206D-01 - MO Center= -2.6D-16, 5.7D-16, 1.3D-16, r^2= 1.4D+00 + MO Center= -3.3D-17, -3.9D-17, -1.4D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.829620 1 Ar d -2 26 -0.307183 1 Ar d 2 - 23 -0.219494 1 Ar d -1 32 0.172902 1 Ar d -2 - 24 -0.171701 1 Ar d 0 25 0.166787 1 Ar d 1 + 23 0.809251 1 Ar d -1 25 0.370596 1 Ar d 1 + 22 0.305443 1 Ar d -2 33 0.168657 1 Ar d -1 Vector 17 Occ=0.000000D+00 E= 5.831206D-01 - MO Center= 2.3D-16, 5.6D-16, 3.4D-16, r^2= 1.4D+00 + MO Center= -3.7D-16, -1.6D-16, 2.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.871481 1 Ar d 1 22 -0.258405 1 Ar d -2 - 24 -0.215705 1 Ar d 0 35 0.181626 1 Ar d 1 + 22 0.886955 1 Ar d -2 23 -0.274896 1 Ar d -1 + 32 0.184851 1 Ar d -2 Vector 18 Occ=0.000000D+00 E= 5.831206D-01 - MO Center= 2.1D-16, -2.5D-15, 2.4D-15, r^2= 1.4D+00 + MO Center= 1.3D-15, 4.3D-16, 2.5D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.910281 1 Ar d -1 33 0.189712 1 Ar d -1 - 22 0.177831 1 Ar d -2 + 25 0.855907 1 Ar d 1 23 -0.393345 1 Ar d -1 + 35 0.178380 1 Ar d 1 Vector 19 Occ=0.000000D+00 E= 1.801601D+00 - MO Center= -1.7D-14, 8.0D-16, -2.7D-15, r^2= 1.1D+00 + MO Center= -6.6D-15, 5.1D-15, 6.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.910345 1 Ar d -2 22 -0.794747 1 Ar d -2 - 30 0.735875 1 Ar d 1 25 -0.642431 1 Ar d 1 - 29 -0.205077 1 Ar d 0 24 0.179036 1 Ar d 0 - 31 -0.150311 1 Ar d 2 + 27 1.128880 1 Ar d -2 22 -0.985532 1 Ar d -2 + 31 -0.328553 1 Ar d 2 26 0.286832 1 Ar d 2 + 28 -0.200057 1 Ar d -1 23 0.174653 1 Ar d -1 + 32 0.174632 1 Ar d -2 29 -0.159447 1 Ar d 0 center of mass @@ -740,15 +732,12 @@ task rimp2 energy 1 0 0 1 0.000000 0.000000 0.000000 2 2 0 0 -8.671720 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -8.671720 0.000000 0.000000 - 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.671720 0.000000 0.000000 - - Parallel integral file used 5 records with 0 large values - NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- @@ -766,63 +755,73 @@ task rimp2 energy AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 9: 2366448 44280 1915853. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 9: 4194304 39545 926779. + 1 passes of 9: M 57340503 G 65533640 F 53146199. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 3.3s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.9s vrange nnbf 1770 -Node 0 wrote 6.4 Mb in 0.0 s Agg I/O rate: 252.0 Mb/s - Done moints_semi at 6.5s - Done maket at 6.7s - Done multipass loop at 6.7s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for mointskh 10 +Node 0 wrote 2.2 Mb in 0.0 s Agg I/O rate: 9229.2 Mb/s + Done moints_semi at 4.5s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for kh 10 + Done maket at 4.6s + Done multipass loop at 4.6s ------------------------------------------- SCF energy -526.816780174266 - Correlation energy -0.293668438855 - Singlet pairs -0.182251151952 - Triplet pairs -0.111417286902 - Total MP2 energy -527.110448613121 + Correlation energy -0.293668440613 + Singlet pairs -0.182251152837 + Triplet pairs -0.111417287776 + Total MP2 energy -527.110448614879 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.074278191268 + Same spin pairs -0.074278191851 Same spin scaling factor 0.333333333333 - Opposite spin pairs -0.219390247587 + Opposite spin pairs -0.219390248762 Opposite spin scaling fact. 1.200000000000 - SCS-MP2 correlation energy -0.288027694193 - Total SCS-MP2 energy -527.104807868460 + SCS-MP2 correlation energy -0.288027695798 + Total SCS-MP2 energy -527.104807870065 --------------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 1.82D-07 seconds/call + Timer overhead = 7.12D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 3.2 3.2 3.2 3.2 3.2 3.2 3.2 0.0 0.0 0.0 -mp2: make 1 1 1 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 -mp2: tota 1 1 1 3.6 3.6 3.6 3.6 3.6 3.6 3.6 0.0 0.0 0.0 +mp2: moin 1 1 1 0.86 0.99 1.1 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +mp2: make 1 1 1 3.58E-2 3.68E-2 3.85E-2 8.43E-2 8.44E-2 8.45E-2 8.45E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 1.0 1.2 1.2 1.9 1.9 1.9 1.9 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 5.46D-07s + with a timing overhead of 2.14D-06s - Task times cpu: 6.6s wall: 6.6s + Task times cpu: 2.9s wall: 4.6s NWChem Input Module @@ -876,19 +875,36 @@ mp2: tota 1 1 1 3.6 3.6 3.6 3.6 3.6 3.6 Same spin scaling factor: 0.33333 Opposite spin scaling factor: 1.20000 - Pass: 1 Index range: 1 - 9 Time: 3.13 + 0 shell 1 out of 17 in 4.74 secs + 0 shell 2 out of 17 in 4.74 secs + 0 shell 3 out of 17 in 4.79 secs + 0 shell 4 out of 17 in 4.82 secs + 0 shell 5 out of 17 in 4.94 secs + 0 shell 6 out of 17 in 5.24 secs + 0 shell 7 out of 17 in 5.40 secs + 0 shell 8 out of 17 in 5.62 secs + 0 shell 9 out of 17 in 5.75 secs + 0 shell 10 out of 17 in 5.81 secs + 0 shell 11 out of 17 in 5.88 secs + 0 shell 12 out of 17 in 5.97 secs + 0 shell 13 out of 17 in 6.02 secs + 0 shell 14 out of 17 in 6.06 secs + 0 shell 15 out of 17 in 6.11 secs + 0 shell 16 out of 17 in 6.13 secs + 0 shell 17 out of 17 in 6.16 secs + Pass: 1 Index range: 1 - 9 Time: 1.04 ----------------------------------------------- SCF energy -526.816780174266 - SCS Correlation energy -0.288027694193 - Total SCS-MP2 energy -527.104807868460 + SCS Correlation energy -0.288027695798 + Total SCS-MP2 energy -527.104807870065 ----------------------------------------------- - Total MP2 time: 3.20 + Total MP2 time: 1.10 - Task times cpu: 3.2s wall: 3.2s + Task times cpu: 1.1s wall: 1.6s NWChem Input Module @@ -954,57 +970,49 @@ mp2: tota 1 1 1 3.6 3.6 3.6 3.6 3.6 3.6 Type of storage for MO integrals 'EAF library' Transformation block size 9, requiring 1 integral passes. - XForm_3cInts: Completed 1: 9 pass. @Sat Dec 3 13:46:02 2016 + XForm_3cInts: Completed 1: 9 pass. @Fri Sep 27 01:48:24 2019 Energy evaluation using block sizes 9 9 - RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Sat Dec 3 13:46:03 2016 - RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Sat Dec 3 13:46:03 2016 - RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Sat Dec 3 13:46:03 2016 - RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Sat Dec 3 13:46:03 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Fri Sep 27 01:48:24 2019 + RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Fri Sep 27 01:48:24 2019 + RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Fri Sep 27 01:48:24 2019 + RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Fri Sep 27 01:48:24 2019 ----------------------------------------------- SCF energy -526.816780174266 - SCS Correlation energy -0.288017961579 - Total SCS-MP2 energy -527.104798135846 + SCS Correlation energy -0.288017963184 + Total SCS-MP2 energy -527.104798137451 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -526.816780174266 - Correlation energy -0.288017961579 - Total MP2 energy -527.104798135846 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.31D-07 seconds/call + Timer overhead = 7.12D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.0 0.0 0.0 -3c integr 1 1 1 0.27 0.27 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 -Energy 1 1 1 4.79E-2 4.79E-2 4.79E-2 4.79E-2 4.79E-2 4.79E-2 4.79E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -First 2/3 3 3 3 1.36E-3 1.36E-3 1.36E-3 1.37E-3 1.37E-3 1.37E-3 4.55E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 2.57E-3 2.57E-3 2.57E-3 2.57E-3 2.57E-3 2.57E-3 2.57E-3 0.0 0.0 0.0 -Write 3c 1 1 1 4.58E-4 4.58E-4 4.58E-4 4.58E-4 4.58E-4 4.58E-4 4.58E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 8.80E-4 8.80E-4 8.80E-4 8.81E-4 8.81E-4 8.81E-4 8.81E-4 0.0 0.0 0.0 -Fitting b 1 1 1 3.58E-2 3.58E-2 3.58E-2 3.58E-2 3.58E-2 3.58E-2 3.58E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 4.48E-2 4.48E-2 4.48E-2 4.48E-2 4.48E-2 4.48E-2 4.48E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 6.51E-3 6.51E-3 6.51E-3 6.51E-3 6.51E-3 6.51E-3 6.51E-3 0.0 0.0 0.0 -Form A & 1 1 1 3.77E-2 3.77E-2 3.77E-2 3.77E-2 3.77E-2 3.77E-2 3.77E-2 0.0 0.0 0.0 -Denominat 1 1 1 5.78E-4 5.78E-4 5.78E-4 5.78E-4 5.78E-4 5.78E-4 5.78E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 5.01E-4 5.01E-4 5.01E-4 5.01E-4 5.01E-4 5.01E-4 5.01E-4 0.0 0.0 0.0 +Overall 1 1 1 0.41 0.45 0.48 0.78 0.78 0.79 0.79 0.0 0.0 0.0 +3c integr 1 1 1 9.05E-2 0.11 0.14 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +Energy 1 1 1 8.69E-2 0.10 0.11 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +3c integr 1 1 1 5.81E-2 7.30E-2 8.96E-2 0.11 0.13 0.17 0.17 0.0 0.0 0.0 +First 2/3 3 3 3 4.61E-4 4.77E-4 4.92E-4 6.02E-4 6.55E-3 1.06E-2 3.53E-3 0.0 0.0 0.0 +Final 1/3 1 1 1 1.39E-3 1.42E-3 1.46E-3 1.46E-3 1.46E-3 1.46E-3 1.46E-3 0.0 0.0 0.0 +Write 3c 1 1 1 2.20E-4 2.29E-4 2.36E-4 2.20E-4 2.35E-4 2.44E-4 2.44E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 1.57E-4 1.58E-4 1.60E-4 1.57E-4 1.61E-4 1.64E-4 1.64E-4 0.0 0.0 0.0 +Fitting b 1 1 1 1.00E-2 2.36E-2 3.15E-2 4.39E-2 4.39E-2 4.39E-2 4.39E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 3.89E-2 6.86E-2 8.66E-2 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +Form 4ci 1 1 1 3.80E-3 3.81E-3 3.81E-3 3.81E-3 3.81E-3 3.81E-3 3.81E-3 0.0 0.0 0.0 +Form A & 1 1 1 4.97E-2 5.67E-2 6.30E-2 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +Denominat 1 1 1 9.70E-5 1.09E-4 1.30E-4 9.89E-5 7.56E-4 2.03E-3 2.03E-3 0.0 0.0 0.0 +Pair Ener 1 1 1 2.10E-2 2.50E-2 2.82E-2 6.03E-2 6.30E-2 6.43E-2 6.43E-2 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 2.09D-06s + with a timing overhead of 1.14D-05s - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.5s wall: 0.8s NWChem Input Module @@ -1058,63 +1066,73 @@ Pair Ener 1 1 1 5.01E-4 5.01E-4 5.01E-4 5.01E-4 5.01E-4 5.01E-4 5 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 9: 2366448 44280 1915853. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 9: 4194304 39545 926779. + 1 passes of 9: M 57340503 G 65533640 F 53146199. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 10.5s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 7.3s vrange nnbf 1770 -Node 0 wrote 6.4 Mb in 0.0 s Agg I/O rate: 847.2 Mb/s - Done moints_semi at 13.7s - Done maket at 13.9s - Done multipass loop at 13.9s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for mointskh 10 +Node 0 wrote 2.2 Mb in 0.0 s Agg I/O rate: 2696.5 Mb/s + Done moints_semi at 8.8s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for kh 10 + Done maket at 8.9s + Done multipass loop at 8.9s ------------------------------------------- SCF energy -526.816780174266 - Correlation energy -0.293668438855 - Singlet pairs -0.182251151952 - Triplet pairs -0.111417286902 - Total MP2 energy -527.110448613121 + Correlation energy -0.293668440613 + Singlet pairs -0.182251152837 + Triplet pairs -0.111417287776 + Total MP2 energy -527.110448614879 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.074278191268 + Same spin pairs -0.074278191851 Same spin scaling factor 1.000000000000 - Opposite spin pairs -0.219390247587 + Opposite spin pairs -0.219390248762 Opposite spin scaling fact. 1.000000000000 - SCS-MP2 correlation energy -0.293668438855 - Total SCS-MP2 energy -527.110448613121 + SCS-MP2 correlation energy -0.293668440613 + Total SCS-MP2 energy -527.110448614879 --------------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 1.79D-07 seconds/call + Timer overhead = 3.16D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 3.2 3.2 3.2 3.2 3.2 3.2 3.2 0.0 0.0 0.0 -mp2: make 1 1 1 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 -mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 3.5 0.0 0.0 0.0 +mp2: moin 1 1 1 0.77 0.99 1.2 1.5 1.5 1.5 1.5 0.0 0.0 0.0 +mp2: make 1 1 1 4.71E-2 5.63E-2 6.74E-2 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +mp2: tota 1 1 1 1.0 1.2 1.4 1.9 1.9 1.9 1.9 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 5.36D-07s + with a timing overhead of 9.47D-07s - Task times cpu: 3.5s wall: 3.5s + Task times cpu: 1.4s wall: 1.9s NWChem Input Module @@ -1168,19 +1186,36 @@ mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 Same spin scaling factor: 1.00000 Opposite spin scaling factor: 1.00000 - Pass: 1 Index range: 1 - 9 Time: 3.14 + 0 shell 1 out of 17 in 9.04 secs + 0 shell 2 out of 17 in 9.04 secs + 0 shell 3 out of 17 in 9.07 secs + 0 shell 4 out of 17 in 9.09 secs + 0 shell 5 out of 17 in 9.15 secs + 0 shell 6 out of 17 in 9.32 secs + 0 shell 7 out of 17 in 9.46 secs + 0 shell 8 out of 17 in 9.60 secs + 0 shell 9 out of 17 in 9.78 secs + 0 shell 10 out of 17 in 9.89 secs + 0 shell 11 out of 17 in 9.98 secs + 0 shell 12 out of 17 in 10.08 secs + 0 shell 13 out of 17 in 10.12 secs + 0 shell 14 out of 17 in 10.18 secs + 0 shell 15 out of 17 in 10.24 secs + 0 shell 16 out of 17 in 10.27 secs + 0 shell 17 out of 17 in 10.30 secs + Pass: 1 Index range: 1 - 9 Time: 1.06 ----------------------------------------------- SCF energy -526.816780174266 - SCS Correlation energy -0.293668438855 - Total SCS-MP2 energy -527.110448613121 + SCS Correlation energy -0.293668440613 + Total SCS-MP2 energy -527.110448614879 ----------------------------------------------- - Total MP2 time: 3.21 + Total MP2 time: 1.13 - Task times cpu: 3.2s wall: 3.2s + Task times cpu: 1.1s wall: 1.4s NWChem Input Module @@ -1246,57 +1281,49 @@ mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 Type of storage for MO integrals 'EAF library' Transformation block size 9, requiring 1 integral passes. - XForm_3cInts: Completed 1: 9 pass. @Sat Dec 3 13:46:10 2016 + XForm_3cInts: Completed 1: 9 pass. @Fri Sep 27 01:48:28 2019 Energy evaluation using block sizes 9 9 - RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Sat Dec 3 13:46:10 2016 - RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Sat Dec 3 13:46:10 2016 - RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Sat Dec 3 13:46:10 2016 - RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Sat Dec 3 13:46:10 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Fri Sep 27 01:48:28 2019 + RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Fri Sep 27 01:48:28 2019 + RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Fri Sep 27 01:48:28 2019 + RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Fri Sep 27 01:48:28 2019 ----------------------------------------------- SCF energy -526.816780174266 - SCS Correlation energy -0.293663610036 - Total SCS-MP2 energy -527.110443784302 + SCS Correlation energy -0.293663611794 + Total SCS-MP2 energy -527.110443786061 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -526.816780174266 - Correlation energy -0.293663610036 - Total MP2 energy -527.110443784302 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.64D-07 seconds/call + Timer overhead = 4.30D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.0 0.0 0.0 -3c integr 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -Energy 1 1 1 5.19E-2 5.19E-2 5.19E-2 5.19E-2 5.19E-2 5.19E-2 5.19E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -First 2/3 3 3 3 1.21E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-3 1.21E-3 4.02E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 2.06E-3 2.06E-3 2.06E-3 2.06E-3 2.06E-3 2.06E-3 2.06E-3 0.0 0.0 0.0 -Write 3c 1 1 1 3.56E-4 3.56E-4 3.56E-4 3.56E-4 3.56E-4 3.56E-4 3.56E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 9.11E-3 9.11E-3 9.11E-3 9.11E-3 9.11E-3 9.11E-3 9.11E-3 0.0 0.0 0.0 -Fitting b 1 1 1 3.88E-2 3.88E-2 3.88E-2 3.88E-2 3.88E-2 3.88E-2 3.88E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 4.47E-2 4.47E-2 4.47E-2 4.47E-2 4.47E-2 4.47E-2 4.47E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 6.54E-3 6.54E-3 6.54E-3 6.54E-3 6.54E-3 6.54E-3 6.54E-3 0.0 0.0 0.0 -Form A & 1 1 1 3.37E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 3.37E-2 0.0 0.0 0.0 -Denominat 1 1 1 5.67E-4 5.67E-4 5.67E-4 5.67E-4 5.67E-4 5.67E-4 5.67E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 5.64E-4 5.64E-4 5.64E-4 5.64E-4 5.64E-4 5.64E-4 5.64E-4 0.0 0.0 0.0 +Overall 1 1 1 0.26 0.28 0.30 0.54 0.54 0.54 0.54 0.0 0.0 0.0 +3c integr 1 1 1 7.32E-2 9.15E-2 0.11 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +Energy 1 1 1 4.21E-2 4.48E-2 4.71E-2 7.47E-2 7.47E-2 7.47E-2 7.47E-2 0.0 0.0 0.0 +3c integr 1 1 1 5.74E-2 7.18E-2 8.79E-2 6.39E-2 0.12 0.16 0.16 0.0 0.0 0.0 +First 2/3 3 3 3 3.96E-4 4.18E-4 4.52E-4 3.97E-4 2.40E-3 6.39E-3 2.13E-3 0.0 0.0 0.0 +Final 1/3 1 1 1 1.51E-3 2.39E-3 4.04E-3 7.72E-3 7.72E-3 7.73E-3 7.73E-3 0.0 0.0 0.0 +Write 3c 1 1 1 2.06E-4 2.11E-4 2.22E-4 2.12E-4 2.16E-4 2.21E-4 2.21E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 1.49E-4 1.52E-4 1.55E-4 1.53E-4 1.55E-4 1.58E-4 1.58E-4 0.0 0.0 0.0 +Fitting b 1 1 1 2.25E-2 2.77E-2 3.26E-2 6.57E-2 6.57E-2 6.57E-2 6.57E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 1.60E-2 2.77E-2 3.79E-2 5.86E-2 5.86E-2 5.87E-2 5.87E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 3.57E-3 5.28E-3 6.24E-3 1.08E-2 1.21E-2 1.47E-2 1.47E-2 0.0 0.0 0.0 +Form A & 1 1 1 3.23E-2 3.36E-2 3.61E-2 5.31E-2 5.31E-2 5.31E-2 5.31E-2 0.0 0.0 0.0 +Denominat 1 1 1 7.20E-5 7.67E-5 8.00E-5 7.49E-5 7.92E-5 8.39E-5 8.39E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 8.24E-4 9.42E-4 1.01E-3 1.04E-3 1.04E-3 1.04E-3 1.04E-3 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 2.62D-06s + with a timing overhead of 6.89D-06s - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.3s wall: 0.5s NWChem Input Module @@ -1350,40 +1377,50 @@ Pair Ener 1 1 1 5.64E-4 5.64E-4 5.64E-4 5.64E-4 5.64E-4 5.64E-4 5 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 9: 2366448 44280 1915853. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 9: 4194304 39545 926779. + 1 passes of 9: M 57340503 G 65533640 F 53146199. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 17.7s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 11.0s vrange nnbf 1770 -Node 0 wrote 6.4 Mb in 0.0 s Agg I/O rate: 894.6 Mb/s - Done moints_semi at 20.8s - Done maket at 21.0s - Done multipass loop at 21.0s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for mointskh 10 +Node 0 wrote 2.2 Mb in 0.0 s Agg I/O rate: 2459.3 Mb/s + Done moints_semi at 12.6s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for kh 10 + Done maket at 12.7s + Done multipass loop at 12.7s ------------------------------------------- SCF energy -526.816780174266 - Correlation energy -0.293668438855 - Singlet pairs -0.182251151952 - Triplet pairs -0.111417286902 - Total MP2 energy -527.110448613121 + Correlation energy -0.293668440613 + Singlet pairs -0.182251152837 + Triplet pairs -0.111417287776 + Total MP2 energy -527.110448614879 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.074278191268 + Same spin pairs -0.074278191851 Same spin scaling factor 0.000000000000 - Opposite spin pairs -0.219390247587 + Opposite spin pairs -0.219390248762 Opposite spin scaling fact. 0.000000000000 SCS-MP2 correlation energy 0.000000000000 Total SCS-MP2 energy -526.816780174266 @@ -1393,20 +1430,20 @@ Node 0 wrote 6.4 Mb in 0.0 s Agg I/O rate: 894.6 Mb/s Performance information ----------------------- - Timer overhead = 1.12D-07 seconds/call + Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 3.1 3.1 3.1 3.1 3.1 3.1 3.1 0.0 0.0 0.0 -mp2: make 1 1 1 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 -mp2: tota 1 1 1 3.4 3.4 3.4 3.4 3.4 3.4 3.4 0.0 0.0 0.0 +mp2: moin 1 1 1 0.83 0.99 1.1 1.6 1.6 1.6 1.6 0.0 0.0 0.0 +mp2: make 1 1 1 2.65E-2 2.69E-2 2.73E-2 4.21E-2 4.21E-2 4.22E-2 4.22E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.98 1.1 1.3 1.8 1.8 1.8 1.8 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 3.37D-07s + with a timing overhead of 0.00D+00s - Task times cpu: 3.4s wall: 3.4s + Task times cpu: 1.3s wall: 1.8s NWChem Input Module @@ -1460,7 +1497,24 @@ mp2: tota 1 1 1 3.4 3.4 3.4 3.4 3.4 3.4 Same spin scaling factor: 0.00000 Opposite spin scaling factor: 0.00000 - Pass: 1 Index range: 1 - 9 Time: 3.07 + 0 shell 1 out of 17 in 12.91 secs + 0 shell 2 out of 17 in 12.91 secs + 0 shell 3 out of 17 in 12.95 secs + 0 shell 4 out of 17 in 12.98 secs + 0 shell 5 out of 17 in 13.10 secs + 0 shell 6 out of 17 in 13.40 secs + 0 shell 7 out of 17 in 13.49 secs + 0 shell 8 out of 17 in 13.64 secs + 0 shell 9 out of 17 in 13.75 secs + 0 shell 10 out of 17 in 13.83 secs + 0 shell 11 out of 17 in 13.90 secs + 0 shell 12 out of 17 in 13.98 secs + 0 shell 13 out of 17 in 14.03 secs + 0 shell 14 out of 17 in 14.08 secs + 0 shell 15 out of 17 in 14.13 secs + 0 shell 16 out of 17 in 14.15 secs + 0 shell 17 out of 17 in 14.18 secs + Pass: 1 Index range: 1 - 9 Time: 1.05 ----------------------------------------------- @@ -1470,9 +1524,9 @@ mp2: tota 1 1 1 3.4 3.4 3.4 3.4 3.4 3.4 ----------------------------------------------- - Total MP2 time: 3.14 + Total MP2 time: 1.12 - Task times cpu: 3.1s wall: 3.1s + Task times cpu: 1.1s wall: 1.5s NWChem Input Module @@ -1538,12 +1592,12 @@ mp2: tota 1 1 1 3.4 3.4 3.4 3.4 3.4 3.4 Type of storage for MO integrals 'EAF library' Transformation block size 9, requiring 1 integral passes. - XForm_3cInts: Completed 1: 9 pass. @Sat Dec 3 13:46:17 2016 + XForm_3cInts: Completed 1: 9 pass. @Fri Sep 27 01:48:32 2019 Energy evaluation using block sizes 9 9 - RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Sat Dec 3 13:46:17 2016 - RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Sat Dec 3 13:46:17 2016 - RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Sat Dec 3 13:46:17 2016 - RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Sat Dec 3 13:46:17 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Fri Sep 27 01:48:32 2019 + RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Fri Sep 27 01:48:32 2019 + RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Fri Sep 27 01:48:32 2019 + RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Fri Sep 27 01:48:32 2019 ----------------------------------------------- @@ -1552,43 +1606,35 @@ mp2: tota 1 1 1 3.4 3.4 3.4 3.4 3.4 3.4 Total SCS-MP2 energy -526.816780174266 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -526.816780174266 - Correlation energy 0.000000000000 - Total MP2 energy -526.816780174266 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.11D-07 seconds/call + Timer overhead = 5.85D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.0 0.0 0.0 -3c integr 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -Energy 1 1 1 5.06E-2 5.06E-2 5.06E-2 5.06E-2 5.06E-2 5.06E-2 5.06E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -First 2/3 3 3 3 1.02E-3 1.02E-3 1.02E-3 1.02E-3 1.02E-3 1.02E-3 3.40E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 2.05E-3 2.05E-3 2.05E-3 2.05E-3 2.05E-3 2.05E-3 2.05E-3 0.0 0.0 0.0 -Write 3c 1 1 1 4.68E-4 4.68E-4 4.68E-4 4.68E-4 4.68E-4 4.68E-4 4.68E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 9.16E-3 9.16E-3 9.16E-3 9.16E-3 9.16E-3 9.16E-3 9.16E-3 0.0 0.0 0.0 -Fitting b 1 1 1 3.94E-2 3.94E-2 3.94E-2 3.94E-2 3.94E-2 3.94E-2 3.94E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 4.39E-2 4.39E-2 4.39E-2 4.39E-2 4.39E-2 4.39E-2 4.39E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 6.33E-3 6.33E-3 6.33E-3 6.33E-3 6.33E-3 6.33E-3 6.33E-3 0.0 0.0 0.0 -Form A & 1 1 1 3.31E-2 3.31E-2 3.31E-2 3.31E-2 3.31E-2 3.31E-2 3.31E-2 0.0 0.0 0.0 -Denominat 1 1 1 3.51E-4 3.51E-4 3.51E-4 3.51E-4 3.51E-4 3.51E-4 3.51E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 2.86E-4 2.86E-4 2.86E-4 2.86E-4 2.86E-4 2.86E-4 2.86E-4 0.0 0.0 0.0 +Overall 1 1 1 0.25 0.32 0.35 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +3c integr 1 1 1 8.55E-2 8.76E-2 9.15E-2 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +Energy 1 1 1 4.62E-2 5.00E-2 5.26E-2 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +3c integr 1 1 1 5.77E-2 7.18E-2 8.80E-2 0.11 0.14 0.17 0.17 0.0 0.0 0.0 +First 2/3 3 3 3 3.91E-4 3.92E-4 3.93E-4 3.93E-4 3.94E-4 3.95E-4 1.32E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 1.98E-4 1.44E-3 2.66E-3 2.91E-3 4.70E-3 7.83E-3 7.83E-3 0.0 0.0 0.0 +Write 3c 1 1 1 1.60E-4 1.62E-4 1.65E-4 1.63E-4 1.66E-4 1.69E-4 1.69E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 0.0 1.02E-4 1.53E-4 1.53E-4 1.58E-4 1.61E-4 1.61E-4 0.0 0.0 0.0 +Fitting b 1 1 1 1.93E-2 2.19E-2 2.50E-2 2.86E-2 2.86E-2 2.86E-2 2.86E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 3.41E-2 3.71E-2 3.90E-2 7.73E-2 7.74E-2 7.74E-2 7.74E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 0.0 1.24E-3 3.29E-3 6.22E-3 6.28E-3 6.41E-3 6.41E-3 0.0 0.0 0.0 +Form A & 1 1 1 4.37E-2 4.51E-2 4.60E-2 9.31E-2 9.31E-2 9.31E-2 9.31E-2 0.0 0.0 0.0 +Denominat 1 1 1 7.30E-5 7.87E-5 8.50E-5 7.70E-5 8.17E-5 8.61E-5 8.61E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 6.04E-4 9.13E-4 1.33E-3 1.34E-3 1.34E-3 1.34E-3 1.34E-3 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.78D-06s + with a timing overhead of 9.36D-06s - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.4s wall: 0.7s NWChem Input Module @@ -1642,63 +1688,73 @@ Pair Ener 1 1 1 2.86E-4 2.86E-4 2.86E-4 2.86E-4 2.86E-4 2.86E-4 2 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 9: 2366448 44280 1915853. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 9: 4194304 39545 926779. + 1 passes of 9: M 57340503 G 65533640 F 53146199. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 24.7s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 15.2s vrange nnbf 1770 -Node 0 wrote 6.4 Mb in 0.0 s Agg I/O rate: 950.1 Mb/s - Done moints_semi at 27.9s - Done maket at 28.1s - Done multipass loop at 28.1s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for mointskh 10 +Node 0 wrote 2.2 Mb in 0.0 s Agg I/O rate: 1781.7 Mb/s + Done moints_semi at 16.5s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for kh 10 + Done maket at 16.6s + Done multipass loop at 16.6s ------------------------------------------- SCF energy -526.816780174266 - Correlation energy -0.293668438855 - Singlet pairs -0.182251151952 - Triplet pairs -0.111417286902 - Total MP2 energy -527.110448613121 + Correlation energy -0.293668440613 + Singlet pairs -0.182251152837 + Triplet pairs -0.111417287776 + Total MP2 energy -527.110448614879 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.074278191268 + Same spin pairs -0.074278191851 Same spin scaling factor 0.000000000000 - Opposite spin pairs -0.219390247587 + Opposite spin pairs -0.219390248762 Opposite spin scaling fact. 1.000000000000 - SCS-MP2 correlation energy -0.219390247587 - Total SCS-MP2 energy -527.036170421853 + SCS-MP2 correlation energy -0.219390248762 + Total SCS-MP2 energy -527.036170423029 --------------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 1.22D-07 seconds/call + Timer overhead = 3.82D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 3.2 3.2 3.2 3.2 3.2 3.2 3.2 0.0 0.0 0.0 -mp2: make 1 1 1 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 -mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 3.5 0.0 0.0 0.0 +mp2: moin 1 1 1 0.60 0.98 1.2 1.4 1.4 1.4 1.4 0.0 0.0 0.0 +mp2: make 1 1 1 4.23E-2 4.45E-2 4.67E-2 9.07E-2 9.07E-2 9.07E-2 9.07E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.83 1.2 1.4 1.8 1.8 1.8 1.8 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 3.65D-07s + with a timing overhead of 1.15D-06s - Task times cpu: 3.5s wall: 3.5s + Task times cpu: 1.4s wall: 1.8s NWChem Input Module @@ -1752,19 +1808,36 @@ mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 Same spin scaling factor: 0.00000 Opposite spin scaling factor: 1.00000 - Pass: 1 Index range: 1 - 9 Time: 3.13 + 0 shell 1 out of 17 in 16.86 secs + 0 shell 2 out of 17 in 16.94 secs + 0 shell 3 out of 17 in 16.94 secs + 0 shell 4 out of 17 in 16.97 secs + 0 shell 5 out of 17 in 17.02 secs + 0 shell 6 out of 17 in 17.29 secs + 0 shell 7 out of 17 in 17.40 secs + 0 shell 8 out of 17 in 17.50 secs + 0 shell 9 out of 17 in 17.66 secs + 0 shell 10 out of 17 in 17.74 secs + 0 shell 11 out of 17 in 17.81 secs + 0 shell 12 out of 17 in 17.89 secs + 0 shell 13 out of 17 in 17.95 secs + 0 shell 14 out of 17 in 17.99 secs + 0 shell 15 out of 17 in 18.04 secs + 0 shell 16 out of 17 in 18.06 secs + 0 shell 17 out of 17 in 18.08 secs + Pass: 1 Index range: 1 - 9 Time: 1.06 ----------------------------------------------- SCF energy -526.816780174266 - SCS Correlation energy -0.219390247587 - Total SCS-MP2 energy -527.036170421853 + SCS Correlation energy -0.219390248762 + Total SCS-MP2 energy -527.036170423029 ----------------------------------------------- - Total MP2 time: 3.21 + Total MP2 time: 1.14 - Task times cpu: 3.2s wall: 3.2s + Task times cpu: 1.2s wall: 1.4s NWChem Input Module @@ -1830,57 +1903,49 @@ mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 Type of storage for MO integrals 'EAF library' Transformation block size 9, requiring 1 integral passes. - XForm_3cInts: Completed 1: 9 pass. @Sat Dec 3 13:46:24 2016 + XForm_3cInts: Completed 1: 9 pass. @Fri Sep 27 01:48:35 2019 Energy evaluation using block sizes 9 9 - RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Sat Dec 3 13:46:24 2016 - RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Sat Dec 3 13:46:24 2016 - RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Sat Dec 3 13:46:24 2016 - RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Sat Dec 3 13:46:24 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Fri Sep 27 01:48:35 2019 + RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Fri Sep 27 01:48:36 2019 + RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Fri Sep 27 01:48:36 2019 + RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Fri Sep 27 01:48:36 2019 ----------------------------------------------- SCF energy -526.816780174266 - SCS Correlation energy -0.219380874885 - Total SCS-MP2 energy -527.036161049152 + SCS Correlation energy -0.219380876061 + Total SCS-MP2 energy -527.036161050328 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -526.816780174266 - Correlation energy -0.219380874885 - Total MP2 energy -527.036161049152 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.49D-07 seconds/call + Timer overhead = 3.33D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.0 0.0 0.0 -3c integr 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -Energy 1 1 1 4.87E-2 4.87E-2 4.87E-2 4.87E-2 4.87E-2 4.87E-2 4.87E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -First 2/3 3 3 3 1.17E-3 1.17E-3 1.17E-3 1.17E-3 1.17E-3 1.17E-3 3.91E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 2.01E-3 2.01E-3 2.01E-3 2.01E-3 2.01E-3 2.01E-3 2.01E-3 0.0 0.0 0.0 -Write 3c 1 1 1 4.53E-4 4.53E-4 4.53E-4 4.53E-4 4.53E-4 4.53E-4 4.53E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 9.24E-3 9.24E-3 9.24E-3 9.24E-3 9.24E-3 9.24E-3 9.24E-3 0.0 0.0 0.0 -Fitting b 1 1 1 3.70E-2 3.70E-2 3.70E-2 3.70E-2 3.70E-2 3.70E-2 3.70E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 4.37E-2 4.37E-2 4.37E-2 4.37E-2 4.37E-2 4.37E-2 4.37E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 6.52E-3 6.52E-3 6.52E-3 6.52E-3 6.52E-3 6.52E-3 6.52E-3 0.0 0.0 0.0 -Form A & 1 1 1 3.02E-2 3.02E-2 3.02E-2 3.02E-2 3.02E-2 3.02E-2 3.02E-2 0.0 0.0 0.0 -Denominat 1 1 1 5.82E-4 5.82E-4 5.82E-4 5.82E-4 5.82E-4 5.82E-4 5.82E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 6.14E-4 6.14E-4 6.14E-4 6.14E-4 6.14E-4 6.14E-4 6.14E-4 0.0 0.0 0.0 +Overall 1 1 1 0.27 0.30 0.37 0.50 0.50 0.50 0.50 0.0 0.0 0.0 +3c integr 1 1 1 0.10 0.11 0.13 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +Energy 1 1 1 5.24E-2 5.45E-2 5.72E-2 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +3c integr 1 1 1 5.76E-2 7.19E-2 8.83E-2 6.19E-2 0.11 0.17 0.17 0.0 0.0 0.0 +First 2/3 3 3 3 3.89E-4 4.01E-4 4.13E-4 4.03E-4 4.07E-4 4.14E-4 1.38E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 1.28E-3 3.00E-3 3.87E-3 3.88E-3 3.89E-3 3.92E-3 3.92E-3 0.0 0.0 0.0 +Write 3c 1 1 1 1.83E-4 1.93E-4 1.98E-4 1.87E-4 1.97E-4 2.06E-4 2.06E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 1.58E-4 1.60E-4 1.63E-4 1.62E-4 1.63E-4 1.65E-4 1.65E-4 0.0 0.0 0.0 +Fitting b 1 1 1 1.52E-2 1.55E-2 1.56E-2 1.57E-2 1.57E-2 1.57E-2 1.57E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 3.83E-2 6.01E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +Form 4ci 1 1 1 2.04E-3 3.38E-3 4.60E-3 7.37E-3 7.37E-3 7.37E-3 7.37E-3 0.0 0.0 0.0 +Form A & 1 1 1 3.02E-2 3.05E-2 3.11E-2 6.66E-2 6.66E-2 6.66E-2 6.66E-2 0.0 0.0 0.0 +Denominat 1 1 1 8.80E-5 9.00E-5 9.20E-5 9.01E-5 9.08E-5 9.11E-5 9.11E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 1.18E-2 1.41E-2 1.61E-2 3.23E-2 3.23E-2 3.23E-2 3.23E-2 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 2.39D-06s + with a timing overhead of 5.33D-06s - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.4s wall: 0.5s NWChem Input Module @@ -1934,63 +1999,73 @@ Pair Ener 1 1 1 6.14E-4 6.14E-4 6.14E-4 6.14E-4 6.14E-4 6.14E-4 6 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 9: 2366448 44280 1915853. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 9: 4194304 39545 926779. + 1 passes of 9: M 57340503 G 65533640 F 53146199. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 31.9s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 18.9s vrange nnbf 1770 -Node 0 wrote 6.4 Mb in 0.0 s Agg I/O rate: 977.2 Mb/s - Done moints_semi at 35.2s - Done maket at 35.4s - Done multipass loop at 35.4s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for mointskh 10 +Node 0 wrote 2.2 Mb in 0.0 s Agg I/O rate: 2790.5 Mb/s + Done moints_semi at 20.3s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for kh 10 + Done maket at 20.4s + Done multipass loop at 20.4s ------------------------------------------- SCF energy -526.816780174266 - Correlation energy -0.293668438855 - Singlet pairs -0.182251151952 - Triplet pairs -0.111417286902 - Total MP2 energy -527.110448613121 + Correlation energy -0.293668440613 + Singlet pairs -0.182251152837 + Triplet pairs -0.111417287776 + Total MP2 energy -527.110448614879 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.074278191268 + Same spin pairs -0.074278191851 Same spin scaling factor 1.000000000000 - Opposite spin pairs -0.219390247587 + Opposite spin pairs -0.219390248762 Opposite spin scaling fact. 0.000000000000 - SCS-MP2 correlation energy -0.074278191268 - Total SCS-MP2 energy -526.891058365534 + SCS-MP2 correlation energy -0.074278191851 + Total SCS-MP2 energy -526.891058366117 --------------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 1.22D-07 seconds/call + Timer overhead = 3.28D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 3.2 3.2 3.2 3.2 3.2 3.2 3.2 0.0 0.0 0.0 -mp2: make 1 1 1 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.0 0.0 0.0 -mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 3.5 0.0 0.0 0.0 +mp2: moin 1 1 1 0.89 0.97 1.0 1.3 1.3 1.3 1.3 0.0 0.0 0.0 +mp2: make 1 1 1 4.66E-2 4.81E-2 5.04E-2 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +mp2: tota 1 1 1 1.1 1.2 1.2 1.7 1.7 1.7 1.7 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 3.65D-07s + with a timing overhead of 9.85D-07s - Task times cpu: 3.5s wall: 3.5s + Task times cpu: 1.3s wall: 1.8s NWChem Input Module @@ -2044,19 +2119,36 @@ mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 Same spin scaling factor: 1.00000 Opposite spin scaling factor: 0.00000 - Pass: 1 Index range: 1 - 9 Time: 3.12 + 0 shell 1 out of 17 in 20.55 secs + 0 shell 2 out of 17 in 20.55 secs + 0 shell 3 out of 17 in 20.59 secs + 0 shell 4 out of 17 in 20.61 secs + 0 shell 5 out of 17 in 20.71 secs + 0 shell 6 out of 17 in 20.84 secs + 0 shell 7 out of 17 in 21.00 secs + 0 shell 8 out of 17 in 21.14 secs + 0 shell 9 out of 17 in 21.24 secs + 0 shell 10 out of 17 in 21.32 secs + 0 shell 11 out of 17 in 21.38 secs + 0 shell 12 out of 17 in 21.45 secs + 0 shell 13 out of 17 in 21.48 secs + 0 shell 14 out of 17 in 21.52 secs + 0 shell 15 out of 17 in 21.58 secs + 0 shell 16 out of 17 in 21.62 secs + 0 shell 17 out of 17 in 21.66 secs + Pass: 1 Index range: 1 - 9 Time: 0.98 ----------------------------------------------- SCF energy -526.816780174266 - SCS Correlation energy -0.074278191268 - Total SCS-MP2 energy -526.891058365534 + SCS Correlation energy -0.074278191851 + Total SCS-MP2 energy -526.891058366117 ----------------------------------------------- - Total MP2 time: 3.18 + Total MP2 time: 1.04 - Task times cpu: 3.2s wall: 3.2s + Task times cpu: 1.0s wall: 1.3s NWChem Input Module @@ -2122,57 +2214,49 @@ mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 Type of storage for MO integrals 'EAF library' Transformation block size 9, requiring 1 integral passes. - XForm_3cInts: Completed 1: 9 pass. @Sat Dec 3 13:46:31 2016 + XForm_3cInts: Completed 1: 9 pass. @Fri Sep 27 01:48:39 2019 Energy evaluation using block sizes 9 9 - RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Sat Dec 3 13:46:31 2016 - RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Sat Dec 3 13:46:31 2016 - RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Sat Dec 3 13:46:31 2016 - RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Sat Dec 3 13:46:31 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Fri Sep 27 01:48:39 2019 + RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Fri Sep 27 01:48:39 2019 + RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Fri Sep 27 01:48:39 2019 + RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Fri Sep 27 01:48:39 2019 ----------------------------------------------- SCF energy -526.816780174266 - SCS Correlation energy -0.074282735151 - Total SCS-MP2 energy -526.891062909417 + SCS Correlation energy -0.074282735733 + Total SCS-MP2 energy -526.891062910000 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -526.816780174266 - Correlation energy -0.074282735151 - Total MP2 energy -526.891062909417 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.26D-07 seconds/call + Timer overhead = 8.88D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.0 0.0 0.0 -3c integr 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -Energy 1 1 1 4.84E-2 4.84E-2 4.84E-2 4.84E-2 4.84E-2 4.84E-2 4.84E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 -First 2/3 3 3 3 1.61E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-3 5.37E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 2.28E-3 2.28E-3 2.28E-3 2.28E-3 2.28E-3 2.28E-3 2.28E-3 0.0 0.0 0.0 -Write 3c 1 1 1 4.89E-4 4.89E-4 4.89E-4 4.89E-4 4.89E-4 4.89E-4 4.89E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 9.22E-3 9.22E-3 9.22E-3 9.22E-3 9.22E-3 9.22E-3 9.22E-3 0.0 0.0 0.0 -Fitting b 1 1 1 3.96E-2 3.96E-2 3.96E-2 3.96E-2 3.96E-2 3.96E-2 3.96E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 4.57E-2 4.57E-2 4.57E-2 4.57E-2 4.57E-2 4.57E-2 4.57E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 6.31E-3 6.31E-3 6.31E-3 6.31E-3 6.31E-3 6.31E-3 6.31E-3 0.0 0.0 0.0 -Form A & 1 1 1 3.03E-2 3.03E-2 3.03E-2 3.03E-2 3.03E-2 3.03E-2 3.03E-2 0.0 0.0 0.0 -Denominat 1 1 1 6.17E-4 6.17E-4 6.17E-4 6.17E-4 6.17E-4 6.17E-4 6.17E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 5.32E-4 5.32E-4 5.32E-4 5.32E-4 5.32E-4 5.32E-4 5.32E-4 0.0 0.0 0.0 +Overall 1 1 1 0.28 0.34 0.42 0.63 0.63 0.63 0.63 0.0 0.0 0.0 +3c integr 1 1 1 0.10 0.10 0.10 0.20 0.20 0.20 0.20 0.0 0.0 0.0 +Energy 1 1 1 5.06E-2 6.40E-2 7.08E-2 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +3c integr 1 1 1 5.72E-2 7.16E-2 8.82E-2 0.12 0.14 0.17 0.17 0.0 0.0 0.0 +First 2/3 3 3 3 3.84E-4 3.95E-4 4.13E-4 3.99E-4 4.05E-4 4.12E-4 1.37E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 1.22E-3 2.53E-3 3.87E-3 3.87E-3 3.87E-3 3.87E-3 3.87E-3 0.0 0.0 0.0 +Write 3c 1 1 1 1.95E-4 1.99E-4 2.05E-4 1.98E-4 2.05E-4 2.11E-4 2.11E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 1.52E-4 1.56E-4 1.59E-4 1.58E-4 1.60E-4 1.62E-4 1.62E-4 0.0 0.0 0.0 +Fitting b 1 1 1 1.81E-2 2.75E-2 4.55E-2 4.91E-2 4.91E-2 4.91E-2 4.91E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 3.88E-2 4.65E-2 5.16E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +Form 4ci 1 1 1 2.15E-3 2.63E-3 3.58E-3 6.00E-3 6.00E-3 6.00E-3 6.00E-3 0.0 0.0 0.0 +Form A & 1 1 1 4.28E-2 4.74E-2 5.29E-2 8.65E-2 8.65E-2 8.65E-2 8.65E-2 0.0 0.0 0.0 +Denominat 1 1 1 8.20E-5 8.33E-5 8.50E-5 8.20E-5 8.34E-5 8.51E-5 8.51E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 1.09E-3 7.76E-3 1.37E-2 1.38E-2 1.38E-2 1.38E-2 1.38E-2 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 2.02D-06s + with a timing overhead of 1.42D-05s - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.3s wall: 0.7s NWChem Input Module @@ -2226,63 +2310,73 @@ Pair Ener 1 1 1 5.32E-4 5.32E-4 5.32E-4 5.32E-4 5.32E-4 5.32E-4 5 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 9: 2366448 44280 1915853. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 9: 4194304 39545 926779. + 1 passes of 9: M 57340503 G 65533640 F 53146199. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 39.1s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 22.6s vrange nnbf 1770 -Node 0 wrote 6.4 Mb in 0.0 s Agg I/O rate: 714.9 Mb/s - Done moints_semi at 42.4s - Done maket at 42.5s - Done multipass loop at 42.5s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for mointskh 10 +Node 0 wrote 2.2 Mb in 0.0 s Agg I/O rate: 2819.1 Mb/s + Done moints_semi at 24.1s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 463389. + mp2_eaf for kh 10 + Done maket at 24.2s + Done multipass loop at 24.2s ------------------------------------------- SCF energy -526.816780174266 - Correlation energy -0.293668438855 - Singlet pairs -0.182251151952 - Triplet pairs -0.111417286902 - Total MP2 energy -527.110448613121 + Correlation energy -0.293668440613 + Singlet pairs -0.182251152837 + Triplet pairs -0.111417287776 + Total MP2 energy -527.110448614879 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.074278191268 + Same spin pairs -0.074278191851 Same spin scaling factor 1000.000000000000 - Opposite spin pairs -0.219390247587 + Opposite spin pairs -0.219390248762 Opposite spin scaling fact. 1000.000000000000 - SCS-MP2 correlation energy -293.668438854771 - Total SCS-MP2 energy -820.485219029038 + SCS-MP2 correlation energy -293.668440613040 + Total SCS-MP2 energy -820.485220787307 --------------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 1.44D-07 seconds/call + Timer overhead = 3.22D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 3.2 3.2 3.2 3.2 3.2 3.2 3.2 0.0 0.0 0.0 -mp2: make 1 1 1 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.0 0.0 0.0 -mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 3.5 0.0 0.0 0.0 +mp2: moin 1 1 1 0.77 0.99 1.2 1.5 1.5 1.5 1.5 0.0 0.0 0.0 +mp2: make 1 1 1 4.79E-2 5.61E-2 6.96E-2 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +mp2: tota 1 1 1 0.95 1.2 1.4 1.8 1.8 1.8 1.8 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 4.31D-07s + with a timing overhead of 9.66D-07s - Task times cpu: 3.5s wall: 3.5s + Task times cpu: 1.4s wall: 1.9s NWChem Input Module @@ -2336,19 +2430,36 @@ mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 Same spin scaling factor: 1000.00000 Opposite spin scaling factor: 1000.00000 - Pass: 1 Index range: 1 - 9 Time: 3.11 + 0 shell 1 out of 17 in 24.32 secs + 0 shell 2 out of 17 in 24.32 secs + 0 shell 3 out of 17 in 24.35 secs + 0 shell 4 out of 17 in 24.37 secs + 0 shell 5 out of 17 in 24.43 secs + 0 shell 6 out of 17 in 24.60 secs + 0 shell 7 out of 17 in 24.78 secs + 0 shell 8 out of 17 in 25.08 secs + 0 shell 9 out of 17 in 25.30 secs + 0 shell 10 out of 17 in 25.37 secs + 0 shell 11 out of 17 in 25.45 secs + 0 shell 12 out of 17 in 25.53 secs + 0 shell 13 out of 17 in 25.58 secs + 0 shell 14 out of 17 in 25.64 secs + 0 shell 15 out of 17 in 25.71 secs + 0 shell 16 out of 17 in 25.75 secs + 0 shell 17 out of 17 in 25.81 secs + Pass: 1 Index range: 1 - 9 Time: 1.16 ----------------------------------------------- SCF energy -526.816780174266 - SCS Correlation energy -293.668438854785 - Total SCS-MP2 energy -820.485219029051 + SCS Correlation energy -293.668440613052 + Total SCS-MP2 energy -820.485220787318 ----------------------------------------------- - Total MP2 time: 3.18 + Total MP2 time: 1.23 - Task times cpu: 3.2s wall: 3.2s + Task times cpu: 1.3s wall: 1.7s NWChem Input Module @@ -2414,57 +2525,49 @@ mp2: tota 1 1 1 3.5 3.5 3.5 3.5 3.5 3.5 Type of storage for MO integrals 'EAF library' Transformation block size 9, requiring 1 integral passes. - XForm_3cInts: Completed 1: 9 pass. @Sat Dec 3 13:46:38 2016 + XForm_3cInts: Completed 1: 9 pass. @Fri Sep 27 01:48:43 2019 Energy evaluation using block sizes 9 9 - RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Sat Dec 3 13:46:38 2016 - RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Sat Dec 3 13:46:38 2016 - RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Sat Dec 3 13:46:38 2016 - RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Sat Dec 3 13:46:38 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 9, 1: 9) @Fri Sep 27 01:48:43 2019 + RIMP2_V_E2: Copy to B done ( 1: 9, 1: 9) @Fri Sep 27 01:48:44 2019 + RIMP2_V_E2: Denominators done ( 1: 9, 1: 9) @Fri Sep 27 01:48:44 2019 + RIMP2_V_E2: Completed block ( 1: 9, 1: 9) @Fri Sep 27 01:48:44 2019 ----------------------------------------------- SCF energy -526.816780174266 - SCS Correlation energy -293.663610036113 - Total SCS-MP2 energy -820.480390210379 + SCS Correlation energy -293.663611794394 + Total SCS-MP2 energy -820.480391968660 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -526.816780174266 - Correlation energy -293.663610036113 - Total MP2 energy -820.480390210379 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.48D-07 seconds/call + Timer overhead = 1.64D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.46 0.46 0.46 0.46 0.46 0.46 0.46 0.0 0.0 0.0 -3c integr 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -Energy 1 1 1 5.01E-2 5.01E-2 5.01E-2 5.01E-2 5.01E-2 5.01E-2 5.01E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -First 2/3 3 3 3 1.04E-3 1.04E-3 1.04E-3 1.04E-3 1.04E-3 1.04E-3 3.46E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 2.03E-3 2.03E-3 2.03E-3 2.03E-3 2.03E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 -Write 3c 1 1 1 4.14E-4 4.14E-4 4.14E-4 4.14E-4 4.14E-4 4.14E-4 4.14E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 9.26E-3 9.26E-3 9.26E-3 9.26E-3 9.26E-3 9.26E-3 9.26E-3 0.0 0.0 0.0 -Fitting b 1 1 1 3.44E-2 3.44E-2 3.44E-2 3.44E-2 3.44E-2 3.44E-2 3.44E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 4.63E-2 4.63E-2 4.63E-2 4.63E-2 4.63E-2 4.63E-2 4.63E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 6.72E-3 6.72E-3 6.72E-3 6.72E-3 6.72E-3 6.72E-3 6.72E-3 0.0 0.0 0.0 -Form A & 1 1 1 3.02E-2 3.02E-2 3.02E-2 3.02E-2 3.02E-2 3.02E-2 3.02E-2 0.0 0.0 0.0 -Denominat 1 1 1 7.89E-4 7.89E-4 7.89E-4 7.89E-4 7.89E-4 7.89E-4 7.89E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 1.41E-3 1.41E-3 1.41E-3 1.41E-3 1.41E-3 1.41E-3 1.41E-3 0.0 0.0 0.0 +Overall 1 1 1 0.36 0.37 0.39 0.60 0.61 0.61 0.61 0.0 0.0 0.0 +3c integr 1 1 1 6.92E-2 8.52E-2 9.36E-2 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +Energy 1 1 1 2.47E-2 3.17E-2 3.63E-2 4.02E-2 4.02E-2 4.02E-2 4.02E-2 0.0 0.0 0.0 +3c integr 1 1 1 5.83E-2 7.06E-2 8.77E-2 5.83E-2 7.99E-2 9.21E-2 9.21E-2 0.0 0.0 0.0 +First 2/3 3 3 3 3.86E-4 4.21E-4 4.87E-4 4.00E-4 5.13E-4 7.30E-4 2.43E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 0.0 9.95E-4 1.64E-3 1.92E-3 1.92E-3 1.92E-3 1.92E-3 0.0 0.0 0.0 +Write 3c 1 1 1 0.0 1.52E-4 2.52E-4 2.03E-4 2.34E-4 2.64E-4 2.64E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 0.0 1.06E-4 1.60E-4 1.59E-4 1.59E-4 1.59E-4 1.59E-4 0.0 0.0 0.0 +Fitting b 1 1 1 5.20E-2 8.21E-2 0.12 0.18 0.18 0.18 0.18 0.0 0.0 0.0 +Schwarz i 1 1 1 3.66E-2 3.84E-2 4.07E-2 4.49E-2 4.49E-2 4.50E-2 4.50E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 0.0 7.26E-4 2.18E-3 4.51E-3 4.51E-3 4.52E-3 4.52E-3 0.0 0.0 0.0 +Form A & 1 1 1 2.38E-2 2.88E-2 3.17E-2 3.21E-2 3.21E-2 3.21E-2 3.21E-2 0.0 0.0 0.0 +Denominat 1 1 1 7.40E-5 7.53E-5 7.70E-5 7.49E-5 7.62E-5 7.70E-5 7.70E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 0.0 8.61E-4 1.34E-3 1.35E-3 1.35E-3 1.35E-3 1.35E-3 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 2.36D-06s + with a timing overhead of 2.62D-06s - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.4s wall: 0.6s NWChem Input Module @@ -2481,11 +2584,11 @@ Pair Ener 1 1 1 1.41E-3 1.41E-3 1.41E-3 1.41E-3 1.41E-3 1.41E-3 1 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 307 307 2.74e+05 1.67e+04 2.30e+05 270 0 2818 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 4.73e+07 1.37e+08 1.49e+08 2.00e+04 0.00e+00 2.25e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 25118904 bytes +calls: 309 309 9.37e+04 7071 8.43e+04 36 0 1148 +number of processes/call -7.08e+13 3.30e+14 3.98e+13 0.00e+00 0.00e+00 +bytes total: 2.46e+07 4.95e+07 6.18e+07 2.00e+04 0.00e+00 9.18e+03 +bytes remote: 9.61e+06 2.26e+07 3.86e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 8456832 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -2497,9 +2600,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 23 22 current total bytes 0 0 - maximum total bytes 26763392 53472552 - maximum total K-bytes 26764 53473 - maximum total M-bytes 27 54 + maximum total bytes 10510432 49656200 + maximum total K-bytes 10511 49657 + maximum total M-bytes 11 50 CITATION @@ -2520,20 +2623,20 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - 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. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 46.2s wall: 46.2s + Total times cpu: 18.6s wall: 26.6s diff --git a/QA/tests/He_scs-mp2_cc-vqz/He_scs-mp2_cc-vqz.out b/QA/tests/He_scs-mp2_cc-vqz/He_scs-mp2_cc-vqz.out index 745dcee8ce..de8a209ae0 100644 --- a/QA/tests/He_scs-mp2_cc-vqz/He_scs-mp2_cc-vqz.out +++ b/QA/tests/He_scs-mp2_cc-vqz/He_scs-mp2_cc-vqz.out @@ -1,5 +1,4 @@ - argument 1 = He_scs-mp2_cc-vqz.nw - NWChem w/ OpenMP: maximum threads = 4 + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/He_scs-mp2_cc-vqz/He_scs-mp2_cc-vqz.nw @@ -113,7 +112,7 @@ task rimp2 energy - Northwest Computational Chemistry Package (NWChem) 6.6 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -121,7 +120,7 @@ task rimp2 energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2015 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -146,20 +145,21 @@ task rimp2 energy Job information --------------- - hostname = lqin11-mobl1.ccr.corp.intel.com - program = /Users/jrhammon/Work/NWCHEM/svn/bin/MACX64/nwchem - date = Sat Dec 3 13:47:15 2016 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Fri Sep 27 01:48:14 2019 - compiled = Sat_Dec_03_12:48:37_2016 - source = /Users/jrhammon/Work/NWCHEM/svn + compiled = Thu_Sep_26_22:43:35_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem nwchem branch = Development - nwchem revision = 28775 - ga revision = 10723 - input = He_scs-mp2_cc-vqz.nw + nwchem revision = cd4eb9a3 + ga revision = 5.7.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/He_scs-mp2_cc-vqz/He_scs-mp2_cc-vqz.nw prefix = He_scs-mp2_cc-vqz. data base = ./He_scs-mp2_cc-vqz.db status = startup - nproc = 1 + nproc = 3 time left = -1s @@ -167,10 +167,10 @@ task rimp2 energy Memory information ------------------ - heap = 32767996 doubles = 250.0 Mbytes - stack = 32768001 doubles = 250.0 Mbytes + heap = 32767998 doubles = 250.0 Mbytes + stack = 32767995 doubles = 250.0 Mbytes global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) - total = 131071997 doubles = 1000.0 Mbytes + total = 131071993 doubles = 1000.0 Mbytes verify = yes hardfail = no @@ -358,7 +358,7 @@ task rimp2 energy LUMO = 0.496529 - Starting SCF solution at 0.1s + Starting SCF solution at 0.2s @@ -371,18 +371,9 @@ task rimp2 energy ---------------------------------------------- - #quartets = 1.540D+03 #integrals = 1.511D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./He_scs-mp2_cc-vqz.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 16278 - No. of bits per label = 8 No. of bits per value = 64 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -2.8615142272 4.96D-07 3.76D-07 0.2 + 1 -2.8615142272 4.96D-07 3.76D-07 0.1 Final RHF results @@ -393,7 +384,7 @@ task rimp2 energy Two-electron energy = 1.025816643002 Nuclear repulsion energy = 0.000000000000 - Time for solution = 0.1s + Time for solution = 0.0s Final eigenvalues @@ -416,79 +407,79 @@ task rimp2 energy ------------------------------------- Vector 1 Occ=2.000000D+00 E=-9.178488D-01 - MO Center= 2.4D-17, 3.0D-18, 1.2D-17, r^2= 3.3D-01 + MO Center= 1.5D-17, 1.7D-17, -2.0D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.453050 1 He s 2 0.308472 1 He s 4 0.238885 1 He s 1 0.160025 1 He s Vector 2 Occ=0.000000D+00 E= 4.965287D-01 - MO Center= 1.4D-17, 1.2D-16, 2.3D-17, r^2= 1.8D+00 + MO Center= -2.8D-17, -2.8D-17, 3.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.690392 1 He s 3 -1.345015 1 He s Vector 3 Occ=0.000000D+00 E= 1.089885D+00 - MO Center= 7.6D-17, -2.1D-16, 4.9D-17, r^2= 6.9D-01 + MO Center= -2.2D-17, 2.0D-16, -1.8D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.097755 1 He py 9 -0.174643 1 He py + 12 0.898259 1 He py 11 -0.582385 1 He px + 13 0.268460 1 He pz Vector 4 Occ=0.000000D+00 E= 1.089885D+00 - MO Center= -2.4D-17, -8.3D-17, 4.9D-17, r^2= 6.9D-01 + MO Center= -2.2D-16, 4.5D-16, -2.7D-17, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.100397 1 He px 8 -0.175064 1 He px + 13 -0.651956 1 He pz 11 0.645590 1 He px + 12 0.613416 1 He py Vector 5 Occ=0.000000D+00 E= 1.089885D+00 - MO Center= 4.2D-17, 6.9D-17, 4.7D-17, r^2= 6.9D-01 + MO Center= -4.8D-16, -1.2D-16, 2.0D-17, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.096797 1 He pz 10 -0.174491 1 He pz + 13 0.849114 1 He pz 11 0.679819 1 He px + 12 0.186987 1 He py Vector 6 Occ=0.000000D+00 E= 2.783494D+00 - MO Center= 1.5D-16, 7.8D-18, -7.3D-17, r^2= 7.4D-01 + MO Center= 2.3D-17, 2.9D-17, -2.2D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.658864 1 He s 2 -1.797183 1 He s 4 -1.115477 1 He s Vector 7 Occ=0.000000D+00 E= 3.887939D+00 - MO Center= -1.9D-16, 7.1D-17, 8.0D-17, r^2= 4.2D-01 + MO Center= 1.4D-16, 2.4D-17, 2.7D-16, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.937552 1 He d -2 20 -0.379421 1 He d -1 - 22 0.229633 1 He d 1 23 0.153638 1 He d 2 + 20 0.882777 1 He d -1 19 0.449255 1 He d -2 + 22 0.346957 1 He d 1 Vector 8 Occ=0.000000D+00 E= 3.887939D+00 - MO Center= -2.9D-17, -1.0D-17, -2.6D-16, r^2= 4.2D-01 + MO Center= -1.4D-16, -1.6D-16, 3.7D-16, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.781236 1 He d -1 22 0.602675 1 He d 1 - 21 0.256445 1 He d 0 23 -0.197667 1 He d 2 - 19 0.174320 1 He d -2 + 22 0.903443 1 He d 1 20 -0.480113 1 He d -1 + 19 0.229170 1 He d -2 Vector 9 Occ=0.000000D+00 E= 3.887939D+00 - MO Center= -1.3D-16, -1.2D-16, 1.6D-16, r^2= 4.2D-01 + MO Center= 3.0D-16, 2.6D-17, 7.0D-17, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.599995 1 He d 1 20 0.593233 1 He d -1 - 23 0.382334 1 He d 2 19 0.360450 1 He d -2 - 21 -0.347489 1 He d 0 + 19 0.888504 1 He d -2 22 -0.411726 1 He d 1 + 20 -0.305638 1 He d -1 23 0.229209 1 He d 2 Vector 10 Occ=0.000000D+00 E= 3.887939D+00 - MO Center= 3.8D-17, 1.8D-16, -1.7D-16, r^2= 4.2D-01 + MO Center= 8.7D-17, -7.0D-16, 2.2D-17, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.872857 1 He d 2 21 0.531175 1 He d 0 - 19 -0.225085 1 He d -2 + 23 0.951612 1 He d 2 21 0.370522 1 He d 0 + 19 -0.247560 1 He d -2 Vector 11 Occ=0.000000D+00 E= 3.887939D+00 - MO Center= 3.2D-18, 2.8D-17, 3.0D-17, r^2= 4.2D-01 + MO Center= 1.3D-16, -5.8D-17, -2.6D-16, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.794128 1 He d 0 22 -0.564601 1 He d 1 - 23 -0.371532 1 He d 2 + 21 0.982526 1 He d 0 23 -0.368961 1 He d 2 center of mass @@ -506,7 +497,7 @@ task rimp2 energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 He 2 2.00 0.20 0.56 0.87 0.37 0.00 0.00 0.00 0.00 0.00 0.00 + 1 He 2 2.00 0.20 0.56 0.87 0.37 0.00 -0.00 0.00 -0.00 0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -517,18 +508,15 @@ task rimp2 energy 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 2 2 0 0 -0.789074 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -0.789074 0.000000 0.000000 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -0.789074 0.000000 0.000000 - - Parallel integral file used 1 records with 0 large values - NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- @@ -546,21 +534,31 @@ task rimp2 energy AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 29 - nvloc new 29 - 1 passes of 1: 736083 3285 33485. + local disk= 0.00D+00 + mp2_memr nvloc 10 + nvloc new 10 + 1 passes of 1: 3145728 2061 17398. + 1 passes of 1: M 57342589 G 65535400 F 54196861. Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.3s vrange nnbf 465 -Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 190.6 Mb/s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for mointskh 10 +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 651.9 Mb/s Done moints_semi at 0.4s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for kh 10 Done maket at 0.4s Done multipass loop at 0.4s @@ -589,20 +587,20 @@ Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 190.6 Mb/s Performance information ----------------------- - Timer overhead = 1.20D-07 seconds/call + Timer overhead = 7.68D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 8.63E-2 8.63E-2 8.63E-2 8.63E-2 8.63E-2 8.63E-2 8.63E-2 0.0 0.0 0.0 -mp2: make 1 1 1 1.05E-2 1.05E-2 1.05E-2 1.05E-2 1.05E-2 1.05E-2 1.05E-2 0.0 0.0 0.0 -mp2: tota 1 1 1 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +mp2: moin 1 1 1 2.13E-2 4.74E-2 7.08E-2 7.43E-2 7.47E-2 7.49E-2 7.49E-2 0.0 0.0 0.0 +mp2: make 1 1 1 1.02E-3 2.20E-3 2.80E-3 2.72E-3 2.77E-3 2.80E-3 2.80E-3 0.0 0.0 0.0 +mp2: tota 1 1 1 6.57E-2 0.11 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 3.60D-07s + with a timing overhead of 2.30D-06s - Task times cpu: 0.3s wall: 0.3s + Task times cpu: 0.1s wall: 0.3s NWChem Input Module @@ -656,7 +654,17 @@ mp2: tota 1 1 1 0.15 0.15 0.15 0.15 0.15 0.15 0 Same spin scaling factor: 0.33333 Opposite spin scaling factor: 1.20000 - Pass: 1 Index range: 1 - 1 Time: 0.05 + 0 shell 1 out of 10 in 0.47 secs + 0 shell 2 out of 10 in 0.47 secs + 0 shell 3 out of 10 in 0.47 secs + 0 shell 4 out of 10 in 0.47 secs + 0 shell 5 out of 10 in 0.47 secs + 0 shell 6 out of 10 in 0.48 secs + 0 shell 7 out of 10 in 0.48 secs + 0 shell 8 out of 10 in 0.48 secs + 0 shell 9 out of 10 in 0.48 secs + 0 shell 10 out of 10 in 0.48 secs + Pass: 1 Index range: 1 - 1 Time: 0.00 ----------------------------------------------- @@ -666,9 +674,9 @@ mp2: tota 1 1 1 0.15 0.15 0.15 0.15 0.15 0.15 0 ----------------------------------------------- - Total MP2 time: 0.07 + Total MP2 time: 0.02 - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.0s wall: 0.1s NWChem Input Module @@ -734,12 +742,12 @@ mp2: tota 1 1 1 0.15 0.15 0.15 0.15 0.15 0.15 0 Type of storage for MO integrals 'EAF library' Transformation block size 1, requiring 1 integral passes. - XForm_3cInts: Completed 1: 1 pass. @Sat Dec 3 13:47:15 2016 + XForm_3cInts: Completed 1: 1 pass. @Fri Sep 27 01:48:15 2019 Energy evaluation using block sizes 1 1 - RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Sat Dec 3 13:47:15 2016 - RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Sat Dec 3 13:47:15 2016 - RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Sat Dec 3 13:47:15 2016 - RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Sat Dec 3 13:47:15 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 + RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 + RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 + RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 ----------------------------------------------- @@ -748,43 +756,35 @@ mp2: tota 1 1 1 0.15 0.15 0.15 0.15 0.15 0.15 0 Total SCS-MP2 energy -2.904082875804 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -2.861514227228 - Correlation energy -0.042568648577 - Total MP2 energy -2.904082875804 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.64D-07 seconds/call + Timer overhead = 7.23D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 4.69E-2 4.69E-2 4.69E-2 4.69E-2 4.69E-2 4.69E-2 4.69E-2 0.0 0.0 0.0 -3c integr 1 1 1 1.51E-2 1.51E-2 1.51E-2 1.51E-2 1.51E-2 1.51E-2 1.51E-2 0.0 0.0 0.0 -Energy 1 1 1 3.29E-3 3.29E-3 3.29E-3 3.29E-3 3.29E-3 3.29E-3 3.29E-3 0.0 0.0 0.0 -3c integr 1 1 1 1.36E-2 1.36E-2 1.36E-2 1.36E-2 1.36E-2 1.36E-2 1.36E-2 0.0 0.0 0.0 -First 2/3 3 3 3 3.90E-5 3.90E-5 3.90E-5 3.91E-5 3.91E-5 3.91E-5 1.30E-5 0.0 0.0 0.0 -Final 1/3 1 1 1 1.11E-3 1.11E-3 1.11E-3 1.11E-3 1.11E-3 1.11E-3 1.11E-3 0.0 0.0 0.0 -Write 3c 1 1 1 1.32E-4 1.32E-4 1.32E-4 1.32E-4 1.32E-4 1.32E-4 1.32E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 1.00E-4 1.00E-4 1.00E-4 1.00E-4 1.00E-4 1.00E-4 1.00E-4 0.0 0.0 0.0 -Fitting b 1 1 1 5.40E-3 5.40E-3 5.40E-3 5.40E-3 5.40E-3 5.40E-3 5.40E-3 0.0 0.0 0.0 -Schwarz i 1 1 1 5.06E-3 5.06E-3 5.06E-3 5.06E-3 5.06E-3 5.06E-3 5.06E-3 0.0 0.0 0.0 -Form 4ci 1 1 1 1.39E-3 1.39E-3 1.39E-3 1.39E-3 1.39E-3 1.39E-3 1.39E-3 0.0 0.0 0.0 -Form A & 1 1 1 4.45E-4 4.45E-4 4.45E-4 4.45E-4 4.45E-4 4.45E-4 4.45E-4 0.0 0.0 0.0 -Denominat 1 1 1 2.41E-5 2.41E-5 2.41E-5 2.31E-5 2.31E-5 2.31E-5 2.31E-5 0.0 0.0 0.0 -Pair Ener 1 1 1 4.91E-5 4.91E-5 4.91E-5 4.85E-5 4.85E-5 4.85E-5 4.85E-5 0.0 0.0 0.0 +Overall 1 1 1 3.31E-2 6.69E-2 0.10 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +3c integr 1 1 1 4.63E-3 7.18E-3 1.14E-2 1.14E-2 1.14E-2 1.14E-2 1.14E-2 0.0 0.0 0.0 +Energy 1 1 1 2.88E-3 3.99E-3 6.12E-3 7.78E-3 7.78E-3 7.78E-3 7.78E-3 0.0 0.0 0.0 +3c integr 1 1 1 2.71E-3 2.91E-3 3.23E-3 2.71E-3 3.09E-3 3.77E-3 3.77E-3 0.0 0.0 0.0 +First 2/3 3 3 3 3.70E-5 3.90E-5 4.10E-5 3.62E-5 3.91E-5 4.20E-5 1.40E-5 0.0 0.0 0.0 +Final 1/3 1 1 1 1.75E-4 1.75E-4 1.75E-4 1.75E-4 1.75E-4 1.76E-4 1.76E-4 0.0 0.0 0.0 +Write 3c 1 1 1 2.70E-5 2.77E-5 2.80E-5 2.72E-5 2.81E-5 2.91E-5 2.91E-5 0.0 0.0 0.0 +Read 3c i 1 1 1 1.40E-5 1.43E-5 1.50E-5 1.38E-5 1.43E-5 1.50E-5 1.50E-5 0.0 0.0 0.0 +Fitting b 1 1 1 4.95E-3 7.00E-3 1.10E-2 1.10E-2 1.10E-2 1.10E-2 1.10E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 2.72E-3 3.83E-3 6.02E-3 6.00E-3 6.01E-3 6.03E-3 6.03E-3 0.0 0.0 0.0 +Form 4ci 1 1 1 4.58E-4 6.70E-4 1.09E-3 1.09E-3 1.09E-3 1.09E-3 1.09E-3 0.0 0.0 0.0 +Form A & 1 1 1 1.02E-4 1.02E-4 1.03E-4 1.02E-4 1.02E-4 1.02E-4 1.02E-4 0.0 0.0 0.0 +Denominat 1 1 1 3.00E-6 4.00E-6 5.00E-6 2.86E-6 4.29E-6 5.96E-6 5.96E-6 0.0 0.0 0.0 +Pair Ener 1 1 1 1.90E-5 2.07E-5 2.20E-5 1.91E-5 4.44E-4 6.60E-4 6.60E-4 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 2.62D-06s + with a timing overhead of 1.16D-05s - Task times cpu: 0.0s wall: 0.0s + Task times cpu: 0.0s wall: 0.1s NWChem Input Module @@ -838,313 +838,31 @@ Pair Ener 1 1 1 4.91E-5 4.91E-5 4.91E-5 4.85E-5 4.85E-5 4.85E-5 4 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 29 - nvloc new 29 - 1 passes of 1: 736083 3285 33485. + local disk= 0.00D+00 + mp2_memr nvloc 10 + nvloc new 10 + 1 passes of 1: 3145728 2061 17398. + 1 passes of 1: M 57342589 G 65535400 F 54196861. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.6s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.7s vrange nnbf 465 -Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 412.8 Mb/s - Done moints_semi at 0.6s - Done maket at 0.6s - Done multipass loop at 0.6s - - - ------------------------------------------- - SCF energy -2.861514227228 - Correlation energy -0.035478004329 - Singlet pairs -0.035478004329 - Triplet pairs 0.000000000000 - Total MP2 energy -2.896992231557 - ------------------------------------------- - - - - --------------------------------------------------- - Spin Component Scaled (SCS) MP2 - Same spin pairs 0.000000000000 - Same spin scaling factor 1.000000000000 - Opposite spin pairs -0.035478004329 - Opposite spin scaling fact. 1.000000000000 - SCS-MP2 correlation energy -0.035478004329 - Total SCS-MP2 energy -2.896992231557 - --------------------------------------------------- - - ----------------------- - Performance information - ----------------------- - - Timer overhead = 1.04D-07 seconds/call - - Nr. of calls CPU time (s) Wall time (s) GFlops - --------------- ------------------- ------------------------------ ------------------- -Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.32E-2 6.32E-2 6.32E-2 6.32E-2 6.32E-2 6.32E-2 6.32E-2 0.0 0.0 0.0 -mp2: make 1 1 1 5.83E-3 5.83E-3 5.83E-3 5.83E-3 5.83E-3 5.83E-3 5.83E-3 0.0 0.0 0.0 -mp2: tota 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 - - The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 3.11D-07s - - - Task times cpu: 0.1s wall: 0.1s - - - NWChem Input Module - ------------------- - - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 30 - atoms = 1 - closed shells = 1 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./He_scs-mp2_cc-vqz.movecs - output vectors = ./He_scs-mp2_cc-vqz.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - He cc-pvqz 10 30 4s3p2d1f - - - - The SCF is already converged - - Total SCF energy = -2.861514227228 - - Direct MP2 - ---------- - Basis functions: 30 - Shells: 10 - Block length: 32 - Active occupied range: 1 - 1 - Active virtual range: 2 - 30 - MO coefficients read from: ./He_scs-mp2_cc-vqz.movec - Operator matrices in core: 1 - AO passes required: 1 - Use AO Integral blocking - Twofold algorithm used - - SCS-MP2: T - Same spin scaling factor: 1.00000 - Opposite spin scaling factor: 1.00000 - - Pass: 1 Index range: 1 - 1 Time: 0.05 - - - ----------------------------------------------- - SCF energy -2.861514227228 - SCS Correlation energy -0.035478004329 - Total SCS-MP2 energy -2.896992231557 - ----------------------------------------------- - - - Total MP2 time: 0.06 - - Task times cpu: 0.1s wall: 0.1s - - - NWChem Input Module - ------------------- - - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 30 - atoms = 1 - closed shells = 1 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./He_scs-mp2_cc-vqz.movecs - output vectors = ./He_scs-mp2_cc-vqz.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - He cc-pvqz 10 30 4s3p2d1f - - - - The SCF is already converged - - Total SCF energy = -2.861514227228 - - NWChem RI-MP2 Module - -------------------- - - - - SCF Reference Information: - File: './He_scs-mp2_cc-vqz.movecs' - Title: '' - Size (AOxMO): 30 x 30 - Total Occ: 2.00 - RI-MP2 Calculation Information: - Nr. of AO basis functions: 30 - Nr. of fitting basis functions: 46 - Nr. of MO spin cases: 1 - Nr. of MOs to be correlated: 30 - Nr. of occupied MOs correlated: 1 - Nr. of virtual MOs correlated: 29 - - SCS-MP2: T - Same spin scaling factor: 1.000E+00 - Opposite spin scaling factor: 1.000E+00 - - RI integral approximation: 'V' - Threshold for Schwarz screening: 1.000E-09 - Smallest eigenvalue retained in fit 1.000E-08 - Base file name for MO integrals 'mo3cint' - Type of storage for MO integrals 'EAF library' - - Transformation block size 1, requiring 1 integral passes. - XForm_3cInts: Completed 1: 1 pass. @Sat Dec 3 13:47:16 2016 - Energy evaluation using block sizes 1 1 - RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - - - ----------------------------------------------- - SCF energy -2.861514227228 - SCS Correlation energy -0.035473873814 - Total SCS-MP2 energy -2.896988101042 - ----------------------------------------------- - - - - ------------------------------------------- - SCF energy -2.861514227228 - Correlation energy -0.035473873814 - Total MP2 energy -2.896988101042 - ------------------------------------------- - - ----------------------- - Performance information - ----------------------- - - Timer overhead = 1.02D-07 seconds/call - - Nr. of calls CPU time (s) Wall time (s) GFlops - --------------- ------------------- ------------------------------ ------------------- -Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 4.52E-2 4.52E-2 4.52E-2 4.52E-2 4.52E-2 4.52E-2 4.52E-2 0.0 0.0 0.0 -3c integr 1 1 1 1.53E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 -Energy 1 1 1 1.47E-3 1.47E-3 1.47E-3 1.47E-3 1.47E-3 1.47E-3 1.47E-3 0.0 0.0 0.0 -3c integr 1 1 1 1.41E-2 1.41E-2 1.41E-2 1.41E-2 1.41E-2 1.41E-2 1.41E-2 0.0 0.0 0.0 -First 2/3 3 3 3 6.09E-5 6.09E-5 6.09E-5 6.11E-5 6.11E-5 6.11E-5 2.04E-5 0.0 0.0 0.0 -Final 1/3 1 1 1 8.99E-4 8.99E-4 8.99E-4 8.99E-4 8.99E-4 8.99E-4 8.99E-4 0.0 0.0 0.0 -Write 3c 1 1 1 4.53E-5 4.53E-5 4.53E-5 4.53E-5 4.53E-5 4.53E-5 4.53E-5 0.0 0.0 0.0 -Read 3c i 1 1 1 3.11E-5 3.11E-5 3.11E-5 3.10E-5 3.10E-5 3.10E-5 3.10E-5 0.0 0.0 0.0 -Fitting b 1 1 1 5.96E-3 5.96E-3 5.96E-3 5.96E-3 5.96E-3 5.96E-3 5.96E-3 0.0 0.0 0.0 -Schwarz i 1 1 1 3.74E-3 3.74E-3 3.74E-3 3.74E-3 3.74E-3 3.74E-3 3.74E-3 0.0 0.0 0.0 -Form 4ci 1 1 1 5.26E-4 5.26E-4 5.26E-4 5.26E-4 5.26E-4 5.26E-4 5.26E-4 0.0 0.0 0.0 -Form A & 1 1 1 2.44E-4 2.44E-4 2.44E-4 2.44E-4 2.44E-4 2.44E-4 2.44E-4 0.0 0.0 0.0 -Denominat 1 1 1 4.17E-6 4.17E-6 4.17E-6 4.14E-6 4.14E-6 4.14E-6 4.14E-6 0.0 0.0 0.0 -Pair Ener 1 1 1 1.81E-5 1.81E-5 1.81E-5 1.73E-5 1.73E-5 1.73E-5 1.73E-5 0.0 0.0 0.0 - - The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.63D-06s - - - Task times cpu: 0.0s wall: 0.0s - - - NWChem Input Module - ------------------- - - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 30 - atoms = 1 - closed shells = 1 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./He_scs-mp2_cc-vqz.movecs - output vectors = ./He_scs-mp2_cc-vqz.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - He cc-pvqz 10 30 4s3p2d1f - - - - The SCF is already converged - - Total SCF energy = -2.861514227228 - - NWChem MP2 Semi-direct Energy/Gradient Module - --------------------------------------------- - - - Basis functions = 30 - Molecular orbitals = 30 - Frozen core = 0 - Frozen virtuals = 0 - Active alpha occupied = 1 - Active beta occupied = 1 - Active alpha virtual = 29 - Active beta virtual = 29 - Use MO symmetry = F - Use skeleton AO sym = F - - AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 - SCS-MP2 = T - - GA uses MA = F GA memory limited = T - - Available: - local mem= 6.55D+07 - global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 29 - nvloc new 29 - 1 passes of 1: 736083 3285 33485. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.8s - vrange nnbf 465 -Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 404.1 Mb/s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for mointskh 10 +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 1235.5 Mb/s Done moints_semi at 0.8s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for kh 10 Done maket at 0.8s Done multipass loop at 0.8s @@ -1159,6 +877,310 @@ Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 404.1 Mb/s + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs 0.000000000000 + Same spin scaling factor 1.000000000000 + Opposite spin pairs -0.035478004329 + Opposite spin scaling fact. 1.000000000000 + SCS-MP2 correlation energy -0.035478004329 + Total SCS-MP2 energy -2.896992231557 + --------------------------------------------------- + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.76D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +mp2: moin 1 1 1 3.93E-2 4.52E-2 5.63E-2 8.38E-2 8.39E-2 8.39E-2 8.39E-2 0.0 0.0 0.0 +mp2: make 1 1 1 6.18E-3 6.81E-3 7.56E-3 1.59E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 9.28E-2 0.11 0.14 0.18 0.18 0.18 0.18 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.00D+00 + with a timing overhead of 2.03D-06s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 30 + atoms = 1 + closed shells = 1 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./He_scs-mp2_cc-vqz.movecs + output vectors = ./He_scs-mp2_cc-vqz.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He cc-pvqz 10 30 4s3p2d1f + + + + The SCF is already converged + + Total SCF energy = -2.861514227228 + + Direct MP2 + ---------- + Basis functions: 30 + Shells: 10 + Block length: 32 + Active occupied range: 1 - 1 + Active virtual range: 2 - 30 + MO coefficients read from: ./He_scs-mp2_cc-vqz.movec + Operator matrices in core: 1 + AO passes required: 1 + Use AO Integral blocking + Twofold algorithm used + + SCS-MP2: T + Same spin scaling factor: 1.00000 + Opposite spin scaling factor: 1.00000 + + 0 shell 1 out of 10 in 0.94 secs + 0 shell 2 out of 10 in 0.94 secs + 0 shell 3 out of 10 in 0.94 secs + 0 shell 4 out of 10 in 0.94 secs + 0 shell 5 out of 10 in 0.94 secs + 0 shell 6 out of 10 in 0.95 secs + 0 shell 7 out of 10 in 0.95 secs + 0 shell 8 out of 10 in 0.95 secs + 0 shell 9 out of 10 in 0.95 secs + 0 shell 10 out of 10 in 0.96 secs + Pass: 1 Index range: 1 - 1 Time: 0.01 + + + ----------------------------------------------- + SCF energy -2.861514227228 + SCS Correlation energy -0.035478004329 + Total SCS-MP2 energy -2.896992231557 + ----------------------------------------------- + + + Total MP2 time: 0.03 + + Task times cpu: 0.0s wall: 0.1s + + + NWChem Input Module + ------------------- + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 30 + atoms = 1 + closed shells = 1 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./He_scs-mp2_cc-vqz.movecs + output vectors = ./He_scs-mp2_cc-vqz.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He cc-pvqz 10 30 4s3p2d1f + + + + The SCF is already converged + + Total SCF energy = -2.861514227228 + + NWChem RI-MP2 Module + -------------------- + + + + SCF Reference Information: + File: './He_scs-mp2_cc-vqz.movecs' + Title: '' + Size (AOxMO): 30 x 30 + Total Occ: 2.00 + RI-MP2 Calculation Information: + Nr. of AO basis functions: 30 + Nr. of fitting basis functions: 46 + Nr. of MO spin cases: 1 + Nr. of MOs to be correlated: 30 + Nr. of occupied MOs correlated: 1 + Nr. of virtual MOs correlated: 29 + + SCS-MP2: T + Same spin scaling factor: 1.000E+00 + Opposite spin scaling factor: 1.000E+00 + + RI integral approximation: 'V' + Threshold for Schwarz screening: 1.000E-09 + Smallest eigenvalue retained in fit 1.000E-08 + Base file name for MO integrals 'mo3cint' + Type of storage for MO integrals 'EAF library' + + Transformation block size 1, requiring 1 integral passes. + XForm_3cInts: Completed 1: 1 pass. @Fri Sep 27 01:48:15 2019 + Energy evaluation using block sizes 1 1 + RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 + RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 + RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 + RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 + + + ----------------------------------------------- + SCF energy -2.861514227228 + SCS Correlation energy -0.035473873814 + Total SCS-MP2 energy -2.896988101042 + ----------------------------------------------- + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 6.13D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +Overall 1 1 1 3.97E-2 4.33E-2 4.86E-2 8.43E-2 8.43E-2 8.43E-2 8.43E-2 0.0 0.0 0.0 +3c integr 1 1 1 3.70E-3 6.58E-3 1.20E-2 1.22E-2 1.22E-2 1.22E-2 1.22E-2 0.0 0.0 0.0 +Energy 1 1 1 9.59E-4 9.84E-4 1.03E-3 1.10E-3 1.10E-3 1.10E-3 1.10E-3 0.0 0.0 0.0 +3c integr 1 1 1 2.83E-3 3.01E-3 3.15E-3 2.83E-3 3.01E-3 3.15E-3 3.15E-3 0.0 0.0 0.0 +First 2/3 3 3 3 2.40E-5 2.43E-5 2.50E-5 2.38E-5 2.46E-5 2.60E-5 8.66E-6 0.0 0.0 0.0 +Final 1/3 1 1 1 1.57E-4 1.72E-4 1.79E-4 1.77E-4 1.79E-4 1.80E-4 1.80E-4 0.0 0.0 0.0 +Write 3c 1 1 1 2.10E-5 2.40E-5 2.60E-5 2.50E-5 2.54E-5 2.60E-5 2.60E-5 0.0 0.0 0.0 +Read 3c i 1 1 1 1.20E-5 1.47E-5 1.70E-5 1.38E-5 1.53E-5 1.60E-5 1.60E-5 0.0 0.0 0.0 +Fitting b 1 1 1 7.99E-3 8.46E-3 9.36E-3 1.63E-2 1.63E-2 1.63E-2 1.63E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 1.30E-3 2.34E-3 3.19E-3 3.53E-3 3.54E-3 3.54E-3 3.54E-3 0.0 0.0 0.0 +Form 4ci 1 1 1 1.07E-4 1.13E-4 1.22E-4 1.23E-4 1.23E-4 1.23E-4 1.23E-4 0.0 0.0 0.0 +Form A & 1 1 1 9.70E-5 1.02E-4 1.10E-4 1.10E-4 1.10E-4 1.10E-4 1.10E-4 0.0 0.0 0.0 +Denominat 1 1 1 2.00E-6 2.67E-6 4.00E-6 3.10E-6 3.10E-6 3.10E-6 3.10E-6 0.0 0.0 0.0 +Pair Ener 1 1 1 1.30E-5 1.83E-5 2.20E-5 1.60E-5 2.10E-5 2.50E-5 2.50E-5 0.0 0.0 0.0 + + The average no. of pstat calls per process was 1.60D+01 + with a timing overhead of 9.80D-06s + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 30 + atoms = 1 + closed shells = 1 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./He_scs-mp2_cc-vqz.movecs + output vectors = ./He_scs-mp2_cc-vqz.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He cc-pvqz 10 30 4s3p2d1f + + + + The SCF is already converged + + Total SCF energy = -2.861514227228 + + NWChem MP2 Semi-direct Energy/Gradient Module + --------------------------------------------- + + + Basis functions = 30 + Molecular orbitals = 30 + Frozen core = 0 + Frozen virtuals = 0 + Active alpha occupied = 1 + Active beta occupied = 1 + Active alpha virtual = 29 + Active beta virtual = 29 + Use MO symmetry = F + Use skeleton AO sym = F + + AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 + SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 + + GA uses MA = F GA memory limited = T + + Available: + local mem= 5.73D+07 + global mem= 6.55D+07 + local disk= 0.00D+00 + mp2_memr nvloc 10 + nvloc new 10 + 1 passes of 1: 3145728 2061 17398. + 1 passes of 1: M 57342589 G 65535400 F 54196861. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.2s + vrange nnbf 465 + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for mointskh 10 +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 1064.2 Mb/s + Done moints_semi at 1.3s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for kh 10 + Done maket at 1.3s + Done multipass loop at 1.3s + + + ------------------------------------------- + SCF energy -2.861514227228 + Correlation energy -0.035478004329 + Singlet pairs -0.035478004329 + Triplet pairs 0.000000000000 + Total MP2 energy -2.896992231557 + ------------------------------------------- + + + --------------------------------------------------- Spin Component Scaled (SCS) MP2 Same spin pairs 0.000000000000 @@ -1173,20 +1195,20 @@ Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 404.1 Mb/s Performance information ----------------------- - Timer overhead = 1.18D-07 seconds/call + Timer overhead = 7.04D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 6.40E-2 0.0 0.0 0.0 -mp2: make 1 1 1 6.41E-3 6.41E-3 6.41E-3 6.41E-3 6.41E-3 6.41E-3 6.41E-3 0.0 0.0 0.0 -mp2: tota 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +mp2: moin 1 1 1 3.47E-2 3.63E-2 3.82E-2 5.35E-2 5.36E-2 5.36E-2 5.36E-2 0.0 0.0 0.0 +mp2: make 1 1 1 1.13E-3 1.21E-3 1.29E-3 1.23E-3 1.28E-3 1.30E-3 1.30E-3 0.0 0.0 0.0 +mp2: tota 1 1 1 8.80E-2 0.10 0.10 0.19 0.19 0.19 0.19 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 3.53D-07s + with a timing overhead of 2.11D-06s - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.1s wall: 0.2s NWChem Input Module @@ -1240,7 +1262,17 @@ mp2: tota 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0 Same spin scaling factor: 0.00000 Opposite spin scaling factor: 0.00000 - Pass: 1 Index range: 1 - 1 Time: 0.04 + 0 shell 1 out of 10 in 1.29 secs + 0 shell 2 out of 10 in 1.29 secs + 0 shell 3 out of 10 in 1.30 secs + 0 shell 4 out of 10 in 1.30 secs + 0 shell 5 out of 10 in 1.30 secs + 0 shell 6 out of 10 in 1.30 secs + 0 shell 7 out of 10 in 1.30 secs + 0 shell 8 out of 10 in 1.30 secs + 0 shell 9 out of 10 in 1.30 secs + 0 shell 10 out of 10 in 1.31 secs + Pass: 1 Index range: 1 - 1 Time: 0.01 ----------------------------------------------- @@ -1250,9 +1282,9 @@ mp2: tota 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0 ----------------------------------------------- - Total MP2 time: 0.05 + Total MP2 time: 0.03 - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.0s wall: 0.0s NWChem Input Module @@ -1318,12 +1350,12 @@ mp2: tota 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0 Type of storage for MO integrals 'EAF library' Transformation block size 1, requiring 1 integral passes. - XForm_3cInts: Completed 1: 1 pass. @Sat Dec 3 13:47:16 2016 + XForm_3cInts: Completed 1: 1 pass. @Fri Sep 27 01:48:15 2019 Energy evaluation using block sizes 1 1 - RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 + RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 + RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 + RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Fri Sep 27 01:48:15 2019 ----------------------------------------------- @@ -1332,40 +1364,32 @@ mp2: tota 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0 Total SCS-MP2 energy -2.861514227228 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -2.861514227228 - Correlation energy 0.000000000000 - Total MP2 energy -2.861514227228 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.17D-07 seconds/call + Timer overhead = 5.42D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 4.08E-2 4.08E-2 4.08E-2 4.08E-2 4.08E-2 4.08E-2 4.08E-2 0.0 0.0 0.0 -3c integr 1 1 1 1.58E-2 1.58E-2 1.58E-2 1.58E-2 1.58E-2 1.58E-2 1.58E-2 0.0 0.0 0.0 -Energy 1 1 1 1.83E-3 1.83E-3 1.83E-3 1.83E-3 1.83E-3 1.83E-3 1.83E-3 0.0 0.0 0.0 -3c integr 1 1 1 1.37E-2 1.37E-2 1.37E-2 1.37E-2 1.37E-2 1.37E-2 1.37E-2 0.0 0.0 0.0 -First 2/3 3 3 3 3.30E-5 3.30E-5 3.30E-5 3.30E-5 3.30E-5 3.30E-5 1.10E-5 0.0 0.0 0.0 -Final 1/3 1 1 1 1.74E-3 1.74E-3 1.74E-3 1.74E-3 1.74E-3 1.74E-3 1.74E-3 0.0 0.0 0.0 -Write 3c 1 1 1 9.81E-5 9.81E-5 9.81E-5 9.82E-5 9.82E-5 9.82E-5 9.82E-5 0.0 0.0 0.0 -Read 3c i 1 1 1 4.77E-5 4.77E-5 4.77E-5 4.85E-5 4.85E-5 4.85E-5 4.85E-5 0.0 0.0 0.0 -Fitting b 1 1 1 5.88E-3 5.88E-3 5.88E-3 5.88E-3 5.88E-3 5.88E-3 5.88E-3 0.0 0.0 0.0 -Schwarz i 1 1 1 3.02E-3 3.02E-3 3.02E-3 3.02E-3 3.02E-3 3.02E-3 3.02E-3 0.0 0.0 0.0 -Form 4ci 1 1 1 8.17E-4 8.17E-4 8.17E-4 8.17E-4 8.17E-4 8.17E-4 8.17E-4 0.0 0.0 0.0 -Form A & 1 1 1 2.56E-4 2.56E-4 2.56E-4 2.55E-4 2.55E-4 2.55E-4 2.55E-4 0.0 0.0 0.0 -Denominat 1 1 1 3.86E-6 3.86E-6 3.86E-6 3.88E-6 3.88E-6 3.88E-6 3.88E-6 0.0 0.0 0.0 -Pair Ener 1 1 1 6.41E-6 6.41E-6 6.41E-6 6.41E-6 6.41E-6 6.41E-6 6.41E-6 0.0 0.0 0.0 +Overall 1 1 1 2.28E-2 2.61E-2 2.91E-2 2.91E-2 2.91E-2 2.91E-2 2.91E-2 0.0 0.0 0.0 +3c integr 1 1 1 3.27E-3 3.72E-3 4.27E-3 4.27E-3 4.27E-3 4.27E-3 4.27E-3 0.0 0.0 0.0 +Energy 1 1 1 1.17E-3 1.35E-3 1.55E-3 1.55E-3 1.55E-3 1.55E-3 1.55E-3 0.0 0.0 0.0 +3c integr 1 1 1 2.66E-3 2.78E-3 2.94E-3 2.94E-3 3.14E-3 3.38E-3 3.38E-3 0.0 0.0 0.0 +First 2/3 3 3 3 2.20E-5 2.50E-5 2.70E-5 2.50E-5 2.62E-5 2.79E-5 9.30E-6 0.0 0.0 0.0 +Final 1/3 1 1 1 1.23E-4 2.43E-4 3.07E-4 3.10E-4 3.10E-4 3.11E-4 3.11E-4 0.0 0.0 0.0 +Write 3c 1 1 1 2.70E-5 2.77E-5 2.90E-5 2.72E-5 2.85E-5 3.00E-5 3.00E-5 0.0 0.0 0.0 +Read 3c i 1 1 1 1.30E-5 1.43E-5 1.60E-5 1.31E-5 1.45E-5 1.62E-5 1.62E-5 0.0 0.0 0.0 +Fitting b 1 1 1 2.66E-3 2.66E-3 2.67E-3 2.67E-3 2.67E-3 2.67E-3 2.67E-3 0.0 0.0 0.0 +Schwarz i 1 1 1 2.59E-3 2.71E-3 2.77E-3 2.77E-3 2.86E-3 3.04E-3 3.04E-3 0.0 0.0 0.0 +Form 4ci 1 1 1 1.27E-4 1.48E-4 1.63E-4 1.62E-4 1.63E-4 1.64E-4 1.64E-4 0.0 0.0 0.0 +Form A & 1 1 1 1.45E-4 2.92E-4 3.71E-4 3.71E-4 3.71E-4 3.72E-4 3.72E-4 0.0 0.0 0.0 +Denominat 1 1 1 2.00E-6 3.33E-6 5.00E-6 3.10E-6 3.42E-6 4.05E-6 4.05E-6 0.0 0.0 0.0 +Pair Ener 1 1 1 2.00E-5 2.00E-5 2.00E-5 1.91E-5 1.97E-5 2.00E-5 2.00E-5 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.87D-06s + with a timing overhead of 8.67D-06s Task times cpu: 0.0s wall: 0.0s @@ -1422,23 +1446,33 @@ Pair Ener 1 1 1 6.41E-6 6.41E-6 6.41E-6 6.41E-6 6.41E-6 6.41E-6 6 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 29 - nvloc new 29 - 1 passes of 1: 736083 3285 33485. + local disk= 0.00D+00 + mp2_memr nvloc 10 + nvloc new 10 + 1 passes of 1: 3145728 2061 17398. + 1 passes of 1: M 57342589 G 65535400 F 54196861. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.0s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.4s vrange nnbf 465 -Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 358.9 Mb/s - Done moints_semi at 1.1s - Done maket at 1.1s - Done multipass loop at 1.1s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for mointskh 10 +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 1093.3 Mb/s + Done moints_semi at 1.4s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for kh 10 + Done maket at 1.4s + Done multipass loop at 1.4s ------------------------------------------- @@ -1465,17 +1499,17 @@ Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 358.9 Mb/s Performance information ----------------------- - Timer overhead = 1.25D-07 seconds/call + Timer overhead = 7.25D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.79E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 6.79E-2 0.0 0.0 0.0 -mp2: make 1 1 1 7.19E-3 7.19E-3 7.19E-3 7.19E-3 7.19E-3 7.19E-3 7.19E-3 0.0 0.0 0.0 -mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +mp2: moin 1 1 1 1.97E-2 2.75E-2 3.20E-2 3.19E-2 3.20E-2 3.20E-2 3.20E-2 0.0 0.0 0.0 +mp2: make 1 1 1 9.50E-4 1.25E-3 1.45E-3 1.39E-3 1.43E-3 1.46E-3 1.46E-3 0.0 0.0 0.0 +mp2: tota 1 1 1 5.76E-2 6.91E-2 7.65E-2 7.66E-2 7.66E-2 7.66E-2 7.66E-2 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 3.76D-07s + with a timing overhead of 2.18D-06s Task times cpu: 0.1s wall: 0.1s @@ -1532,7 +1566,17 @@ mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0 Same spin scaling factor: 0.00000 Opposite spin scaling factor: 1.00000 - Pass: 1 Index range: 1 - 1 Time: 0.05 + 0 shell 1 out of 10 in 1.48 secs + 0 shell 2 out of 10 in 1.48 secs + 0 shell 3 out of 10 in 1.49 secs + 0 shell 4 out of 10 in 1.49 secs + 0 shell 5 out of 10 in 1.49 secs + 0 shell 6 out of 10 in 1.49 secs + 0 shell 7 out of 10 in 1.49 secs + 0 shell 8 out of 10 in 1.50 secs + 0 shell 9 out of 10 in 1.50 secs + 0 shell 10 out of 10 in 1.50 secs + Pass: 1 Index range: 1 - 1 Time: 0.00 ----------------------------------------------- @@ -1542,9 +1586,9 @@ mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0 ----------------------------------------------- - Total MP2 time: 0.06 + Total MP2 time: 0.02 - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.0s wall: 0.1s NWChem Input Module @@ -1610,12 +1654,12 @@ mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0 Type of storage for MO integrals 'EAF library' Transformation block size 1, requiring 1 integral passes. - XForm_3cInts: Completed 1: 1 pass. @Sat Dec 3 13:47:16 2016 + XForm_3cInts: Completed 1: 1 pass. @Fri Sep 27 01:48:16 2019 Energy evaluation using block sizes 1 1 - RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Fri Sep 27 01:48:16 2019 + RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Fri Sep 27 01:48:16 2019 + RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Fri Sep 27 01:48:16 2019 + RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Fri Sep 27 01:48:16 2019 ----------------------------------------------- @@ -1624,43 +1668,35 @@ mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0 Total SCS-MP2 energy -2.896988101042 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -2.861514227228 - Correlation energy -0.035473873814 - Total MP2 energy -2.896988101042 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.18D-07 seconds/call + Timer overhead = 8.90D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 4.80E-2 4.80E-2 4.80E-2 4.80E-2 4.80E-2 4.80E-2 4.80E-2 0.0 0.0 0.0 -3c integr 1 1 1 1.84E-2 1.84E-2 1.84E-2 1.84E-2 1.84E-2 1.84E-2 1.84E-2 0.0 0.0 0.0 -Energy 1 1 1 1.61E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-3 0.0 0.0 0.0 -3c integr 1 1 1 1.70E-2 1.70E-2 1.70E-2 1.70E-2 1.70E-2 1.70E-2 1.70E-2 0.0 0.0 0.0 -First 2/3 3 3 3 3.47E-5 3.47E-5 3.47E-5 3.47E-5 3.47E-5 3.47E-5 1.16E-5 0.0 0.0 0.0 -Final 1/3 1 1 1 9.44E-4 9.44E-4 9.44E-4 9.44E-4 9.44E-4 9.44E-4 9.44E-4 0.0 0.0 0.0 -Write 3c 1 1 1 5.37E-5 5.37E-5 5.37E-5 5.37E-5 5.37E-5 5.37E-5 5.37E-5 0.0 0.0 0.0 -Read 3c i 1 1 1 3.11E-5 3.11E-5 3.11E-5 3.10E-5 3.10E-5 3.10E-5 3.10E-5 0.0 0.0 0.0 -Fitting b 1 1 1 5.61E-3 5.61E-3 5.61E-3 5.61E-3 5.61E-3 5.61E-3 5.61E-3 0.0 0.0 0.0 -Schwarz i 1 1 1 3.84E-3 3.84E-3 3.84E-3 3.84E-3 3.84E-3 3.84E-3 3.84E-3 0.0 0.0 0.0 -Form 4ci 1 1 1 5.51E-4 5.51E-4 5.51E-4 5.51E-4 5.51E-4 5.51E-4 5.51E-4 0.0 0.0 0.0 -Form A & 1 1 1 3.14E-4 3.14E-4 3.14E-4 3.13E-4 3.13E-4 3.13E-4 3.13E-4 0.0 0.0 0.0 -Denominat 1 1 1 1.54E-5 1.54E-5 1.54E-5 1.54E-5 1.54E-5 1.54E-5 1.54E-5 0.0 0.0 0.0 -Pair Ener 1 1 1 3.93E-5 3.93E-5 3.93E-5 3.95E-5 3.95E-5 3.95E-5 3.95E-5 0.0 0.0 0.0 +Overall 1 1 1 2.83E-2 8.88E-2 0.12 0.13 0.13 0.13 0.13 0.0 0.0 0.0 +3c integr 1 1 1 3.96E-3 7.56E-3 1.29E-2 1.31E-2 1.31E-2 1.31E-2 1.31E-2 0.0 0.0 0.0 +Energy 1 1 1 1.51E-3 3.62E-3 5.37E-3 5.52E-3 5.52E-3 5.52E-3 5.52E-3 0.0 0.0 0.0 +3c integr 1 1 1 2.67E-3 3.09E-3 3.45E-3 3.16E-3 6.04E-3 1.10E-2 1.10E-2 0.0 0.0 0.0 +First 2/3 3 3 3 2.50E-5 3.00E-5 3.90E-5 2.50E-5 1.74E-4 4.69E-4 1.56E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 1.89E-4 3.73E-4 4.69E-4 6.90E-4 6.91E-4 6.93E-4 6.93E-4 0.0 0.0 0.0 +Write 3c 1 1 1 2.30E-5 2.50E-5 2.60E-5 2.50E-5 2.57E-5 2.60E-5 2.60E-5 0.0 0.0 0.0 +Read 3c i 1 1 1 1.50E-5 1.80E-5 2.20E-5 1.50E-5 1.78E-5 2.22E-5 2.22E-5 0.0 0.0 0.0 +Fitting b 1 1 1 3.41E-3 1.19E-2 1.65E-2 1.68E-2 1.68E-2 1.68E-2 1.68E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 1.17E-3 2.45E-3 3.59E-3 3.63E-3 3.69E-3 3.81E-3 3.81E-3 0.0 0.0 0.0 +Form 4ci 1 1 1 1.82E-4 5.69E-4 9.48E-4 6.46E-4 8.48E-4 9.50E-4 9.50E-4 0.0 0.0 0.0 +Form A & 1 1 1 2.14E-4 4.17E-4 6.56E-4 6.56E-4 7.14E-4 8.28E-4 8.28E-4 0.0 0.0 0.0 +Denominat 1 1 1 3.00E-6 3.33E-6 4.00E-6 2.86E-6 3.02E-6 3.10E-6 3.10E-6 0.0 0.0 0.0 +Pair Ener 1 1 1 2.50E-5 2.57E-5 2.60E-5 2.48E-5 2.59E-5 2.69E-5 2.69E-5 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.89D-06s + with a timing overhead of 1.42D-05s - Task times cpu: 0.0s wall: 0.0s + Task times cpu: 0.0s wall: 0.2s NWChem Input Module @@ -1714,23 +1750,33 @@ Pair Ener 1 1 1 3.93E-5 3.93E-5 3.93E-5 3.95E-5 3.95E-5 3.95E-5 3 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 29 - nvloc new 29 - 1 passes of 1: 736083 3285 33485. + local disk= 0.00D+00 + mp2_memr nvloc 10 + nvloc new 10 + 1 passes of 1: 3145728 2061 17398. + 1 passes of 1: M 57342589 G 65535400 F 54196861. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.2s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.8s vrange nnbf 465 -Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 431.0 Mb/s - Done moints_semi at 1.3s - Done maket at 1.3s - Done multipass loop at 1.3s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for mointskh 10 +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 507.7 Mb/s + Done moints_semi at 1.9s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for kh 10 + Done maket at 1.9s + Done multipass loop at 1.9s ------------------------------------------- @@ -1757,20 +1803,20 @@ Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 431.0 Mb/s Performance information ----------------------- - Timer overhead = 9.60D-08 seconds/call + Timer overhead = 5.66D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.94E-2 6.94E-2 6.94E-2 6.94E-2 6.94E-2 6.94E-2 6.94E-2 0.0 0.0 0.0 -mp2: make 1 1 1 6.64E-3 6.64E-3 6.64E-3 6.64E-3 6.64E-3 6.64E-3 6.64E-3 0.0 0.0 0.0 -mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +mp2: moin 1 1 1 1.95E-2 4.59E-2 6.48E-2 7.06E-2 7.09E-2 7.10E-2 7.10E-2 0.0 0.0 0.0 +mp2: make 1 1 1 8.04E-4 1.87E-3 3.48E-3 4.05E-3 4.32E-3 4.45E-3 4.45E-3 0.0 0.0 0.0 +mp2: tota 1 1 1 6.24E-2 0.15 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 2.88D-07s + with a timing overhead of 1.70D-06s - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.1s wall: 0.2s NWChem Input Module @@ -1824,7 +1870,17 @@ mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0 Same spin scaling factor: 1.00000 Opposite spin scaling factor: 0.00000 - Pass: 1 Index range: 1 - 1 Time: 0.04 + 0 shell 1 out of 10 in 1.99 secs + 0 shell 2 out of 10 in 1.99 secs + 0 shell 3 out of 10 in 2.00 secs + 0 shell 4 out of 10 in 2.00 secs + 0 shell 5 out of 10 in 2.00 secs + 0 shell 6 out of 10 in 2.00 secs + 0 shell 7 out of 10 in 2.00 secs + 0 shell 8 out of 10 in 2.01 secs + 0 shell 9 out of 10 in 2.01 secs + 0 shell 10 out of 10 in 2.01 secs + Pass: 1 Index range: 1 - 1 Time: 0.01 ----------------------------------------------- @@ -1834,9 +1890,9 @@ mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0 ----------------------------------------------- - Total MP2 time: 0.06 + Total MP2 time: 0.02 - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.0s wall: 0.1s NWChem Input Module @@ -1902,57 +1958,49 @@ mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0 Type of storage for MO integrals 'EAF library' Transformation block size 1, requiring 1 integral passes. - XForm_3cInts: Completed 1: 1 pass. @Sat Dec 3 13:47:16 2016 + XForm_3cInts: Completed 1: 1 pass. @Fri Sep 27 01:48:16 2019 Energy evaluation using block sizes 1 1 - RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 - RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Sat Dec 3 13:47:16 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Fri Sep 27 01:48:16 2019 + RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Fri Sep 27 01:48:16 2019 + RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Fri Sep 27 01:48:16 2019 + RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Fri Sep 27 01:48:16 2019 ----------------------------------------------- SCF energy -2.861514227228 - SCS Correlation energy -0.000000000000 + SCS Correlation energy 0.000000000000 Total SCS-MP2 energy -2.861514227228 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -2.861514227228 - Correlation energy -0.000000000000 - Total MP2 energy -2.861514227228 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.01D-07 seconds/call + Timer overhead = 3.35D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 4.44E-2 4.44E-2 4.44E-2 4.44E-2 4.44E-2 4.44E-2 4.44E-2 0.0 0.0 0.0 -3c integr 1 1 1 1.55E-2 1.55E-2 1.55E-2 1.55E-2 1.55E-2 1.55E-2 1.55E-2 0.0 0.0 0.0 -Energy 1 1 1 1.77E-3 1.77E-3 1.77E-3 1.77E-3 1.77E-3 1.77E-3 1.77E-3 0.0 0.0 0.0 -3c integr 1 1 1 1.42E-2 1.42E-2 1.42E-2 1.42E-2 1.42E-2 1.42E-2 1.42E-2 0.0 0.0 0.0 -First 2/3 3 3 3 4.31E-5 4.31E-5 4.31E-5 4.31E-5 4.31E-5 4.31E-5 1.44E-5 0.0 0.0 0.0 -Final 1/3 1 1 1 1.01E-3 1.01E-3 1.01E-3 1.01E-3 1.01E-3 1.01E-3 1.01E-3 0.0 0.0 0.0 -Write 3c 1 1 1 6.02E-5 6.02E-5 6.02E-5 6.02E-5 6.02E-5 6.02E-5 6.02E-5 0.0 0.0 0.0 -Read 3c i 1 1 1 4.01E-5 4.01E-5 4.01E-5 4.00E-5 4.00E-5 4.00E-5 4.00E-5 0.0 0.0 0.0 -Fitting b 1 1 1 5.86E-3 5.86E-3 5.86E-3 5.86E-3 5.86E-3 5.86E-3 5.86E-3 0.0 0.0 0.0 -Schwarz i 1 1 1 3.73E-3 3.73E-3 3.73E-3 3.73E-3 3.73E-3 3.73E-3 3.73E-3 0.0 0.0 0.0 -Form 4ci 1 1 1 7.36E-4 7.36E-4 7.36E-4 7.36E-4 7.36E-4 7.36E-4 7.36E-4 0.0 0.0 0.0 -Form A & 1 1 1 3.10E-4 3.10E-4 3.10E-4 3.10E-4 3.10E-4 3.10E-4 3.10E-4 0.0 0.0 0.0 -Denominat 1 1 1 1.31E-5 1.31E-5 1.31E-5 1.31E-5 1.31E-5 1.31E-5 1.31E-5 0.0 0.0 0.0 -Pair Ener 1 1 1 2.09E-5 2.09E-5 2.09E-5 2.09E-5 2.09E-5 2.09E-5 2.09E-5 0.0 0.0 0.0 +Overall 1 1 1 3.87E-2 6.18E-2 9.28E-2 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +3c integr 1 1 1 4.67E-3 6.23E-3 8.15E-3 1.20E-2 1.20E-2 1.20E-2 1.20E-2 0.0 0.0 0.0 +Energy 1 1 1 4.28E-3 8.89E-3 1.14E-2 1.14E-2 1.14E-2 1.14E-2 1.14E-2 0.0 0.0 0.0 +3c integr 1 1 1 2.51E-3 2.82E-3 3.09E-3 2.71E-3 2.96E-3 3.31E-3 3.31E-3 0.0 0.0 0.0 +First 2/3 3 3 3 2.50E-5 2.63E-5 2.80E-5 2.67E-5 2.96E-5 3.50E-5 1.17E-5 0.0 0.0 0.0 +Final 1/3 1 1 1 9.10E-5 2.86E-4 3.83E-4 3.81E-4 3.82E-4 3.83E-4 3.83E-4 0.0 0.0 0.0 +Write 3c 1 1 1 2.60E-5 2.70E-5 2.90E-5 2.60E-5 2.71E-5 2.91E-5 2.91E-5 0.0 0.0 0.0 +Read 3c i 1 1 1 1.70E-5 1.83E-5 2.00E-5 1.69E-5 1.77E-5 1.81E-5 1.81E-5 0.0 0.0 0.0 +Fitting b 1 1 1 7.32E-4 1.22E-2 2.31E-2 2.82E-2 2.82E-2 2.82E-2 2.82E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 6.94E-4 2.20E-3 3.35E-3 5.73E-3 5.74E-3 5.75E-3 5.75E-3 0.0 0.0 0.0 +Form 4ci 1 1 1 5.60E-5 1.55E-4 2.05E-4 2.05E-4 2.05E-4 2.05E-4 2.05E-4 0.0 0.0 0.0 +Form A & 1 1 1 1.18E-4 3.32E-4 4.40E-4 4.38E-4 4.40E-4 4.41E-4 4.41E-4 0.0 0.0 0.0 +Denominat 1 1 1 3.00E-6 3.00E-6 3.00E-6 2.86E-6 3.02E-6 3.10E-6 3.10E-6 0.0 0.0 0.0 +Pair Ener 1 1 1 1.00E-5 1.00E-5 1.00E-5 1.00E-5 1.00E-5 1.00E-5 1.00E-5 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.62D-06s + with a timing overhead of 5.37D-06s - Task times cpu: 0.0s wall: 0.0s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -2006,23 +2054,33 @@ Pair Ener 1 1 1 2.09E-5 2.09E-5 2.09E-5 2.09E-5 2.09E-5 2.09E-5 2 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 29 - nvloc new 29 - 1 passes of 1: 736083 3285 33485. + local disk= 0.00D+00 + mp2_memr nvloc 10 + nvloc new 10 + 1 passes of 1: 3145728 2061 17398. + 1 passes of 1: M 57342589 G 65535400 F 54196861. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.5s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.3s vrange nnbf 465 -Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 309.0 Mb/s - Done moints_semi at 1.5s - Done maket at 1.5s - Done multipass loop at 1.5s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for mointskh 10 +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 1186.4 Mb/s + Done moints_semi at 2.3s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 8699. + mp2_eaf for kh 10 + Done maket at 2.4s + Done multipass loop at 2.4s ------------------------------------------- @@ -2041,7 +2099,7 @@ Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 309.0 Mb/s Same spin scaling factor 1000.000000000000 Opposite spin pairs -0.035478004329 Opposite spin scaling fact. 1000.000000000000 - SCS-MP2 correlation energy -35.478004329218 + SCS-MP2 correlation energy -35.478004329217 Total SCS-MP2 energy -38.339518556445 --------------------------------------------------- @@ -2049,20 +2107,20 @@ Node 0 wrote 0.1 Mb in 0.0 s Agg I/O rate: 309.0 Mb/s Performance information ----------------------- - Timer overhead = 9.96D-08 seconds/call + Timer overhead = 2.60D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.75E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 6.75E-2 0.0 0.0 0.0 -mp2: make 1 1 1 5.60E-3 5.60E-3 5.60E-3 5.60E-3 5.60E-3 5.60E-3 5.60E-3 0.0 0.0 0.0 -mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +mp2: moin 1 1 1 2.15E-2 3.28E-2 3.87E-2 7.21E-2 7.21E-2 7.22E-2 7.22E-2 0.0 0.0 0.0 +mp2: make 1 1 1 3.28E-3 5.11E-3 6.77E-3 1.57E-2 1.58E-2 1.58E-2 1.58E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 7.28E-2 0.10 0.11 0.19 0.19 0.19 0.19 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 2.99D-07s + with a timing overhead of 7.81D-07s - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.1s wall: 0.2s NWChem Input Module @@ -2116,19 +2174,29 @@ mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0 Same spin scaling factor: 1000.00000 Opposite spin scaling factor: 1000.00000 - Pass: 1 Index range: 1 - 1 Time: 0.04 + 0 shell 1 out of 10 in 2.44 secs + 0 shell 2 out of 10 in 2.44 secs + 0 shell 3 out of 10 in 2.44 secs + 0 shell 4 out of 10 in 2.44 secs + 0 shell 5 out of 10 in 2.44 secs + 0 shell 6 out of 10 in 2.45 secs + 0 shell 7 out of 10 in 2.45 secs + 0 shell 8 out of 10 in 2.45 secs + 0 shell 9 out of 10 in 2.45 secs + 0 shell 10 out of 10 in 2.45 secs + Pass: 1 Index range: 1 - 1 Time: 0.01 ----------------------------------------------- SCF energy -2.861514227228 - SCS Correlation energy -35.478004329218 + SCS Correlation energy -35.478004329217 Total SCS-MP2 energy -38.339518556445 ----------------------------------------------- - Total MP2 time: 0.06 + Total MP2 time: 0.03 - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.0s wall: 0.1s NWChem Input Module @@ -2194,57 +2262,49 @@ mp2: tota 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0 Type of storage for MO integrals 'EAF library' Transformation block size 1, requiring 1 integral passes. - XForm_3cInts: Completed 1: 1 pass. @Sat Dec 3 13:47:17 2016 + XForm_3cInts: Completed 1: 1 pass. @Fri Sep 27 01:48:17 2019 Energy evaluation using block sizes 1 1 - RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Sat Dec 3 13:47:17 2016 - RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Sat Dec 3 13:47:17 2016 - RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Sat Dec 3 13:47:17 2016 - RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Sat Dec 3 13:47:17 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 1, 1: 1) @Fri Sep 27 01:48:17 2019 + RIMP2_V_E2: Copy to B done ( 1: 1, 1: 1) @Fri Sep 27 01:48:17 2019 + RIMP2_V_E2: Denominators done ( 1: 1, 1: 1) @Fri Sep 27 01:48:17 2019 + RIMP2_V_E2: Completed block ( 1: 1, 1: 1) @Fri Sep 27 01:48:17 2019 ----------------------------------------------- SCF energy -2.861514227228 - SCS Correlation energy -35.473873813756 + SCS Correlation energy -35.473873813755 Total SCS-MP2 energy -38.335388040983 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -2.861514227228 - Correlation energy -35.473873813756 - Total MP2 energy -38.335388040983 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 2.22D-07 seconds/call + Timer overhead = 6.88D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 4.32E-2 4.32E-2 4.32E-2 4.32E-2 4.32E-2 4.32E-2 4.32E-2 0.0 0.0 0.0 -3c integr 1 1 1 1.33E-2 1.33E-2 1.33E-2 1.33E-2 1.33E-2 1.33E-2 1.33E-2 0.0 0.0 0.0 -Energy 1 1 1 2.76E-3 2.76E-3 2.76E-3 2.76E-3 2.76E-3 2.76E-3 2.76E-3 0.0 0.0 0.0 -3c integr 1 1 1 1.14E-2 1.14E-2 1.14E-2 1.14E-2 1.14E-2 1.14E-2 1.14E-2 0.0 0.0 0.0 -First 2/3 3 3 3 5.41E-5 5.41E-5 5.41E-5 5.45E-5 5.45E-5 5.45E-5 1.82E-5 0.0 0.0 0.0 -Final 1/3 1 1 1 1.59E-3 1.59E-3 1.59E-3 1.59E-3 1.59E-3 1.59E-3 1.59E-3 0.0 0.0 0.0 -Write 3c 1 1 1 5.69E-5 5.69E-5 5.69E-5 5.70E-5 5.70E-5 5.70E-5 5.70E-5 0.0 0.0 0.0 -Read 3c i 1 1 1 3.61E-5 3.61E-5 3.61E-5 3.60E-5 3.60E-5 3.60E-5 3.60E-5 0.0 0.0 0.0 -Fitting b 1 1 1 5.71E-3 5.71E-3 5.71E-3 5.71E-3 5.71E-3 5.71E-3 5.71E-3 0.0 0.0 0.0 -Schwarz i 1 1 1 3.76E-3 3.76E-3 3.76E-3 3.76E-3 3.76E-3 3.76E-3 3.76E-3 0.0 0.0 0.0 -Form 4ci 1 1 1 1.20E-3 1.20E-3 1.20E-3 1.20E-3 1.20E-3 1.20E-3 1.20E-3 0.0 0.0 0.0 -Form A & 1 1 1 6.29E-4 6.29E-4 6.29E-4 6.29E-4 6.29E-4 6.29E-4 6.29E-4 0.0 0.0 0.0 -Denominat 1 1 1 1.90E-5 1.90E-5 1.90E-5 1.90E-5 1.90E-5 1.90E-5 1.90E-5 0.0 0.0 0.0 -Pair Ener 1 1 1 5.07E-5 5.07E-5 5.07E-5 4.96E-5 4.96E-5 4.96E-5 4.96E-5 0.0 0.0 0.0 +Overall 1 1 1 4.90E-2 5.17E-2 5.49E-2 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +3c integr 1 1 1 3.17E-3 3.46E-3 3.70E-3 8.37E-3 8.37E-3 8.37E-3 8.37E-3 0.0 0.0 0.0 +Energy 1 1 1 1.57E-3 2.88E-3 3.63E-3 3.70E-3 3.70E-3 3.70E-3 3.70E-3 0.0 0.0 0.0 +3c integr 1 1 1 2.51E-3 2.61E-3 2.75E-3 2.71E-3 2.86E-3 3.06E-3 3.06E-3 0.0 0.0 0.0 +First 2/3 3 3 3 2.00E-5 2.30E-5 2.50E-5 2.31E-5 2.57E-5 2.79E-5 9.30E-6 0.0 0.0 0.0 +Final 1/3 1 1 1 1.66E-4 1.68E-4 1.70E-4 1.83E-4 1.83E-4 1.84E-4 1.84E-4 0.0 0.0 0.0 +Write 3c 1 1 1 2.70E-5 2.73E-5 2.80E-5 2.88E-5 2.96E-5 3.00E-5 3.00E-5 0.0 0.0 0.0 +Read 3c i 1 1 1 1.30E-5 1.37E-5 1.50E-5 1.38E-5 1.52E-5 1.69E-5 1.69E-5 0.0 0.0 0.0 +Fitting b 1 1 1 1.49E-2 1.61E-2 1.73E-2 3.80E-2 3.80E-2 3.80E-2 3.80E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 3.61E-3 6.17E-3 7.46E-3 1.20E-2 1.20E-2 1.20E-2 1.20E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 1.23E-4 1.25E-4 1.27E-4 1.37E-4 1.37E-4 1.37E-4 1.37E-4 0.0 0.0 0.0 +Form A & 1 1 1 1.17E-4 1.19E-4 1.21E-4 1.30E-4 1.31E-4 1.31E-4 1.31E-4 0.0 0.0 0.0 +Denominat 1 1 1 2.00E-6 3.00E-6 4.00E-6 2.86E-6 3.26E-6 4.05E-6 4.05E-6 0.0 0.0 0.0 +Pair Ener 1 1 1 1.60E-5 2.20E-5 2.60E-5 1.69E-5 7.09E-4 2.08E-3 2.08E-3 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 3.55D-06s + with a timing overhead of 1.10D-05s - Task times cpu: 0.0s wall: 0.0s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -2261,11 +2321,11 @@ Pair Ener 1 1 1 5.07E-5 5.07E-5 5.07E-5 4.96E-5 4.96E-5 4.96E-5 4 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 276 276 1.13e+04 2407 7109 6 0 894 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 1.76e+06 3.21e+06 7.96e+05 6.73e+03 0.00e+00 7.15e+03 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 432008 bytes +calls: 276 276 4072 1323 2379 6 0 292 +number of processes/call -7.73e+14 -2.33e+15 5.54e+12 0.00e+00 0.00e+00 +bytes total: 1.31e+06 1.29e+06 3.06e+05 8.00e+02 0.00e+00 2.34e+03 +bytes remote: 4.63e+05 4.59e+05 9.78e+04 -1.52e+03 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 146408 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -2277,9 +2337,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 23 22 current total bytes 0 0 - maximum total bytes 2631144 22509736 - maximum total K-bytes 2632 22510 - maximum total M-bytes 3 23 + maximum total bytes 10495448 22509752 + maximum total K-bytes 10496 22510 + maximum total M-bytes 11 23 CITATION @@ -2300,20 +2360,20 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - 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. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 1.7s wall: 1.7s + Total times cpu: 1.1s wall: 2.6s diff --git a/QA/tests/Ne_scs-mp2_cc-vqz/Ne_scs-mp2_cc-vqz.out b/QA/tests/Ne_scs-mp2_cc-vqz/Ne_scs-mp2_cc-vqz.out index 69fe815dd2..01bda39d2d 100644 --- a/QA/tests/Ne_scs-mp2_cc-vqz/Ne_scs-mp2_cc-vqz.out +++ b/QA/tests/Ne_scs-mp2_cc-vqz/Ne_scs-mp2_cc-vqz.out @@ -1,5 +1,4 @@ - argument 1 = Ne_scs-mp2_cc-vqz.nw - NWChem w/ OpenMP: maximum threads = 4 + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/Ne_scs-mp2_cc-vqz/Ne_scs-mp2_cc-vqz.nw @@ -145,7 +144,7 @@ task rimp2 energy - Northwest Computational Chemistry Package (NWChem) 6.6 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -153,7 +152,7 @@ task rimp2 energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2015 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -178,20 +177,21 @@ task rimp2 energy Job information --------------- - hostname = lqin11-mobl1.ccr.corp.intel.com - program = /Users/jrhammon/Work/NWCHEM/svn/bin/MACX64/nwchem - date = Sat Dec 3 13:46:52 2016 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Fri Sep 27 01:48:04 2019 - compiled = Sat_Dec_03_12:48:37_2016 - source = /Users/jrhammon/Work/NWCHEM/svn + compiled = Thu_Sep_26_22:43:35_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem nwchem branch = Development - nwchem revision = 28775 - ga revision = 10723 - input = Ne_scs-mp2_cc-vqz.nw + nwchem revision = cd4eb9a3 + ga revision = 5.7.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/Ne_scs-mp2_cc-vqz/Ne_scs-mp2_cc-vqz.nw prefix = Ne_scs-mp2_cc-vqz. data base = ./Ne_scs-mp2_cc-vqz.db status = startup - nproc = 1 + nproc = 3 time left = -1s @@ -199,10 +199,10 @@ task rimp2 energy Memory information ------------------ - heap = 32767996 doubles = 250.0 Mbytes - stack = 32768001 doubles = 250.0 Mbytes + heap = 32767998 doubles = 250.0 Mbytes + stack = 32767995 doubles = 250.0 Mbytes global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) - total = 131071997 doubles = 1000.0 Mbytes + total = 131071993 doubles = 1000.0 Mbytes verify = yes hardfail = no @@ -460,19 +460,10 @@ task rimp2 energy ---------------------------------------------- - Integral file = ./Ne_scs-mp2_cc-vqz.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 39 Max. records in file = 16269 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 7.260D+03 #integrals = 1.371D+05 #direct = 0.0% #cached =100.0% - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -128.5434696591 1.17D-06 8.73D-07 0.8 - 2 -128.5434696591 9.87D-09 4.77D-09 0.8 + 1 -128.5434696591 1.17D-06 8.73D-07 0.3 + 2 -128.5434696591 9.86D-09 4.77D-09 0.5 Final RHF results @@ -480,10 +471,10 @@ task rimp2 energy Total SCF energy = -128.543469659094 One-electron energy = -182.591517776936 - Two-electron energy = 54.048048117842 + Two-electron energy = 54.048048117841 Nuclear repulsion energy = 0.000000000000 - Time for solution = 0.4s + Time for solution = 0.2s Final eigenvalues @@ -510,108 +501,110 @@ task rimp2 energy ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.929338D+00 - MO Center= 1.5D-15, -6.3D-16, 8.0D-16, r^2= 2.7D-01 + MO Center= -9.8D-17, -2.6D-16, 5.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.585787 1 Ne s 2 0.364968 1 Ne s 3 0.298187 1 Ne s 5 0.272466 1 Ne s Vector 3 Occ=2.000000D+00 E=-8.489590D-01 - MO Center= 4.5D-17, -3.4D-18, -4.9D-16, r^2= 3.4D-01 + MO Center= 2.5D-17, -1.2D-16, -7.5D-18, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.437915 1 Ne pz 11 0.364346 1 Ne pz - 17 0.241531 1 Ne pz 8 0.208472 1 Ne pz + 14 0.392011 1 Ne pz 11 0.326154 1 Ne pz + 17 0.216213 1 Ne pz 12 -0.191519 1 Ne px + 8 0.186620 1 Ne pz 9 -0.159344 1 Ne px Vector 4 Occ=2.000000D+00 E=-8.489590D-01 - MO Center= -1.4D-15, 6.4D-16, -9.8D-17, r^2= 3.4D-01 + MO Center= 1.4D-16, 4.9D-16, -2.0D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.398533 1 Ne px 9 0.331580 1 Ne px - 15 0.219810 1 Ne px 6 0.189724 1 Ne px - 13 -0.182012 1 Ne py 10 -0.151434 1 Ne py + 12 0.343000 1 Ne px 9 0.285377 1 Ne px + 13 -0.231861 1 Ne py 10 -0.192909 1 Ne py + 15 0.189181 1 Ne px 6 0.163287 1 Ne px Vector 5 Occ=2.000000D+00 E=-8.489590D-01 - MO Center= -1.6D-16, 2.7D-16, 1.1D-16, r^2= 3.4D-01 + MO Center= 7.6D-17, 5.5D-16, -9.9D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.398481 1 Ne py 10 0.331537 1 Ne py - 16 0.219781 1 Ne py 7 0.189700 1 Ne py - 12 0.181747 1 Ne px 9 0.151214 1 Ne px + 13 0.369584 1 Ne py 10 0.307495 1 Ne py + 16 0.203844 1 Ne py 12 0.194107 1 Ne px + 7 0.175943 1 Ne py 9 0.161498 1 Ne px Vector 6 Occ=0.000000D+00 E= 8.089041D-01 - MO Center= 2.3D-15, -6.5D-16, -1.6D-15, r^2= 1.6D+00 + MO Center= 2.2D-16, 4.4D-16, -2.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.871366 1 Ne px 17 -0.779889 1 Ne pz - 12 -0.490007 1 Ne px 16 0.489931 1 Ne py - 14 0.438566 1 Ne pz 13 -0.275510 1 Ne py + 16 0.961129 1 Ne py 15 0.705920 1 Ne px + 13 -0.540485 1 Ne py 17 -0.430636 1 Ne pz + 12 -0.396969 1 Ne px 14 0.242165 1 Ne pz Vector 7 Occ=0.000000D+00 E= 8.089041D-01 - MO Center= -6.4D-16, -2.4D-16, 8.2D-18, r^2= 1.6D+00 + MO Center= 5.1D-16, -1.1D-16, 6.6D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.915154 1 Ne px 17 0.657225 1 Ne pz - 16 -0.581452 1 Ne py 12 -0.514631 1 Ne px - 14 -0.369586 1 Ne pz 13 0.326976 1 Ne py + 17 1.081050 1 Ne pz 15 0.662468 1 Ne px + 14 -0.607921 1 Ne pz 12 -0.372535 1 Ne px Vector 8 Occ=0.000000D+00 E= 8.089041D-01 - MO Center= 6.8D-16, -4.1D-15, -1.3D-15, r^2= 1.6D+00 + MO Center= 1.4D-14, -1.5D-14, -7.9D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.014603 1 Ne py 17 0.753237 1 Ne pz - 13 -0.570555 1 Ne py 14 -0.423578 1 Ne pz + 16 -0.826901 1 Ne py 15 0.818750 1 Ne px + 17 -0.503410 1 Ne pz 13 0.465002 1 Ne py + 12 -0.460419 1 Ne px 14 0.283089 1 Ne pz Vector 9 Occ=0.000000D+00 E= 9.355999D-01 - MO Center= -6.3D-16, 5.6D-16, 1.5D-15, r^2= 1.1D+00 + MO Center= -1.5D-14, 1.4D-14, 7.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -1.914942 1 Ne s 4 1.861597 1 Ne s 3 -0.156989 1 Ne s Vector 10 Occ=0.000000D+00 E= 1.997811D+00 - MO Center= 1.3D-16, 3.8D-16, -2.0D-16, r^2= 6.9D-01 + MO Center= 9.8D-16, -1.3D-16, 1.3D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.972977 1 Ne d 2 30 -0.356547 1 Ne d 0 + 32 0.790070 1 Ne d 2 30 -0.535272 1 Ne d 0 + 31 0.377342 1 Ne d 1 29 0.184024 1 Ne d -1 Vector 11 Occ=0.000000D+00 E= 1.997811D+00 - MO Center= -1.6D-16, 6.3D-16, -1.2D-15, r^2= 6.9D-01 + MO Center= -4.7D-16, -3.0D-16, 8.0D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.918860 1 Ne d 0 32 0.354610 1 Ne d 2 - 31 -0.292137 1 Ne d 1 28 -0.223218 1 Ne d -2 + 30 0.857761 1 Ne d 0 29 0.407433 1 Ne d -1 + 32 0.399106 1 Ne d 2 28 -0.184191 1 Ne d -2 Vector 12 Occ=0.000000D+00 E= 1.997811D+00 - MO Center= -7.8D-16, 1.5D-15, 6.1D-16, r^2= 6.9D-01 + MO Center= 2.7D-16, 4.4D-16, 1.2D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.704112 1 Ne d -2 31 -0.661779 1 Ne d 1 - 29 -0.382046 1 Ne d -1 32 -0.161375 1 Ne d 2 + 28 0.816156 1 Ne d -2 32 0.456974 1 Ne d 2 + 31 -0.453302 1 Ne d 1 Vector 13 Occ=0.000000D+00 E= 1.997811D+00 - MO Center= 1.3D-15, 1.6D-15, 3.3D-15, r^2= 6.9D-01 + MO Center= -9.1D-17, 1.8D-16, 2.0D-17, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.962043 1 Ne d -1 31 -0.351935 1 Ne d 1 - 28 0.205206 1 Ne d -2 + 31 0.854703 1 Ne d 1 28 0.456848 1 Ne d -2 + 29 -0.341041 1 Ne d -1 30 0.199584 1 Ne d 0 Vector 14 Occ=0.000000D+00 E= 1.997811D+00 - MO Center= -9.6D-16, 1.4D-17, -3.9D-16, r^2= 6.9D-01 + MO Center= -2.5D-16, -4.2D-16, -5.9D-16, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.709999 1 Ne d -2 31 0.676186 1 Ne d 1 - 30 0.344936 1 Ne d 0 + 29 0.878644 1 Ne d -1 28 0.422174 1 Ne d -2 + 32 -0.321011 1 Ne d 2 30 -0.194199 1 Ne d 0 Vector 15 Occ=0.000000D+00 E= 3.932819D+00 - MO Center= -6.8D-16, -1.4D-16, 2.2D-16, r^2= 5.9D-01 + MO Center= -4.8D-16, 1.7D-16, 1.4D-16, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.407333 1 Ne py 12 -1.027383 1 Ne px - 10 -0.922046 1 Ne py 9 0.673113 1 Ne px - 16 -0.578753 1 Ne py 15 0.422502 1 Ne px - 14 -0.260396 1 Ne pz 7 -0.174087 1 Ne py - 11 0.170604 1 Ne pz + 12 1.689483 1 Ne px 9 -1.106903 1 Ne px + 15 -0.694785 1 Ne px 13 0.394377 1 Ne py + 14 0.306633 1 Ne pz 10 -0.258385 1 Ne py + 6 -0.208989 1 Ne px 11 -0.200897 1 Ne pz + 16 -0.162184 1 Ne py center of mass @@ -638,20 +631,17 @@ task rimp2 energy - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 2 2 0 0 -3.110663 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -3.110663 0.000000 0.000000 - 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.110663 0.000000 0.000000 - - Parallel integral file used 4 records with 0 large values - NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- @@ -669,63 +659,73 @@ task rimp2 energy AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 5: 2301967 26826 927701. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 5: 4194304 22711 450303. + 1 passes of 5: M 57341147 G 65533910 F 53146843. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.9s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.8s vrange nnbf 1540 -Node 0 wrote 3.1 Mb in 0.0 s Agg I/O rate: 640.4 Mb/s - Done moints_semi at 1.9s - Done maket at 2.0s - Done multipass loop at 2.0s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for mointskh 10 +Node 0 wrote 1.0 Mb in 0.0 s Agg I/O rate: 954.9 Mb/s + Done moints_semi at 1.2s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for kh 10 + Done maket at 1.3s + Done multipass loop at 1.3s ------------------------------------------- SCF energy -128.543469659094 - Correlation energy -0.326258443710 - Singlet pairs -0.205382776574 - Triplet pairs -0.120875667137 - Total MP2 energy -128.869728102804 + Correlation energy -0.326258443642 + Singlet pairs -0.205382776546 + Triplet pairs -0.120875667096 + Total MP2 energy -128.869728102736 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.080583778091 + Same spin pairs -0.080583778064 Same spin scaling factor 0.333333333333 - Opposite spin pairs -0.245674665619 + Opposite spin pairs -0.245674665578 Opposite spin scaling fact. 1.200000000000 - SCS-MP2 correlation energy -0.321670858106 - Total SCS-MP2 energy -128.865140517201 + SCS-MP2 correlation energy -0.321670858048 + Total SCS-MP2 energy -128.865140517142 --------------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 1.13D-07 seconds/call + Timer overhead = 3.67D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 0.94 0.94 0.94 0.94 0.94 0.94 0.94 0.0 0.0 0.0 -mp2: make 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 -mp2: tota 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +mp2: moin 1 1 1 0.20 0.26 0.33 0.43 0.43 0.43 0.43 0.0 0.0 0.0 +mp2: make 1 1 1 1.66E-2 2.49E-2 3.55E-2 5.19E-2 5.19E-2 5.20E-2 5.20E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.32 0.41 0.51 0.66 0.66 0.66 0.66 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 3.40D-07s + with a timing overhead of 1.10D-06s - Task times cpu: 1.9s wall: 1.9s + Task times cpu: 0.8s wall: 1.2s NWChem Input Module @@ -779,19 +779,34 @@ mp2: tota 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 Same spin scaling factor: 0.33333 Opposite spin scaling factor: 1.20000 - Pass: 1 Index range: 1 - 5 Time: 0.86 + 0 shell 1 out of 15 in 1.43 secs + 0 shell 2 out of 15 in 1.43 secs + 0 shell 3 out of 15 in 1.44 secs + 0 shell 4 out of 15 in 1.47 secs + 0 shell 5 out of 15 in 1.48 secs + 0 shell 6 out of 15 in 1.50 secs + 0 shell 7 out of 15 in 1.52 secs + 0 shell 8 out of 15 in 1.53 secs + 0 shell 9 out of 15 in 1.53 secs + 0 shell 10 out of 15 in 1.54 secs + 0 shell 11 out of 15 in 1.56 secs + 0 shell 12 out of 15 in 1.58 secs + 0 shell 13 out of 15 in 1.60 secs + 0 shell 14 out of 15 in 1.61 secs + 0 shell 15 out of 15 in 1.63 secs + Pass: 1 Index range: 1 - 5 Time: 0.21 ----------------------------------------------- SCF energy -128.543469659094 - SCS Correlation energy -0.321670858106 - Total SCS-MP2 energy -128.865140517201 + SCS Correlation energy -0.321670858048 + Total SCS-MP2 energy -128.865140517142 ----------------------------------------------- - Total MP2 time: 0.91 + Total MP2 time: 0.27 - Task times cpu: 0.9s wall: 0.9s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -857,57 +872,49 @@ mp2: tota 1 1 1 1.2 1.2 1.2 1.2 1.2 1.2 Type of storage for MO integrals 'EAF library' Transformation block size 5, requiring 1 integral passes. - XForm_3cInts: Completed 1: 5 pass. @Sat Dec 3 13:46:55 2016 + XForm_3cInts: Completed 1: 5 pass. @Fri Sep 27 01:48:06 2019 Energy evaluation using block sizes 5 5 - RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Sat Dec 3 13:46:55 2016 - RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Sat Dec 3 13:46:55 2016 - RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Sat Dec 3 13:46:55 2016 - RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Sat Dec 3 13:46:55 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Fri Sep 27 01:48:06 2019 + RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Fri Sep 27 01:48:06 2019 + RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Fri Sep 27 01:48:06 2019 + RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Fri Sep 27 01:48:06 2019 ----------------------------------------------- SCF energy -128.543469659094 - SCS Correlation energy -0.321654186820 - Total SCS-MP2 energy -128.865123845914 + SCS Correlation energy -0.321654186761 + Total SCS-MP2 energy -128.865123845855 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -128.543469659094 - Correlation energy -0.321654186820 - Total MP2 energy -128.865123845914 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.24D-07 seconds/call + Timer overhead = 3.81D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.0 0.0 0.0 -3c integr 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 -Energy 1 1 1 1.43E-2 1.43E-2 1.43E-2 1.43E-2 1.43E-2 1.43E-2 1.43E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 -First 2/3 3 3 3 8.52E-4 8.52E-4 8.52E-4 8.53E-4 8.53E-4 8.53E-4 2.84E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 1.60E-3 1.60E-3 1.60E-3 1.60E-3 1.60E-3 1.60E-3 1.60E-3 0.0 0.0 0.0 -Write 3c 1 1 1 2.93E-4 2.93E-4 2.93E-4 2.93E-4 2.93E-4 2.93E-4 2.93E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 4.79E-4 4.79E-4 4.79E-4 4.79E-4 4.79E-4 4.79E-4 4.79E-4 0.0 0.0 0.0 -Fitting b 1 1 1 3.33E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 3.33E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 2.51E-2 2.51E-2 2.51E-2 2.51E-2 2.51E-2 2.51E-2 2.51E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 1.96E-3 1.96E-3 1.96E-3 1.96E-3 1.96E-3 1.96E-3 1.96E-3 0.0 0.0 0.0 -Form A & 1 1 1 1.07E-2 1.07E-2 1.07E-2 1.07E-2 1.07E-2 1.07E-2 1.07E-2 0.0 0.0 0.0 -Denominat 1 1 1 2.01E-4 2.01E-4 2.01E-4 2.01E-4 2.01E-4 2.01E-4 2.01E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 1.81E-4 1.81E-4 1.81E-4 1.81E-4 1.81E-4 1.81E-4 1.81E-4 0.0 0.0 0.0 +Overall 1 1 1 0.15 0.34 0.43 0.47 0.47 0.47 0.47 0.0 0.0 0.0 +3c integr 1 1 1 4.80E-2 0.11 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +Energy 1 1 1 1.26E-2 1.94E-2 2.44E-2 2.87E-2 2.89E-2 2.90E-2 2.90E-2 0.0 0.0 0.0 +3c integr 1 1 1 2.60E-2 3.53E-2 4.64E-2 3.00E-2 7.97E-2 0.16 0.16 0.0 0.0 0.0 +First 2/3 3 3 3 1.75E-4 2.15E-4 2.73E-4 1.95E-4 4.01E-4 8.00E-4 2.67E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 4.43E-4 1.13E-3 1.57E-3 1.57E-3 1.57E-3 1.57E-3 1.57E-3 0.0 0.0 0.0 +Write 3c 1 1 1 1.10E-4 1.13E-4 1.19E-4 1.19E-4 1.55E-4 2.28E-4 2.28E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 7.10E-5 8.30E-5 1.01E-4 7.32E-5 1.53E-4 3.10E-4 3.10E-4 0.0 0.0 0.0 +Fitting b 1 1 1 9.87E-3 3.56E-2 4.87E-2 5.29E-2 5.29E-2 5.29E-2 5.29E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 7.72E-3 1.47E-2 2.19E-2 2.19E-2 2.20E-2 2.22E-2 2.22E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 0.0 8.06E-3 1.30E-2 1.49E-2 1.49E-2 1.49E-2 1.49E-2 0.0 0.0 0.0 +Form A & 1 1 1 7.04E-3 7.85E-3 8.42E-3 9.05E-3 9.06E-3 9.07E-3 9.07E-3 0.0 0.0 0.0 +Denominat 1 1 1 3.80E-5 4.40E-5 4.80E-5 3.98E-5 4.59E-5 4.89E-5 4.89E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 3.03E-4 4.48E-4 5.24E-4 5.47E-4 5.49E-4 5.51E-4 5.51E-4 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.98D-06s + with a timing overhead of 6.09D-06s - Task times cpu: 0.3s wall: 0.3s + Task times cpu: 0.4s wall: 0.5s NWChem Input Module @@ -961,63 +968,73 @@ Pair Ener 1 1 1 1.81E-4 1.81E-4 1.81E-4 1.81E-4 1.81E-4 1.81E-4 1 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 5: 2301967 26826 927701. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 5: 4194304 22711 450303. + 1 passes of 5: M 57341147 G 65533910 F 53146843. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 3.3s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.5s vrange nnbf 1540 -Node 0 wrote 3.1 Mb in 0.0 s Agg I/O rate: 888.9 Mb/s - Done moints_semi at 4.1s - Done maket at 4.2s - Done multipass loop at 4.2s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for mointskh 10 +Node 0 wrote 1.0 Mb in 0.0 s Agg I/O rate: 1462.8 Mb/s + Done moints_semi at 3.0s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for kh 10 + Done maket at 3.0s + Done multipass loop at 3.0s ------------------------------------------- SCF energy -128.543469659094 - Correlation energy -0.326258443710 - Singlet pairs -0.205382776574 - Triplet pairs -0.120875667137 - Total MP2 energy -128.869728102804 + Correlation energy -0.326258443642 + Singlet pairs -0.205382776546 + Triplet pairs -0.120875667096 + Total MP2 energy -128.869728102736 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.080583778091 + Same spin pairs -0.080583778064 Same spin scaling factor 1.000000000000 - Opposite spin pairs -0.245674665619 + Opposite spin pairs -0.245674665578 Opposite spin scaling fact. 1.000000000000 - SCS-MP2 correlation energy -0.326258443710 - Total SCS-MP2 energy -128.869728102804 + SCS-MP2 correlation energy -0.326258443642 + Total SCS-MP2 energy -128.869728102736 --------------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 1.15D-07 seconds/call + Timer overhead = 7.04D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 0.77 0.77 0.77 0.77 0.77 0.77 0.77 0.0 0.0 0.0 -mp2: make 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 -mp2: tota 1 1 1 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.0 0.0 0.0 +mp2: moin 1 1 1 0.25 0.26 0.28 0.54 0.54 0.54 0.54 0.0 0.0 0.0 +mp2: make 1 1 1 1.46E-2 1.87E-2 2.11E-2 3.56E-2 3.56E-2 3.56E-2 3.56E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.42 0.49 0.53 0.90 0.90 0.90 0.90 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 3.46D-07s + with a timing overhead of 2.11D-06s - Task times cpu: 1.0s wall: 1.0s + Task times cpu: 0.6s wall: 0.9s NWChem Input Module @@ -1071,19 +1088,34 @@ mp2: tota 1 1 1 0.98 0.98 0.98 0.98 0.98 0.98 0 Same spin scaling factor: 1.00000 Opposite spin scaling factor: 1.00000 - Pass: 1 Index range: 1 - 5 Time: 0.64 + 0 shell 1 out of 15 in 3.17 secs + 0 shell 2 out of 15 in 3.17 secs + 0 shell 3 out of 15 in 3.21 secs + 0 shell 4 out of 15 in 3.22 secs + 0 shell 5 out of 15 in 3.24 secs + 0 shell 6 out of 15 in 3.28 secs + 0 shell 7 out of 15 in 3.30 secs + 0 shell 8 out of 15 in 3.30 secs + 0 shell 9 out of 15 in 3.31 secs + 0 shell 10 out of 15 in 3.31 secs + 0 shell 11 out of 15 in 3.36 secs + 0 shell 12 out of 15 in 3.37 secs + 0 shell 13 out of 15 in 3.40 secs + 0 shell 14 out of 15 in 3.42 secs + 0 shell 15 out of 15 in 3.44 secs + Pass: 1 Index range: 1 - 5 Time: 0.20 ----------------------------------------------- SCF energy -128.543469659094 - SCS Correlation energy -0.326258443710 - Total SCS-MP2 energy -128.869728102804 + SCS Correlation energy -0.326258443642 + Total SCS-MP2 energy -128.869728102736 ----------------------------------------------- - Total MP2 time: 0.69 + Total MP2 time: 0.26 - Task times cpu: 0.7s wall: 0.7s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -1149,57 +1181,49 @@ mp2: tota 1 1 1 0.98 0.98 0.98 0.98 0.98 0.98 0 Type of storage for MO integrals 'EAF library' Transformation block size 5, requiring 1 integral passes. - XForm_3cInts: Completed 1: 5 pass. @Sat Dec 3 13:46:57 2016 + XForm_3cInts: Completed 1: 5 pass. @Fri Sep 27 01:48:08 2019 Energy evaluation using block sizes 5 5 - RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Sat Dec 3 13:46:57 2016 - RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Sat Dec 3 13:46:57 2016 - RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Sat Dec 3 13:46:57 2016 - RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Sat Dec 3 13:46:57 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Fri Sep 27 01:48:08 2019 + RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Fri Sep 27 01:48:08 2019 + RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Fri Sep 27 01:48:08 2019 + RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Fri Sep 27 01:48:08 2019 ----------------------------------------------- SCF energy -128.543469659094 - SCS Correlation energy -0.326249829038 - Total SCS-MP2 energy -128.869719488132 + SCS Correlation energy -0.326249828969 + Total SCS-MP2 energy -128.869719488064 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -128.543469659094 - Correlation energy -0.326249829038 - Total MP2 energy -128.869719488132 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.01D-07 seconds/call + Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 -3c integr 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 -Energy 1 1 1 2.29E-2 2.29E-2 2.29E-2 2.29E-2 2.29E-2 2.29E-2 2.29E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 -First 2/3 3 3 3 5.19E-4 5.19E-4 5.19E-4 5.20E-4 5.20E-4 5.20E-4 1.73E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 1.27E-3 1.27E-3 1.27E-3 1.27E-3 1.27E-3 1.27E-3 1.27E-3 0.0 0.0 0.0 -Write 3c 1 1 1 1.75E-4 1.75E-4 1.75E-4 1.75E-4 1.75E-4 1.75E-4 1.75E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 7.78E-3 7.78E-3 7.78E-3 7.78E-3 7.78E-3 7.78E-3 7.78E-3 0.0 0.0 0.0 -Fitting b 1 1 1 2.99E-2 2.99E-2 2.99E-2 2.99E-2 2.99E-2 2.99E-2 2.99E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 1.84E-2 1.84E-2 1.84E-2 1.84E-2 1.84E-2 1.84E-2 1.84E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 2.46E-3 2.46E-3 2.46E-3 2.46E-3 2.46E-3 2.46E-3 2.46E-3 0.0 0.0 0.0 -Form A & 1 1 1 1.15E-2 1.15E-2 1.15E-2 1.15E-2 1.15E-2 1.15E-2 1.15E-2 0.0 0.0 0.0 -Denominat 1 1 1 2.31E-4 2.31E-4 2.31E-4 2.31E-4 2.31E-4 2.31E-4 2.31E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 1.72E-4 1.72E-4 1.72E-4 1.72E-4 1.72E-4 1.72E-4 1.72E-4 0.0 0.0 0.0 +Overall 1 1 1 0.13 0.20 0.24 0.27 0.27 0.27 0.27 0.0 0.0 0.0 +3c integr 1 1 1 4.12E-2 5.12E-2 5.67E-2 5.69E-2 5.69E-2 5.69E-2 5.69E-2 0.0 0.0 0.0 +Energy 1 1 1 8.47E-3 1.14E-2 1.65E-2 1.67E-2 1.68E-2 1.68E-2 1.68E-2 0.0 0.0 0.0 +3c integr 1 1 1 2.98E-2 3.52E-2 3.91E-2 2.99E-2 4.05E-2 5.44E-2 5.44E-2 0.0 0.0 0.0 +First 2/3 3 3 3 1.73E-4 1.94E-4 2.09E-4 1.74E-4 2.00E-4 2.25E-4 7.50E-5 0.0 0.0 0.0 +Final 1/3 1 1 1 8.66E-4 1.02E-3 1.11E-3 1.11E-3 1.11E-3 1.11E-3 1.11E-3 0.0 0.0 0.0 +Write 3c 1 1 1 1.00E-4 1.17E-4 1.31E-4 9.99E-5 1.27E-4 1.58E-4 1.58E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 0.0 5.80E-5 1.04E-4 7.10E-5 8.50E-5 1.04E-4 1.04E-4 0.0 0.0 0.0 +Fitting b 1 1 1 7.90E-3 8.98E-3 1.06E-2 1.53E-2 1.53E-2 1.53E-2 1.53E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 1.37E-2 1.61E-2 1.76E-2 1.76E-2 1.77E-2 1.77E-2 1.77E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 0.0 1.07E-3 1.82E-3 1.85E-3 1.85E-3 1.85E-3 1.85E-3 0.0 0.0 0.0 +Form A & 1 1 1 2.78E-3 6.66E-3 8.64E-3 8.75E-3 8.75E-3 8.75E-3 8.75E-3 0.0 0.0 0.0 +Denominat 1 1 1 2.90E-5 3.60E-5 4.10E-5 3.10E-5 3.74E-5 4.10E-5 4.10E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 5.34E-4 1.06E-3 1.55E-3 1.57E-3 1.64E-3 1.77E-3 1.77E-3 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.62D-06s + with a timing overhead of 0.00D+00s - Task times cpu: 0.3s wall: 0.3s + Task times cpu: 0.2s wall: 0.3s NWChem Input Module @@ -1253,40 +1277,50 @@ Pair Ener 1 1 1 1.72E-4 1.72E-4 1.72E-4 1.72E-4 1.72E-4 1.72E-4 1 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 5: 2301967 26826 927701. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 5: 4194304 22711 450303. + 1 passes of 5: M 57341147 G 65533910 F 53146843. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 5.2s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 4.0s vrange nnbf 1540 -Node 0 wrote 3.1 Mb in 0.0 s Agg I/O rate: 953.7 Mb/s - Done moints_semi at 6.0s - Done maket at 6.1s - Done multipass loop at 6.1s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for mointskh 10 +Node 0 wrote 1.0 Mb in 0.0 s Agg I/O rate: 2555.3 Mb/s + Done moints_semi at 4.6s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for kh 10 + Done maket at 4.7s + Done multipass loop at 4.7s ------------------------------------------- SCF energy -128.543469659094 - Correlation energy -0.326258443710 - Singlet pairs -0.205382776574 - Triplet pairs -0.120875667137 - Total MP2 energy -128.869728102804 + Correlation energy -0.326258443642 + Singlet pairs -0.205382776546 + Triplet pairs -0.120875667096 + Total MP2 energy -128.869728102736 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.080583778091 + Same spin pairs -0.080583778064 Same spin scaling factor 0.000000000000 - Opposite spin pairs -0.245674665619 + Opposite spin pairs -0.245674665578 Opposite spin scaling fact. 0.000000000000 SCS-MP2 correlation energy 0.000000000000 Total SCS-MP2 energy -128.543469659094 @@ -1296,20 +1330,20 @@ Node 0 wrote 3.1 Mb in 0.0 s Agg I/O rate: 953.7 Mb/s Performance information ----------------------- - Timer overhead = 1.23D-07 seconds/call + Timer overhead = 8.92D-08 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 0.73 0.73 0.73 0.73 0.73 0.73 0.73 0.0 0.0 0.0 -mp2: make 1 1 1 9.16E-2 9.16E-2 9.16E-2 9.16E-2 9.16E-2 9.16E-2 9.16E-2 0.0 0.0 0.0 -mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.0 0.0 0.0 +mp2: moin 1 1 1 0.27 0.29 0.32 0.57 0.57 0.57 0.57 0.0 0.0 0.0 +mp2: make 1 1 1 8.40E-3 1.79E-2 2.28E-2 2.93E-2 2.93E-2 2.93E-2 2.93E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.37 0.50 0.59 0.88 0.88 0.88 0.88 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 3.69D-07s + with a timing overhead of 2.68D-07s - Task times cpu: 0.9s wall: 0.9s + Task times cpu: 0.4s wall: 0.9s NWChem Input Module @@ -1363,7 +1397,22 @@ mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0 Same spin scaling factor: 0.00000 Opposite spin scaling factor: 0.00000 - Pass: 1 Index range: 1 - 5 Time: 0.65 + 0 shell 1 out of 15 in 4.80 secs + 0 shell 2 out of 15 in 4.80 secs + 0 shell 3 out of 15 in 4.83 secs + 0 shell 4 out of 15 in 4.85 secs + 0 shell 5 out of 15 in 4.87 secs + 0 shell 6 out of 15 in 4.89 secs + 0 shell 7 out of 15 in 4.92 secs + 0 shell 8 out of 15 in 4.92 secs + 0 shell 9 out of 15 in 4.92 secs + 0 shell 10 out of 15 in 4.93 secs + 0 shell 11 out of 15 in 4.95 secs + 0 shell 12 out of 15 in 4.97 secs + 0 shell 13 out of 15 in 4.99 secs + 0 shell 14 out of 15 in 5.01 secs + 0 shell 15 out of 15 in 5.02 secs + Pass: 1 Index range: 1 - 5 Time: 0.22 ----------------------------------------------- @@ -1373,9 +1422,9 @@ mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0 ----------------------------------------------- - Total MP2 time: 0.69 + Total MP2 time: 0.27 - Task times cpu: 0.7s wall: 0.7s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -1441,12 +1490,12 @@ mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0 Type of storage for MO integrals 'EAF library' Transformation block size 5, requiring 1 integral passes. - XForm_3cInts: Completed 1: 5 pass. @Sat Dec 3 13:46:59 2016 + XForm_3cInts: Completed 1: 5 pass. @Fri Sep 27 01:48:09 2019 Energy evaluation using block sizes 5 5 - RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Sat Dec 3 13:46:59 2016 - RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Sat Dec 3 13:46:59 2016 - RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Sat Dec 3 13:46:59 2016 - RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Sat Dec 3 13:46:59 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Fri Sep 27 01:48:09 2019 + RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Fri Sep 27 01:48:09 2019 + RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Fri Sep 27 01:48:09 2019 + RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Fri Sep 27 01:48:09 2019 ----------------------------------------------- @@ -1455,43 +1504,35 @@ mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0 Total SCS-MP2 energy -128.543469659094 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -128.543469659094 - Correlation energy 0.000000000000 - Total MP2 energy -128.543469659094 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 9.95D-08 seconds/call + Timer overhead = 8.81D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 -3c integr 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 -Energy 1 1 1 2.49E-2 2.49E-2 2.49E-2 2.49E-2 2.49E-2 2.49E-2 2.49E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 -First 2/3 3 3 3 4.91E-4 4.91E-4 4.91E-4 4.91E-4 4.91E-4 4.91E-4 1.64E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 1.29E-3 1.29E-3 1.29E-3 1.29E-3 1.29E-3 1.29E-3 1.29E-3 0.0 0.0 0.0 -Write 3c 1 1 1 2.04E-4 2.04E-4 2.04E-4 2.04E-4 2.04E-4 2.04E-4 2.04E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 8.70E-3 8.70E-3 8.70E-3 8.70E-3 8.70E-3 8.70E-3 8.70E-3 0.0 0.0 0.0 -Fitting b 1 1 1 2.67E-2 2.67E-2 2.67E-2 2.67E-2 2.67E-2 2.67E-2 2.67E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 1.70E-2 1.70E-2 1.70E-2 1.70E-2 1.70E-2 1.70E-2 1.70E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 2.61E-3 2.61E-3 2.61E-3 2.61E-3 2.61E-3 2.61E-3 2.61E-3 0.0 0.0 0.0 -Form A & 1 1 1 1.25E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 1.25E-2 0.0 0.0 0.0 -Denominat 1 1 1 1.31E-4 1.31E-4 1.31E-4 1.31E-4 1.31E-4 1.31E-4 1.31E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 9.79E-5 9.79E-5 9.79E-5 9.81E-5 9.81E-5 9.81E-5 9.81E-5 0.0 0.0 0.0 +Overall 1 1 1 0.11 0.21 0.27 0.28 0.28 0.28 0.28 0.0 0.0 0.0 +3c integr 1 1 1 3.04E-2 7.78E-2 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +Energy 1 1 1 3.38E-3 1.60E-2 2.38E-2 2.41E-2 2.41E-2 2.41E-2 2.41E-2 0.0 0.0 0.0 +3c integr 1 1 1 3.00E-2 3.50E-2 3.87E-2 3.69E-2 6.24E-2 0.10 0.10 0.0 0.0 0.0 +First 2/3 3 3 3 1.71E-4 2.03E-4 2.29E-4 1.82E-4 4.33E-4 8.97E-4 2.99E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 0.0 2.30E-3 3.77E-3 3.81E-3 3.82E-3 3.82E-3 3.82E-3 0.0 0.0 0.0 +Write 3c 1 1 1 0.0 6.50E-5 1.01E-4 9.39E-5 2.25E-4 4.76E-4 4.76E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 0.0 5.47E-5 8.80E-5 7.58E-5 1.26E-4 2.11E-4 2.11E-4 0.0 0.0 0.0 +Fitting b 1 1 1 8.97E-3 1.92E-2 2.49E-2 2.56E-2 2.56E-2 2.56E-2 2.56E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 7.15E-3 1.36E-2 1.69E-2 1.72E-2 1.73E-2 1.74E-2 1.74E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 0.0 3.44E-3 5.40E-3 5.51E-3 5.51E-3 5.51E-3 5.51E-3 0.0 0.0 0.0 +Form A & 1 1 1 2.54E-3 9.11E-3 1.34E-2 1.35E-2 1.35E-2 1.36E-2 1.36E-2 0.0 0.0 0.0 +Denominat 1 1 1 2.40E-5 3.10E-5 4.50E-5 2.41E-5 3.23E-5 4.79E-5 4.79E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 2.95E-4 3.78E-4 4.89E-4 5.01E-4 5.01E-4 5.02E-4 5.02E-4 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.59D-06s + with a timing overhead of 1.41D-05s - Task times cpu: 0.3s wall: 0.3s + Task times cpu: 0.1s wall: 0.3s NWChem Input Module @@ -1545,63 +1586,73 @@ Pair Ener 1 1 1 9.79E-5 9.79E-5 9.79E-5 9.81E-5 9.81E-5 9.81E-5 9 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 5: 2301967 26826 927701. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 5: 4194304 22711 450303. + 1 passes of 5: M 57341147 G 65533910 F 53146843. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 7.1s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 5.7s vrange nnbf 1540 -Node 0 wrote 3.1 Mb in 0.0 s Agg I/O rate: 878.1 Mb/s - Done moints_semi at 7.8s - Done maket at 7.9s - Done multipass loop at 7.9s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for mointskh 10 +Node 0 wrote 1.0 Mb in 0.0 s Agg I/O rate: 3043.6 Mb/s + Done moints_semi at 6.2s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for kh 10 + Done maket at 6.3s + Done multipass loop at 6.3s ------------------------------------------- SCF energy -128.543469659094 - Correlation energy -0.326258443710 - Singlet pairs -0.205382776574 - Triplet pairs -0.120875667137 - Total MP2 energy -128.869728102804 + Correlation energy -0.326258443642 + Singlet pairs -0.205382776546 + Triplet pairs -0.120875667096 + Total MP2 energy -128.869728102736 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.080583778091 + Same spin pairs -0.080583778064 Same spin scaling factor 0.000000000000 - Opposite spin pairs -0.245674665619 + Opposite spin pairs -0.245674665578 Opposite spin scaling fact. 1.000000000000 - SCS-MP2 correlation energy -0.245674665619 - Total SCS-MP2 energy -128.789144324713 + SCS-MP2 correlation energy -0.245674665578 + Total SCS-MP2 energy -128.789144324672 --------------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 9.43D-08 seconds/call + Timer overhead = 7.09D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 0.70 0.70 0.70 0.70 0.70 0.70 0.70 0.0 0.0 0.0 -mp2: make 1 1 1 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 -mp2: tota 1 1 1 0.90 0.90 0.90 0.90 0.90 0.90 0.90 0.0 0.0 0.0 +mp2: moin 1 1 1 0.27 0.29 0.31 0.55 0.55 0.55 0.55 0.0 0.0 0.0 +mp2: make 1 1 1 2.67E-2 2.73E-2 2.79E-2 5.61E-2 5.61E-2 5.61E-2 5.61E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.40 0.53 0.63 0.93 0.93 0.93 0.93 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 2.83D-07s + with a timing overhead of 2.13D-06s - Task times cpu: 0.9s wall: 0.9s + Task times cpu: 0.4s wall: 1.0s NWChem Input Module @@ -1655,19 +1706,34 @@ mp2: tota 1 1 1 0.90 0.90 0.90 0.90 0.90 0.90 0 Same spin scaling factor: 0.00000 Opposite spin scaling factor: 1.00000 - Pass: 1 Index range: 1 - 5 Time: 0.65 + 0 shell 1 out of 15 in 6.47 secs + 0 shell 2 out of 15 in 6.53 secs + 0 shell 3 out of 15 in 6.53 secs + 0 shell 4 out of 15 in 6.53 secs + 0 shell 5 out of 15 in 6.56 secs + 0 shell 6 out of 15 in 6.58 secs + 0 shell 7 out of 15 in 6.60 secs + 0 shell 8 out of 15 in 6.60 secs + 0 shell 9 out of 15 in 6.61 secs + 0 shell 10 out of 15 in 6.61 secs + 0 shell 11 out of 15 in 6.63 secs + 0 shell 12 out of 15 in 6.65 secs + 0 shell 13 out of 15 in 6.67 secs + 0 shell 14 out of 15 in 6.69 secs + 0 shell 15 out of 15 in 6.70 secs + Pass: 1 Index range: 1 - 5 Time: 0.22 ----------------------------------------------- SCF energy -128.543469659094 - SCS Correlation energy -0.245674665619 - Total SCS-MP2 energy -128.789144324713 + SCS Correlation energy -0.245674665578 + Total SCS-MP2 energy -128.789144324672 ----------------------------------------------- - Total MP2 time: 0.69 + Total MP2 time: 0.30 - Task times cpu: 0.7s wall: 0.7s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -1733,57 +1799,49 @@ mp2: tota 1 1 1 0.90 0.90 0.90 0.90 0.90 0.90 0 Type of storage for MO integrals 'EAF library' Transformation block size 5, requiring 1 integral passes. - XForm_3cInts: Completed 1: 5 pass. @Sat Dec 3 13:47:00 2016 + XForm_3cInts: Completed 1: 5 pass. @Fri Sep 27 01:48:11 2019 Energy evaluation using block sizes 5 5 - RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Sat Dec 3 13:47:00 2016 - RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Sat Dec 3 13:47:00 2016 - RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Sat Dec 3 13:47:00 2016 - RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Sat Dec 3 13:47:00 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Fri Sep 27 01:48:11 2019 + RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Fri Sep 27 01:48:11 2019 + RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Fri Sep 27 01:48:11 2019 + RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Fri Sep 27 01:48:11 2019 ----------------------------------------------- SCF energy -128.543469659094 - SCS Correlation energy -0.245658742854 - Total SCS-MP2 energy -128.789128401949 + SCS Correlation energy -0.245658742813 + Total SCS-MP2 energy -128.789128401907 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -128.543469659094 - Correlation energy -0.245658742854 - Total MP2 energy -128.789128401949 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.00D-07 seconds/call + Timer overhead = 4.31D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0 -3c integr 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 -Energy 1 1 1 2.40E-2 2.40E-2 2.40E-2 2.40E-2 2.40E-2 2.40E-2 2.40E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.13 0.13 0.13 0.13 0.13 0.13 0.13 0.0 0.0 0.0 -First 2/3 3 3 3 5.07E-4 5.07E-4 5.07E-4 5.07E-4 5.07E-4 5.07E-4 1.69E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 1.62E-3 1.62E-3 1.62E-3 1.62E-3 1.62E-3 1.62E-3 1.62E-3 0.0 0.0 0.0 -Write 3c 1 1 1 3.03E-4 3.03E-4 3.03E-4 3.03E-4 3.03E-4 3.03E-4 3.03E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 8.57E-3 8.57E-3 8.57E-3 8.58E-3 8.58E-3 8.58E-3 8.58E-3 0.0 0.0 0.0 -Fitting b 1 1 1 2.67E-2 2.67E-2 2.67E-2 2.67E-2 2.67E-2 2.67E-2 2.67E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 1.59E-2 1.59E-2 1.59E-2 1.59E-2 1.59E-2 1.59E-2 1.59E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 2.54E-3 2.54E-3 2.54E-3 2.54E-3 2.54E-3 2.54E-3 2.54E-3 0.0 0.0 0.0 -Form A & 1 1 1 1.17E-2 1.17E-2 1.17E-2 1.17E-2 1.17E-2 1.17E-2 1.17E-2 0.0 0.0 0.0 -Denominat 1 1 1 1.79E-4 1.79E-4 1.79E-4 1.79E-4 1.79E-4 1.79E-4 1.79E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 1.58E-4 1.58E-4 1.58E-4 1.57E-4 1.57E-4 1.57E-4 1.57E-4 0.0 0.0 0.0 +Overall 1 1 1 0.12 0.19 0.23 0.24 0.24 0.24 0.24 0.0 0.0 0.0 +3c integr 1 1 1 3.58E-2 7.44E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 +Energy 1 1 1 7.52E-3 1.62E-2 2.09E-2 2.13E-2 2.13E-2 2.13E-2 2.13E-2 0.0 0.0 0.0 +3c integr 1 1 1 3.38E-2 3.70E-2 4.11E-2 3.69E-2 5.69E-2 9.19E-2 9.19E-2 0.0 0.0 0.0 +First 2/3 3 3 3 1.69E-4 2.08E-4 2.39E-4 1.69E-4 3.44E-4 6.45E-4 2.15E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 1.16E-3 2.30E-3 3.18E-3 3.21E-3 3.21E-3 3.21E-3 3.21E-3 0.0 0.0 0.0 +Write 3c 1 1 1 9.40E-5 1.08E-4 1.15E-4 1.03E-4 2.31E-4 4.76E-4 4.76E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 6.90E-5 8.33E-5 9.10E-5 6.89E-5 1.77E-4 3.74E-4 3.74E-4 0.0 0.0 0.0 +Fitting b 1 1 1 9.08E-3 1.94E-2 2.51E-2 2.57E-2 2.57E-2 2.57E-2 2.57E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 7.74E-3 1.23E-2 1.69E-2 1.72E-2 1.73E-2 1.75E-2 1.75E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 1.87E-3 4.37E-3 5.64E-3 5.65E-3 5.65E-3 5.66E-3 5.66E-3 0.0 0.0 0.0 +Form A & 1 1 1 4.20E-3 8.25E-3 1.07E-2 1.08E-2 1.08E-2 1.08E-2 1.08E-2 0.0 0.0 0.0 +Denominat 1 1 1 4.10E-5 4.33E-5 4.80E-5 4.10E-5 8.71E-5 1.72E-4 1.72E-4 0.0 0.0 0.0 +Pair Ener 1 1 1 2.86E-4 8.49E-4 1.14E-3 1.15E-3 1.15E-3 1.15E-3 1.15E-3 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.61D-06s + with a timing overhead of 6.90D-06s - Task times cpu: 0.3s wall: 0.3s + Task times cpu: 0.1s wall: 0.3s NWChem Input Module @@ -1837,63 +1895,73 @@ Pair Ener 1 1 1 1.58E-4 1.58E-4 1.58E-4 1.57E-4 1.57E-4 1.57E-4 1 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 5: 2301967 26826 927701. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 5: 4194304 22711 450303. + 1 passes of 5: M 57341147 G 65533910 F 53146843. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 9.0s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 7.3s vrange nnbf 1540 -Node 0 wrote 3.1 Mb in 0.0 s Agg I/O rate: 904.8 Mb/s - Done moints_semi at 9.7s - Done maket at 9.8s - Done multipass loop at 9.8s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for mointskh 10 +Node 0 wrote 1.0 Mb in 0.0 s Agg I/O rate: 2960.1 Mb/s + Done moints_semi at 7.8s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for kh 10 + Done maket at 7.8s + Done multipass loop at 7.8s ------------------------------------------- SCF energy -128.543469659094 - Correlation energy -0.326258443710 - Singlet pairs -0.205382776574 - Triplet pairs -0.120875667137 - Total MP2 energy -128.869728102804 + Correlation energy -0.326258443642 + Singlet pairs -0.205382776546 + Triplet pairs -0.120875667096 + Total MP2 energy -128.869728102736 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.080583778091 + Same spin pairs -0.080583778064 Same spin scaling factor 1.000000000000 - Opposite spin pairs -0.245674665619 + Opposite spin pairs -0.245674665578 Opposite spin scaling fact. 0.000000000000 - SCS-MP2 correlation energy -0.080583778091 - Total SCS-MP2 energy -128.624053437185 + SCS-MP2 correlation energy -0.080583778064 + Total SCS-MP2 energy -128.624053437158 --------------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 9.82D-08 seconds/call + Timer overhead = 7.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 0.72 0.72 0.72 0.72 0.72 0.72 0.72 0.0 0.0 0.0 -mp2: make 1 1 1 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 -mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.0 0.0 0.0 +mp2: moin 1 1 1 0.24 0.28 0.31 0.53 0.53 0.53 0.53 0.0 0.0 0.0 +mp2: make 1 1 1 1.61E-2 1.88E-2 2.11E-2 4.02E-2 4.02E-2 4.03E-2 4.03E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.35 0.49 0.56 0.85 0.85 0.85 0.85 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 2.95D-07s + with a timing overhead of 2.10D-06s - Task times cpu: 0.9s wall: 0.9s + Task times cpu: 0.4s wall: 0.9s NWChem Input Module @@ -1947,19 +2015,34 @@ mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0 Same spin scaling factor: 1.00000 Opposite spin scaling factor: 0.00000 - Pass: 1 Index range: 1 - 5 Time: 0.65 + 0 shell 1 out of 15 in 7.96 secs + 0 shell 2 out of 15 in 7.96 secs + 0 shell 3 out of 15 in 7.99 secs + 0 shell 4 out of 15 in 8.03 secs + 0 shell 5 out of 15 in 8.05 secs + 0 shell 6 out of 15 in 8.08 secs + 0 shell 7 out of 15 in 8.14 secs + 0 shell 8 out of 15 in 8.14 secs + 0 shell 9 out of 15 in 8.15 secs + 0 shell 10 out of 15 in 8.15 secs + 0 shell 11 out of 15 in 8.20 secs + 0 shell 12 out of 15 in 8.24 secs + 0 shell 13 out of 15 in 8.28 secs + 0 shell 14 out of 15 in 8.30 secs + 0 shell 15 out of 15 in 8.31 secs + Pass: 1 Index range: 1 - 5 Time: 0.27 ----------------------------------------------- SCF energy -128.543469659094 - SCS Correlation energy -0.080583778091 - Total SCS-MP2 energy -128.624053437185 + SCS Correlation energy -0.080583778064 + Total SCS-MP2 energy -128.624053437158 ----------------------------------------------- - Total MP2 time: 0.70 + Total MP2 time: 0.31 - Task times cpu: 0.7s wall: 0.7s + Task times cpu: 0.3s wall: 0.5s NWChem Input Module @@ -2025,57 +2108,49 @@ mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0 Type of storage for MO integrals 'EAF library' Transformation block size 5, requiring 1 integral passes. - XForm_3cInts: Completed 1: 5 pass. @Sat Dec 3 13:47:02 2016 + XForm_3cInts: Completed 1: 5 pass. @Fri Sep 27 01:48:12 2019 Energy evaluation using block sizes 5 5 - RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Sat Dec 3 13:47:02 2016 - RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Sat Dec 3 13:47:02 2016 - RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Sat Dec 3 13:47:02 2016 - RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Sat Dec 3 13:47:02 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Fri Sep 27 01:48:12 2019 + RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Fri Sep 27 01:48:12 2019 + RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Fri Sep 27 01:48:12 2019 + RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Fri Sep 27 01:48:12 2019 ----------------------------------------------- SCF energy -128.543469659094 - SCS Correlation energy -0.080591086184 - Total SCS-MP2 energy -128.624060745278 + SCS Correlation energy -0.080591086156 + Total SCS-MP2 energy -128.624060745251 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -128.543469659094 - Correlation energy -0.080591086184 - Total MP2 energy -128.624060745278 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.04D-07 seconds/call + Timer overhead = 4.14D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.27 0.27 0.27 0.27 0.27 0.27 0.27 0.0 0.0 0.0 -3c integr 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 -Energy 1 1 1 2.30E-2 2.30E-2 2.30E-2 2.30E-2 2.30E-2 2.30E-2 2.30E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 -First 2/3 3 3 3 7.65E-4 7.65E-4 7.65E-4 7.65E-4 7.65E-4 7.65E-4 2.55E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 1.66E-3 1.66E-3 1.66E-3 1.66E-3 1.66E-3 1.66E-3 1.66E-3 0.0 0.0 0.0 -Write 3c 1 1 1 2.47E-4 2.47E-4 2.47E-4 2.47E-4 2.47E-4 2.47E-4 2.47E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 7.90E-3 7.90E-3 7.90E-3 7.90E-3 7.90E-3 7.90E-3 7.90E-3 0.0 0.0 0.0 -Fitting b 1 1 1 2.22E-2 2.22E-2 2.22E-2 2.22E-2 2.22E-2 2.22E-2 2.22E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 2.13E-2 2.13E-2 2.13E-2 2.13E-2 2.13E-2 2.13E-2 2.13E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 2.48E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 2.48E-3 0.0 0.0 0.0 -Form A & 1 1 1 1.14E-2 1.14E-2 1.14E-2 1.14E-2 1.14E-2 1.14E-2 1.14E-2 0.0 0.0 0.0 -Denominat 1 1 1 1.65E-4 1.65E-4 1.65E-4 1.66E-4 1.66E-4 1.66E-4 1.66E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 1.43E-4 1.43E-4 1.43E-4 1.43E-4 1.43E-4 1.43E-4 1.43E-4 0.0 0.0 0.0 +Overall 1 1 1 0.13 0.14 0.14 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +3c integr 1 1 1 3.97E-2 4.23E-2 4.50E-2 4.51E-2 4.51E-2 4.52E-2 4.52E-2 0.0 0.0 0.0 +Energy 1 1 1 4.60E-3 7.26E-3 1.02E-2 1.13E-2 1.13E-2 1.13E-2 1.13E-2 0.0 0.0 0.0 +3c integr 1 1 1 3.20E-2 3.67E-2 4.10E-2 3.31E-2 3.75E-2 4.25E-2 4.25E-2 0.0 0.0 0.0 +First 2/3 3 3 3 1.58E-4 1.82E-4 2.08E-4 1.58E-4 1.86E-4 2.08E-4 6.92E-5 0.0 0.0 0.0 +Final 1/3 1 1 1 2.72E-4 9.82E-4 1.37E-3 1.37E-3 1.37E-3 1.37E-3 1.37E-3 0.0 0.0 0.0 +Write 3c 1 1 1 1.01E-4 1.14E-4 1.24E-4 1.00E-4 1.15E-4 1.23E-4 1.23E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 0.0 3.03E-5 9.10E-5 7.20E-5 8.10E-5 9.20E-5 9.20E-5 0.0 0.0 0.0 +Fitting b 1 1 1 3.13E-3 7.34E-3 9.82E-3 9.82E-3 9.82E-3 9.82E-3 9.82E-3 0.0 0.0 0.0 +Schwarz i 1 1 1 1.43E-2 1.56E-2 1.63E-2 1.62E-2 1.63E-2 1.64E-2 1.64E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 0.0 5.28E-4 1.43E-3 2.03E-3 2.03E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 +Form A & 1 1 1 3.46E-3 5.67E-3 7.19E-3 7.69E-3 7.69E-3 7.69E-3 7.69E-3 0.0 0.0 0.0 +Denominat 1 1 1 3.90E-5 4.43E-5 5.50E-5 4.01E-5 4.54E-5 5.51E-5 5.51E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 2.50E-4 2.54E-4 2.59E-4 2.67E-4 2.67E-4 2.67E-4 2.67E-4 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.66D-06s + with a timing overhead of 6.62D-06s - Task times cpu: 0.3s wall: 0.3s + Task times cpu: 0.1s wall: 0.2s NWChem Input Module @@ -2129,63 +2204,73 @@ Pair Ener 1 1 1 1.43E-4 1.43E-4 1.43E-4 1.43E-4 1.43E-4 1.43E-4 1 AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 SCS-MP2 = T + #avail 536870912.000000 + #avail 536870912.000000 + #avail 536870912.000000 GA uses MA = F GA memory limited = T Available: - local mem= 6.55D+07 + local mem= 5.73D+07 global mem= 6.55D+07 - local disk= 5.37D+08 - mp2_memr nvloc 50 - nvloc new 50 - 1 passes of 5: 2301967 26826 927701. + local disk= 0.00D+00 + mp2_memr nvloc 17 + nvloc new 17 + 1 passes of 5: 4194304 22711 450303. + 1 passes of 5: M 57341147 G 65533910 F 53146843. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 10.9s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 8.7s vrange nnbf 1540 -Node 0 wrote 3.1 Mb in 0.0 s Agg I/O rate: 840.9 Mb/s - Done moints_semi at 11.6s - Done maket at 11.7s - Done multipass loop at 11.7s + mp2_eaftype 10 avail_ma_in_mb 499 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for mointskh 10 +Node 0 wrote 1.0 Mb in 0.0 s Agg I/O rate: 2676.5 Mb/s + Done moints_semi at 9.1s + mp2_eaftype 10 avail_ma_in_mb 489 + EAF : mp2_eaftype filesize 10 225151. + mp2_eaf for kh 10 + Done maket at 9.2s + Done multipass loop at 9.2s ------------------------------------------- SCF energy -128.543469659094 - Correlation energy -0.326258443710 - Singlet pairs -0.205382776574 - Triplet pairs -0.120875667137 - Total MP2 energy -128.869728102804 + Correlation energy -0.326258443642 + Singlet pairs -0.205382776546 + Triplet pairs -0.120875667096 + Total MP2 energy -128.869728102736 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.080583778091 + Same spin pairs -0.080583778064 Same spin scaling factor 1000.000000000000 - Opposite spin pairs -0.245674665619 + Opposite spin pairs -0.245674665578 Opposite spin scaling fact. 1000.000000000000 - SCS-MP2 correlation energy -326.258443710050 - Total SCS-MP2 energy -454.801913369145 + SCS-MP2 correlation energy -326.258443641632 + Total SCS-MP2 energy -454.801913300726 --------------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 9.59D-08 seconds/call + Timer overhead = 3.73D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.0 0.0 0.0 -mp2: make 1 1 1 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 -mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.0 0.0 0.0 +mp2: moin 1 1 1 0.20 0.29 0.33 0.37 0.37 0.37 0.37 0.0 0.0 0.0 +mp2: make 1 1 1 9.91E-3 1.95E-2 3.70E-2 3.69E-2 3.70E-2 3.70E-2 3.70E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.29 0.49 0.60 0.67 0.67 0.67 0.67 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 2.88D-07s + with a timing overhead of 1.12D-06s - Task times cpu: 0.9s wall: 0.9s + Task times cpu: 0.3s wall: 0.7s NWChem Input Module @@ -2239,19 +2324,34 @@ mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0 Same spin scaling factor: 1000.00000 Opposite spin scaling factor: 1000.00000 - Pass: 1 Index range: 1 - 5 Time: 0.65 + 0 shell 1 out of 15 in 9.35 secs + 0 shell 2 out of 15 in 9.35 secs + 0 shell 3 out of 15 in 9.39 secs + 0 shell 4 out of 15 in 9.41 secs + 0 shell 5 out of 15 in 9.44 secs + 0 shell 6 out of 15 in 9.48 secs + 0 shell 7 out of 15 in 9.54 secs + 0 shell 8 out of 15 in 9.55 secs + 0 shell 9 out of 15 in 9.55 secs + 0 shell 10 out of 15 in 9.56 secs + 0 shell 11 out of 15 in 9.60 secs + 0 shell 12 out of 15 in 9.63 secs + 0 shell 13 out of 15 in 9.66 secs + 0 shell 14 out of 15 in 9.67 secs + 0 shell 15 out of 15 in 9.69 secs + Pass: 1 Index range: 1 - 5 Time: 0.24 ----------------------------------------------- SCF energy -128.543469659094 - SCS Correlation energy -326.258443710047 - Total SCS-MP2 energy -454.801913369141 + SCS Correlation energy -326.258443641632 + Total SCS-MP2 energy -454.801913300726 ----------------------------------------------- - Total MP2 time: 0.69 + Total MP2 time: 0.31 - Task times cpu: 0.7s wall: 0.7s + Task times cpu: 0.3s wall: 0.6s NWChem Input Module @@ -2317,57 +2417,49 @@ mp2: tota 1 1 1 0.91 0.91 0.91 0.91 0.91 0.91 0 Type of storage for MO integrals 'EAF library' Transformation block size 5, requiring 1 integral passes. - XForm_3cInts: Completed 1: 5 pass. @Sat Dec 3 13:47:04 2016 + XForm_3cInts: Completed 1: 5 pass. @Fri Sep 27 01:48:14 2019 Energy evaluation using block sizes 5 5 - RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Sat Dec 3 13:47:04 2016 - RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Sat Dec 3 13:47:04 2016 - RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Sat Dec 3 13:47:04 2016 - RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Sat Dec 3 13:47:04 2016 + RIMP2_V_E2: Approx. ints. done ( 1: 5, 1: 5) @Fri Sep 27 01:48:14 2019 + RIMP2_V_E2: Copy to B done ( 1: 5, 1: 5) @Fri Sep 27 01:48:14 2019 + RIMP2_V_E2: Denominators done ( 1: 5, 1: 5) @Fri Sep 27 01:48:14 2019 + RIMP2_V_E2: Completed block ( 1: 5, 1: 5) @Fri Sep 27 01:48:14 2019 ----------------------------------------------- SCF energy -128.543469659094 - SCS Correlation energy -326.249829037915 - Total SCS-MP2 energy -454.793298697009 + SCS Correlation energy -326.249828969500 + Total SCS-MP2 energy -454.793298628595 ----------------------------------------------- - - - ------------------------------------------- - SCF energy -128.543469659094 - Correlation energy -326.249829037915 - Total MP2 energy -454.793298697009 - ------------------------------------------- - ----------------------- Performance information ----------------------- - Timer overhead = 1.23D-07 seconds/call + Timer overhead = 8.28D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -Overall 1 1 1 0.26 0.26 0.26 0.26 0.26 0.26 0.26 0.0 0.0 0.0 -3c integr 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 -Energy 1 1 1 2.51E-2 2.51E-2 2.51E-2 2.51E-2 2.51E-2 2.51E-2 2.51E-2 0.0 0.0 0.0 -3c integr 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 -First 2/3 3 3 3 5.52E-4 5.52E-4 5.52E-4 5.52E-4 5.52E-4 5.52E-4 1.84E-4 0.0 0.0 0.0 -Final 1/3 1 1 1 2.51E-3 2.51E-3 2.51E-3 2.52E-3 2.52E-3 2.52E-3 2.52E-3 0.0 0.0 0.0 -Write 3c 1 1 1 2.60E-4 2.60E-4 2.60E-4 2.60E-4 2.60E-4 2.60E-4 2.60E-4 0.0 0.0 0.0 -Read 3c i 1 1 1 8.02E-3 8.02E-3 8.02E-3 8.02E-3 8.02E-3 8.02E-3 8.02E-3 0.0 0.0 0.0 -Fitting b 1 1 1 2.61E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 2.61E-2 0.0 0.0 0.0 -Schwarz i 1 1 1 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0 -Form 4ci 1 1 1 2.60E-3 2.60E-3 2.60E-3 2.60E-3 2.60E-3 2.60E-3 2.60E-3 0.0 0.0 0.0 -Form A & 1 1 1 1.32E-2 1.32E-2 1.32E-2 1.32E-2 1.32E-2 1.32E-2 1.32E-2 0.0 0.0 0.0 -Denominat 1 1 1 2.01E-4 2.01E-4 2.01E-4 2.01E-4 2.01E-4 2.01E-4 2.01E-4 0.0 0.0 0.0 -Pair Ener 1 1 1 1.64E-4 1.64E-4 1.64E-4 1.64E-4 1.64E-4 1.64E-4 1.64E-4 0.0 0.0 0.0 +Overall 1 1 1 0.15 0.17 0.19 0.23 0.23 0.23 0.23 0.0 0.0 0.0 +3c integr 1 1 1 3.74E-2 5.20E-2 5.98E-2 6.00E-2 6.00E-2 6.00E-2 6.00E-2 0.0 0.0 0.0 +Energy 1 1 1 9.55E-3 1.13E-2 1.22E-2 1.24E-2 1.24E-2 1.24E-2 1.24E-2 0.0 0.0 0.0 +3c integr 1 1 1 2.96E-2 3.42E-2 3.71E-2 2.97E-2 4.19E-2 5.79E-2 5.79E-2 0.0 0.0 0.0 +First 2/3 3 3 3 1.59E-4 1.82E-4 1.95E-4 1.59E-4 1.85E-4 2.05E-4 6.83E-5 0.0 0.0 0.0 +Final 1/3 1 1 1 8.37E-4 1.02E-3 1.10E-3 1.10E-3 1.15E-3 1.24E-3 1.24E-3 0.0 0.0 0.0 +Write 3c 1 1 1 9.50E-5 1.03E-4 1.13E-4 9.49E-5 1.04E-4 1.13E-4 1.13E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 6.80E-5 7.70E-5 8.40E-5 6.79E-5 7.84E-5 8.82E-5 8.82E-5 0.0 0.0 0.0 +Fitting b 1 1 1 6.96E-3 9.07E-3 1.11E-2 1.12E-2 1.12E-2 1.12E-2 1.12E-2 0.0 0.0 0.0 +Schwarz i 1 1 1 1.06E-2 1.43E-2 1.62E-2 1.62E-2 1.63E-2 1.63E-2 1.63E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 1.46E-3 1.73E-3 1.97E-3 1.97E-3 1.97E-3 1.97E-3 1.97E-3 0.0 0.0 0.0 +Form A & 1 1 1 6.52E-3 7.78E-3 8.41E-3 8.42E-3 8.42E-3 8.43E-3 8.43E-3 0.0 0.0 0.0 +Denominat 1 1 1 3.90E-5 4.43E-5 5.40E-5 3.98E-5 4.55E-5 5.70E-5 5.70E-5 0.0 0.0 0.0 +Pair Ener 1 1 1 2.94E-4 3.99E-4 4.57E-4 4.59E-4 4.59E-4 4.60E-4 4.60E-4 0.0 0.0 0.0 The average no. of pstat calls per process was 1.60D+01 - with a timing overhead of 1.97D-06s + with a timing overhead of 1.32D-05s - Task times cpu: 0.3s wall: 0.3s + Task times cpu: 0.2s wall: 0.2s NWChem Input Module @@ -2384,11 +2476,11 @@ Pair Ener 1 1 1 1.64E-4 1.64E-4 1.64E-4 1.64E-4 1.64E-4 1.64E-4 1 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 307 307 1.54e+05 9987 1.04e+05 90 0 2100 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 2.06e+07 6.68e+07 4.34e+07 2.00e+04 0.00e+00 1.68e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 12148408 bytes +calls: 309 309 5.25e+04 4166 3.61e+04 18 0 854 +number of processes/call -7.66e+13 3.36e+14 2.39e+13 0.00e+00 0.00e+00 +bytes total: 1.35e+07 2.31e+07 1.86e+07 9.25e+03 0.00e+00 6.83e+03 +bytes remote: 5.93e+06 1.06e+07 1.16e+07 -4.35e+03 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 4090528 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -2400,9 +2492,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 23 22 current total bytes 0 0 - maximum total bytes 20467504 51395368 - maximum total K-bytes 20468 51396 - maximum total M-bytes 21 52 + maximum total bytes 10506016 49076920 + maximum total K-bytes 10507 49077 + maximum total M-bytes 11 50 CITATION @@ -2423,20 +2515,20 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - 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. A. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. T. Wong, Z. Zhang. + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 12.6s wall: 12.6s + Total times cpu: 5.9s wall: 10.0s diff --git a/QA/tests/cho_bp_props/cho_bp_props.out b/QA/tests/cho_bp_props/cho_bp_props.out index 19224465ba..c2bfa13e1b 100644 --- a/QA/tests/cho_bp_props/cho_bp_props.out +++ b/QA/tests/cho_bp_props/cho_bp_props.out @@ -1,5 +1,5 @@ - argument 1 = cho_bp_props.nw - + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cho_bp_props/cho_bp_props.nw + ============================== echo of input deck ============================== @@ -8,7 +8,6 @@ echo start cho_bp_props title cho_bp_props -memory total 800 stack 400 heap 50 global 350 mb geometry noautoz units angstrom nocenter symmetry c1 @@ -64,26 +63,26 @@ task dft property - - - 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) 1994-2012 + + Copyright (c) 1994-2018 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 -------------- @@ -99,20 +98,21 @@ task dft property Job information --------------- - hostname = orion - program = ../../../bin/LINUX64/nwchem - date = Thu May 2 07:34:01 2013 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Fri Sep 27 00:45:47 2019 - compiled = Thu_May_02_07:32:25_2013 - source = /home/niri/nwchem/nwchem-6.3 - nwchem branch = 6.3 - nwchem revision = 23861 - ga revision = 10285 - input = cho_bp_props.nw + compiled = Thu_Sep_26_22:43:35_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem + nwchem branch = Development + nwchem revision = cd4eb9a3 + ga revision = 5.7.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cho_bp_props/cho_bp_props.nw prefix = cho_bp_props. data base = ./cho_bp_props.db status = startup - nproc = 4 + nproc = 3 time left = -1s @@ -120,27 +120,27 @@ task dft property Memory information ------------------ - heap = 6553601 doubles = 50.0 Mbytes - stack = 52428801 doubles = 400.0 Mbytes - global = 45875200 doubles = 350.0 Mbytes (distinct from heap & stack) - total = 104857602 doubles = 800.0 Mbytes + heap = 208704544 doubles = 1592.3 Mbytes + stack = 208704541 doubles = 1592.3 Mbytes + global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) + total = 834818173 doubles = 6369.2 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + cho_bp_props ------------ @@ -149,27 +149,27 @@ task dft property Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 10.00000000 20.00000000 30.00000000 2 O 8.0000 11.18337200 20.00000000 30.00000000 3 H 1.0000 9.36848179 20.94387462 30.00000000 - + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 26.3297764084 @@ -178,8 +178,8 @@ task dft property X Y Z ---------------- ---------------- ---------------- 300.1554924938 568.7014609734 850.3766948610 - - + + XYZ format geometry ------------------- 3 @@ -187,7 +187,7 @@ task dft property C 10.00000000 20.00000000 30.00000000 O 11.18337200 20.00000000 30.00000000 H 9.36848179 20.94387462 30.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -213,9 +213,6 @@ task dft property - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (cartesian) @@ -228,20 +225,20 @@ task dft property perdew86 is a nonlocal functional; adding perdew81 local functional. NWChem Property Module ---------------------- - - + + cho_bp_props - + itol2e modified to match energy convergence criterion. - + NWChem DFT Module ----------------- - - + + cho_bp_props - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -254,25 +251,25 @@ task dft property 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + 8 D 6.26000000E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -283,25 +280,25 @@ task dft property 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 - + 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 - + 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 - + 4 S 9.05661000E-01 1.000000 - + 5 P 9.05661000E-01 1.000000 - + 6 S 2.55611000E-01 1.000000 - + 7 P 2.55611000E-01 1.000000 - + 8 D 1.29200000E+00 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -309,12 +306,23 @@ task dft property 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 P 7.50000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-311G** 8 19 4s3p1d + O 6-311G** 8 19 4s3p1d + H 6-311G** 4 6 3s1p + @@ -331,7 +339,7 @@ task dft property int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -347,16 +355,16 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 This is a Direct SCF calculation. AO basis - number of functions: 44 number of shells: 20 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: xfine @@ -370,13 +378,13 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Grid pruning is: on Number of quadrature shells: 300 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): 80 stored Fock matrices. @@ -385,22 +393,22 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 dE on: start ASAP start dE off: 2 iters 30 iters 80 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: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 Performing ZORA calculations ---------------------------- - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -112.94448641 Read atomic ZORA corrections from ./cho_bp_props.zora_sf @@ -408,25 +416,24 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 dft_zora_read: failed to open./cho_bp_props.zora_sf Generating atomic ZORA corrections ---------------------------------- - + In dft_scf:: zora:Knucl= F - dft_scf: ofinite= F Grid_pts file = ./cho_bp_props.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 20133 + Max. records in memory = 54 Max. recs in file = 337750284 - Grid integrated density: 14.999999996891 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 Wrote atomic ZORA corrections to ./cho_bp_props.zora_sf - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -112.94448641 - + Non-variational initial energy ------------------------------ @@ -435,280 +442,169 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 2-e energy = 66.118733 HOMO = -0.119913 LUMO = -0.003902 - - Time after variat. SCF: 2.8 - Time prior to 1st pass: 2.8 - Grid integrated density: 14.999997508130 + + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + Grid integrated density: 14.999997832824 Requested integration accuracy: 0.10E-19 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 6.05 6045451 - Stack Space remaining (MW): 52.42 52424417 + Heap Space remaining (MW): 124.62 124623240 + Stack Space remaining (MW): 208.70 208700124 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -113.9063943315 -1.40D+02 1.54D-02 2.91D-01 3.8 + d= 0,ls=0.0,diis 1 -113.9063944703 -1.40D+02 1.54D-02 2.91D-01 1.7 1.26D-02 2.89D-01 - Grid integrated density: 14.999998286590 + Grid integrated density: 14.999998446873 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 2 -113.2411772179 6.65D-01 1.37D-02 1.85D+00 4.8 + d= 0,ls=0.0,diis 2 -113.2411781072 6.65D-01 1.37D-02 1.85D+00 2.0 1.11D-02 1.77D+00 - Grid integrated density: 14.999997582576 + Grid integrated density: 14.999997881532 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 3 -113.9720239198 -7.31D-01 2.55D-03 5.77D-02 5.8 + d= 0,ls=0.0,diis 3 -113.9720240255 -7.31D-01 2.55D-03 5.77D-02 2.3 1.83D-03 5.86D-02 - Grid integrated density: 14.999997597390 + Grid integrated density: 14.999997891362 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 4 -113.9899459148 -1.79D-02 1.56D-03 3.38D-03 6.8 + d= 0,ls=0.0,diis 4 -113.9899460299 -1.79D-02 1.56D-03 3.38D-03 2.7 7.19D-04 2.79D-03 - Grid integrated density: 14.999999997335 + Grid integrated density: 14.999999997579 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 5 -113.9912009185 -1.26D-03 4.67D-04 2.11D-04 8.0 + d= 0,ls=0.0,diis 5 -113.9912009196 -1.25D-03 4.67D-04 2.11D-04 3.1 1.86D-04 1.85D-04 - Grid integrated density: 14.999999997350 + Grid integrated density: 14.999999997595 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 6 -113.9913016648 -1.01D-04 7.05D-05 9.52D-06 9.1 + d= 0,ls=0.0,diis 6 -113.9913016647 -1.01D-04 7.05D-05 9.52D-06 3.4 3.32D-05 8.48D-06 - Grid integrated density: 14.999999997352 + Grid integrated density: 14.999999997596 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 7 -113.9913064976 -4.83D-06 7.17D-06 2.79D-07 10.2 + d= 0,ls=0.0,diis 7 -113.9913064978 -4.83D-06 7.17D-06 2.79D-07 3.8 4.64D-06 2.19D-07 - Grid integrated density: 14.999999997351 + Grid integrated density: 14.999999997596 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 8 -113.9913066116 -1.14D-07 8.39D-07 2.68D-09 11.3 + d= 0,ls=0.0,diis 8 -113.9913066118 -1.14D-07 8.39D-07 2.68D-09 4.1 8.19D-07 2.96D-09 - Grid integrated density: 14.999999997351 + Grid integrated density: 14.999999997596 Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 9 -113.9913066132 -1.56D-09 1.91D-07 5.77D-11 12.4 + d= 0,ls=0.0,diis 9 -113.9913066134 -1.56D-09 1.91D-07 5.77D-11 4.5 1.79D-07 5.83D-11 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 10 -113.9913066132 -5.06D-11 7.92D-08 2.59D-11 13.5 - 3.21D-08 7.28D-12 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 11 -113.9913066133 -1.06D-11 2.33D-08 3.59D-13 14.7 - 2.01D-08 2.88D-13 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 12 -113.9913066133 -2.84D-13 3.72D-09 1.25D-14 15.8 - 3.40D-09 1.30D-14 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 13 -113.9913066133 -3.41D-13 6.91D-10 4.05D-16 16.9 - 5.99D-10 4.57D-16 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 14 -113.9913066133 -3.41D-13 1.07D-10 5.28D-17 18.0 - 9.34D-11 4.75D-17 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 15 -113.9913066133 3.98D-13 2.16D-11 6.73D-19 19.1 - 1.35D-11 6.31D-19 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 16 -113.9913066133 -2.27D-13 2.07D-11 4.93D-19 20.2 - 2.27D-11 5.80D-19 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 17 -113.9913066133 3.98D-13 6.96D-11 5.05D-18 21.3 - 7.01D-11 5.08D-18 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 18 -113.9913066133 5.68D-14 2.42D-10 5.74D-17 22.4 - 2.38D-10 5.90D-17 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 19 -113.9913066133 -5.12D-13 1.88D-10 6.67D-16 23.6 - 1.84D-10 6.83D-16 - Grid integrated density: 14.999999997351 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 20 -113.9913066133 2.84D-13 4.35D-12 7.91D-21 24.7 - 1.92D-12 6.47D-21 - Grid integrated density: 14.999999997352 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 21 -113.9913066133 2.84D-14 4.41D-12 8.40D-21 25.8 - 2.16D-12 7.32D-21 - Grid integrated density: 14.999999997352 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 22 -113.9913066133 -2.27D-13 4.61D-12 1.14D-20 26.9 - 2.90D-12 1.01D-20 - Grid integrated density: 14.999999997352 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 23 -113.9913066133 -2.84D-14 6.53D-12 4.11D-20 28.0 - 6.51D-12 4.08D-20 - Grid integrated density: 14.999999997352 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 24 -113.9913066133 -1.99D-13 1.92D-11 3.95D-19 29.1 - 2.02D-11 4.05D-19 - Grid integrated density: 14.999999997352 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 25 -113.9913066133 5.68D-14 6.72D-11 4.55D-18 30.2 - 6.75D-11 4.67D-18 - Grid integrated density: 14.999999997352 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 26 -113.9913066133 1.14D-13 2.32D-10 5.30D-17 31.3 - 2.29D-10 5.43D-17 - Grid integrated density: 14.999999997352 - Requested integration accuracy: 0.10E-19 - d= 0,ls=0.0,diis 27 -113.9913066133 -3.41D-13 1.80D-10 6.15D-16 32.5 - 1.76D-10 6.30D-16 - Grid integrated density: 14.999999997352 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 28 -113.9913066133 3.69D-13 3.54D-12 5.32D-21 33.6 - 1.65D-12 4.56D-21 - Grid integrated density: 14.999999997352 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 29 -113.9913066133 -1.71D-13 3.72D-12 6.14D-21 34.7 - 1.94D-12 5.28D-21 - Grid integrated density: 14.999999997352 - Requested integration accuracy: 0.10E-19 - Singularity in Pulay matrix. Error and Fock matrices removed. - d= 0,ls=0.0,diis 30 -113.9913066133 -2.84D-14 4.13D-12 1.16D-20 35.8 - 3.24D-12 1.09D-20 - + Commencing ZORA Property Calculations ------------------------------------- - - Grid integrated density: 14.999999996891 + + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 -dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 138.89661653, 138.89661653) ppm -dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 132.09045113, 270.98706766) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( -1.92309223, -1.92309223) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( -1.08493014, -3.00802237) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 138.89670927, 138.89670927) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 132.09039944, 270.98710872) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( -1.92309523, -1.92309523) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( -1.08493210, -3.00802733) ppm dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( -0.00000004, -0.00000004) ppm dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( -0.00000004, -0.00000008) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( -2.94890431, -2.94890431) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( -0.43587751, -3.38478182) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 129.29577867, 129.29577867) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 122.65149638, 251.94727505) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.00000003, -0.00000003) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.00000003, -0.00000006) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -0.00000003, -0.00000003) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( -0.00000003, -0.00000007) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( -0.00000003, -0.00000003) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( -0.00000003, -0.00000006) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 128.52566807, 128.52566807) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 121.59980922, 250.12547729) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -2.52099064, -2.52099064, 0.00000006, 0.00000006) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( 0.65940781, -1.86158283, 0.00000001, 0.00000006) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( -1.16898792, -1.16898792, 0.00000006, 0.00000006) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.42524836, -0.74373957, 0.00000000, 0.00000006) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( 0.00000000, 0.00000000, -0.00000006, -0.00000006) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( 0.00000000, 0.00000000, 0.00000000, -0.00000006) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.19501800, 0.19501800, 0.00000004, 0.00000004) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( -0.45663145, -0.26161345, 0.00000000, 0.00000004) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( 0.11288098, 0.11288098, 0.00000011, 0.00000011) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( 1.70754326, 1.82042424, 0.00000002, 0.00000013) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.00000000, 0.00000000, -0.00000008, -0.00000008) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( 0.00000000, 0.00000000, -0.00000002, -0.00000010) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( 0.00000000, 0.00000000, 166.98735010, 166.98735010) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( 0.00000000, 0.00000000, -87.20645619, 79.78089391) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.00000000, 0.00000000, 285.15553667, 285.15553667) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( 0.00000000, 0.00000000, -181.84115091, 103.31438576) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -4.66311003, -4.66311003, -244.60315276, -244.60315276) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( 2.39372171, -2.26938832, 150.78898294, -93.81416982) ppm - Grid integrated density: 14.999999996891 +dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( -2.94890153, -2.94890153) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( -0.43587353, -3.38477506) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 129.29588575, 129.29588575) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 122.65144696, 251.94733271) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.00000004, -0.00000004) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.00000004, -0.00000008) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -0.00000002, -0.00000002) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( -0.00000001, -0.00000003) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( 0.00000003, 0.00000003) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( 0.00000003, 0.00000006) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 128.52574916, 128.52574916) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 121.59977150, 250.12552067) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -2.52098810, -2.52098810, -0.00000013, -0.00000013) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( 0.65940679, -1.86158131, -0.00000006, -0.00000019) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( -1.16898541, -1.16898541, 0.00000004, 0.00000004) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.42524962, -0.74373579, -0.00000008, -0.00000003) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.00000000, -0.00000000, 0.00000001, 0.00000001) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.00000000, -0.00000000, 0.00000007, 0.00000008) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.19501640, 0.19501640, -0.00000008, -0.00000008) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( -0.45663344, -0.26161704, -0.00000004, -0.00000013) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( 0.11289694, 0.11289694, -0.00000026, -0.00000026) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( 1.70753950, 1.82043645, 0.00000009, -0.00000017) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.00000000, 0.00000000, 0.00000020, 0.00000020) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( 0.00000000, 0.00000000, -0.00000005, 0.00000015) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( 0.00000000, 0.00000000, 166.98707626, 166.98707626) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( 0.00000000, 0.00000000, -87.20661349, 79.78046277) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.00000000, 0.00000000, 285.15550792, 285.15550792) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( 0.00000000, 0.00000000, -181.84081754, 103.31469038) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -4.66310051, -4.66310051, -244.60303942, -244.60303942) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( 2.39372216, -2.26937835, 150.78881102, -93.81422839) ppm + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 -dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 210.26196834, 210.26196834) ppm -dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 201.26580681, 411.52777516) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( -0.92216158, -0.92216158) ppm -dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 0.94849610, 0.02633452) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -0.00000004, -0.00000004) ppm -dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.00000004, -0.00000008) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( -1.11379082, -1.11379082) ppm -dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 0.74442215, -0.36936867) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 194.72515394, 194.72515394) ppm -dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 190.05983325, 384.78498720) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -0.00000013, -0.00000013) ppm -dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.00000013, -0.00000026) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -0.00000007, -0.00000007) ppm -dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -0.00000007, -0.00000014) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( -0.00000019, -0.00000019) ppm -dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( -0.00000019, -0.00000038) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 198.97997274, 198.97997274) ppm -dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 189.60260068, 388.58257343) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 0.43118397, 0.43118397, 0.00000000, 0.00000000) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 0.16916509, 0.60034906, 0.00000000, 0.00000001) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -0.61109490, -0.61109490, 0.00000003, 0.00000003) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( 0.47120379, -0.13989112, -0.00000001, 0.00000002) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 0.00000000, 0.00000000, -0.00000002, -0.00000002) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 0.00000000, 0.00000000, 0.00000000, -0.00000002) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( 0.06634795, 0.06634795, 0.00000000, 0.00000000) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( 0.35708281, 0.42343077, 0.00000001, 0.00000001) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( -0.61211248, -0.61211248, -0.00000003, -0.00000003) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 0.51460456, -0.09750792, 0.00000000, -0.00000004) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.00000000, 0.00000000, 0.00000002, 0.00000002) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000002) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.00000000, 0.00000000, -42.26207559, -42.26207559) ppm -(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.00000000, 0.00000000, -14.41643534, -56.67851093) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.00000000, 0.00000000, -2.55646935, -2.55646935) ppm -(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.00000000, 0.00000000, -52.50302670, -55.05949605) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( -1.86778958, -1.86778958, 18.79693829, 18.79693829) ppm -(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 0.55264007, -1.31514951, 39.40456670, 58.20150500) ppm - Grid integrated density: 14.999999996891 +dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 210.26183239, 210.26183239) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 201.26587026, 411.52770265) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( -0.92216202, -0.92216202) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( 0.94849245, 0.02633043) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -0.00000002, -0.00000002) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.00000001, -0.00000003) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( -1.11378077, -1.11378077) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( 0.74442665, -0.36935412) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 194.72498951, 194.72498951) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 190.05991101, 384.78490051) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( -0.00000016, -0.00000016) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.00000016, -0.00000032) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -0.00000001, -0.00000001) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -0.00000001, -0.00000002) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( -0.00000009, -0.00000009) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( -0.00000010, -0.00000019) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 198.97985154, 198.97985154) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 189.60265867, 388.58251021) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 0.43118812, 0.43118812, -0.00000001, -0.00000001) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 0.16916487, 0.60035298, 0.00000000, -0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -0.61108774, -0.61108774, 0.00000020, 0.00000020) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( 0.47120718, -0.13988055, -0.00000006, 0.00000015) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( -0.00000000, -0.00000000, -0.00000013, -0.00000013) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( -0.00000000, -0.00000000, 0.00000004, -0.00000010) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( 0.06634802, 0.06634802, -0.00000001, -0.00000001) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( 0.35708257, 0.42343059, 0.00000000, -0.00000001) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( -0.61210601, -0.61210601, -0.00000019, -0.00000019) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 0.51459512, -0.09751089, -0.00000001, -0.00000019) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.00000000, 0.00000000, 0.00000013, 0.00000013) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( -0.00000000, 0.00000000, 0.00000000, 0.00000013) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.00000000, 0.00000000, -42.26247914, -42.26247914) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.00000000, 0.00000000, -14.41641472, -56.67889385) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.00000000, 0.00000000, -2.55726287, -2.55726287) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.00000000, 0.00000000, -52.50383433, -55.06109720) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( -1.86778081, -1.86778081, 18.79761638, 18.79761638) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 0.55263389, -1.31514693, 39.40509700, 58.20271338) ppm + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 Wrote ZORA NMR data to ./cho_bp_props.zora_nmrcs In get_NMRHFine_ZORA:: zora:Knucl= F dft_zora_Hypefine: ofinite= F - nat_slc= 2 + nat_slc= 2 In dft_zora_Hyperfine:: atomnr( 1)= 1 In dft_zora_Hyperfine:: atomnr( 2)= 3 + starting at time 11.78s CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 12.00000000, 680775029.28673279) - Grid integrated density: 14.999999996891 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 -gFCSD( 1, 1, 1)= 2.66021803 -gFCSD( 1, 1, 2)= 0.40292621 +gFCSD( 1, 1, 1)= 2.66022424 +gFCSD( 1, 1, 2)= 0.40292568 gFCSD( 1, 1, 3)= 0.00000000 -gFCSD( 1, 2, 1)= 0.40292520 -gFCSD( 1, 2, 2)= 3.13811261 +gFCSD( 1, 2, 1)= 0.40292568 +gFCSD( 1, 2, 2)= 3.13812134 gFCSD( 1, 2, 3)= 0.00000000 gFCSD( 1, 3, 1)= 0.00000000 gFCSD( 1, 3, 2)= 0.00000000 -gFCSD( 1, 3, 3)= 2.45706632 -CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233526) - Grid integrated density: 14.999999996891 +gFCSD( 1, 3, 3)= 2.45708562 + starting at time 13.20s +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233645) + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 -gFCSD( 3, 1, 1)= 0.63769538 -gFCSD( 3, 1, 2)= -0.02506487 -gFCSD( 3, 1, 3)= 0.00000000 -gFCSD( 3, 2, 1)= -0.02506366 -gFCSD( 3, 2, 2)= 0.64484590 +gFCSD( 3, 1, 1)= 0.63769544 +gFCSD( 3, 1, 2)= -0.02506421 +gFCSD( 3, 1, 3)= -0.00000000 +gFCSD( 3, 2, 1)= -0.02506421 +gFCSD( 3, 2, 2)= 0.64484634 gFCSD( 3, 2, 3)= 0.00000000 -gFCSD( 3, 3, 1)= 0.00000000 +gFCSD( 3, 3, 1)= -0.00000000 gFCSD( 3, 3, 2)= 0.00000000 -gFCSD( 3, 3, 3)= 0.60042337 - Grid integrated density: 14.999999996891 +gFCSD( 3, 3, 3)= 0.60042353 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 Wrote ZORA NMR data to ./cho_bp_props.zora_nmrhyp @@ -717,403 +613,956 @@ gFCSD( 3, 3, 3)= 0.60042337 In dft_zora_EPR:: slc_spinpolAO= 0 WARNING: SLC A-B contrib In dft_zora_EPR:: zora:Knucl= F - Grid integrated density: 14.999999996891 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00064023, 0.00000000, 0.00064023, -0.00769396, -0.00705372, -0.02588529, -0.03293902) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00193995, 0.00000000, -0.00193995, 0.00471154, 0.00277159, -0.01367783, -0.01090624) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( -0.54854927, 0.54854927, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( -0.00371522, 0.00000000, -0.00371521, -0.00318535, -0.00690056, -0.00575912, -0.01265968) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( 0.00305091, 0.00000000, 0.00305091, -0.00698541, -0.00393451, -0.04070972, -0.04464423) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -1.66800937, 1.66800937, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) -(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( 1.27803176, -1.28056252, -0.00253075, -0.01467937, -0.01721012, -0.02157692, -0.03878705) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00064023, -0.00000000, 0.00064023, -0.00769393, -0.00705369, -0.02588501, -0.03293870) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00193995, -0.00000000, -0.00193995, 0.00471154, 0.00277159, -0.01367781, -0.01090621) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( -0.54854752, 0.54854752, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( -0.00371521, 0.00000000, -0.00371521, -0.00318533, -0.00690054, -0.00575912, -0.01265966) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( 0.00305093, -0.00000000, 0.00305093, -0.00698539, -0.00393446, -0.04070954, -0.04464400) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -1.66800888, 1.66800888, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( -0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( 1.27803077, -1.28056154, -0.00253077, -0.01467931, -0.01721008, -0.02157656, -0.03878665) Wrote ZORA NMR data to ./cho_bp_props.zora_nmrgshift Wrote ZORA NMR data to ./cho_bp_props.zora_nmrgshift_AB - ==> nlist= 1 + ==> nlist= 1 xyz_EFG( 3)=( 17.70386351, 39.57818417, 56.69177966) - Grid integrated density: 14.999999996891 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 1, 1, 1)=( 0.07855984, 0.07855984) -zora-efg( 4, 3, 1, 2, 1)=( 0.06851743, 0.14707727) - Grid integrated density: 14.999999996891 +zora-efg( 4, 3, 1, 1, 1)=( 0.07855959, 0.07855959) +zora-efg( 4, 3, 1, 2, 1)=( 0.06851734, 0.14707692) + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 2, 1, 2)=( 0.25255534, 0.25255534) -zora-efg( 4, 3, 2, 2, 2)=( 0.23536377, 0.48791911) - Grid integrated density: 14.999999996891 +zora-efg( 4, 3, 2, 1, 2)=( 0.25255559, 0.25255559) +zora-efg( 4, 3, 2, 2, 2)=( 0.23536380, 0.48791939) + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 3, 1, 3)=( -0.33111519, -0.33111519) -zora-efg( 4, 3, 3, 2, 3)=( -0.30388120, -0.63499638) - Grid integrated density: 14.999999996891 +zora-efg( 4, 3, 3, 1, 3)=( -0.33111518, -0.33111518) +zora-efg( 4, 3, 3, 2, 3)=( -0.30388113, -0.63499631) + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 -zora-efg( 4, 3, 4, 1, 4)=( -0.42990652, -0.42990652) -zora-efg( 4, 3, 4, 2, 4)=( -0.40484042, -0.83474695) - Grid integrated density: 14.999999996891 +zora-efg( 4, 3, 4, 1, 4)=( -0.42990675, -0.42990675) +zora-efg( 4, 3, 4, 2, 4)=( -0.40484010, -0.83474685) + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 zora-efg( 4, 3, 5, 1, 5)=( 0.00000000, 0.00000000) zora-efg( 4, 3, 5, 2, 5)=( 0.00000000, 0.00000000) - Grid integrated density: 14.999999996891 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 zora-efg( 4, 3, 6, 1, 6)=( 0.00000000, 0.00000000) -zora-efg( 4, 3, 6, 2, 6)=( 0.00000000, 0.00000000) +zora-efg( 4, 3, 6, 2, 6)=( -0.00000000, -0.00000000) xyz_EFG( 3)=( 17.70386351, 39.57818417, 56.69177966) - Grid integrated density: 14.999999996891 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 1, 1, 7)=( 0.00001985, 0.00001985) zora-efg( 3, 3, 1, 2, 7)=( 0.00002067, 0.00004052) - Grid integrated density: 14.999999996891 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 2, 1, 8)=( 0.00004623, 0.00004623) zora-efg( 3, 3, 2, 2, 8)=( 0.00004345, 0.00008968) - Grid integrated density: 14.999999996891 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 3, 1, 9)=( -0.00006607, -0.00006607) zora-efg( 3, 3, 3, 2, 9)=( -0.00006412, -0.00013020) - Grid integrated density: 14.999999996891 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 4, 1, 10)=( -0.00008829, -0.00008829) zora-efg( 3, 3, 4, 2, 10)=( -0.00008639, -0.00017468) - Grid integrated density: 14.999999996891 + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 -zora-efg( 3, 3, 5, 1, 11)=( 0.00000000, 0.00000000) -zora-efg( 3, 3, 5, 2, 11)=( 0.00000000, 0.00000000) - Grid integrated density: 14.999999996891 +zora-efg( 3, 3, 5, 1, 11)=( -0.00000000, -0.00000000) +zora-efg( 3, 3, 5, 2, 11)=( 0.00000000, -0.00000000) + Grid integrated density: 14.999999997096 Requested integration accuracy: 0.10E-19 zora-efg( 3, 3, 6, 1, 12)=( 0.00000000, 0.00000000) -zora-efg( 3, 3, 6, 2, 12)=( 0.00000000, 0.00000000) +zora-efg( 3, 3, 6, 2, 12)=( -0.00000000, 0.00000000) Wrote ZORA EFGZ4 data to ./cho_bp_props.zora_efgz4 - Total DFT energy = -113.991306613258 - One electron energy = -206.953909031123 - Coulomb energy = 80.932059959797 - Exchange-Corr. energy = -14.299233950361 + Total DFT energy = -113.991306613400 + One electron energy = -206.953908816478 + Coulomb energy = 80.932059653519 + Exchange-Corr. energy = -14.299233858870 Nuclear repulsion energy = 26.329776408429 - Scaling correction = 0.038086869900 + Scaling correction = 0.038086868150 - Numeric. integr. density = 14.999999997352 - - Total iterative time = 92.4s + Numeric. integr. density = 14.999999997596 + Total iterative time = 25.9s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.884414D+01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.555790 2 O s 21 0.461813 2 O s - + Vector 2 Occ=1.000000D+00 E=-1.000388D+01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566175 1 C s 2 0.456010 1 C s - - Vector 3 Occ=1.000000D+00 E=-1.025006D+00 + 6 0.025495 1 C s + + Vector 3 Occ=1.000000D+00 E=-1.025005D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.516060 2 O s 29 0.333189 2 O s - 6 0.249845 1 C s 21 -0.175827 2 O s - - Vector 4 Occ=1.000000D+00 E=-5.576518D-01 + 25 0.516059 2 O s 29 0.333189 2 O s + 6 0.249846 1 C s 21 -0.175827 2 O s + 26 -0.116855 2 O px 7 0.115014 1 C px + 20 -0.111480 2 O s 3 0.098135 1 C px + 2 -0.095706 1 C s 22 -0.082302 2 O px + + Vector 4 Occ=1.000000D+00 E=-5.576516D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.403856 1 C s 10 0.272147 1 C s + 6 0.403856 1 C s 10 0.272148 1 C s 29 -0.273248 2 O s 25 -0.249315 2 O s - 40 0.199614 3 H s - - Vector 5 Occ=1.000000D+00 E=-4.473744D-01 + 40 0.199614 3 H s 39 0.147172 3 H s + 2 -0.139023 1 C s 26 -0.117876 2 O px + 8 0.099162 1 C py 1 -0.089840 1 C s + + Vector 5 Occ=1.000000D+00 E=-4.473737D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.288999 2 O px 29 0.272156 2 O s 22 0.209452 2 O px 30 0.209516 2 O px 25 0.194752 2 O s 7 -0.165147 1 C px - 27 0.163051 2 O py 8 0.158768 1 C py - - Vector 6 Occ=1.000000D+00 E=-3.967523D-01 + 27 0.163050 2 O py 8 0.158769 1 C py + 40 0.134952 3 H s 6 -0.125649 1 C s + + Vector 6 Occ=1.000000D+00 E=-3.967513D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.364999 2 O pz 32 0.295369 2 O pz - 24 0.250784 2 O pz 9 0.239651 1 C pz - 13 0.162321 1 C pz 5 0.158342 1 C pz - - Vector 7 Occ=1.000000D+00 E=-3.856349D-01 + 28 0.364997 2 O pz 32 0.295368 2 O pz + 24 0.250783 2 O pz 9 0.239653 1 C pz + 13 0.162322 1 C pz 5 0.158344 1 C pz + 16 0.071251 1 C dxz 35 -0.041023 2 O dxz + + Vector 7 Occ=1.000000D+00 E=-3.856342D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.304030 2 O py 31 0.245849 2 O py - 23 0.210331 2 O py 10 -0.191534 1 C s - 7 0.184609 1 C px 26 -0.168604 2 O px - 8 0.166089 1 C py - - Vector 8 Occ=1.000000D+00 E=-1.782001D-01 + 27 0.304028 2 O py 31 0.245848 2 O py + 23 0.210329 2 O py 10 -0.191534 1 C s + 7 0.184610 1 C px 26 -0.168605 2 O px + 8 0.166091 1 C py 30 -0.133025 2 O px + 3 0.131794 1 C px 12 0.127072 1 C py + + Vector 8 Occ=1.000000D+00 E=-1.782000D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.527127 1 C s 31 0.339918 2 O py - 27 0.285306 2 O py 40 -0.285688 3 H s - 8 -0.254270 1 C py 12 -0.226218 1 C py - 41 -0.225923 3 H s 23 0.204059 2 O py - 6 0.189930 1 C s 4 -0.166073 1 C py - - Vector 9 Occ=0.000000D+00 E=-9.292849D-02 + 10 0.527126 1 C s 31 0.339920 2 O py + 27 0.285307 2 O py 40 -0.285688 3 H s + 8 -0.254269 1 C py 12 -0.226216 1 C py + 41 -0.225924 3 H s 23 0.204060 2 O py + 6 0.189929 1 C s 4 -0.166073 1 C py + + Vector 9 Occ=0.000000D+00 E=-9.292846D-02 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.538294 1 C pz 32 -0.422351 2 O pz - 9 0.388750 1 C pz 28 -0.284513 2 O pz - 5 0.243035 1 C pz 24 -0.207747 2 O pz - - Vector 10 Occ=0.000000D+00 E= 4.479949D-02 + 13 0.538292 1 C pz 32 -0.422353 2 O pz + 9 0.388749 1 C pz 28 -0.284514 2 O pz + 5 0.243034 1 C pz 24 -0.207748 2 O pz + 16 -0.047660 1 C dxz 44 0.031888 3 H pz + + Vector 10 Occ=0.000000D+00 E= 4.479956D-02 MO Center= 9.2D+00, 2.1D+01, 3.0D+01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.835713 3 H s 10 -1.207325 1 C s - 12 -0.669561 1 C py 11 0.289015 1 C px + 41 1.835712 3 H s 10 -1.207325 1 C s + 12 -0.669561 1 C py 11 0.289014 1 C px 8 -0.205321 1 C py 31 0.203331 2 O py 6 -0.193929 1 C s 4 -0.152682 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.648237D-01 + 27 0.073627 2 O py 2 0.072935 1 C s + + Vector 11 Occ=0.000000D+00 E= 1.648238D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.812970 2 O s 10 1.667327 1 C s - 11 1.632298 1 C px 30 0.653292 2 O px - 41 0.232456 3 H s 25 -0.218955 2 O s - 40 -0.201603 3 H s - - Vector 12 Occ=0.000000D+00 E= 3.118259D-01 + 29 -1.812971 2 O s 10 1.667326 1 C s + 11 1.632299 1 C px 30 0.653292 2 O px + 41 0.232456 3 H s 25 -0.218954 2 O s + 40 -0.201601 3 H s 7 0.121873 1 C px + 26 0.092512 2 O px 21 0.087596 2 O s + + Vector 12 Occ=0.000000D+00 E= 3.118257D-01 MO Center= 9.5D+00, 2.0D+01, 3.0D+01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.614288 3 H s 11 0.754289 1 C px - 41 -0.616336 3 H s 10 -0.604017 1 C s - 12 -0.553560 1 C py 8 -0.444084 1 C py - 29 -0.273988 2 O s 31 0.221736 2 O py - 4 -0.161385 1 C py - - Vector 13 Occ=0.000000D+00 E= 3.498462D-01 + 40 1.614285 3 H s 11 0.754288 1 C px + 41 -0.616335 3 H s 10 -0.604022 1 C s + 12 -0.553552 1 C py 8 -0.444087 1 C py + 29 -0.273986 2 O s 31 0.221736 2 O py + 4 -0.161386 1 C py 39 0.146356 3 H s + + Vector 13 Occ=0.000000D+00 E= 3.498458D-01 MO Center= 9.9D+00, 1.9D+01, 3.0D+01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.367738 1 C py 8 -0.618062 1 C py - 40 -0.538845 3 H s 6 0.510049 1 C s - 10 -0.471676 1 C s 7 -0.250347 1 C px - 4 -0.175914 1 C py 31 -0.157752 2 O py - 29 0.154797 2 O s - - Vector 14 Occ=0.000000D+00 E= 3.532697D-01 + 12 1.367740 1 C py 8 -0.618059 1 C py + 40 -0.538855 3 H s 6 0.510050 1 C s + 10 -0.471677 1 C s 7 -0.250348 1 C px + 4 -0.175913 1 C py 31 -0.157754 2 O py + 29 0.154800 2 O s 19 0.097083 1 C dzz + + Vector 14 Occ=0.000000D+00 E= 3.532692D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.214221 1 C pz 9 -0.841642 1 C pz - 5 -0.245396 1 C pz - + 13 1.214222 1 C pz 9 -0.841641 1 C pz + 5 -0.245396 1 C pz 32 -0.071205 2 O pz + 16 -0.062295 1 C dxz 28 -0.038019 2 O pz + 35 0.037653 2 O dxz + Vector 15 Occ=0.000000D+00 E= 5.143393D-01 MO Center= 9.5D+00, 2.1D+01, 3.0D+01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.214519 1 C s 41 -1.982831 3 H s - 12 1.354676 1 C py 6 -1.330762 1 C s - 11 -0.752171 1 C px 8 -0.404912 1 C py - 7 0.245650 1 C px 19 -0.222878 1 C dzz - 17 -0.214313 1 C dyy 29 -0.202543 2 O s - - Vector 16 Occ=0.000000D+00 E= 5.570520D-01 + 10 3.214520 1 C s 41 -1.982833 3 H s + 12 1.354679 1 C py 6 -1.330759 1 C s + 11 -0.752173 1 C px 8 -0.404913 1 C py + 7 0.245652 1 C px 19 -0.222877 1 C dzz + 17 -0.214312 1 C dyy 29 -0.202545 2 O s + + Vector 16 Occ=0.000000D+00 E= 5.570522D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.009299 1 C px 30 0.943126 2 O px - 11 -0.763259 1 C px 6 0.737672 1 C s - 41 -0.389083 3 H s 3 0.316044 1 C px - 10 0.281003 1 C s 29 -0.253460 2 O s - 12 0.242136 1 C py 25 -0.229487 2 O s - - Vector 17 Occ=0.000000D+00 E= 6.666195D-01 + 7 1.009298 1 C px 30 0.943126 2 O px + 11 -0.763256 1 C px 6 0.737676 1 C s + 41 -0.389077 3 H s 3 0.316044 1 C px + 10 0.280994 1 C s 29 -0.253460 2 O s + 12 0.242132 1 C py 25 -0.229487 2 O s + + Vector 17 Occ=0.000000D+00 E= 6.666202D-01 MO Center= 1.2D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.537832 2 O px 10 0.733908 1 C s - 29 -0.679026 2 O s 26 -0.628118 2 O px - 11 0.399434 1 C px 14 0.319459 1 C dxx - 6 0.312351 1 C s 22 -0.256618 2 O px - 25 -0.176659 2 O s - - Vector 18 Occ=0.000000D+00 E= 7.540631D-01 + 30 1.537833 2 O px 10 0.733909 1 C s + 29 -0.679027 2 O s 26 -0.628118 2 O px + 11 0.399435 1 C px 14 0.319459 1 C dxx + 6 0.312352 1 C s 22 -0.256618 2 O px + 25 -0.176660 2 O s 7 0.132163 1 C px + + Vector 18 Occ=0.000000D+00 E= 7.540642D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.387441 2 O pz 28 -0.782395 2 O pz - 13 -0.535505 1 C pz 24 -0.257318 2 O pz - - + 13 -0.535504 1 C pz 24 -0.257318 2 O pz + 44 -0.085590 3 H pz 16 -0.083487 1 C dxz + 5 0.063718 1 C pz 18 -0.042148 1 C dyz + 35 0.036680 2 O dxz + + Vector 19 Occ=0.000000D+00 E= 7.843197D-01 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.536915 2 O py 12 -1.093748 1 C py + 10 -0.834645 1 C s 27 -0.750709 2 O py + 41 0.466624 3 H s 40 0.366424 3 H s + 11 0.259818 1 C px 23 -0.236130 2 O py + 6 0.194122 1 C s 15 -0.164374 1 C dxy + + Vector 20 Occ=0.000000D+00 E= 1.014917D+00 + MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.113370 1 C dyz 44 0.554730 3 H pz + 16 -0.324420 1 C dxz 13 -0.299389 1 C pz + 32 0.299064 2 O pz 37 0.075989 2 O dyz + 35 0.054011 2 O dxz 28 -0.053063 2 O pz + 9 -0.026181 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.095886D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.007897 2 O s 10 -1.770072 1 C s + 30 -1.168232 2 O px 25 -1.082077 2 O s + 11 -0.714670 1 C px 15 -0.571591 1 C dxy + 7 -0.383181 1 C px 42 -0.379193 3 H px + 19 0.297609 1 C dzz 31 0.294576 2 O py + + Vector 22 Occ=0.000000D+00 E= 1.155064D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.507627 2 O s 10 -1.613110 1 C s + 11 -1.332411 1 C px 30 -1.066140 2 O px + 25 -1.058480 2 O s 15 0.606194 1 C dxy + 17 0.493988 1 C dyy 7 -0.457924 1 C px + 19 -0.387843 1 C dzz 6 -0.335429 1 C s + + Vector 23 Occ=0.000000D+00 E= 1.280058D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.564425 1 C dxz 18 0.748804 1 C dyz + 32 -0.363500 2 O pz 13 0.296341 1 C pz + 35 -0.217794 2 O dxz 44 -0.157716 3 H pz + 28 -0.107836 2 O pz 37 0.070477 2 O dyz + 24 -0.065242 2 O pz + + Vector 24 Occ=0.000000D+00 E= 1.378962D+00 + MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.395122 3 H s 15 1.198448 1 C dxy + 10 -0.832068 1 C s 12 -0.590908 1 C py + 19 0.556044 1 C dzz 17 -0.473344 1 C dyy + 29 0.392313 2 O s 39 -0.328570 3 H s + 11 0.225131 1 C px 41 -0.225520 3 H s + + Vector 25 Occ=0.000000D+00 E= 1.519195D+00 + MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.517516 2 O s 10 -1.142185 1 C s + 11 -0.867608 1 C px 19 0.710277 1 C dzz + 15 -0.705063 1 C dxy 42 0.600705 3 H px + 14 -0.478307 1 C dxx 43 0.419301 3 H py + 26 -0.355033 2 O px 12 -0.263567 1 C py + + Vector 26 Occ=0.000000D+00 E= 1.685080D+00 + MO Center= 9.7D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.198656 1 C dyz 44 -0.954964 3 H pz + 16 -0.809040 1 C dxz 13 0.246821 1 C pz + 37 0.200929 2 O dyz 35 0.140079 2 O dxz + 5 0.124025 1 C pz 28 0.108969 2 O pz + 32 -0.073566 2 O pz 24 0.053982 2 O pz + + Vector 27 Occ=0.000000D+00 E= 1.956236D+00 + MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.965495 1 C dxx 17 -0.918740 1 C dyy + 25 -0.633339 2 O s 42 0.540917 3 H px + 19 -0.535114 1 C dzz 26 0.526927 2 O px + 30 -0.441580 2 O px 29 0.421575 2 O s + 43 0.408288 3 H py 15 -0.326492 1 C dxy + + Vector 28 Occ=0.000000D+00 E= 2.107608D+00 + MO Center= 9.7D+00, 2.1D+01, 3.0D+01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.607126 3 H s 39 -1.248173 3 H s + 41 -0.914466 3 H s 10 0.619556 1 C s + 8 -0.601953 1 C py 4 0.525574 1 C py + 7 0.452463 1 C px 15 -0.408995 1 C dxy + 34 0.327453 2 O dxy 19 -0.281221 1 C dzz + + Vector 29 Occ=0.000000D+00 E= 2.324279D+00 + MO Center= 9.6D+00, 2.1D+01, 3.0D+01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 2.687036 3 H s 43 -1.352066 3 H py + 10 -1.105613 1 C s 15 1.071223 1 C dxy + 42 0.917367 3 H px 12 -0.860331 1 C py + 39 -0.670479 3 H s 7 0.655053 1 C px + 6 -0.631093 1 C s 17 -0.583430 1 C dyy + + Vector 30 Occ=0.000000D+00 E= 2.455512D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.390924 1 C pz 5 -1.261296 1 C pz + 13 -0.573547 1 C pz 35 -0.321497 2 O dxz + 16 -0.288338 1 C dxz 44 -0.171403 3 H pz + 37 0.123152 2 O dyz 18 0.107041 1 C dyz + 32 0.102094 2 O pz 28 -0.049940 2 O pz + + Vector 31 Occ=0.000000D+00 E= 2.501137D+00 + MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.299133 1 C s 10 1.185722 1 C s + 8 1.101032 1 C py 19 -0.898128 1 C dzz + 4 -0.806807 1 C py 14 -0.728197 1 C dxx + 17 -0.615556 1 C dyy 3 -0.560577 1 C px + 7 0.543207 1 C px 15 -0.479783 1 C dxy + + Vector 32 Occ=0.000000D+00 E= 2.699741D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.805445 2 O dyy 38 0.794882 2 O dzz + 10 0.744977 1 C s 19 -0.601675 1 C dzz + 6 0.589530 1 C s 14 -0.504451 1 C dxx + 12 0.334467 1 C py 41 -0.277387 3 H s + 8 -0.246066 1 C py 7 0.241145 1 C px + + Vector 33 Occ=0.000000D+00 E= 2.711567D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.722071 2 O dyz 18 -0.419199 1 C dyz + 44 0.144391 3 H pz 9 -0.107260 1 C pz + 5 0.082187 1 C pz 16 0.072836 1 C dxz + + Vector 34 Occ=0.000000D+00 E= 2.995540D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.097522 1 C dxx 7 1.507436 1 C px + 6 -1.219858 1 C s 17 1.188473 1 C dyy + 29 -1.170559 2 O s 3 -0.816461 1 C px + 19 0.775498 1 C dzz 8 0.756816 1 C py + 26 0.740525 2 O px 30 0.668054 2 O px + + Vector 35 Occ=0.000000D+00 E= 3.192464D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.857544 2 O dxz 16 0.986469 1 C dxz + 9 0.608982 1 C pz 32 -0.338211 2 O pz + 5 -0.327141 1 C pz 24 -0.064094 2 O pz + 13 -0.041411 1 C pz 44 0.034903 3 H pz + 18 -0.028059 1 C dyz + + Vector 36 Occ=0.000000D+00 E= 3.243321D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.584742 2 O dxy 8 1.327291 1 C py + 40 -0.814845 3 H s 7 -0.654869 1 C px + 17 0.607252 1 C dyy 4 -0.583975 1 C py + 42 -0.514343 3 H px 43 0.388054 3 H py + 29 -0.375788 2 O s 3 0.352851 1 C px + + Vector 37 Occ=0.000000D+00 E= 3.366462D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.609503 1 C dxy 8 -1.063997 1 C py + 40 0.962824 3 H s 17 -0.935604 1 C dyy + 43 -0.937387 3 H py 29 0.914683 2 O s + 34 0.915969 2 O dxy 7 0.773379 1 C px + 14 -0.680842 1 C dxx 33 0.599359 2 O dxx + + Vector 38 Occ=0.000000D+00 E= 3.594710D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.463585 1 C px 29 -2.217385 2 O s + 30 1.343587 2 O px 10 1.178290 1 C s + 33 -1.050545 2 O dxx 15 0.962336 1 C dxy + 8 -0.950811 1 C py 14 0.906069 1 C dxx + 17 -0.759836 1 C dyy 40 0.761506 3 H s + + Vector 39 Occ=0.000000D+00 E= 4.661688D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.467540 2 O pz 24 -1.264155 2 O pz + 32 -0.618337 2 O pz 16 -0.256926 1 C dxz + 13 0.211779 1 C pz 9 -0.161899 1 C pz + 35 -0.125762 2 O dxz 5 0.073381 1 C pz + 44 -0.044694 3 H pz 18 0.030436 1 C dyz + + Vector 40 Occ=0.000000D+00 E= 4.709962D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.502714 2 O py 23 -1.262105 2 O py + 31 -0.681444 2 O py 15 -0.477156 1 C dxy + 12 0.394336 1 C py 40 -0.341001 3 H s + 10 0.282298 1 C s 34 -0.181660 2 O dxy + 43 0.152106 3 H py 11 -0.126983 1 C px + + Vector 41 Occ=0.000000D+00 E= 5.224426D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.042426 2 O s 26 -1.821275 2 O px + 7 -1.286773 1 C px 25 1.218896 2 O s + 22 1.108924 2 O px 14 -0.914936 1 C dxx + 36 -0.869712 2 O dyy 38 -0.856837 2 O dzz + 10 -0.784114 1 C s 11 -0.430935 1 C px + + Vector 42 Occ=0.000000D+00 E= 6.235872D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.100216 2 O s 33 -1.908426 2 O dxx + 26 1.409842 2 O px 38 -1.324999 2 O dzz + 36 -1.298752 2 O dyy 7 1.219799 1 C px + 14 0.966092 1 C dxx 29 0.755972 2 O s + 22 -0.625004 2 O px 21 -0.610262 2 O s + + Vector 43 Occ=0.000000D+00 E= 2.590515D+01 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.556167 1 C s 1 -2.107234 1 C s + 6 -1.130301 1 C s 17 0.645163 1 C dyy + 14 0.627720 1 C dxx 19 0.577433 1 C dzz + 10 -0.386685 1 C s 41 0.187212 3 H s + 40 -0.136192 3 H s 8 0.122948 1 C py + + Vector 44 Occ=0.000000D+00 E= 5.451447D+01 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.716115 2 O s 20 -2.320035 2 O s + 25 -1.094931 2 O s 33 0.612537 2 O dxx + 36 0.561636 2 O dyy 38 0.564228 2 O dzz + 29 -0.424126 2 O s 10 0.191793 1 C s + 26 -0.132563 2 O px 7 -0.127476 1 C px + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.883664D+01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.556003 2 O s 21 0.461881 2 O s - - Vector 2 Occ=1.000000D+00 E=-9.995728D+00 + + Vector 2 Occ=1.000000D+00 E=-9.995727D+00 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.566394 1 C s 2 0.456276 1 C s - + Vector 3 Occ=1.000000D+00 E=-1.012760D+00 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.506988 2 O s 29 0.332389 2 O s + 25 0.506989 2 O s 29 0.332390 2 O s 6 0.247841 1 C s 21 -0.173968 2 O s - - Vector 4 Occ=1.000000D+00 E=-5.376140D-01 + 7 0.120729 1 C px 26 -0.117628 2 O px + 20 -0.110524 2 O s 3 0.099381 1 C px + 2 -0.095278 1 C s 22 -0.083538 2 O px + + Vector 4 Occ=1.000000D+00 E=-5.376135D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.391102 1 C s 29 -0.282539 2 O s - 10 0.270737 1 C s 25 -0.253137 2 O s - 40 0.182465 3 H s - - Vector 5 Occ=1.000000D+00 E=-4.299957D-01 + 10 0.270737 1 C s 25 -0.253136 2 O s + 40 0.182465 3 H s 39 0.139471 3 H s + 2 -0.135343 1 C s 26 -0.127256 2 O px + 8 0.124324 1 C py 22 -0.093667 2 O px + + Vector 5 Occ=1.000000D+00 E=-4.299953D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.305430 2 O px 29 0.278298 2 O s 30 0.230899 2 O px 22 0.223363 2 O px 25 0.197655 2 O s 7 -0.195909 1 C px - - Vector 6 Occ=1.000000D+00 E=-3.891085D-01 + 3 -0.144422 1 C px 8 0.135657 1 C py + 40 0.131292 3 H s 27 0.114424 2 O py + + Vector 6 Occ=1.000000D+00 E=-3.891082D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.366474 2 O pz 32 0.303711 2 O pz - 24 0.252618 2 O pz 9 0.230873 1 C pz - 13 0.158092 1 C pz 5 0.153926 1 C pz - - Vector 7 Occ=1.000000D+00 E=-3.500550D-01 + 28 0.366475 2 O pz 32 0.303711 2 O pz + 24 0.252618 2 O pz 9 0.230872 1 C pz + 13 0.158092 1 C pz 5 0.153925 1 C pz + 16 0.078300 1 C dxz 35 -0.041117 2 O dxz + + Vector 7 Occ=1.000000D+00 E=-3.500546D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.329928 2 O py 31 0.291920 2 O py 23 0.230595 2 O py 10 -0.193763 1 C s - 8 0.151483 1 C py - - Vector 8 Occ=0.000000D+00 E=-1.170747D-01 + 8 0.151483 1 C py 7 0.142768 1 C px + 6 -0.136259 1 C s 12 0.130170 1 C py + 26 -0.119109 2 O px 4 0.109462 1 C py + + Vector 8 Occ=0.000000D+00 E=-1.170744D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.617523 1 C s 31 0.335293 2 O py - 40 -0.290592 3 H s 27 0.261807 2 O py - 41 -0.259385 3 H s 12 -0.248348 1 C py - 8 -0.238781 1 C py 6 0.185402 1 C s - 23 0.186242 2 O py 11 -0.170660 1 C px - - Vector 9 Occ=0.000000D+00 E=-7.649757D-02 + 40 -0.290592 3 H s 27 0.261806 2 O py + 41 -0.259386 3 H s 12 -0.248348 1 C py + 8 -0.238780 1 C py 6 0.185401 1 C s + 23 0.186242 2 O py 11 -0.170661 1 C px + + Vector 9 Occ=0.000000D+00 E=-7.649698D-02 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.551323 1 C pz 32 -0.421261 2 O pz + 13 0.551324 1 C pz 32 -0.421260 2 O pz 9 0.385089 1 C pz 28 -0.280327 2 O pz 5 0.244322 1 C pz 24 -0.204318 2 O pz - - Vector 10 Occ=0.000000D+00 E= 6.155986D-02 + 18 0.036256 1 C dyz 16 -0.034537 1 C dxz + 44 0.031606 3 H pz + + Vector 10 Occ=0.000000D+00 E= 6.156001D-02 MO Center= 9.2D+00, 2.1D+01, 3.0D+01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.858477 3 H s 10 -1.177547 1 C s - 12 -0.650719 1 C py 11 0.263135 1 C px - 31 0.200649 2 O py 6 -0.194624 1 C s - 8 -0.194602 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.737369D-01 + 41 1.858478 3 H s 10 -1.177547 1 C s + 12 -0.650720 1 C py 11 0.263134 1 C px + 31 0.200649 2 O py 6 -0.194623 1 C s + 8 -0.194602 1 C py 4 -0.149134 1 C py + 30 -0.074344 2 O px 27 0.072414 2 O py + + Vector 11 Occ=0.000000D+00 E= 1.737372D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.815171 2 O s 10 1.698741 1 C s - 11 1.630300 1 C px 30 0.647427 2 O px - 40 -0.230406 3 H s 41 0.230331 3 H s - 25 -0.218986 2 O s - - Vector 12 Occ=0.000000D+00 E= 3.394729D-01 + 29 -1.815172 2 O s 10 1.698740 1 C s + 11 1.630302 1 C px 30 0.647427 2 O px + 40 -0.230404 3 H s 41 0.230331 3 H s + 25 -0.218986 2 O s 7 0.112166 1 C px + 21 0.087353 2 O s 26 0.087780 2 O px + + Vector 12 Occ=0.000000D+00 E= 3.394731D-01 MO Center= 9.6D+00, 2.0D+01, 3.0D+01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.711606 3 H s 12 -0.877758 1 C py - 11 0.815596 1 C px 10 -0.586165 1 C s - 41 -0.485404 3 H s 29 -0.321936 2 O s - 8 -0.314545 1 C py 31 0.269449 2 O py - 27 0.159771 2 O py - - Vector 13 Occ=0.000000D+00 E= 3.643886D-01 + 40 1.711607 3 H s 12 -0.877760 1 C py + 11 0.815595 1 C px 10 -0.586169 1 C s + 41 -0.485402 3 H s 29 -0.321934 2 O s + 8 -0.314544 1 C py 31 0.269449 2 O py + 27 0.159771 2 O py 39 0.143590 3 H s + + Vector 13 Occ=0.000000D+00 E= 3.643893D-01 MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.205719 1 C pz 9 -0.845859 1 C pz - 5 -0.245517 1 C pz - - Vector 14 Occ=0.000000D+00 E= 3.877910D-01 + 5 -0.245517 1 C pz 16 -0.072602 1 C dxz + 32 -0.056584 2 O pz 28 -0.043333 2 O pz + 35 0.038779 2 O dxz + + Vector 14 Occ=0.000000D+00 E= 3.877913D-01 MO Center= 9.9D+00, 1.9D+01, 3.0D+01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.286448 1 C py 8 -0.730916 1 C py - 6 0.468052 1 C s 10 -0.373343 1 C s - 41 -0.241492 3 H s 40 -0.222105 3 H s - 4 -0.211997 1 C py 7 -0.204474 1 C px - - Vector 15 Occ=0.000000D+00 E= 5.277330D-01 + 12 1.286446 1 C py 8 -0.730916 1 C py + 6 0.468053 1 C s 10 -0.373347 1 C s + 41 -0.241490 3 H s 40 -0.222103 3 H s + 4 -0.211998 1 C py 7 -0.204474 1 C px + 15 -0.093799 1 C dxy 19 0.093736 1 C dzz + + Vector 15 Occ=0.000000D+00 E= 5.277333D-01 MO Center= 9.5D+00, 2.1D+01, 3.0D+01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.196481 1 C s 41 -1.967798 3 H s - 6 -1.401006 1 C s 12 1.267512 1 C py - 11 -0.718740 1 C px 8 -0.366635 1 C py - 19 -0.240973 1 C dzz 17 -0.226563 1 C dyy - 7 0.209215 1 C px 14 -0.205601 1 C dxx - - Vector 16 Occ=0.000000D+00 E= 5.694035D-01 + 10 3.196483 1 C s 41 -1.967802 3 H s + 6 -1.401001 1 C s 12 1.267514 1 C py + 11 -0.718745 1 C px 8 -0.366637 1 C py + 19 -0.240972 1 C dzz 17 -0.226562 1 C dyy + 7 0.209222 1 C px 14 -0.205601 1 C dxx + + Vector 16 Occ=0.000000D+00 E= 5.694041D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.045142 1 C px 30 1.034820 2 O px - 11 -0.735117 1 C px 6 0.672943 1 C s - 10 0.503726 1 C s 41 -0.488407 3 H s - 29 -0.357314 2 O s 3 0.315705 1 C px - 12 0.259927 1 C py 25 -0.233586 2 O s - - Vector 17 Occ=0.000000D+00 E= 6.747997D-01 + 7 1.045140 1 C px 30 1.034819 2 O px + 11 -0.735112 1 C px 6 0.672953 1 C s + 10 0.503703 1 C s 41 -0.488393 3 H s + 29 -0.357313 2 O s 3 0.315705 1 C px + 12 0.259919 1 C py 25 -0.233586 2 O s + + Vector 17 Occ=0.000000D+00 E= 6.748001D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.497810 2 O px 10 0.752132 1 C s - 29 -0.671676 2 O s 26 -0.642440 2 O px - 11 0.411149 1 C px 14 0.313517 1 C dxx - 6 0.273215 1 C s 22 -0.264123 2 O px - 25 -0.157212 2 O s - - Vector 18 Occ=0.000000D+00 E= 7.585051D-01 + 29 -0.671675 2 O s 26 -0.642440 2 O px + 11 0.411148 1 C px 14 0.313517 1 C dxx + 6 0.273214 1 C s 22 -0.264123 2 O px + 25 -0.157212 2 O s 40 -0.112726 3 H s + + Vector 18 Occ=0.000000D+00 E= 7.585052D-01 MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.389686 2 O pz 28 -0.784338 2 O pz 13 -0.549108 1 C pz 24 -0.257536 2 O pz - + 16 -0.084547 1 C dxz 44 -0.079268 3 H pz + 5 0.065100 1 C pz 18 -0.038198 1 C dyz + 35 0.036428 2 O dxz + + Vector 19 Occ=0.000000D+00 E= 8.056176D-01 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.537222 2 O py 12 -1.093922 1 C py + 10 -0.784048 1 C s 27 -0.760830 2 O py + 41 0.451939 3 H s 40 0.358559 3 H s + 11 0.255277 1 C px 23 -0.236671 2 O py + 15 -0.184923 1 C dxy 6 0.178990 1 C s + + Vector 20 Occ=0.000000D+00 E= 1.039798D+00 + MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.085897 1 C dyz 44 0.550478 3 H pz + 16 -0.419338 1 C dxz 32 0.310789 2 O pz + 13 -0.307007 1 C pz 37 0.075179 2 O dyz + 35 0.065826 2 O dxz 28 -0.040116 2 O pz + 5 -0.031768 1 C pz 9 -0.030062 1 C pz + + Vector 21 Occ=0.000000D+00 E= 1.118388D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.762015 2 O s 10 -2.110701 1 C s + 30 -1.377577 2 O px 25 -1.308543 2 O s + 11 -1.014977 1 C px 7 -0.469669 1 C px + 15 -0.385166 1 C dxy 14 -0.312704 1 C dxx + 42 -0.306180 3 H px 6 -0.264191 1 C s + + Vector 22 Occ=0.000000D+00 E= 1.182663D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.706430 2 O s 10 -1.174100 1 C s + 11 -1.134104 1 C px 25 -0.771363 2 O s + 30 -0.758143 2 O px 15 0.689922 1 C dxy + 17 0.541279 1 C dyy 19 -0.440214 1 C dzz + 7 -0.355646 1 C px 42 0.332137 3 H px + + Vector 23 Occ=0.000000D+00 E= 1.309010D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.553679 1 C dxz 18 0.786696 1 C dyz + 32 -0.340903 2 O pz 13 0.273659 1 C pz + 35 -0.221799 2 O dxz 44 -0.112697 3 H pz + 28 -0.111853 2 O pz 37 0.077090 2 O dyz + 24 -0.066254 2 O pz 5 -0.036254 1 C pz + + Vector 24 Occ=0.000000D+00 E= 1.405186D+00 + MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.394438 3 H s 15 1.206345 1 C dxy + 10 -0.858139 1 C s 12 -0.596795 1 C py + 19 0.575006 1 C dzz 17 -0.463819 1 C dyy + 29 0.399580 2 O s 39 -0.319713 3 H s + 27 -0.215952 2 O py 31 0.216154 2 O py + + Vector 25 Occ=0.000000D+00 E= 1.544654D+00 + MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.444623 2 O s 10 -1.081118 1 C s + 11 -0.853283 1 C px 15 -0.739882 1 C dxy + 19 0.715245 1 C dzz 42 0.584083 3 H px + 14 -0.494705 1 C dxx 43 0.406205 3 H py + 26 -0.362832 2 O px 12 -0.238228 1 C py + + Vector 26 Occ=0.000000D+00 E= 1.711927D+00 + MO Center= 9.7D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.198298 1 C dyz 44 -0.963291 3 H pz + 16 -0.775729 1 C dxz 13 0.252489 1 C pz + 37 0.203535 2 O dyz 35 0.139538 2 O dxz + 5 0.124862 1 C pz 28 0.105367 2 O pz + 32 -0.078438 2 O pz 24 0.053285 2 O pz + + Vector 27 Occ=0.000000D+00 E= 1.991469D+00 + MO Center= 9.9D+00, 2.0D+01, 3.0D+01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.940795 1 C dxx 17 -0.935235 1 C dyy + 25 -0.627655 2 O s 42 0.554417 3 H px + 19 -0.518185 1 C dzz 26 0.509131 2 O px + 29 0.449167 2 O s 30 -0.444898 2 O px + 43 0.414616 3 H py 15 -0.319289 1 C dxy + + Vector 28 Occ=0.000000D+00 E= 2.140069D+00 + MO Center= 9.7D+00, 2.1D+01, 3.0D+01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.557682 3 H s 39 -1.231671 3 H s + 41 -0.913390 3 H s 10 0.655014 1 C s + 8 -0.593905 1 C py 4 0.536760 1 C py + 7 0.460918 1 C px 15 -0.409877 1 C dxy + 34 0.326036 2 O dxy 19 -0.292550 1 C dzz + + Vector 29 Occ=0.000000D+00 E= 2.355947D+00 + MO Center= 9.6D+00, 2.1D+01, 3.0D+01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 2.696853 3 H s 43 -1.349108 3 H py + 10 -1.129366 1 C s 15 1.058907 1 C dxy + 42 0.922339 3 H px 12 -0.846367 1 C py + 39 -0.696174 3 H s 6 -0.674077 1 C s + 7 0.639344 1 C px 8 -0.580841 1 C py + + Vector 30 Occ=0.000000D+00 E= 2.469745D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.390786 1 C pz 5 -1.260665 1 C pz + 13 -0.572133 1 C pz 35 -0.321611 2 O dxz + 16 -0.300476 1 C dxz 44 -0.175832 3 H pz + 37 0.116456 2 O dyz 32 0.102721 2 O pz + 18 0.100157 1 C dyz 28 -0.048933 2 O pz + + Vector 31 Occ=0.000000D+00 E= 2.560641D+00 + MO Center= 9.8D+00, 2.0D+01, 3.0D+01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.264795 1 C s 10 1.106432 1 C s + 8 1.075479 1 C py 19 -0.867055 1 C dzz + 4 -0.824752 1 C py 14 -0.727532 1 C dxx + 17 -0.644519 1 C dyy 3 -0.552191 1 C px + 7 0.547890 1 C px 15 -0.453817 1 C dxy + + Vector 32 Occ=0.000000D+00 E= 2.722235D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.797095 2 O dzz 36 -0.792317 2 O dyy + 10 0.780561 1 C s 6 0.651435 1 C s + 19 -0.637081 1 C dzz 14 -0.544432 1 C dxx + 12 0.330118 1 C py 41 -0.286496 3 H s + 17 -0.274002 1 C dyy 7 0.250706 1 C px + + Vector 33 Occ=0.000000D+00 E= 2.735413D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.721832 2 O dyz 18 -0.422704 1 C dyz + 44 0.145104 3 H pz 9 -0.106514 1 C pz + 5 0.081163 1 C pz 16 0.059172 1 C dxz + + Vector 34 Occ=0.000000D+00 E= 3.009350D+00 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.092600 1 C dxx 7 1.541430 1 C px + 6 -1.201002 1 C s 29 -1.184259 2 O s + 17 1.157651 1 C dyy 3 -0.832319 1 C px + 19 0.757185 1 C dzz 26 0.747229 2 O px + 8 0.741384 1 C py 30 0.673260 2 O px + + Vector 35 Occ=0.000000D+00 E= 3.198111D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.856637 2 O dxz 16 0.990627 1 C dxz + 9 0.608599 1 C pz 32 -0.338318 2 O pz + 5 -0.328032 1 C pz 24 -0.064587 2 O pz + 13 -0.041502 1 C pz 44 0.037422 3 H pz + 18 -0.032044 1 C dyz + + Vector 36 Occ=0.000000D+00 E= 3.263018D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.532122 2 O dxy 8 1.388974 1 C py + 40 -0.873055 3 H s 7 -0.690561 1 C px + 17 0.655538 1 C dyy 4 -0.605710 1 C py + 42 -0.546891 3 H px 43 0.445044 3 H py + 29 -0.437331 2 O s 3 0.379718 1 C px + + Vector 37 Occ=0.000000D+00 E= 3.388428D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.624221 1 C dxy 34 0.996573 2 O dxy + 8 -0.985396 1 C py 29 0.946820 2 O s + 40 0.912832 3 H s 43 -0.915217 3 H py + 17 -0.897749 1 C dyy 14 -0.714547 1 C dxx + 7 0.669612 1 C px 33 0.609575 2 O dxx + + Vector 38 Occ=0.000000D+00 E= 3.607952D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.459559 1 C px 29 -2.188825 2 O s + 30 1.324628 2 O px 10 1.170512 1 C s + 33 -1.036579 2 O dxx 15 0.996109 1 C dxy + 8 -0.975140 1 C py 14 0.878714 1 C dxx + 17 -0.789424 1 C dyy 40 0.784773 3 H s + + Vector 39 Occ=0.000000D+00 E= 4.667932D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.467203 2 O pz 24 -1.264269 2 O pz + 32 -0.617759 2 O pz 16 -0.258074 1 C dxz + 13 0.211989 1 C pz 9 -0.162150 1 C pz + 35 -0.125876 2 O dxz 5 0.073505 1 C pz + 44 -0.045233 3 H pz 18 0.030940 1 C dyz + + Vector 40 Occ=0.000000D+00 E= 4.747616D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.500148 2 O py 23 -1.263698 2 O py + 31 -0.678517 2 O py 15 -0.480447 1 C dxy + 12 0.393202 1 C py 40 -0.343118 3 H s + 10 0.274052 1 C s 34 -0.179562 2 O dxy + 43 0.154548 3 H py 11 -0.129856 1 C px + + Vector 41 Occ=0.000000D+00 E= 5.235817D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.040724 2 O s 26 -1.826423 2 O px + 7 -1.291462 1 C px 25 1.212923 2 O s + 22 1.110780 2 O px 14 -0.919687 1 C dxx + 36 -0.867325 2 O dyy 38 -0.851703 2 O dzz + 10 -0.786037 1 C s 11 -0.429356 1 C px + + Vector 42 Occ=0.000000D+00 E= 6.253445D+00 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.106126 2 O s 33 -1.909141 2 O dxx + 26 1.404221 2 O px 38 -1.327519 2 O dzz + 36 -1.300588 2 O dyy 7 1.216327 1 C px + 14 0.965030 1 C dxx 29 0.757364 2 O s + 22 -0.621366 2 O px 21 -0.611309 2 O s + + Vector 43 Occ=0.000000D+00 E= 2.591878D+01 + MO Center= 1.0D+01, 2.0D+01, 3.0D+01, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.556400 1 C s 1 -2.107126 1 C s + 6 -1.131128 1 C s 17 0.645446 1 C dyy + 14 0.628228 1 C dxx 19 0.577741 1 C dzz + 10 -0.386592 1 C s 41 0.187299 3 H s + 40 -0.136411 3 H s 8 0.123140 1 C py + + Vector 44 Occ=0.000000D+00 E= 5.452465D+01 + MO Center= 1.1D+01, 2.0D+01, 3.0D+01, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.716202 2 O s 20 -2.319978 2 O s + 25 -1.095201 2 O s 33 0.612669 2 O dxx + 36 0.561656 2 O dyy 38 0.564330 2 O dzz + 29 -0.424020 2 O s 10 0.191744 1 C s + 26 -0.132599 2 O px 7 -0.127550 1 C px + alpha - beta orbital overlaps ----------------------------- @@ -1147,7 +1596,7 @@ zora-efg( 3, 3, 6, 2, 12)=( 0.00000000, 0.00000000) Expectation value of S2: -------------------------- = 0.7518 (Exact = 0.7500) - + center of mass -------------- @@ -1158,33 +1607,33 @@ zora-efg( 3, 3, 6, 2, 12)=( 0.00000000, 0.00000000) 3.094935031741 4.287705521905 0.000000000000 4.287705521905 40.226747247856 0.000000000000 0.000000000000 0.000000000000 43.321682279597 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -8.000000 -7.000000 15.000000 - - 1 1 0 0 -0.449789 -159.812033 -140.793248 300.155492 + 0 0 0 0 -0.000000 -8.000000 -7.000000 15.000000 + + 1 1 0 0 -0.449782 -159.812022 -140.793252 300.155492 1 0 1 0 0.372583 -303.027145 -265.301733 568.701461 - 1 0 0 1 0.000000 -453.534237 -396.842458 850.376695 - - 2 2 0 0 -26.591526 -3209.941982 -2845.716437 6029.066893 - 2 1 1 0 -10.384600 -6051.797466 -5334.397581 11375.810447 - 2 1 0 1 -25.499330 -9060.028579 -7981.819794 17016.349043 - 2 0 2 0 19.818329 -11484.981123 -10059.593357 21564.392809 - 2 0 1 1 21.122383 -17179.148127 -15040.427407 32240.697916 - 2 0 0 2 -8.053414 -25716.025314 -22501.396311 48209.368211 - - + 1 0 0 1 -0.000000 -453.534237 -396.842458 850.376695 + + 2 2 0 0 -26.591252 -3209.941525 -2845.716619 6029.066893 + 2 1 1 0 -10.384336 -6051.797037 -5334.397746 11375.810447 + 2 1 0 1 -25.498931 -9060.027928 -7981.820047 17016.349043 + 2 0 2 0 19.818312 -11484.981152 -10059.593345 21564.392809 + 2 0 1 1 21.122371 -17179.148146 -15040.427399 32240.697916 + 2 0 0 2 -8.053418 -25716.025319 -22501.396309 48209.368211 + + ZORA NMR Hyperfine ------------------ - - + + Hyperfine Tensor (in au) ------------------------ - + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1198,8 +1647,8 @@ nat_slc= 2 NWChem CPHF Module ------------------ - - + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1213,9 +1662,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 14.999999997352 + Grid integrated density: 14.999999997596 Requested integration accuracy: 0.10E-19 - SCF residual: 1.152401006595081E-007 + SCF residual: 8.143284690020610E-006 Iterative solution of linear equations @@ -1224,12 +1673,12 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 99.7 + Start time 27.7 iter nsub residual time ---- ------ -------- --------- - 1 3 2.22D-12 103.1 + 1 3 7.64D-09 28.6 Wrote CPHF data to ./cho_bp_props.zora_hypcphf @@ -1237,57 +1686,57 @@ Iterative solution of linear equations int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F NATOMS= 2 -NW:(dia,par,dia+par)(1,1,1)=( 2.66021803 -0.00945911 2.65075892 ) -NW:(dia,par,dia+par)(1,2,1)=( 0.40292571 0.00375834 0.40668405 ) +NW:(dia,par,dia+par)(1,1,1)=( 2.66022424 0.00000000 2.66022424 ) +NW:(dia,par,dia+par)(1,2,1)=( 0.40292568 0.00000000 0.40292568 ) NW:(dia,par,dia+par)(1,3,1)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(2,1,1)=( 0.40292571 0.00375834 0.40668405 ) -NW:(dia,par,dia+par)(2,2,1)=( 3.13811261 -0.00145141 3.13666120 ) +NW:(dia,par,dia+par)(2,1,1)=( 0.40292568 0.00000000 0.40292568 ) +NW:(dia,par,dia+par)(2,2,1)=( 3.13812134 0.00000000 3.13812134 ) NW:(dia,par,dia+par)(2,3,1)=( 0.00000000 0.00000000 0.00000000 ) NW:(dia,par,dia+par)(3,1,1)=( 0.00000000 0.00000000 0.00000000 ) NW:(dia,par,dia+par)(3,2,1)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(3,3,1)=( 2.45706632 0.00112839 2.45819471 ) -NW:(dia,par,dia+par)(1,1,2)=( 0.63769538 -0.00041859 0.63727679 ) -NW:(dia,par,dia+par)(1,2,2)=( -0.02506427 0.00021079 -0.02485347 ) -NW:(dia,par,dia+par)(1,3,2)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(2,1,2)=( -0.02506427 0.00021079 -0.02485347 ) -NW:(dia,par,dia+par)(2,2,2)=( 0.64484590 -0.00008719 0.64475871 ) +NW:(dia,par,dia+par)(3,3,1)=( 2.45708562 0.00000000 2.45708562 ) +NW:(dia,par,dia+par)(1,1,2)=( 0.63769544 0.00000000 0.63769544 ) +NW:(dia,par,dia+par)(1,2,2)=( -0.02506421 0.00000000 -0.02506421 ) +NW:(dia,par,dia+par)(1,3,2)=( -0.00000000 0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(2,1,2)=( -0.02506421 0.00000000 -0.02506421 ) +NW:(dia,par,dia+par)(2,2,2)=( 0.64484634 0.00000000 0.64484634 ) NW:(dia,par,dia+par)(2,3,2)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(3,1,2)=( 0.00000000 0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,1,2)=( -0.00000000 0.00000000 -0.00000000 ) NW:(dia,par,dia+par)(3,2,2)=( 0.00000000 0.00000000 0.00000000 ) -NW:(dia,par,dia+par)(3,3,2)=( 0.60042337 0.00007435 0.60049772 ) +NW:(dia,par,dia+par)(3,3,2)=( 0.60042353 0.00000000 0.60042353 ) Atom: 1 C ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) 2.7518 A(MHz) 369.2651 - 2.6602 0.4029 0.0000 356.9758 54.0688 0.0000 - 0.4029 3.1381 0.0000 54.0688 421.1047 0.0000 - 0.0000 0.0000 2.4571 0.0000 0.0000 329.7148 + isotropic A(au) 2.7518 A(MHz) 369.2667 + 2.6602 0.4029 0.0000 356.9767 54.0688 0.0000 + 0.4029 3.1381 0.0000 54.0688 421.1059 0.0000 + 0.0000 0.0000 2.4571 0.0000 0.0000 329.7174 PSO-Spin-Orbit terms: - isotropic A(au) -0.0033 A(MHz) -0.4376 - -0.0095 0.0038 0.0000 -1.2693 0.5043 0.0000 - 0.0038 -0.0015 0.0000 0.5043 -0.1948 0.0000 - 0.0000 0.0000 0.0011 0.0000 0.0000 0.1514 + isotropic A(au) 0.0000 A(MHz) 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total hyperfine coupling tensor: - isotropic A(au) 2.7485 A(MHz) 368.8276 - 2.6508 0.4067 0.0000 355.7065 54.5731 0.0000 - 0.4067 3.1367 0.0000 54.5731 420.9100 0.0000 - 0.0000 0.0000 2.4582 0.0000 0.0000 329.8662 + isotropic A(au) 2.7518 A(MHz) 369.2667 + 2.6602 0.4029 0.0000 356.9767 54.0688 0.0000 + 0.4029 3.1381 0.0000 54.0688 421.1059 0.0000 + 0.0000 0.0000 2.4571 0.0000 0.0000 329.7174 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 0.9475 0.9193 0.0617 127.1392 123.3664 8.2851 + 0.9369 0.9437 0.0428 125.7231 126.6386 5.7447 Principal Components and Axis System - 1 2 3 1 2 3 - 2.4200 2.4582 3.3674 324.7386 329.8662 451.8779 + 1 2 3 1 2 3 + 2.4307 2.4571 3.3676 326.1798 329.7174 451.9028 -1 0.8697 0.0000 0.4935 -2 -0.4935 0.0000 0.8697 -3 0.0000 1.0000 0.0000 +1 0.8689 0.0000 0.4949 +2 -0.4949 -0.0000 0.8689 +3 -0.0000 1.0000 0.0000 @@ -1296,41 +1745,41 @@ NW:(dia,par,dia+par)(3,3,2)=( 0.60042337 0.00007435 0.60049772 ) ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ FC, SD terms: - isotropic A(au) 0.6277 A(MHz) 334.8868 - 0.6377 -0.0251 0.0000 340.2439 -13.3731 0.0000 - -0.0251 0.6448 0.0000 -13.3731 344.0591 0.0000 - 0.0000 0.0000 0.6004 0.0000 0.0000 320.3573 + isotropic A(au) 0.6277 A(MHz) 334.8869 + 0.6377 -0.0251 -0.0000 340.2439 -13.3731 -0.0000 + -0.0251 0.6448 0.0000 -13.3731 344.0593 0.0000 + -0.0000 0.0000 0.6004 -0.0000 0.0000 320.3574 PSO-Spin-Orbit terms: - isotropic A(au) -0.0001 A(MHz) -0.0767 - -0.0004 0.0002 0.0000 -0.2233 0.1125 0.0000 - 0.0002 -0.0001 0.0000 0.1125 -0.0465 0.0000 - 0.0000 0.0000 0.0001 0.0000 0.0000 0.0397 + isotropic A(au) 0.0000 A(MHz) 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total hyperfine coupling tensor: - isotropic A(au) 0.6275 A(MHz) 334.8100 - 0.6373 -0.0249 0.0000 340.0205 -13.2606 0.0000 - -0.0249 0.6448 0.0000 -13.2606 344.0125 0.0000 - 0.0000 0.0000 0.6005 0.0000 0.0000 320.3970 + isotropic A(au) 0.6277 A(MHz) 334.8869 + 0.6377 -0.0251 -0.0000 340.2439 -13.3731 -0.0000 + -0.0251 0.6448 0.0000 -13.3731 344.0593 0.0000 + -0.0000 0.0000 0.6004 -0.0000 0.0000 320.3574 In principal axis representation: total span,skew and asymm span skew asymm span skew asymm - 0.0657 0.5313 0.3982 35.0296 283.4651 212.4618 + 0.0662 0.5306 0.3989 35.3027 283.0963 212.8168 Principal Components and Axis System - 1 2 3 1 2 3 - 0.6005 0.6159 0.6662 320.3970 328.6065 355.4266 + 1 2 3 1 2 3 + 0.6004 0.6160 0.6666 320.3574 328.6432 355.6601 -1 0.0000 0.7579 -0.6524 -2 0.0000 0.6524 0.7579 +1 -0.0000 0.7554 -0.6553 +2 -0.0000 0.6553 0.7554 3 1.0000 0.0000 0.0000 - + ZORA EFG-Z4 ----------- - + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1351,15 +1800,15 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.380947 0.225676 -0.606623 0.103056 0.000000 0.000000 + 0.380946 0.225674 -0.606620 0.103056 0.000000 0.000000 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.606623 0.432338 0.174285 0.425392 + -0.606620 0.432337 0.174283 0.425396 - 0.000000 0.894903 -0.446260 - 0.000000 0.446260 0.894903 + -0.000000 0.894904 -0.446259 + -0.000000 0.446259 0.894904 1.000000 0.000000 0.000000 @@ -1372,15 +1821,15 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.068596 0.864296 -0.932891 -0.145737 0.000000 0.000000 + 0.068600 0.864299 -0.932899 -0.145737 0.000000 0.000000 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.932891 0.890148 0.042743 0.908365 + -0.932899 0.890151 0.042748 0.908355 - 0.000000 -0.174666 0.984628 - 0.000000 0.984628 0.174666 + -0.000000 -0.174665 0.984628 + -0.000000 0.984628 0.174665 1.000000 0.000000 0.000000 @@ -1393,28 +1842,28 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.002458 -0.112980 0.110521 0.176988 0.000000 0.000000 + 0.002458 -0.112979 0.110521 0.176988 0.000000 -0.000000 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- - -0.241422 0.130901 0.110521 0.084414 + -0.241422 0.130901 0.110521 0.084413 - -0.587347 0.809336 0.000000 - 0.809336 0.587347 0.000000 + -0.587347 0.809335 0.000000 + 0.809335 0.587347 -0.000000 0.000000 0.000000 1.000000 int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F - ----------------------- - Electric field gradient - ----------------------- + -------------------------- + Z4-Electric field gradient + -------------------------- 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 - nat_slc= 1 + nat_slc= 1 In hnd_efgmap_z4:: atomnr( 1)= 3 Read ZORA EFGZ4 data from ./cho_bp_props.zora_efgz4 @@ -1423,15 +1872,15 @@ Atom( 1, 3)=( 17.70386351, 39.57818417, 56.69177966) ====> Electronic contribution to EFG in molecular frame (a.u.) XX YY ZZ XY XZ YZ ---------------------------------------------------------------------------------- - ANALYT(H )=( 0.14707727, 0.48791911, -0.63499638, -0.83474695, 0.00000000, 0.00000000) - NUMERI(H )=( 0.14707727, 0.48791911, -0.63499638, -0.83474695, 0.00000000, 0.00000000) + ANALYT(H )=( 0.14707692, 0.48791939, -0.63499631, -0.83474685, 0.00000000, -0.00000000) + NUMERI(H )=( 0.14707692, 0.48791939, -0.63499631, -0.83474685, 0.00000000, -0.00000000) Atom( 1, 3)=( 17.70386351, 39.57818417, 56.69177966) ====> Electronic contribution to EFG in molecular frame (a.u.) XX YY ZZ XY XZ YZ ---------------------------------------------------------------------------------- -EFG-elec(H )=( 0.14703924, 0.48782259, -0.63486183, -0.83456681, 0.00000000, 0.00000000) -EFG-rhoS(H )=( 0.00004052, 0.00008968, -0.00013020, -0.00017468, 0.00000000, 0.00000000) -EFG-tot (H )=( 0.14707976, 0.48791227, -0.63499203, -0.83474148, 0.00000000, 0.00000000) +EFG-elec(H )=( 0.14703889, 0.48782287, -0.63486176, -0.83456671, 0.00000000, -0.00000000) +EFG-rhoS(H )=( 0.00004052, 0.00008968, -0.00013020, -0.00017468, -0.00000000, 0.00000000) +EFG-tot (H )=( 0.14707941, 0.48791255, -0.63499196, -0.83474139, 0.00000000, -0.00000000) ------------------------------------------------------------ Atom X Y Z @@ -1442,21 +1891,21 @@ EFG-tot (H )=( 0.14707976, 0.48791227, -0.63499203, -0.83474148, 0.00000 Electric field gradient in molecular frame (a.u.) XX YY ZZ XY XZ YZ ------------------------------------------------------------------------------------------ - 0.002461 -0.112986 0.110526 0.176993 0.000000 0.000000 + 0.002460 -0.112986 0.110526 0.176993 0.000000 -0.000000 Principal components (a.u.) and orientation of principal axis w.r.t. absolute frame Asymmetry parameter eta -------------------------------------------------------------------------------------- -0.241431 0.130905 0.110526 0.084411 - -0.587341 0.809340 0.000000 - 0.809340 0.587341 0.000000 + -0.587341 0.809339 0.000000 + 0.809339 0.587341 -0.000000 0.000000 0.000000 1.000000 - + Scalar ZORA NMR Shielding ------------------------- - + ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) @@ -1468,12 +1917,16 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Read ZORA NMR data from ./cho_bp_props.zora_nmrcs - Grid integrated density: 14.999999997352 + 0 giaofock schwarz done = 99.95% + 0 giaofock schwarz done = 99.99% + 0 giaofock schwarz done = 99.99% + 0 giaofock schwarz done = 99.99% + Grid integrated density: 14.999999997596 Requested integration accuracy: 0.10E-19 NWChem CPHF Module ------------------ - - + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1487,9 +1940,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 14.999999997352 + Grid integrated density: 14.999999997596 Requested integration accuracy: 0.10E-19 - SCF residual: 1.152400992493772E-007 + SCF residual: 8.143284689213574E-006 Iterative solution of linear equations @@ -1498,12 +1951,12 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 110.0 + Start time 30.8 iter nsub residual time ---- ------ -------- --------- - 1 3 1.74D-07 113.4 + 1 3 6.85D-05 31.7 Wrote CPHF data to ./cho_bp_props.shieldcphf @@ -1513,70 +1966,70 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 Calc. par tensor-> zora Atom: 1 C Diamagnetic - 269.1255 -3.6991 0.0000 - -3.6991 253.7677 0.0000 - 0.0000 0.0000 247.8561 + 269.1255 -3.6991 -0.0000 + -3.6991 253.7678 -0.0000 + -0.0000 -0.0000 247.8561 Paramagnetic - -458.7071 110.7844 0.0120 - 110.7844 -374.7249 0.0136 - 0.0120 0.0136 -221.4607 + -458.7052 110.7838 0.0085 + 110.7838 -374.7240 0.0102 + 0.0085 0.0102 -221.4537 Total Shielding Tensor - -189.5816 107.0853 0.0120 - 107.0853 -120.9572 0.0136 - 0.0120 0.0136 26.3954 + -189.5797 107.0847 0.0085 + 107.0847 -120.9563 0.0102 + 0.0085 0.0102 26.4024 - isotropic = -94.7145 - anisotropy = -259.5046 + isotropic = -94.7112 + anisotropy = -259.5064 Principal Components and Axis System 1 2 3 - -267.7175 -42.8213 26.3954 + -267.7154 -42.8205 26.4024 - 1 0.8078 0.5894 0.0002 + 1 0.8078 0.5894 0.0001 2 -0.5894 0.8078 0.0002 - 3 0.0000 -0.0003 1.0000 + 3 -0.0000 -0.0002 1.0000 Atom: 2 O Diamagnetic - 412.1281 -0.0297 0.0000 - -0.0297 384.6875 0.0000 - 0.0000 0.0000 387.2674 + 412.1281 -0.0297 -0.0000 + -0.0297 384.6874 -0.0000 + -0.0000 -0.0000 387.2674 Paramagnetic - -1150.9663 50.5353 -0.0155 - 50.5353 -775.5534 -0.0224 - -0.0155 -0.0224 -378.2992 + -1150.9783 50.5367 -0.0155 + 50.5367 -775.5538 -0.0228 + -0.0155 -0.0228 -378.2975 Total Shielding Tensor - -738.8382 50.5056 -0.0155 - 50.5056 -390.8659 -0.0224 - -0.0155 -0.0224 8.9682 + -738.8503 50.5069 -0.0155 + 50.5069 -390.8664 -0.0228 + -0.0155 -0.0228 8.9699 - isotropic = -373.5786 - anisotropy = -558.6627 + isotropic = -373.5822 + anisotropy = -558.6756 Principal Components and Axis System 1 2 3 - -746.0204 -383.6836 8.9682 + -746.0327 -383.6840 8.9699 - 1 0.9900 0.1408 0.0000 + 1 0.9900 0.1408 -0.0000 2 -0.1408 0.9900 -0.0001 3 0.0000 0.0001 1.0000 - + ZORA g-Shift ------------ - - + + g-Shift Tensor (in ppm) ----------------------- - + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1588,12 +2041,16 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 nocc=( 8, 7) nclos=( 0, 0) nvirt=( 36, 37) scftyp=UHF) coeffpol= 4.00000000000000 - Grid integrated density: 14.999999997352 + 0 giaofock schwarz done = 99.99% + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 99.99% + 0 giaofock schwarz done = 99.99% + Grid integrated density: 14.999999997596 Requested integration accuracy: 0.10E-19 NWChem CPHF Module ------------------ - - + + int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F @@ -1607,9 +2064,9 @@ int_init: setting std/high accuracies to 1.0D-32 1.0D-64 max iterations = 50 max subspace = 30 - Grid integrated density: 14.999999997352 + Grid integrated density: 14.999999997596 Requested integration accuracy: 0.10E-19 - SCF residual: 1.152400986565804E-007 + SCF residual: 8.143284690957552E-006 Iterative solution of linear equations @@ -1618,81 +2075,81 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 120.2 + Start time 34.0 iter nsub residual time ---- ------ -------- --------- - 1 3 1.74D-07 123.6 + 1 3 6.85D-05 35.0 Wrote CPHF data to ./cho_bp_props.zora_gshiftcphf int_init: setting std/high accuracies to 1.0D-32 1.0D-64 int_init: cando_txs set to always be F -NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.375668 0.000000 -0.187928 -8.441950 -8.629878 ) -NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.013062 0.000000 -0.042445 1.122449 1.080004 ) -NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.013757 0.000000 -0.031469 1.935152 1.903684 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.470034 0.000000 0.125144 -3.676460 -3.551317 ) -NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 -0.294394 2.930314 -2.635693 0.000227 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 -0.918190 4.166829 -3.248377 0.000262 ) -NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.471031 0.696225 -3.143675 2.217182 -0.230269 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.342729 0.000000 0.004188 -0.334896 -0.330708 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.002156 0.000000 -0.078133 -0.876962 -0.955095 ) -NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.001097 0.000000 -0.061125 -0.356076 -0.417201 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.425390 0.000000 0.127733 -3.021369 -2.893635 ) -NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 0.254155 0.058373 -0.312658 -0.000130 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 0.749819 -3.781930 3.031819 -0.000292 ) -NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.432244 -0.584338 2.605798 -5.090029 -3.068569 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.032939 0.000000 -0.192116 -8.107054 -8.299170 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.011783 0.000000 0.035688 1.999411 2.035099 ) -NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.011783 0.000000 0.029656 2.291229 2.320885 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.044644 0.000000 -0.002590 -0.655092 -0.657682 ) -NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 -0.548549 2.871941 -2.323035 0.000357 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 -1.668009 7.948759 -6.280196 0.000554 ) -NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.038787 1.280563 -5.749473 7.307211 2.838300 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.375668 0.000000 -0.187929 -8.442016 -8.629945 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.013062 -0.000000 -0.042446 1.122451 1.080005 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 0.000000 -0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.013757 0.000000 -0.031469 1.935156 1.903687 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.470034 0.000000 0.125143 -3.676471 -3.551328 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 -0.000000 0.000000 -0.000000 -0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000000 -0.294392 2.930313 -2.635758 0.000163 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 -0.918187 4.166824 -3.248422 0.000216 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.471031 0.696222 -3.143670 2.217232 -0.230216 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -2.342729 0.000000 0.004188 -0.334895 -0.330706 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.002156 0.000000 -0.078133 -0.876958 -0.955091 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 -0.000000 0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.001097 0.000000 -0.061125 -0.356072 -0.417198 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -2.425390 -0.000000 0.127734 -3.021356 -2.893622 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000000 0.254155 0.058376 -0.312628 -0.000097 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.749822 -3.781941 3.031843 -0.000277 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -2.432244 -0.584340 2.605805 -5.090047 -3.068582 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.032939 0.000000 -0.192117 -8.107122 -8.299239 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.011783 -0.000000 0.035687 1.999409 2.035097 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 0.000000 -0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.011783 0.000000 0.029656 2.291228 2.320884 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.044644 0.000000 -0.002592 -0.655115 -0.657706 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000000 -0.548548 2.871937 -2.323130 0.000259 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 -1.668009 7.948765 -6.280264 0.000492 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.038787 1.280562 -5.749475 7.307279 2.838365 ) Diamagnetic - -0.0329 -0.0118 0.0000 + -0.0329 -0.0118 -0.0000 -0.0118 -0.0446 0.0000 - 0.0000 0.0000 -0.0388 + -0.0000 0.0000 -0.0388 Paramagnetic - -8.2992 2.1780 0.0002 - 2.1780 -0.6577 0.0003 - 0.0002 0.0003 2.8383 + -8.2992 2.1780 0.0001 + 2.1780 -0.6577 0.0002 + 0.0001 0.0002 2.8384 Total g shift Tensor - -8.3321 2.1662 0.0002 - 2.1662 -0.7023 0.0003 - 0.0002 0.0003 2.7995 + -8.3322 2.1662 0.0001 + 2.1662 -0.7024 0.0002 + 0.0001 0.0002 2.7996 isotropic = -2.0783 - anisotropy = -10.2389 + anisotropy = -10.2390 Principal Components and Axis System 1 2 3 - -8.9042 2.7995 -0.1302 + -8.9043 2.7996 -0.1302 1 0.9668 0.0000 0.2554 2 -0.2554 0.0001 0.9668 - 3 0.0000 1.0000 -0.0001 + 3 -0.0000 1.0000 -0.0001 - Task times cpu: 119.2s wall: 122.5s - - + Task times cpu: 34.0s wall: 35.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1703,32 +2160,38 @@ NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.038787 1.280563 -5.749473 7 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1979 1976 7.45e+05 7083 2.91e+04 206 0 1110 -number of processes/call 1.14e+00 2.33e+00 1.59e+00 2.07e+00 0.00e+00 -bytes total: 1.78e+08 1.99e+07 6.45e+07 3.81e+05 0.00e+00 8.88e+03 -bytes remote: 9.39e+07 5.13e+06 3.10e+07 -3.07e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 4254376 bytes - +calls: 1576 1573 9.21e+05 7691 3.81e+04 191 0 672 +number of processes/call -4.41e+12 5.06e+14 4.70e+13 0.00e+00 0.00e+00 +bytes total: 1.17e+08 1.71e+07 7.53e+07 2.07e+03 0.00e+00 5.38e+03 +bytes remote: 1.27e+07 4.22e+06 3.90e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 5707608 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 123, address 0x142c7ab8: + type of elements: double precision + number of elements: 83413319 + address of client space: 0x142c7b40 + index for client space: 9238713 + total number of bytes: 667306696 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 60 81 - current total bytes 0 0 - maximum total bytes 4641632 22543680 - maximum total K-bytes 4642 22544 - maximum total M-bytes 5 23 - - + current number of blocks 1 0 + maximum number of blocks 59 74 + current total bytes 667306696 0 + maximum total bytes 673227912 22544008 + maximum total K-bytes 673228 22545 + maximum total M-bytes 674 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 @@ -1736,23 +2199,26 @@ 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, J. Mullin, P. Nichols, R. Peverati, - J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. Silverstein, - D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, - A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, - A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, - A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, - R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, - A. Wong, Z. Zhang. + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 119.3s wall: 123.7s + Total times cpu: 34.1s wall: 35.0s diff --git a/QA/tests/h2o_raman_3/h2o_raman_3.out b/QA/tests/h2o_raman_3/h2o_raman_3.out index d2ed3ccfd8..c41c88241d 100644 --- a/QA/tests/h2o_raman_3/h2o_raman_3.out +++ b/QA/tests/h2o_raman_3/h2o_raman_3.out @@ -1,5 +1,4 @@ - argument 1 = ./h2o_raman_3.nw -All connections between all procs tested: SUCCESS + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/h2o_raman_3/h2o_raman_3.nw @@ -55,7 +54,7 @@ task dft raman - Northwest Computational Chemistry Package (NWChem) 6.6 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -63,7 +62,7 @@ task dft raman Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2015 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -88,31 +87,32 @@ task dft raman Job information --------------- - hostname = g0 - program = /dtemp/niri/exec/nwchem66-09222015 - date = Tue Sep 22 17:01:26 2015 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Fri Sep 27 01:55:54 2019 - compiled = Tue_Sep_22_16:02:45_2015 - source = /home/niri/nwchem/cascade/nwchem-6.6 - nwchem branch = 6.6 - nwchem revision = 27461 - ga revision = 10584 - input = ./h2o_raman_3.nw + compiled = Thu_Sep_26_22:43:35_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem + nwchem branch = Development + nwchem revision = cd4eb9a3 + ga revision = 5.7.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/h2o_raman_3/h2o_raman_3.nw prefix = h2o_raman_3. data base = ./h2o_raman_3.db status = startup - nproc = 32 - time left = 1756s + nproc = 3 + time left = -1s Memory information ------------------ - heap = 13107198 doubles = 100.0 Mbytes - stack = 13107195 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + heap = 208704540 doubles = 1592.3 Mbytes + stack = 208704545 doubles = 1592.3 Mbytes + global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) + total = 834818173 doubles = 6369.2 Mbytes verify = yes hardfail = no @@ -143,6 +143,8 @@ task dft raman ------ auto-z ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" @@ -218,10 +220,6 @@ task dft raman - library name resolved from: environment - library file name is: < - /home/scicons/cascade/apps/nwchem-6.5/src/basis/libraries/> - Basis "ao basis" -> "" (spherical) ----- O (Oxygen) @@ -321,6 +319,7 @@ task dft raman TDDFT h2o BP86/aug-cc-pVTZ + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -424,9 +423,9 @@ task dft raman This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -452,7 +451,7 @@ task dft raman 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. @@ -464,11 +463,11 @@ task dft raman Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 Superposition of Atomic Density Guess @@ -485,39 +484,39 @@ task dft raman HOMO = -0.479146 LUMO = 0.009494 - Time after variat. SCF: 3.6 - Time prior to 1st pass: 3.6 + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 411713149 + Max. records in memory = 9 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.08 13079238 - Stack Space remaining (MW): 13.11 13106596 + Heap Space remaining (MW): 125.21 125209804 + Stack Space remaining (MW): 208.70 208703948 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4209090825 -8.55D+01 6.82D-03 4.71D-01 4.0 - d= 0,ls=0.0,diis 2 -76.3451351811 7.58D-02 3.89D-03 1.31D+00 4.0 - d= 0,ls=0.0,diis 3 -76.4635023712 -1.18D-01 5.50D-04 3.25D-02 4.1 - d= 0,ls=0.0,diis 4 -76.4659494805 -2.45D-03 8.92D-05 8.00D-04 4.2 - d= 0,ls=0.0,diis 5 -76.4660251827 -7.57D-05 1.50D-05 8.01D-06 4.2 - d= 0,ls=0.0,diis 6 -76.4660260200 -8.37D-07 2.27D-06 1.17D-07 4.3 - d= 0,ls=0.0,diis 7 -76.4660260301 -1.01D-08 1.58D-07 1.26D-09 4.3 - d= 0,ls=0.0,diis 8 -76.4660260302 -1.21D-10 1.35D-08 4.86D-12 4.4 + d= 0,ls=0.0,diis 1 -76.4209090825 -8.55D+01 6.82D-03 4.71D-01 1.0 + d= 0,ls=0.0,diis 2 -76.3451351811 7.58D-02 3.89D-03 1.31D+00 1.6 + d= 0,ls=0.0,diis 3 -76.4635023712 -1.18D-01 5.50D-04 3.25D-02 2.2 + d= 0,ls=0.0,diis 4 -76.4659494805 -2.45D-03 8.92D-05 8.00D-04 2.7 + d= 0,ls=0.0,diis 5 -76.4660251827 -7.57D-05 1.50D-05 8.01D-06 3.2 + d= 0,ls=0.0,diis 6 -76.4660260200 -8.37D-07 2.27D-06 1.17D-07 3.8 + d= 0,ls=0.0,diis 7 -76.4660260301 -1.01D-08 1.58D-07 1.26D-09 4.2 + d= 0,ls=0.0,diis 8 -76.4660260302 -1.22D-10 1.35D-08 4.86D-12 4.7 - Total DFT energy = -76.466026030205 - One electron energy = -122.862097984649 - Coulomb energy = 46.594399688653 - Exchange-Corr. energy = -9.317769116761 + Total DFT energy = -76.466026030214 + One electron energy = -122.862097984663 + Coulomb energy = 46.594399688659 + Exchange-Corr. energy = -9.317769116762 Nuclear repulsion energy = 9.119441382552 - Numeric. integr. density = 10.000001897403 + Numeric. integr. density = 10.000001897402 - Total iterative time = 0.8s + Total iterative time = 4.1s @@ -525,60 +524,71 @@ task dft raman ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878098D+01 - MO Center= -8.2D-17, -2.5D-18, 1.2D-01, r^2= 1.5D-02 + MO Center= 8.4D-17, -3.0D-16, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974179 1 O s + 1 0.974179 1 O s 3 0.050585 1 O s Vector 2 Occ=2.000000D+00 E=-9.339673D-01 - MO Center= -7.9D-16, 5.3D-16, -8.7D-02, r^2= 5.0D-01 + MO Center= 1.2D-14, -2.0D-13, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481521 1 O s 4 0.277365 1 O s + 3 0.142978 1 O s 47 0.095718 2 H s + 70 0.095718 3 H s 11 -0.082555 1 O pz + 48 0.080540 2 H s 71 0.080540 3 H s + 8 -0.070646 1 O pz 5 0.033548 1 O s Vector 3 Occ=2.000000D+00 E=-4.850122D-01 - MO Center= -9.4D-16, -1.7D-16, -9.6D-02, r^2= 7.8D-01 + MO Center= -1.0D-12, -5.1D-13, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.324514 1 O px 6 0.301665 1 O px 48 0.228415 2 H s 71 -0.228415 3 H s + 47 0.147989 2 H s 70 -0.147989 3 H s + 12 0.141408 1 O px 49 0.052868 2 H s + 72 -0.052868 3 H s 56 0.025527 2 H pz Vector 4 Occ=2.000000D+00 E=-3.479937D-01 - MO Center= -9.8D-16, -1.3D-15, 1.8D-01, r^2= 7.5D-01 + MO Center= -1.4D-13, 3.1D-12, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359025 1 O pz 4 0.347780 1 O s 8 0.320073 1 O pz 14 0.204348 1 O pz 2 0.201613 1 O s 48 -0.176063 2 H s - 71 -0.176063 3 H s + 71 -0.176063 3 H s 5 0.101461 1 O s + 47 -0.086803 2 H s 70 -0.086803 3 H s Vector 5 Occ=2.000000D+00 E=-2.701046D-01 - MO Center= -1.8D-15, 2.3D-15, 7.2D-02, r^2= 7.2D-01 + MO Center= -1.4D-13, -4.5D-13, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428090 1 O py 7 0.364992 1 O py - 13 0.323481 1 O py + 13 0.323481 1 O py 16 0.054226 1 O py + 55 0.031605 2 H py 78 0.031605 3 H py Vector 6 Occ=0.000000D+00 E=-3.172497D-02 - MO Center= -5.8D-14, -2.0D-15, -7.8D-01, r^2= 7.3D+00 + MO Center= -2.5D-09, -2.0D-10, -7.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.491133 1 O s 50 -0.467854 2 H s 73 -0.467854 3 H s 4 0.368247 1 O s 49 -0.354418 2 H s 72 -0.354418 3 H s - 14 -0.191310 1 O pz + 14 -0.191310 1 O pz 2 0.149455 1 O s + 48 -0.142961 2 H s 71 -0.142961 3 H s Vector 7 Occ=0.000000D+00 E= 1.551591D-02 - MO Center= -3.5D-13, -3.3D-15, -7.6D-01, r^2= 1.5D+01 + MO Center= -1.7D-09, -1.0D-10, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.668862 2 H s 73 -2.668862 3 H s 49 0.814387 2 H s 72 -0.814387 3 H s 15 -0.648799 1 O px 12 -0.342808 1 O px 48 0.159539 2 H s 71 -0.159539 3 H s + 9 -0.126023 1 O px 59 0.106436 2 H pz Vector 8 Occ=0.000000D+00 E= 6.650085D-02 - MO Center= -4.1D-13, -1.3D-14, -5.4D-02, r^2= 1.4D+01 + MO Center= -1.9D-09, -1.1D-09, -5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.427495 1 O s 49 -2.151189 2 H s @@ -588,14 +598,17 @@ task dft raman 80 -0.679097 3 H px 59 -0.544366 2 H pz Vector 9 Occ=0.000000D+00 E= 9.413783D-02 - MO Center= -4.4D-15, 1.5D-15, 3.5D-01, r^2= 7.1D+00 + MO Center= -7.2D-11, 1.7D-09, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.498969 1 O py 58 -0.313568 2 H py - 81 -0.313568 3 H py + 81 -0.313568 3 H py 10 -0.143883 1 O py + 29 -0.136782 1 O d -1 7 -0.133451 1 O py + 13 -0.055690 1 O py 65 0.045164 2 H d -2 + 88 -0.045164 3 H d -2 66 -0.031270 2 H d -1 Vector 10 Occ=0.000000D+00 E= 9.929854D-02 - MO Center= -4.4D-14, 7.4D-15, 1.6D-01, r^2= 8.2D+00 + MO Center= -1.6D-08, 4.1D-10, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.444642 1 O pz 49 0.507814 2 H s @@ -605,7 +618,7 @@ task dft raman 4 0.309097 1 O s 57 0.300298 2 H px Vector 11 Occ=0.000000D+00 E= 1.022251D-01 - MO Center= 9.0D-13, -1.5D-16, -8.3D-01, r^2= 1.1D+01 + MO Center= 1.9D-08, 3.1D-11, -8.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.940552 2 H s 73 -2.940552 3 H s @@ -615,17 +628,17 @@ task dft raman 82 -0.927590 3 H pz 12 -0.565438 1 O px Vector 12 Occ=0.000000D+00 E= 1.479623D-01 - MO Center= -4.1D-13, -6.8D-16, 6.4D-01, r^2= 8.7D+00 + MO Center= 9.8D-10, 2.2D-10, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.196865 1 O px 49 -2.806830 2 H s 72 2.806830 3 H s 50 -2.144384 2 H s 73 2.144384 3 H s 12 1.398485 1 O px 48 -0.949065 2 H s 71 0.949065 3 H s - 31 0.583776 1 O d 1 + 31 0.583776 1 O d 1 54 0.135334 2 H px Vector 13 Occ=0.000000D+00 E= 1.686730D-01 - MO Center= -2.4D-13, -1.0D-15, -1.9D-01, r^2= 6.2D+00 + MO Center= 1.6D-10, -1.2D-10, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.369602 1 O s 49 -1.626885 2 H s @@ -635,27 +648,27 @@ task dft raman 4 0.437173 1 O s 30 -0.427721 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.915048D-01 - MO Center= 8.2D-14, 1.0D-14, -5.0D-01, r^2= 5.9D+00 + MO Center= 1.9D-10, -2.0D-10, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.596935 2 H py 81 -1.596935 3 H py 28 -0.473639 1 O d -2 55 0.235063 2 H py 78 -0.235063 3 H py 65 -0.186953 2 H d -2 88 -0.186953 3 H d -2 66 0.168551 2 H d -1 - 89 -0.168551 3 H d -1 + 89 -0.168551 3 H d -1 41 0.072966 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138476D-01 - MO Center= -7.5D-14, -1.6D-13, -2.7D-01, r^2= 6.3D+00 + MO Center= -1.3D-10, -7.3D-09, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.986271 1 O py 58 -1.727290 2 H py 81 -1.727290 3 H py 13 1.509212 1 O py 29 -0.399224 1 O d -1 55 -0.278141 2 H py 78 -0.278141 3 H py 65 0.247567 2 H d -2 - 88 -0.247567 3 H d -2 + 88 -0.247567 3 H d -2 66 -0.135387 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.159430D-01 - MO Center= 4.3D-13, 1.8D-13, 2.3D-01, r^2= 6.8D+00 + MO Center= 6.2D-10, 6.7D-09, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.572020 1 O s 49 -3.849437 2 H s @@ -665,7 +678,7 @@ task dft raman 59 0.640329 2 H pz 82 0.640329 3 H pz Vector 17 Occ=0.000000D+00 E= 3.085504D-01 - MO Center= 1.8D-12, -3.3D-15, -3.0D-01, r^2= 8.0D+00 + MO Center= 7.9D-10, -1.2D-11, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 4.126608 2 H px 80 4.126608 3 H px @@ -675,17 +688,17 @@ task dft raman 50 0.836354 2 H s 73 -0.836354 3 H s Vector 18 Occ=0.000000D+00 E= 3.141721D-01 - MO Center= -4.6D-12, -8.0D-15, -8.2D-01, r^2= 8.0D+00 + MO Center= -9.2D-09, 2.2D-11, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.824769 1 O s 49 -4.955274 2 H s + 5 8.824770 1 O s 49 -4.955274 2 H s 72 -4.955274 3 H s 4 4.157586 1 O s 57 2.084038 2 H px 80 -2.084038 3 H px 59 -1.803963 2 H pz 82 -1.803963 3 H pz 50 -0.754804 2 H s 73 -0.754804 3 H s Vector 19 Occ=0.000000D+00 E= 3.264317D-01 - MO Center= 2.9D-12, -6.2D-15, -9.1D-01, r^2= 7.3D+00 + MO Center= 8.8D-09, 2.2D-11, -9.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.979626 2 H s 72 -7.979626 3 H s @@ -695,7 +708,7 @@ task dft raman 15 -1.992020 1 O px 12 -1.675598 1 O px Vector 20 Occ=0.000000D+00 E= 4.550070D-01 - MO Center= -1.9D-13, -2.1D-14, 2.2D-01, r^2= 6.2D+00 + MO Center= 5.1D-11, 1.3D-10, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.787791 2 H s 72 -9.787791 3 H s @@ -705,7 +718,7 @@ task dft raman 71 -1.961322 3 H s 50 1.505700 2 H s Vector 21 Occ=0.000000D+00 E= 4.962259D-01 - MO Center= 1.6D-13, -2.1D-14, -6.4D-01, r^2= 4.1D+00 + MO Center= 5.1D-11, 9.2D-12, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.837980 1 O s 49 -4.358384 2 H s @@ -715,15 +728,715 @@ task dft raman 30 -0.902317 1 O d 0 14 0.872050 1 O pz Vector 22 Occ=0.000000D+00 E= 5.448294D-01 - MO Center= 1.1D-13, -2.1D-14, 2.9D-01, r^2= 4.2D+00 + MO Center= -3.7D-10, -7.0D-11, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.125830 1 O s 49 -1.979604 2 H s - 72 -1.979604 3 H s 14 -1.963456 1 O pz + 72 -1.979604 3 H s 14 -1.963457 1 O pz 17 -1.892946 1 O pz 30 1.613648 1 O d 0 59 1.018440 2 H pz 82 1.018440 3 H pz 4 0.967071 1 O s 57 0.603690 2 H px + Vector 23 Occ=0.000000D+00 E= 5.663064D-01 + MO Center= -2.9D-10, 1.4D-09, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.548183 1 O py 13 1.381455 1 O py + 29 -1.359263 1 O d -1 58 -1.355082 2 H py + 81 -1.355082 3 H py 66 -0.383351 2 H d -1 + 89 -0.383351 3 H d -1 55 -0.323779 2 H py + 78 -0.323779 3 H py 65 0.198020 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.685531D-01 + MO Center= 2.8D-10, -2.1D-10, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936331 1 O d -2 58 -1.721728 2 H py + 81 1.721728 3 H py 65 0.576886 2 H d -2 + 88 0.576886 3 H d -2 55 -0.502795 2 H py + 78 0.502795 3 H py 66 -0.417962 2 H d -1 + 89 0.417962 3 H d -1 41 -0.218098 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.610727D-01 + MO Center= 1.1D-11, 2.3D-11, -9.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.308095 1 O s 48 2.311621 2 H s + 71 2.311621 3 H s 49 -1.953104 2 H s + 72 -1.953104 3 H s 4 -1.497325 1 O s + 32 -1.249456 1 O d 2 14 0.693717 1 O pz + 17 -0.642438 1 O pz 30 0.628253 1 O d 0 + + Vector 26 Occ=0.000000D+00 E= 6.873480D-01 + MO Center= 1.1D-12, -1.2D-09, -5.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.012808 1 O py 58 -1.534448 2 H py + 81 -1.534448 3 H py 29 -1.280039 1 O d -1 + 65 0.951245 2 H d -2 88 -0.951245 3 H d -2 + 16 0.825636 1 O py 55 -0.600694 2 H py + 78 -0.600694 3 H py 10 -0.444886 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.015965D-01 + MO Center= -4.7D-12, 2.3D-10, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.839230 1 O s 4 8.809522 1 O s + 14 -6.411199 1 O pz 49 -5.762473 2 H s + 72 -5.762473 3 H s 48 -4.466607 2 H s + 71 -4.466607 3 H s 54 1.466904 2 H px + 77 -1.466904 3 H px 17 -1.312425 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.379055D-01 + MO Center= 8.1D-13, -3.0D-10, -5.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.192516 1 O py 29 0.785543 1 O d -1 + 66 -0.650826 2 H d -1 89 -0.650826 3 H d -1 + 65 -0.376886 2 H d -2 88 0.376886 3 H d -2 + 10 -0.362226 1 O py 58 -0.276704 2 H py + 81 -0.276704 3 H py 7 -0.145088 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.399293D-01 + MO Center= 2.8D-10, -4.5D-11, -7.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.143394 2 H s 71 -2.143394 3 H s + 49 -2.063218 2 H s 72 2.063218 3 H s + 31 -1.705652 1 O d 1 12 -0.970350 1 O px + 59 -0.712868 2 H pz 82 0.712868 3 H pz + 57 0.451034 2 H px 80 0.451034 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.699007D-01 + MO Center= 8.2D-12, 1.2D-10, -6.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911287 2 H d -1 89 -0.911287 3 H d -1 + 58 0.640308 2 H py 81 -0.640308 3 H py + 65 -0.469852 2 H d -2 88 -0.469852 3 H d -2 + 28 -0.182478 1 O d -2 23 -0.114008 1 O d -2 + 41 0.037914 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.909972D-01 + MO Center= 4.4D-10, -8.5D-11, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.818189 1 O px 15 3.206748 1 O px + 49 -3.040863 2 H s 72 3.040863 3 H s + 59 -2.829383 2 H pz 82 2.829383 3 H pz + 48 -2.128121 2 H s 71 2.128121 3 H s + 57 -1.533395 2 H px 80 -1.533395 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.937573D-01 + MO Center= -6.8D-10, 4.7D-11, -2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.207178 1 O s 49 -2.589296 2 H s + 72 -2.589296 3 H s 48 2.230249 2 H s + 71 2.230249 3 H s 32 -1.664152 1 O d 2 + 30 -1.110700 1 O d 0 57 1.012157 2 H px + 80 -1.012157 3 H px 14 0.904053 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.593261D-01 + MO Center= 1.1D-08, 1.6D-11, -8.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.742909 1 O s 5 4.996874 1 O s + 49 -4.360710 2 H s 72 -4.360710 3 H s + 59 -1.943308 2 H pz 82 -1.943308 3 H pz + 57 1.883597 2 H px 80 -1.883597 3 H px + 14 1.259423 1 O pz 68 -1.113341 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.661996D-01 + MO Center= -1.0D-08, -1.6D-11, -5.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 8.004408 2 H s 72 -8.004408 3 H s + 57 -3.888780 2 H px 80 -3.888780 3 H px + 31 2.151022 1 O d 1 48 -1.778035 2 H s + 71 1.778035 3 H s 12 1.348194 1 O px + 59 1.284833 2 H pz 69 1.283848 2 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.863380D-01 + MO Center= -4.0D-13, -1.1D-10, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.792376 2 H d -1 89 0.792376 3 H d -1 + 29 -0.700978 1 O d -1 13 -0.523230 1 O py + 65 -0.498430 2 H d -2 88 0.498430 3 H d -2 + 58 0.453927 2 H py 81 0.453927 3 H py + 10 -0.421418 1 O py 16 -0.390491 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.743491D-01 + MO Center= 1.3D-10, -4.5D-12, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.637835 1 O d 1 49 1.500278 2 H s + 72 -1.500278 3 H s 48 -1.415009 2 H s + 71 1.415009 3 H s 68 -1.051179 2 H d 1 + 91 -1.051179 3 H d 1 67 0.984455 2 H d 0 + 90 -0.984455 3 H d 0 12 -0.589708 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.022809D+00 + MO Center= -4.4D-10, -2.0D-11, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.586182 1 O s 48 -1.242599 2 H s + 71 -1.242599 3 H s 69 1.031826 2 H d 2 + 92 1.031826 3 H d 2 67 -0.830042 2 H d 0 + 90 -0.830042 3 H d 0 5 0.818742 1 O s + 57 -0.637982 2 H px 80 0.637983 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.034296D+00 + MO Center= -2.0D-12, 1.1D-10, -4.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.340902 2 H d -2 88 -1.340902 3 H d -2 + 28 1.289128 1 O d -2 66 -0.698631 2 H d -1 + 89 0.698631 3 H d -1 58 0.414040 2 H py + 81 -0.414040 3 H py 55 -0.102176 2 H py + 78 0.102176 3 H py 23 -0.066112 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.082140D+00 + MO Center= 1.9D-10, 3.9D-11, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.722657 1 O px 49 -10.894910 2 H s + 72 10.894910 3 H s 48 -8.647523 2 H s + 71 8.647523 3 H s 31 4.911276 1 O d 1 + 57 2.664072 2 H px 80 2.664072 3 H px + 15 2.245807 1 O px 54 1.656101 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.290051D+00 + MO Center= 5.4D-11, -6.8D-11, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.732835 1 O d -2 55 -2.190192 2 H py + 78 2.190192 3 H py 58 -1.319404 2 H py + 81 1.319404 3 H py 66 -1.036669 2 H d -1 + 89 1.036669 3 H d -1 65 0.864695 2 H d -2 + 88 0.864695 3 H d -2 41 -0.324846 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.316162D+00 + MO Center= -6.4D-11, -1.2D-11, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.053264 1 O pz 30 -2.704981 1 O d 0 + 4 2.470412 1 O s 56 -2.146705 2 H pz + 79 -2.146705 3 H pz 32 2.046952 1 O d 2 + 5 1.915352 1 O s 49 -1.505538 2 H s + 72 -1.505538 3 H s 59 -1.225020 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.345356D+00 + MO Center= -4.4D-11, 3.3D-11, -4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.191207 1 O py 55 -2.222117 2 H py + 78 -2.222117 3 H py 29 -2.094822 1 O d -1 + 58 -1.398223 2 H py 81 -1.398223 3 H py + 65 1.116056 2 H d -2 88 -1.116056 3 H d -2 + 16 0.868424 1 O py 66 -0.808595 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.528188D+00 + MO Center= -9.6D-11, -8.4D-11, -9.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.472711 1 O s 5 9.526352 1 O s + 49 -6.873864 2 H s 72 -6.873864 3 H s + 14 -6.314863 1 O pz 48 -5.957065 2 H s + 71 -5.957065 3 H s 54 2.814572 2 H px + 77 -2.814572 3 H px 17 -1.522696 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.584369D+00 + MO Center= -9.6D-11, 3.6D-12, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.453804 1 O px 48 -3.922902 2 H s + 71 3.922902 3 H s 49 -2.829656 2 H s + 72 2.829656 3 H s 56 -2.563387 2 H pz + 79 2.563387 3 H pz 15 2.093728 1 O px + 59 -2.095981 2 H pz 82 2.095981 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.685447D+00 + MO Center= 2.8D-10, -1.8D-12, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.170066 1 O px 49 4.187747 2 H s + 72 -4.187747 3 H s 48 -2.551043 2 H s + 71 2.551043 3 H s 31 2.046465 1 O d 1 + 57 -1.952866 2 H px 80 -1.952866 3 H px + 54 -1.729854 2 H px 77 -1.729854 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.803930D+00 + MO Center= -8.3D-11, -1.1D-11, -1.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.357131 2 H s 72 -1.357131 3 H s + 5 1.334640 1 O s 14 1.178043 1 O pz + 2 0.892994 1 O s 48 0.893023 2 H s + 71 0.893023 3 H s 68 -0.700413 2 H d 1 + 91 0.700413 3 H d 1 4 0.653809 1 O s + + Vector 47 Occ=0.000000D+00 E= 1.929635D+00 + MO Center= -2.9D-12, 1.8D-10, 1.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.984613 1 O d -1 40 0.735174 1 O f -3 + 29 -0.623735 1 O d -1 16 0.356914 1 O py + 65 -0.286549 2 H d -2 88 0.286549 3 H d -2 + 13 -0.217497 1 O py 58 -0.197924 2 H py + 81 -0.197924 3 H py 66 0.088438 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.983953D+00 + MO Center= 1.2D-12, -7.0D-12, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.900761 1 O f -2 23 0.868360 1 O d -2 + 28 -0.852653 1 O d -2 65 0.263367 2 H d -2 + 88 0.263367 3 H d -2 66 -0.215873 2 H d -1 + 89 0.215873 3 H d -1 58 0.149426 2 H py + 81 -0.149426 3 H py 55 0.133867 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.006656D+00 + MO Center= 3.2D-11, -9.7D-11, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.667570 1 O s 48 -6.635512 2 H s + 71 -6.635512 3 H s 14 -4.747089 1 O pz + 5 2.002031 1 O s 54 1.378430 2 H px + 77 -1.378430 3 H px 56 -1.214974 2 H pz + 79 -1.214974 3 H pz 32 1.154250 1 O d 2 + + Vector 50 Occ=0.000000D+00 E= 2.063518D+00 + MO Center= -8.0D-12, -5.8D-11, -3.9D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.571395 1 O s 5 4.753902 1 O s + 49 -3.895244 2 H s 72 -3.895244 3 H s + 14 -3.256209 1 O pz 48 -2.983811 2 H s + 71 -2.983811 3 H s 54 2.279047 2 H px + 77 -2.279047 3 H px 57 1.258759 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.107625D+00 + MO Center= -4.9D-13, -3.8D-11, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.294428 1 O f -1 29 -1.094799 1 O d -1 + 13 0.815138 1 O py 55 -0.504492 2 H py + 78 -0.504492 3 H py 66 0.383097 2 H d -1 + 89 0.383097 3 H d -1 65 0.379650 2 H d -2 + 88 -0.379650 3 H d -2 40 -0.214101 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116712D+00 + MO Center= 1.8D-10, -1.1D-12, 2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.208928 2 H s 72 -4.208928 3 H s + 31 1.953396 1 O d 1 54 -1.842976 2 H px + 77 -1.842976 3 H px 57 -1.709203 2 H px + 80 -1.709203 3 H px 9 -1.266535 1 O px + 56 1.228206 2 H pz 79 -1.228206 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.157592D+00 + MO Center= -2.0D-10, -1.3D-10, 8.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.509391 1 O s 48 -8.031598 2 H s + 71 -8.031598 3 H s 14 -5.584206 1 O pz + 32 2.084655 1 O d 2 5 1.553581 1 O s + 54 1.494028 2 H px 77 -1.494028 3 H px + 56 -1.118585 2 H pz 79 -1.118585 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.363493D+00 + MO Center= -2.8D-12, 6.9D-11, 1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.625555 1 O px 48 -11.672916 2 H s + 71 11.672916 3 H s 49 -8.399469 2 H s + 72 8.399469 3 H s 31 4.083249 1 O d 1 + 56 -2.450868 2 H pz 79 2.450868 3 H pz + 54 2.227205 2 H px 77 2.227205 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.372231D+00 + MO Center= 3.9D-13, 4.1D-11, 5.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.781907 1 O py 55 -2.431776 2 H py + 78 -2.431776 3 H py 40 1.478659 1 O f -3 + 29 -1.328520 1 O d -1 24 -1.085452 1 O d -1 + 58 -0.931880 2 H py 81 -0.931880 3 H py + 65 0.750695 2 H d -2 88 -0.750695 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.420667D+00 + MO Center= 9.9D-11, -2.5D-12, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.847959 1 O s 14 2.793045 1 O pz + 56 -2.401247 2 H pz 79 -2.401247 3 H pz + 30 -1.706410 1 O d 0 48 -1.243908 2 H s + 71 -1.243908 3 H s 25 -1.174316 1 O d 0 + 27 1.044051 1 O d 2 59 -0.970772 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.503132D+00 + MO Center= -3.8D-11, 4.3D-12, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.412680 2 H s 71 -4.412680 3 H s + 54 -2.716214 2 H px 77 -2.716214 3 H px + 31 -2.128827 1 O d 1 44 1.892239 1 O f 1 + 49 1.249142 2 H s 72 -1.249142 3 H s + 67 -1.125820 2 H d 0 90 1.125820 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.552854D+00 + MO Center= 9.2D-12, -1.8D-11, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.704762 2 H py 78 -2.704762 3 H py + 28 -1.972574 1 O d -2 41 1.703244 1 O f -2 + 23 -1.365652 1 O d -2 65 -0.920596 2 H d -2 + 88 -0.920596 3 H d -2 58 0.908043 2 H py + 81 -0.908043 3 H py 66 0.729572 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.239981D+00 + MO Center= -3.7D-11, 1.1D-13, -3.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.873581 2 H s 71 -1.873581 3 H s + 12 -1.509423 1 O px 49 -1.098518 2 H s + 72 1.098518 3 H s 47 -0.942615 2 H s + 70 0.942615 3 H s 56 0.780573 2 H pz + 79 -0.780573 3 H pz 44 -0.710878 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.324804D+00 + MO Center= 8.2D-11, 1.3D-12, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.865827 1 O s 49 -1.142464 2 H s + 72 -1.142464 3 H s 47 -1.007034 2 H s + 70 -1.007034 3 H s 45 -0.862865 1 O f 2 + 32 0.754064 1 O d 2 30 -0.743845 1 O d 0 + 43 0.593750 1 O f 0 54 -0.557986 2 H px + + Vector 61 Occ=0.000000D+00 E= 3.548405D+00 + MO Center= -4.3D-12, -1.7D-11, -9.9D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998129 1 O py 10 -0.996781 1 O py + 61 -0.340254 2 H d -1 84 -0.340254 3 H d -1 + 60 0.326117 2 H d -2 83 -0.326117 3 H d -2 + 65 -0.285159 2 H d -2 88 0.285159 3 H d -2 + 16 -0.250547 1 O py 66 0.245110 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.647085D+00 + MO Center= 2.9D-13, 3.4D-13, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.627393 2 H d -1 84 -0.627393 3 H d -1 + 60 0.443491 2 H d -2 83 0.443491 3 H d -2 + 65 -0.426533 2 H d -2 88 -0.426533 3 H d -2 + 52 -0.308835 2 H py 75 0.308835 3 H py + 66 -0.263949 2 H d -1 89 0.263949 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.790247D+00 + MO Center= 6.7D-11, 2.3D-12, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.085894 1 O s 14 -1.870801 1 O pz + 54 1.115382 2 H px 77 -1.115382 3 H px + 48 -1.098827 2 H s 71 -1.098827 3 H s + 5 0.952229 1 O s 30 0.909149 1 O d 0 + 43 -0.729935 1 O f 0 49 -0.698807 2 H s + + Vector 64 Occ=0.000000D+00 E= 3.875420D+00 + MO Center= -9.1D-11, -2.3D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.709885 1 O px 48 -1.815554 2 H s + 71 1.815554 3 H s 31 1.433167 1 O d 1 + 54 -1.232581 2 H px 77 -1.232581 3 H px + 49 0.974521 2 H s 72 -0.974521 3 H s + 57 -0.966776 2 H px 80 -0.966776 3 H px + + Vector 65 Occ=0.000000D+00 E= 3.907298D+00 + MO Center= 2.6D-12, -1.8D-13, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.741490 1 O py 55 -1.147978 2 H py + 78 -1.147978 3 H py 29 -0.724957 1 O d -1 + 52 0.641729 2 H py 75 0.641729 3 H py + 60 0.555339 2 H d -2 83 -0.555339 3 H d -2 + 42 0.537591 1 O f -1 61 0.441193 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.992887D+00 + MO Center= -9.0D-12, -1.2D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.651340 2 H py 78 -1.651340 3 H py + 28 -1.221386 1 O d -2 52 -0.874934 2 H py + 75 0.874934 3 H py 66 0.501712 2 H d -1 + 89 -0.501712 3 H d -1 60 -0.486341 2 H d -2 + 83 -0.486341 3 H d -2 23 -0.297523 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.005634D+00 + MO Center= -3.0D-11, -3.7D-11, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.184401 1 O s 56 -2.363227 2 H pz + 79 -2.363227 3 H pz 48 -1.471814 2 H s + 71 -1.471814 3 H s 30 -1.446390 1 O d 0 + 14 1.435907 1 O pz 5 1.364272 1 O s + 49 -1.240213 2 H s 72 -1.240213 3 H s + + Vector 68 Occ=0.000000D+00 E= 4.007252D+00 + MO Center= 8.3D-12, 3.9D-11, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.092912 1 O py 55 -1.500449 2 H py + 78 -1.500449 3 H py 29 -0.826723 1 O d -1 + 52 0.724327 2 H py 75 0.724327 3 H py + 61 -0.616152 2 H d -1 84 -0.616152 3 H d -1 + 10 0.500375 1 O py 65 0.441434 2 H d -2 + + Vector 69 Occ=0.000000D+00 E= 4.072985D+00 + MO Center= 3.6D-11, 1.4D-12, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.188448 1 O px 48 -3.464609 2 H s + 71 3.464609 3 H s 49 -2.596123 2 H s + 72 2.596123 3 H s 56 -2.067718 2 H pz + 79 2.067718 3 H pz 9 1.369703 1 O px + 59 -0.977186 2 H pz 82 0.977186 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.213111D+00 + MO Center= -1.2D-11, 7.8D-13, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.668303 1 O s 5 4.617813 1 O s + 48 -4.095797 2 H s 71 -4.095797 3 H s + 49 -3.772593 2 H s 72 -3.772593 3 H s + 14 -3.129088 1 O pz 54 2.580312 2 H px + 77 -2.580312 3 H px 11 -2.014845 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.356108D+00 + MO Center= 4.7D-11, 1.9D-12, -3.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.707200 1 O px 48 -2.890748 2 H s + 71 2.890748 3 H s 31 1.592606 1 O d 1 + 54 -0.883130 2 H px 77 -0.883130 3 H px + 56 -0.766924 2 H pz 79 0.766924 3 H pz + 51 0.750213 2 H px 74 0.750213 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.708823D+00 + MO Center= 3.5D-13, 8.1D-12, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.766345 1 O d -2 55 -1.684303 2 H py + 78 1.684303 3 H py 41 -1.336339 1 O f -2 + 28 0.867953 1 O d -2 60 0.853692 2 H d -2 + 83 0.853692 3 H d -2 61 -0.777836 2 H d -1 + 84 0.777836 3 H d -1 52 -0.406019 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.746317D+00 + MO Center= -5.4D-11, -5.1D-12, -4.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 6.024229 2 H s 71 -6.024229 3 H s + 49 4.205647 2 H s 72 -4.205647 3 H s + 54 -3.906778 2 H px 77 -3.906778 3 H px + 9 -3.135099 1 O px 12 -2.918159 1 O px + 56 1.596696 2 H pz 79 -1.596696 3 H pz + + Vector 74 Occ=0.000000D+00 E= 4.795584D+00 + MO Center= 4.8D-12, 1.2D-12, -2.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.719234 1 O px 56 -2.613952 2 H pz + 79 2.613952 3 H pz 49 -2.344385 2 H s + 72 2.344385 3 H s 44 1.779574 1 O f 1 + 9 1.760636 1 O px 48 -1.620782 2 H s + 71 1.620782 3 H s 62 -0.999210 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.819418D+00 + MO Center= 3.2D-11, -6.0D-12, -2.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.248619 1 O s 48 -3.367983 2 H s + 71 -3.367983 3 H s 5 1.990216 1 O s + 54 1.915024 2 H px 77 -1.915024 3 H px + 49 -1.672807 2 H s 72 -1.672807 3 H s + 14 -1.641547 1 O pz 11 -1.460335 1 O pz + + Vector 76 Occ=0.000000D+00 E= 5.016557D+00 + MO Center= 1.4D-13, -7.1D-13, -2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.834497 1 O py 13 1.831082 1 O py + 55 -1.599452 2 H py 78 -1.599452 3 H py + 24 -1.198446 1 O d -1 40 0.892704 1 O f -3 + 60 0.875815 2 H d -2 83 -0.875815 3 H d -2 + 7 -0.733765 1 O py 29 -0.704265 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.174145D+00 + MO Center= 9.2D-12, -2.1D-12, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.048331 1 O s 48 -6.499372 2 H s + 71 -6.499372 3 H s 14 -3.670093 1 O pz + 5 2.001692 1 O s 27 2.001108 1 O d 2 + 56 -1.857914 2 H pz 79 -1.857914 3 H pz + 11 -1.611831 1 O pz 32 1.459610 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.621071D+00 + MO Center= 2.2D-12, 3.6D-12, -1.2D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.660265 1 O s 48 -5.752457 2 H s + 71 -5.752457 3 H s 14 -4.604054 1 O pz + 11 -2.974932 1 O pz 54 1.930575 2 H px + 77 -1.930575 3 H px 5 1.871057 1 O s + 25 1.280520 1 O d 0 49 -1.118357 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.947368D+00 + MO Center= -1.7D-12, 7.4D-12, 3.2D-02, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.373883 2 H s 71 8.373883 3 H s + 12 7.895275 1 O px 49 -4.164707 2 H s + 72 4.164707 3 H s 9 3.407929 1 O px + 31 2.615082 1 O d 1 26 2.203179 1 O d 1 + 54 1.959499 2 H px 77 1.959499 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.131104D+00 + MO Center= 2.6D-14, -1.0D-13, 8.3D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.149686 1 O f -1 42 -0.713855 1 O f -1 + 33 -0.448343 1 O f -3 29 0.362322 1 O d -1 + 13 -0.358791 1 O py 55 0.256756 2 H py + 78 0.256756 3 H py 40 0.219111 1 O f -3 + 65 -0.189334 2 H d -2 88 0.189334 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.316397D+00 + MO Center= 2.6D-13, 2.0D-12, -2.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.238384 1 O s 36 0.923739 1 O f 0 + 14 -0.808820 1 O pz 48 -0.737632 2 H s + 71 -0.737632 3 H s 38 0.718793 1 O f 2 + 11 0.437471 1 O pz 5 0.411737 1 O s + 25 -0.398182 1 O d 0 51 -0.390046 2 H px + + Vector 82 Occ=0.000000D+00 E= 6.532622D+00 + MO Center= 1.1D-12, -8.3D-12, 1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.061442 1 O d -1 33 -0.895154 1 O f -3 + 19 -0.776574 1 O d -1 10 -0.692179 1 O py + 35 -0.440731 1 O f -1 29 -0.401127 1 O d -1 + 60 -0.391012 2 H d -2 83 0.391012 3 H d -2 + 52 0.340980 2 H py 75 0.340980 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.605532D+00 + MO Center= -6.2D-13, 2.3D-13, 5.1D-02, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.571546 1 O py 19 0.950930 1 O d -1 + 33 -0.809360 1 O f -3 55 -0.775475 2 H py + 78 -0.775475 3 H py 24 -0.645560 1 O d -1 + 40 0.517050 1 O f -3 58 -0.298037 2 H py + 81 -0.298037 3 H py 65 0.292831 2 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.678583D+00 + MO Center= -7.8D-12, 8.4D-13, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.345626 1 O d 0 20 -1.104332 1 O d 0 + 14 -1.019483 1 O pz 4 0.600075 1 O s + 56 0.573605 2 H pz 79 0.573605 3 H pz + 32 -0.473844 1 O d 2 22 -0.464901 1 O d 2 + 11 -0.447208 1 O pz 54 0.399647 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.694251D+00 + MO Center= 1.4D-11, -2.4D-10, 3.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.993884 2 H s 71 -1.993884 3 H s + 9 -1.667270 1 O px 26 -1.080450 1 O d 1 + 39 1.026736 1 O f 3 54 -0.830310 2 H px + 77 -0.830310 3 H px 12 -0.820636 1 O px + 31 -0.709319 1 O d 1 37 -0.712553 1 O f 1 + + Vector 86 Occ=0.000000D+00 E= 6.695111D+00 + MO Center= -3.5D-13, 2.4D-10, 6.9D-02, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.401456 1 O d -2 18 -1.258110 1 O d -2 + 55 -0.967960 2 H py 78 0.967960 3 H py + 41 -0.537895 1 O f -2 65 0.394789 2 H d -2 + 88 0.394789 3 H d -2 28 0.279583 1 O d -2 + 66 -0.243501 2 H d -1 89 0.243501 3 H d -1 + + Vector 87 Occ=0.000000D+00 E= 6.724920D+00 + MO Center= 4.4D-13, 4.8D-13, 4.7D-02, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.332944 1 O f -2 23 -0.808274 1 O d -2 + 28 0.476399 1 O d -2 52 0.460797 2 H py + 75 -0.460797 3 H py 60 -0.432680 2 H d -2 + 83 -0.432680 3 H d -2 41 -0.364335 1 O f -2 + 61 0.364983 2 H d -1 84 -0.364983 3 H d -1 + + Vector 88 Occ=0.000000D+00 E= 6.900070D+00 + MO Center= 4.8D-13, 6.6D-13, -2.4D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.398872 1 O pz 38 0.886781 1 O f 2 + 2 0.875020 1 O s 48 0.714527 2 H s + 71 0.714527 3 H s 36 -0.706377 1 O f 0 + 56 -0.696616 2 H pz 79 -0.696616 3 H pz + 4 -0.680581 1 O s 1 0.657395 1 O s + + Vector 89 Occ=0.000000D+00 E= 7.253882D+00 + MO Center= -9.9D-12, -4.9D-13, 5.1D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.917658 1 O s 27 1.932098 1 O d 2 + 25 -1.437941 1 O d 0 48 -1.317526 2 H s + 71 -1.317526 3 H s 22 -0.977294 1 O d 2 + 56 -0.913817 2 H pz 79 -0.913817 3 H pz + 47 -0.823030 2 H s 70 -0.823030 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.291688D+00 + MO Center= 1.1D-11, 1.3D-12, 1.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.066455 2 H s 71 3.066455 3 H s + 12 2.927480 1 O px 26 2.488673 1 O d 1 + 9 1.860243 1 O px 49 -1.297690 2 H s + 72 1.297690 3 H s 47 -1.108370 2 H s + 70 1.108370 3 H s 37 -1.084018 1 O f 1 + + Vector 91 Occ=0.000000D+00 E= 8.132233D+00 + MO Center= 2.6D-13, 5.1D-13, -8.4D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.144722 2 H s 71 -5.144722 3 H s + 9 -3.972485 1 O px 12 -3.098957 1 O px + 54 -2.024496 2 H px 77 -2.024496 3 H px + 56 1.921956 2 H pz 79 -1.921956 3 H pz + 49 1.843381 2 H s 72 -1.843381 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.461793D+01 + MO Center= 4.2D-12, 8.9D-13, -6.8D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.597315 1 O s 1 4.713150 1 O s + 4 4.097614 1 O s 11 -2.994732 1 O pz + 48 -2.929602 2 H s 71 -2.929602 3 H s + 3 -2.681098 1 O s 54 2.082625 2 H px + 77 -2.082625 3 H px 56 -1.859114 2 H pz + center of mass -------------- @@ -769,9 +1482,9 @@ task dft raman This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -797,7 +1510,7 @@ task dft raman 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. @@ -809,11 +1522,11 @@ task dft raman Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 @@ -841,14 +1554,15 @@ task dft raman ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.12 | + | CPU | 0.01 | 1.19 | ---------------------------------------- - | WALL | 0.02 | 0.23 | + | WALL | 0.02 | 2.05 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 31.8 +@ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 7.3 @@ -864,6 +1578,10 @@ task dft raman 2 Stretch 1 3 0.96532 -0.00588 3 Bend 2 1 3 103.74015 -0.00098 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -899,9 +1617,9 @@ task dft raman This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -927,7 +1645,7 @@ task dft raman 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. @@ -939,48 +1657,48 @@ task dft raman Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 5.0 - Time prior to 1st pass: 5.0 + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 411711213 + Max. records in memory = 9 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.08 13079238 - Stack Space remaining (MW): 13.11 13106596 + Heap Space remaining (MW): 125.21 125209804 + Stack Space remaining (MW): 208.70 208703948 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660413620 -8.55D+01 2.13D-04 5.52D-04 5.1 - d= 0,ls=0.0,diis 2 -76.4660632123 -2.19D-05 8.76D-05 2.38D-04 5.2 - d= 0,ls=0.0,diis 3 -76.4660648699 -1.66D-06 4.59D-05 2.22D-04 5.3 - d= 0,ls=0.0,diis 4 -76.4660831634 -1.83D-05 3.16D-06 7.75D-07 5.3 - d= 0,ls=0.0,diis 5 -76.4660832336 -7.02D-08 3.49D-07 1.06D-08 5.4 - d= 0,ls=0.0,diis 6 -76.4660832347 -1.03D-09 1.38D-08 9.63D-12 5.4 + d= 0,ls=0.0,diis 1 -76.4660413621 -8.55D+01 2.13D-04 5.52D-04 7.9 + d= 0,ls=0.0,diis 2 -76.4660632123 -2.19D-05 8.76D-05 2.38D-04 8.4 + d= 0,ls=0.0,diis 3 -76.4660648699 -1.66D-06 4.59D-05 2.22D-04 8.9 + d= 0,ls=0.0,diis 4 -76.4660831634 -1.83D-05 3.16D-06 7.75D-07 9.3 + d= 0,ls=0.0,diis 5 -76.4660832337 -7.02D-08 3.49D-07 1.06D-08 9.9 + d= 0,ls=0.0,diis 6 -76.4660832347 -1.03D-09 1.38D-08 9.63D-12 10.6 - Total DFT energy = -76.466083234671 - One electron energy = -122.715623575266 - Coulomb energy = 46.522775087526 + Total DFT energy = -76.466083234692 + One electron energy = -122.715623575267 + Coulomb energy = 46.522775087519 Exchange-Corr. energy = -9.309455874839 - Nuclear repulsion energy = 9.036221127907 + Nuclear repulsion energy = 9.036221127895 - Numeric. integr. density = 10.000002457006 + Numeric. integr. density = 10.000002457005 - Total iterative time = 0.4s + Total iterative time = 3.2s @@ -988,60 +1706,71 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878214D+01 - MO Center= -4.3D-10, -1.6D-18, 1.2D-01, r^2= 1.5D-02 + MO Center= -4.3D-10, -1.9D-17, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.973964 1 O s + 1 0.973964 1 O s 3 0.050587 1 O s Vector 2 Occ=2.000000D+00 E=-9.299922D-01 - MO Center= -8.2D-10, 1.3D-16, -8.3D-02, r^2= 5.0D-01 + MO Center= -8.2D-10, -1.2D-14, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482989 1 O s 4 0.282226 1 O s + 3 0.143314 1 O s 47 0.094055 2 H s + 70 0.094055 3 H s 11 -0.081715 1 O pz + 48 0.078428 2 H s 71 0.078428 3 H s + 8 -0.069245 1 O pz 5 0.034064 1 O s Vector 3 Occ=2.000000D+00 E=-4.831361D-01 - MO Center= 3.4D-10, -1.5D-16, -9.6D-02, r^2= 7.8D-01 + MO Center= 3.4D-10, -4.3D-14, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325417 1 O px 6 0.300717 1 O px 48 0.225249 2 H s 71 -0.225249 3 H s + 47 0.147086 2 H s 70 -0.147086 3 H s + 12 0.144977 1 O px 49 0.052364 2 H s + 72 -0.052364 3 H s Vector 4 Occ=2.000000D+00 E=-3.463817D-01 - MO Center= -3.1D-10, 9.3D-16, 1.8D-01, r^2= 7.6D-01 + MO Center= -3.1D-10, 1.7D-13, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359603 1 O pz 4 0.344100 1 O s 8 0.320055 1 O pz 14 0.206803 1 O pz 2 0.199619 1 O s 48 -0.175150 2 H s - 71 -0.175150 3 H s + 71 -0.175150 3 H s 5 0.102256 1 O s + 47 -0.086660 2 H s 70 -0.086660 3 H s Vector 5 Occ=2.000000D+00 E=-2.693241D-01 - MO Center= -4.4D-10, -7.6D-16, 7.3D-02, r^2= 7.2D-01 + MO Center= -4.4D-10, -1.4D-13, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428288 1 O py 7 0.365089 1 O py - 13 0.324788 1 O py + 13 0.324788 1 O py 16 0.054779 1 O py + 55 0.031112 2 H py 78 0.031112 3 H py Vector 6 Occ=0.000000D+00 E=-3.268044D-02 - MO Center= 4.4D-09, -9.3D-15, -7.7D-01, r^2= 7.2D+00 + MO Center= 3.7D-09, -3.4D-11, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.474686 1 O s 50 -0.460282 2 H s 73 -0.460282 3 H s 4 0.364473 1 O s 49 -0.352734 2 H s 72 -0.352734 3 H s 14 -0.191694 1 O pz 2 0.151681 1 O s + 48 -0.145215 2 H s 71 -0.145215 3 H s Vector 7 Occ=0.000000D+00 E= 1.495628D-02 - MO Center= -1.1D-08, 5.2D-15, -7.7D-01, r^2= 1.5D+01 + MO Center= -1.2D-08, -1.7D-11, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.612716 2 H s 73 -2.612716 3 H s 49 0.795707 2 H s 72 -0.795707 3 H s 15 -0.641016 1 O px 12 -0.339606 1 O px 48 0.157658 2 H s 71 -0.157658 3 H s + 9 -0.128880 1 O px 59 0.099924 2 H pz Vector 8 Occ=0.000000D+00 E= 6.574366D-02 - MO Center= 4.3D-08, 2.8D-14, -7.2D-02, r^2= 1.4D+01 + MO Center= 4.2D-08, -1.8D-10, -7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.370085 1 O s 49 -2.110737 2 H s @@ -1051,14 +1780,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.688523 3 H px 59 -0.541246 2 H pz Vector 9 Occ=0.000000D+00 E= 9.422570D-02 - MO Center= 1.5D-10, -7.2D-15, 3.5D-01, r^2= 7.1D+00 + MO Center= 1.5D-10, 1.9D-10, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.491757 1 O py 58 -0.307444 2 H py - 81 -0.307444 3 H py + 81 -0.307444 3 H py 10 -0.144246 1 O py + 29 -0.134854 1 O d -1 7 -0.133990 1 O py + 13 -0.063434 1 O py 65 0.044982 2 H d -2 + 88 -0.044982 3 H d -2 66 -0.030556 2 H d -1 Vector 10 Occ=0.000000D+00 E= 9.868144D-02 - MO Center= -5.4D-08, 2.9D-15, 1.6D-01, r^2= 8.1D+00 + MO Center= -6.2D-08, 7.6D-11, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.467255 1 O pz 49 0.594714 2 H s @@ -1068,7 +1800,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.275734 3 H px 4 0.251059 1 O s Vector 11 Occ=0.000000D+00 E= 1.002086D-01 - MO Center= 1.7D-08, -6.2D-16, -8.2D-01, r^2= 1.1D+01 + MO Center= 2.6D-08, 5.0D-12, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.887615 2 H s 73 -2.887615 3 H s @@ -1078,17 +1810,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 82 -0.903016 3 H pz 12 -0.538022 1 O px Vector 12 Occ=0.000000D+00 E= 1.477023D-01 - MO Center= 1.8D-08, 1.1D-14, 6.4D-01, r^2= 8.8D+00 + MO Center= 1.8D-08, 3.3D-11, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.211003 1 O px 49 -2.844879 2 H s 72 2.844879 3 H s 50 -2.154571 2 H s 73 2.154571 3 H s 12 1.384824 1 O px 48 -0.935707 2 H s 71 0.935707 3 H s - 31 0.577224 1 O d 1 + 31 0.577224 1 O d 1 54 0.144845 2 H px Vector 13 Occ=0.000000D+00 E= 1.677130D-01 - MO Center= 2.0D-08, -3.9D-15, -1.8D-01, r^2= 6.3D+00 + MO Center= 2.0D-08, -1.4D-11, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.468321 1 O s 49 -1.655475 2 H s @@ -1098,27 +1830,27 @@ TDDFT h2o BP86/aug-cc-pVTZ 4 0.444474 1 O s 30 -0.422397 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.908806D-01 - MO Center= 2.7D-09, -1.2D-14, -5.0D-01, r^2= 5.9D+00 + MO Center= 2.7D-09, -2.7D-11, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.575598 2 H py 81 -1.575598 3 H py 28 -0.470898 1 O d -2 55 0.228424 2 H py 78 -0.228424 3 H py 65 -0.184356 2 H d -2 88 -0.184356 3 H d -2 66 0.166365 2 H d -1 - 89 -0.166365 3 H d -1 + 89 -0.166365 3 H d -1 41 0.071731 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138537D-01 - MO Center= -3.3D-09, -6.3D-15, -2.7D-01, r^2= 6.4D+00 + MO Center= -3.3D-09, -4.2D-10, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.983094 1 O py 58 -1.719757 2 H py 81 -1.719757 3 H py 13 1.479191 1 O py 29 -0.393702 1 O d -1 55 -0.268968 2 H py 78 -0.268968 3 H py 65 0.246688 2 H d -2 - 88 -0.246688 3 H d -2 + 88 -0.246688 3 H d -2 66 -0.131235 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.156112D-01 - MO Center= -2.6D-08, -4.4D-15, 2.4D-01, r^2= 6.8D+00 + MO Center= -2.6D-08, 3.9D-10, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.583261 1 O s 49 -3.855146 2 H s @@ -1128,7 +1860,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 0.631100 2 H pz 82 0.631100 3 H pz Vector 17 Occ=0.000000D+00 E= 3.077501D-01 - MO Center= -3.3D-07, -4.4D-15, -3.1D-01, r^2= 8.0D+00 + MO Center= -3.3D-07, -1.2D-12, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 3.987596 2 H px 80 3.987600 3 H px @@ -1138,27 +1870,27 @@ TDDFT h2o BP86/aug-cc-pVTZ 50 0.835142 2 H s 73 -0.835141 3 H s Vector 18 Occ=0.000000D+00 E= 3.121412D-01 - MO Center= 4.8D-07, -2.6D-16, -8.2D-01, r^2= 8.0D+00 + MO Center= 4.8D-07, 3.9D-12, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.670227 1 O s 49 -4.849687 2 H s - 72 -4.849681 3 H s 4 4.128243 1 O s + 72 -4.849682 3 H s 4 4.128243 1 O s 57 2.087233 2 H px 80 -2.087226 3 H px 59 -1.785236 2 H pz 82 -1.785239 3 H pz 50 -0.750973 2 H s 73 -0.750975 3 H s Vector 19 Occ=0.000000D+00 E= 3.240693D-01 - MO Center= -1.5D-07, -8.5D-16, -9.0D-01, r^2= 7.4D+00 + MO Center= -1.5D-07, 2.7D-12, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.737068 2 H s 72 -7.737068 3 H s 57 -2.995707 2 H px 80 -2.995707 3 H px - 59 2.143750 2 H pz 82 -2.143751 3 H pz + 59 2.143751 2 H pz 82 -2.143751 3 H pz 50 2.005772 2 H s 73 -2.005772 3 H s 15 -1.943175 1 O px 12 -1.649512 1 O px Vector 20 Occ=0.000000D+00 E= 4.553791D-01 - MO Center= 4.5D-08, -4.8D-17, 2.2D-01, r^2= 6.2D+00 + MO Center= 4.5D-08, 1.5D-11, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.618988 2 H s 72 -9.618989 3 H s @@ -1168,7 +1900,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 71 -1.901980 3 H s 50 1.497828 2 H s Vector 21 Occ=0.000000D+00 E= 4.944955D-01 - MO Center= -2.2D-08, -1.4D-15, -6.4D-01, r^2= 4.1D+00 + MO Center= -2.2D-08, -1.5D-13, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.995230 1 O s 49 -4.460651 2 H s @@ -1178,7 +1910,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 30 -0.897166 1 O d 0 14 0.865872 1 O pz Vector 22 Occ=0.000000D+00 E= 5.451787D-01 - MO Center= -1.5D-08, -2.1D-15, 2.9D-01, r^2= 4.2D+00 + MO Center= -1.5D-08, -3.3D-12, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.139134 1 O s 49 -1.992376 2 H s @@ -1187,6 +1919,706 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 1.008637 2 H pz 82 1.008637 3 H pz 4 0.997262 1 O s 57 0.614244 2 H px + Vector 23 Occ=0.000000D+00 E= 5.663822D-01 + MO Center= 2.1D-09, 6.4D-11, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.536878 1 O py 29 -1.344161 1 O d -1 + 13 1.335624 1 O py 58 -1.339404 2 H py + 81 -1.339404 3 H py 66 -0.380984 2 H d -1 + 89 -0.380984 3 H d -1 55 -0.311400 2 H py + 78 -0.311400 3 H py 65 0.190805 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.680335D-01 + MO Center= -7.4D-10, -2.1D-11, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936854 1 O d -2 58 -1.703078 2 H py + 81 1.703078 3 H py 65 0.575069 2 H d -2 + 88 0.575069 3 H d -2 55 -0.485872 2 H py + 78 0.485872 3 H py 66 -0.414114 2 H d -1 + 89 0.414114 3 H d -1 41 -0.215695 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.571975D-01 + MO Center= -2.8D-09, 1.1D-11, -9.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.519630 1 O s 48 2.191743 2 H s + 71 2.191743 3 H s 49 -2.086969 2 H s + 72 -2.086969 3 H s 4 -1.242790 1 O s + 32 -1.243378 1 O d 2 17 -0.685985 1 O pz + 30 0.670044 1 O d 0 57 0.655307 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.875133D-01 + MO Center= -7.3D-10, 4.5D-11, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.940388 1 O py 58 -1.528659 2 H py + 81 -1.528659 3 H py 29 -1.306960 1 O d -1 + 65 0.965797 2 H d -2 88 -0.965797 3 H d -2 + 16 0.836675 1 O py 55 -0.577686 2 H py + 78 -0.577686 3 H py 10 -0.439009 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.028915D-01 + MO Center= -6.3D-08, -6.7D-11, 6.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.807582 1 O s 4 8.741629 1 O s + 14 -6.344035 1 O pz 49 -5.743742 2 H s + 72 -5.743741 3 H s 48 -4.406592 2 H s + 71 -4.406592 3 H s 54 1.469277 2 H px + 77 -1.469277 3 H px 17 -1.294732 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.372482D-01 + MO Center= 2.7D-08, -4.2D-12, -7.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.135266 2 H s 71 -2.135266 3 H s + 49 -2.084138 2 H s 72 2.084138 3 H s + 31 -1.711833 1 O d 1 12 -0.947184 1 O px + 59 -0.742467 2 H pz 82 0.742467 3 H pz + 57 0.445591 2 H px 80 0.445591 3 H px + + Vector 29 Occ=0.000000D+00 E= 7.374065D-01 + MO Center= -6.4D-11, -3.7D-11, -4.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.287503 1 O py 29 0.744441 1 O d -1 + 66 -0.647404 2 H d -1 89 -0.647404 3 H d -1 + 10 -0.387156 1 O py 65 -0.351922 2 H d -2 + 88 0.351922 3 H d -2 58 -0.308424 2 H py + 81 -0.308424 3 H py 7 -0.154437 1 O py + + Vector 30 Occ=0.000000D+00 E= 7.683692D-01 + MO Center= 1.5D-09, 1.1D-11, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911671 2 H d -1 89 -0.911671 3 H d -1 + 58 0.636085 2 H py 81 -0.636085 3 H py + 65 -0.459374 2 H d -2 88 -0.459374 3 H d -2 + 28 -0.201934 1 O d -2 23 -0.111163 1 O d -2 + 41 0.038933 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.894711D-01 + MO Center= 6.7D-08, -7.6D-12, -6.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.778048 1 O px 15 3.191520 1 O px + 49 -3.094176 2 H s 72 3.094177 3 H s + 59 -2.800403 2 H pz 82 2.800403 3 H pz + 48 -2.127462 2 H s 71 2.127462 3 H s + 57 -1.471239 2 H px 80 -1.471239 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.939265D-01 + MO Center= -8.3D-09, -5.2D-12, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.259021 1 O s 49 -2.650007 2 H s + 72 -2.650008 3 H s 48 2.210940 2 H s + 71 2.210940 3 H s 32 -1.676593 1 O d 2 + 30 -1.095969 1 O d 0 57 1.054594 2 H px + 80 -1.054593 3 H px 14 0.901311 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.574205D-01 + MO Center= -2.6D-07, -1.5D-12, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.679338 1 O s 5 4.816117 1 O s + 49 -4.229544 2 H s 72 -4.229546 3 H s + 59 -1.918461 2 H pz 82 -1.918461 3 H pz + 57 1.854212 2 H px 80 -1.854212 3 H px + 14 1.239548 1 O pz 68 -1.104893 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.641895D-01 + MO Center= 2.4D-07, -1.5D-12, -5.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.815603 2 H s 72 -7.815603 3 H s + 57 -3.850794 2 H px 80 -3.850794 3 H px + 31 2.129987 1 O d 1 48 -1.797605 2 H s + 71 1.797604 3 H s 12 1.314997 1 O px + 69 1.283198 2 H d 2 92 -1.283198 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.851517D-01 + MO Center= -2.0D-09, -1.9D-12, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.802257 2 H d -1 89 0.802257 3 H d -1 + 29 -0.683056 1 O d -1 13 -0.570436 1 O py + 65 -0.499286 2 H d -2 88 0.499286 3 H d -2 + 58 0.468313 2 H py 81 0.468313 3 H py + 10 -0.419661 1 O py 16 -0.400759 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.720672D-01 + MO Center= 3.5D-09, -4.2D-13, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.672125 1 O d 1 48 -1.471023 2 H s + 71 1.471023 3 H s 49 1.365422 2 H s + 72 -1.365422 3 H s 68 -1.028343 2 H d 1 + 91 -1.028343 3 H d 1 67 0.962403 2 H d 0 + 90 -0.962403 3 H d 0 12 -0.430638 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.017870D+00 + MO Center= 3.9D-08, -1.3D-12, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.403731 1 O s 48 -1.130726 2 H s + 71 -1.130727 3 H s 69 1.015503 2 H d 2 + 92 1.015503 3 H d 2 5 0.829861 1 O s + 67 -0.828391 2 H d 0 90 -0.828391 3 H d 0 + 57 -0.632174 2 H px 80 0.632174 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.030919D+00 + MO Center= -3.6D-11, 9.7D-12, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.329257 2 H d -2 88 -1.329257 3 H d -2 + 28 1.222650 1 O d -2 66 -0.665101 2 H d -1 + 89 0.665101 3 H d -1 58 0.427706 2 H py + 81 -0.427706 3 H py 55 -0.091292 2 H py + 78 0.091292 3 H py 23 -0.067308 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.084609D+00 + MO Center= -4.1D-08, 4.2D-12, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.665647 1 O px 49 -10.555887 2 H s + 72 10.555887 3 H s 48 -8.541454 2 H s + 71 8.541454 3 H s 31 4.917124 1 O d 1 + 57 2.583389 2 H px 80 2.583389 3 H px + 15 2.239787 1 O px 54 1.677448 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.287567D+00 + MO Center= 1.2D-08, -6.8D-12, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.746519 1 O d -2 55 -2.162008 2 H py + 78 2.162008 3 H py 58 -1.300215 2 H py + 81 1.300214 3 H py 66 -1.037754 2 H d -1 + 89 1.037753 3 H d -1 65 0.856958 2 H d -2 + 88 0.856958 3 H d -2 41 -0.316599 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.321364D+00 + MO Center= -1.4D-08, 1.0D-12, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.099526 1 O pz 30 -2.707734 1 O d 0 + 4 2.336302 1 O s 56 -2.114780 2 H pz + 79 -2.114780 3 H pz 32 2.027613 1 O d 2 + 5 1.862341 1 O s 49 -1.467280 2 H s + 72 -1.467279 3 H s 59 -1.225609 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.342600D+00 + MO Center= -1.2D-08, -1.9D-12, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.153029 1 O py 55 -2.200785 2 H py + 78 -2.200785 3 H py 29 -2.087724 1 O d -1 + 58 -1.383901 2 H py 81 -1.383901 3 H py + 65 1.126077 2 H d -2 88 -1.126077 3 H d -2 + 16 0.855057 1 O py 66 -0.800004 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.531523D+00 + MO Center= 5.1D-08, -3.4D-12, -1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.221560 1 O s 5 9.555672 1 O s + 49 -6.915067 2 H s 72 -6.915065 3 H s + 14 -6.168339 1 O pz 48 -5.731693 2 H s + 71 -5.731690 3 H s 54 2.813625 2 H px + 77 -2.813626 3 H px 17 -1.522877 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.572572D+00 + MO Center= -2.6D-08, 3.0D-13, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.506535 1 O px 48 -3.985744 2 H s + 71 3.985747 3 H s 49 -2.849773 2 H s + 72 2.849778 3 H s 56 -2.535064 2 H pz + 79 2.535065 3 H pz 15 2.084485 1 O px + 59 -2.068941 2 H pz 82 2.068941 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.676514D+00 + MO Center= -1.4D-08, -1.8D-13, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.234343 2 H s 72 -4.234343 3 H s + 12 4.030863 1 O px 48 -2.540866 2 H s + 71 2.540866 3 H s 31 2.023988 1 O d 1 + 57 -1.950690 2 H px 80 -1.950690 3 H px + 54 -1.677939 2 H px 77 -1.677939 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.793973D+00 + MO Center= -8.9D-09, -6.7D-13, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.342294 2 H s 72 -1.342294 3 H s + 5 1.299341 1 O s 14 1.097623 1 O pz + 2 0.923103 1 O s 4 0.854712 1 O s + 48 0.771358 2 H s 71 0.771358 3 H s + 68 -0.713301 2 H d 1 91 0.713301 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.927368D+00 + MO Center= -1.3D-09, 9.1D-12, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993055 1 O d -1 40 0.723462 1 O f -3 + 29 -0.627358 1 O d -1 16 0.363294 1 O py + 65 -0.279123 2 H d -2 88 0.279123 3 H d -2 + 58 -0.207383 2 H py 81 -0.207383 3 H py + 13 -0.199653 1 O py 66 0.080019 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.981402D+00 + MO Center= 6.4D-10, -6.6D-13, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.889465 1 O f -2 23 0.877892 1 O d -2 + 28 -0.849851 1 O d -2 65 0.256740 2 H d -2 + 88 0.256740 3 H d -2 66 -0.213436 2 H d -1 + 89 0.213436 3 H d -1 58 0.152483 2 H py + 81 -0.152483 3 H py 55 0.131836 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007783D+00 + MO Center= -7.3D-10, -2.9D-12, 2.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.519675 1 O s 48 -6.131205 2 H s + 71 -6.131205 3 H s 14 -4.303816 1 O pz + 5 1.607680 1 O s 54 1.183508 2 H px + 77 -1.183508 3 H px 32 1.163611 1 O d 2 + 56 -1.110468 2 H pz 79 -1.110468 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.059873D+00 + MO Center= -1.1D-08, -4.6D-12, 3.4D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.608580 1 O s 5 4.753118 1 O s + 49 -3.894269 2 H s 72 -3.894268 3 H s + 14 -3.312147 1 O pz 48 -2.991140 2 H s + 71 -2.991140 3 H s 54 2.289659 2 H px + 77 -2.289659 3 H px 57 1.278654 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.104762D+00 + MO Center= -4.0D-10, -2.4D-13, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.290875 1 O f -1 29 -1.099133 1 O d -1 + 13 0.838510 1 O py 55 -0.510859 2 H py + 78 -0.510859 3 H py 65 0.383451 2 H d -2 + 88 -0.383451 3 H d -2 66 0.375974 2 H d -1 + 89 0.375974 3 H d -1 58 -0.199911 2 H py + + Vector 52 Occ=0.000000D+00 E= 2.115717D+00 + MO Center= -2.4D-08, -1.9D-13, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.034922 2 H s 72 -4.034922 3 H s + 31 1.991608 1 O d 1 54 -1.738140 2 H px + 77 -1.738140 3 H px 57 -1.659876 2 H px + 80 -1.659876 3 H px 9 -1.201092 1 O px + 56 1.157593 2 H pz 79 -1.157593 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.159338D+00 + MO Center= 3.1D-08, -1.7D-12, 9.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.322139 1 O s 48 -8.307741 2 H s + 71 -8.307741 3 H s 14 -5.858496 1 O pz + 32 2.095694 1 O d 2 5 1.991538 1 O s + 54 1.716633 2 H px 77 -1.716634 3 H px + 56 -1.223546 2 H pz 79 -1.223546 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.369637D+00 + MO Center= -1.6D-08, 6.3D-12, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.591879 1 O px 48 -11.467444 2 H s + 71 11.467445 3 H s 49 -8.178339 2 H s + 72 8.178339 3 H s 31 4.050756 1 O d 1 + 56 -2.461089 2 H pz 79 2.461090 3 H pz + 54 2.209495 2 H px 77 2.209495 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.375406D+00 + MO Center= -3.3D-10, -4.8D-12, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.745631 1 O py 55 -2.403456 2 H py + 78 -2.403456 3 H py 40 1.491648 1 O f -3 + 29 -1.321149 1 O d -1 24 -1.058963 1 O d -1 + 58 -0.929736 2 H py 81 -0.929736 3 H py + 65 0.760470 2 H d -2 88 -0.760470 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.409824D+00 + MO Center= 3.4D-08, 2.1D-12, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.737958 1 O s 14 2.777385 1 O pz + 56 -2.353354 2 H pz 79 -2.353352 3 H pz + 30 -1.688395 1 O d 0 48 -1.171391 2 H s + 71 -1.171386 3 H s 25 -1.145110 1 O d 0 + 27 1.032045 1 O d 2 59 -0.961071 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.506044D+00 + MO Center= -1.2D-08, 5.0D-13, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.429587 2 H s 71 -4.429586 3 H s + 54 -2.677186 2 H px 77 -2.677186 3 H px + 31 -2.181658 1 O d 1 44 1.897040 1 O f 1 + 49 1.327990 2 H s 72 -1.327989 3 H s + 67 -1.115573 2 H d 0 90 1.115573 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.547886D+00 + MO Center= 3.5D-11, -2.1D-12, -5.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.651803 2 H py 78 -2.651803 3 H py + 28 -1.967454 1 O d -2 41 1.696582 1 O f -2 + 23 -1.334006 1 O d -2 65 -0.921713 2 H d -2 + 88 -0.921713 3 H d -2 58 0.896304 2 H py + 81 -0.896304 3 H py 66 0.717891 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.223664D+00 + MO Center= 4.0D-09, 6.2D-15, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.945720 2 H s 71 -1.945720 3 H s + 12 -1.606368 1 O px 49 -1.065230 2 H s + 72 1.065230 3 H s 47 -0.957212 2 H s + 70 0.957212 3 H s 56 0.782830 2 H pz + 79 -0.782830 3 H pz 44 -0.704954 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.317450D+00 + MO Center= -7.4D-09, 1.5D-13, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.906655 1 O s 49 -1.173481 2 H s + 72 -1.173481 3 H s 47 -1.005560 2 H s + 70 -1.005560 3 H s 45 -0.852134 1 O f 2 + 32 0.728933 1 O d 2 30 -0.706846 1 O d 0 + 43 0.576142 1 O f 0 56 -0.536855 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.538115D+00 + MO Center= -1.1D-09, -8.5D-13, -9.2D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.011318 1 O py 7 1.000235 1 O py + 61 -0.338460 2 H d -1 84 -0.338460 3 H d -1 + 60 0.318950 2 H d -2 83 -0.318950 3 H d -2 + 65 -0.281253 2 H d -2 88 0.281253 3 H d -2 + 16 -0.244893 1 O py 66 0.239250 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.638632D+00 + MO Center= 2.0D-09, 2.7D-14, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.626108 2 H d -1 84 -0.626108 3 H d -1 + 60 0.450346 2 H d -2 83 0.450346 3 H d -2 + 65 -0.410773 2 H d -2 88 -0.410773 3 H d -2 + 52 -0.293581 2 H py 75 0.293581 3 H py + 66 -0.273416 2 H d -1 89 0.273416 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.792391D+00 + MO Center= 9.7D-09, -3.8D-14, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.345397 1 O s 14 -1.808920 1 O pz + 48 -1.182037 2 H s 71 -1.182037 3 H s + 54 1.093196 2 H px 77 -1.093196 3 H px + 5 1.028175 1 O s 30 0.840047 1 O d 0 + 49 -0.773124 2 H s 72 -0.773124 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.860340D+00 + MO Center= -9.6D-09, -2.5D-13, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.742589 1 O px 48 -1.940367 2 H s + 71 1.940367 3 H s 31 1.442253 1 O d 1 + 54 -1.103758 2 H px 77 -1.103758 3 H px + 57 -0.932680 2 H px 80 -0.932680 3 H px + 49 0.862044 2 H s 72 -0.862044 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.911496D+00 + MO Center= 2.8D-09, -1.3D-14, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.626293 1 O py 55 -1.065271 2 H py + 78 -1.065271 3 H py 29 -0.676714 1 O d -1 + 52 0.614287 2 H py 75 0.614287 3 H py + 60 0.554036 2 H d -2 83 -0.554036 3 H d -2 + 42 0.538049 1 O f -1 61 0.467587 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.989098D+00 + MO Center= -1.2D-09, -7.6D-14, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.645433 2 H py 78 -1.645433 3 H py + 28 -1.223348 1 O d -2 52 -0.884654 2 H py + 75 0.884654 3 H py 66 0.496008 2 H d -1 + 89 -0.496008 3 H d -1 60 -0.469920 2 H d -2 + 83 -0.469920 3 H d -2 23 -0.295730 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 3.999049D+00 + MO Center= -2.5D-09, 1.4D-12, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.144977 1 O py 55 -1.532972 2 H py + 78 -1.532972 3 H py 29 -0.855073 1 O d -1 + 52 0.753660 2 H py 75 0.753660 3 H py + 61 -0.590478 2 H d -1 84 -0.590478 3 H d -1 + 10 0.463382 1 O py 65 0.456491 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.012011D+00 + MO Center= -2.0D-08, -9.4D-13, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.722720 1 O s 56 -2.330344 2 H pz + 79 -2.330344 3 H pz 14 1.656503 1 O pz + 30 -1.523579 1 O d 0 48 -1.236677 2 H s + 71 -1.236677 3 H s 5 1.212067 1 O s + 32 1.130496 1 O d 2 49 -1.121709 2 H s + + Vector 69 Occ=0.000000D+00 E= 4.059199D+00 + MO Center= 3.3D-08, 1.0D-13, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.941183 1 O px 48 -3.280563 2 H s + 71 3.280563 3 H s 49 -2.580945 2 H s + 72 2.580945 3 H s 56 -1.987262 2 H pz + 79 1.987262 3 H pz 9 1.349137 1 O px + 59 -0.943640 2 H pz 82 0.943640 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.197547D+00 + MO Center= -7.1D-09, 6.2D-14, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.406993 1 O s 5 4.542607 1 O s + 48 -3.924836 2 H s 71 -3.924836 3 H s + 49 -3.725184 2 H s 72 -3.725185 3 H s + 14 -3.018172 1 O pz 54 2.532041 2 H px + 77 -2.532041 3 H px 11 -1.956508 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.331586D+00 + MO Center= 5.7D-09, 2.0D-13, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.851811 1 O px 48 -3.062996 2 H s + 71 3.062996 3 H s 31 1.620306 1 O d 1 + 56 -0.862797 2 H pz 79 0.862797 3 H pz + 54 -0.800232 2 H px 77 -0.800232 3 H px + 51 0.746315 2 H px 74 0.746315 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.688313D+00 + MO Center= 5.2D-09, 7.7D-13, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.720789 1 O d -2 55 -1.627453 2 H py + 78 1.627453 3 H py 41 -1.320501 1 O f -2 + 28 0.849572 1 O d -2 60 0.853194 2 H d -2 + 83 0.853194 3 H d -2 61 -0.763740 2 H d -1 + 84 0.763740 3 H d -1 52 -0.392808 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.723731D+00 + MO Center= -8.0D-09, -6.4D-13, -4.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.067808 2 H s 71 -5.067808 3 H s + 54 -3.678167 2 H px 77 -3.678167 3 H px + 49 3.316519 2 H s 72 -3.316519 3 H s + 9 -2.463470 1 O px 12 -1.994830 1 O px + 26 -1.539508 1 O d 1 57 -1.118777 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.785346D+00 + MO Center= 1.6D-07, 1.6D-13, -1.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.277177 1 O px 49 -3.277432 2 H s + 72 3.277430 3 H s 48 -2.976605 2 H s + 71 2.976600 3 H s 56 -2.863163 2 H pz + 79 2.863161 3 H pz 9 2.418855 1 O px + 44 1.710402 1 O f 1 54 0.892159 2 H px + + Vector 75 Occ=0.000000D+00 E= 4.790606D+00 + MO Center= -1.7D-07, 2.8D-14, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.493198 1 O s 48 -3.458934 2 H s + 71 -3.458939 3 H s 5 2.091173 1 O s + 54 1.944159 2 H px 77 -1.944161 3 H px + 49 -1.752477 2 H s 72 -1.752482 3 H s + 14 -1.676404 1 O pz 11 -1.445575 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.987918D+00 + MO Center= -5.1D-09, -7.3D-14, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.784042 1 O py 13 1.764624 1 O py + 55 -1.557696 2 H py 78 -1.557696 3 H py + 24 -1.153995 1 O d -1 40 0.891311 1 O f -3 + 60 0.868011 2 H d -2 83 -0.868011 3 H d -2 + 7 -0.732254 1 O py 29 -0.684437 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.168493D+00 + MO Center= -2.4D-09, -2.1D-13, -7.8D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.601559 1 O s 48 -6.213902 2 H s + 71 -6.213902 3 H s 14 -3.490108 1 O pz + 27 1.969611 1 O d 2 5 1.933573 1 O s + 56 -1.816105 2 H pz 79 -1.816105 3 H pz + 11 -1.514237 1 O pz 32 1.453096 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.602402D+00 + MO Center= 2.9D-09, 6.0D-13, -1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.103302 1 O s 48 -5.963522 2 H s + 71 -5.963522 3 H s 14 -4.671858 1 O pz + 11 -3.018095 1 O pz 5 2.025369 1 O s + 54 2.034591 2 H px 77 -2.034591 3 H px + 49 -1.237172 2 H s 72 -1.237172 3 H s + + Vector 79 Occ=0.000000D+00 E= 5.952595D+00 + MO Center= 1.7D-10, 7.0D-13, 3.4D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.377094 2 H s 71 8.377094 3 H s + 12 7.943844 1 O px 49 -4.127515 2 H s + 72 4.127515 3 H s 9 3.414884 1 O px + 31 2.623524 1 O d 1 26 2.204670 1 O d 1 + 54 2.028194 2 H px 77 2.028194 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.128291D+00 + MO Center= -5.3D-10, -3.0D-14, 8.5D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.156667 1 O f -1 42 -0.718490 1 O f -1 + 33 -0.428947 1 O f -3 13 -0.365964 1 O py + 29 0.364124 1 O d -1 55 0.259451 2 H py + 78 0.259451 3 H py 40 0.210277 1 O f -3 + 65 -0.189157 2 H d -2 88 0.189157 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.292663D+00 + MO Center= -5.0D-10, 1.6D-13, -9.8D-03, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.322088 1 O s 36 0.936302 1 O f 0 + 14 -0.915609 1 O pz 48 -0.808179 2 H s + 71 -0.808179 3 H s 38 0.720680 1 O f 2 + 54 0.421718 2 H px 77 -0.421718 3 H px + 5 0.398603 1 O s 43 -0.387192 1 O f 0 + + Vector 82 Occ=0.000000D+00 E= 6.528244D+00 + MO Center= 2.9D-10, -2.5D-13, 1.2D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.980318 1 O f -3 24 0.957196 1 O d -1 + 19 -0.672966 1 O d -1 10 -0.663146 1 O py + 29 -0.438227 1 O d -1 35 -0.438354 1 O f -1 + 60 -0.392807 2 H d -2 83 0.392807 3 H d -2 + 13 0.370776 1 O py 52 0.350549 2 H py + + Vector 83 Occ=0.000000D+00 E= 6.593341D+00 + MO Center= 3.0D-09, -4.6D-13, 6.9D-02, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.539159 1 O py 19 1.026837 1 O d -1 + 55 -0.779887 2 H py 78 -0.779887 3 H py + 24 -0.767085 1 O d -1 33 -0.710767 1 O f -3 + 40 0.501894 1 O f -3 65 0.290964 2 H d -2 + 66 -0.292190 2 H d -1 88 -0.290964 3 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.671051D+00 + MO Center= 1.5D-09, 1.3D-13, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.310948 1 O d 0 20 -1.099579 1 O d 0 + 14 -1.076260 1 O pz 4 0.815416 1 O s + 56 0.530801 2 H pz 79 0.530801 3 H pz + 22 -0.479290 1 O d 2 11 -0.461349 1 O pz + 32 -0.450761 1 O d 2 5 0.422212 1 O s + + Vector 85 Occ=0.000000D+00 E= 6.684171D+00 + MO Center= -1.5D-09, -8.2D-12, 3.4D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.986823 2 H s 71 -1.986823 3 H s + 9 -1.646904 1 O px 26 -1.079588 1 O d 1 + 39 1.019105 1 O f 3 54 -0.859243 2 H px + 77 -0.859243 3 H px 12 -0.811986 1 O px + 37 -0.717852 1 O f 1 31 -0.706081 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.686810D+00 + MO Center= -3.9D-09, 8.1D-12, -8.0D-03, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.999139 1 O d -2 55 0.917957 2 H py + 78 -0.917957 3 H py 34 -0.807815 1 O f -2 + 23 -0.796410 1 O d -2 41 0.661943 1 O f -2 + 28 -0.492735 1 O d -2 65 -0.404661 2 H d -2 + 88 -0.404661 3 H d -2 58 0.306841 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.710579D+00 + MO Center= -1.1D-09, -8.0D-14, 1.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.386566 1 O d -2 34 -1.058316 1 O f -2 + 18 -0.777852 1 O d -2 60 0.404549 2 H d -2 + 83 0.404549 3 H d -2 52 -0.400300 2 H py + 75 0.400300 3 H py 61 -0.367975 2 H d -1 + 84 0.367975 3 H d -1 55 -0.321473 2 H py + + Vector 88 Occ=0.000000D+00 E= 6.877777D+00 + MO Center= -1.6D-09, 2.3D-14, -2.0D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.406263 1 O pz 4 -0.914689 1 O s + 2 0.897976 1 O s 38 0.901321 1 O f 2 + 48 0.820772 2 H s 71 0.820772 3 H s + 36 -0.716415 1 O f 0 1 0.671304 1 O s + 56 -0.633845 2 H pz 79 -0.633845 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.246509D+00 + MO Center= -1.4D-09, 2.1D-14, 5.3D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.919288 1 O s 27 1.904656 1 O d 2 + 25 -1.417010 1 O d 0 48 -1.314479 2 H s + 71 -1.314479 3 H s 22 -0.994200 1 O d 2 + 56 -0.932243 2 H pz 79 -0.932243 3 H pz + 47 -0.795311 2 H s 70 -0.795311 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.260121D+00 + MO Center= -6.7D-10, 1.3D-13, 1.8D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.145738 2 H s 71 3.145738 3 H s + 12 2.996061 1 O px 26 2.480657 1 O d 1 + 9 1.897529 1 O px 49 -1.327112 2 H s + 72 1.327112 3 H s 37 -1.069157 1 O f 1 + 47 -1.047419 2 H s 70 1.047419 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.082240D+00 + MO Center= -2.5D-10, 4.0D-14, -8.6D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.998633 2 H s 71 -4.998633 3 H s + 9 -3.911185 1 O px 12 -3.058086 1 O px + 54 -1.977722 2 H px 77 -1.977722 3 H px + 56 1.876106 2 H pz 79 -1.876106 3 H pz + 49 1.761699 2 H s 72 -1.761699 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.436399D+01 + MO Center= -1.0D-09, 7.6D-14, -6.6D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.418317 1 O s 1 4.620927 1 O s + 4 3.640704 1 O s 11 -2.878726 1 O pz + 3 -2.695718 1 O s 48 -2.691879 2 H s + 71 -2.691879 3 H s 54 1.993126 2 H px + 77 -1.993126 3 H px 56 -1.753932 2 H pz + center of mass -------------- @@ -1194,9 +2626,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.281000922831 0.000000000000 0.000000003368 - 0.000000000000 6.541958071919 0.000000000000 - 0.000000003368 0.000000000000 4.260957149088 + 2.281000922856 0.000000000000 0.000000003367 + 0.000000000000 6.541958071935 0.000000000000 + 0.000000003367 0.000000000000 4.260957149079 Multipole analysis of the density --------------------------------- @@ -1206,19 +2638,23 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.710460 -0.361028 -0.361028 0.011597 2 2 0 0 -3.355875 -3.791874 -3.791874 4.227874 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 -5.852722 -2.926361 -2.926361 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.856445 -3.447632 -3.447632 2.038819 Line search: step= 1.00 grad=-2.1D-04 hess= 1.6D-04 energy= -76.466083 mode=downhill new step= 0.68 predicted energy= -76.466099 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 @@ -1243,13 +2679,13 @@ TDDFT h2o BP86/aug-cc-pVTZ H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.0624764568 + Effective nuclear repulsion energy (a.u.) 9.0624764527 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000039 0.0000000000 0.0080012391 + -0.0000000038 0.0000000000 0.0080012397 NWChem DFT Module @@ -1286,9 +2722,9 @@ TDDFT h2o BP86/aug-cc-pVTZ This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1314,7 +2750,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 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. @@ -1326,48 +2762,48 @@ TDDFT h2o BP86/aug-cc-pVTZ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 5.5 - Time prior to 1st pass: 5.5 + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 411709309 + Max. records in memory = 9 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.08 13079238 - Stack Space remaining (MW): 13.11 13106596 + Heap Space remaining (MW): 125.21 125209804 + Stack Space remaining (MW): 208.70 208703948 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660947356 -8.55D+01 6.70D-05 5.39D-05 5.7 - d= 0,ls=0.0,diis 2 -76.4660966580 -1.92D-06 2.79D-05 2.54D-05 5.7 - d= 0,ls=0.0,diis 3 -76.4660970349 -3.77D-07 1.43D-05 2.14D-05 5.8 - d= 0,ls=0.0,diis 4 -76.4660988032 -1.77D-06 9.98D-07 7.87D-08 5.8 - d= 0,ls=0.0,diis 5 -76.4660987884 1.47D-08 1.10D-07 1.04D-09 5.9 - d= 0,ls=0.0,diis 6 -76.4660987885 -1.01D-10 3.68D-09 6.60D-13 5.9 + d= 0,ls=0.0,diis 1 -76.4660947355 -8.55D+01 6.70D-05 5.39D-05 11.1 + d= 0,ls=0.0,diis 2 -76.4660966579 -1.92D-06 2.79D-05 2.54D-05 11.7 + d= 0,ls=0.0,diis 3 -76.4660970349 -3.77D-07 1.43D-05 2.14D-05 12.1 + d= 0,ls=0.0,diis 4 -76.4660988031 -1.77D-06 9.98D-07 7.87D-08 12.6 + d= 0,ls=0.0,diis 5 -76.4660987884 1.47D-08 1.10D-07 1.04D-09 13.1 + d= 0,ls=0.0,diis 6 -76.4660987885 -1.01D-10 3.68D-09 6.60D-13 13.8 - Total DFT energy = -76.466098788539 - One electron energy = -122.761897412671 - Coulomb energy = 46.545401793254 - Exchange-Corr. energy = -9.312079625965 - Nuclear repulsion energy = 9.062476456842 + Total DFT energy = -76.466098788505 + One electron energy = -122.761897405355 + Coulomb energy = 46.545401789687 + Exchange-Corr. energy = -9.312079625542 + Nuclear repulsion energy = 9.062476452705 Numeric. integr. density = 10.000002306187 - Total iterative time = 0.4s + Total iterative time = 3.0s @@ -1375,60 +2811,71 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878177D+01 - MO Center= -2.9D-10, -1.7D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -2.9D-10, -9.2D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974031 1 O s + 1 0.974031 1 O s 3 0.050586 1 O s Vector 2 Occ=2.000000D+00 E=-9.312436D-01 - MO Center= -5.6D-10, -1.4D-16, -8.4D-02, r^2= 5.0D-01 + MO Center= -5.6D-10, 6.8D-16, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482527 1 O s 4 0.280698 1 O s + 3 0.143208 1 O s 47 0.094579 2 H s + 70 0.094579 3 H s 11 -0.081985 1 O pz + 48 0.079090 2 H s 71 0.079090 3 H s + 8 -0.069687 1 O pz 5 0.033899 1 O s Vector 3 Occ=2.000000D+00 E=-4.837315D-01 - MO Center= 2.3D-10, -3.4D-17, -9.6D-02, r^2= 7.8D-01 + MO Center= 2.3D-10, 1.6D-17, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325136 1 O px 6 0.301017 1 O px 48 0.226241 2 H s 71 -0.226241 3 H s + 47 0.147369 2 H s 70 -0.147369 3 H s + 12 0.143850 1 O px 49 0.052507 2 H s + 72 -0.052507 3 H s 56 0.025023 2 H pz Vector 4 Occ=2.000000D+00 E=-3.468925D-01 - MO Center= -2.1D-10, 2.9D-16, 1.8D-01, r^2= 7.5D-01 + MO Center= -2.1D-10, 9.3D-17, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359422 1 O pz 4 0.345274 1 O s 8 0.320061 1 O pz 14 0.206029 1 O pz 2 0.200251 1 O s 48 -0.175442 2 H s - 71 -0.175442 3 H s + 71 -0.175442 3 H s 5 0.102011 1 O s + 47 -0.086705 2 H s 70 -0.086705 3 H s Vector 5 Occ=2.000000D+00 E=-2.695710D-01 - MO Center= -3.0D-10, -1.3D-15, 7.3D-02, r^2= 7.2D-01 + MO Center= -3.0D-10, -1.5D-16, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428227 1 O py 7 0.365057 1 O py - 13 0.324375 1 O py + 13 0.324375 1 O py 16 0.054604 1 O py + 55 0.031268 2 H py 78 0.031268 3 H py Vector 6 Occ=0.000000D+00 E=-3.237131D-02 - MO Center= 2.9D-09, 6.5D-15, -7.7D-01, r^2= 7.3D+00 + MO Center= 2.9D-09, -8.9D-15, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.479938 1 O s 50 -0.462720 2 H s 73 -0.462720 3 H s 4 0.365679 1 O s 49 -0.353263 2 H s 72 -0.353263 3 H s 14 -0.191584 1 O pz 2 0.150968 1 O s + 48 -0.144491 2 H s 71 -0.144490 3 H s Vector 7 Occ=0.000000D+00 E= 1.513718D-02 - MO Center= -7.9D-09, -4.4D-15, -7.7D-01, r^2= 1.5D+01 + MO Center= -7.9D-09, -1.3D-15, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.630530 2 H s 73 -2.630530 3 H s 49 0.801558 2 H s 72 -0.801558 3 H s 15 -0.643514 1 O px 12 -0.340624 1 O px 48 0.158241 2 H s 71 -0.158241 3 H s + 9 -0.127955 1 O px 59 0.101997 2 H pz Vector 8 Occ=0.000000D+00 E= 6.598967D-02 - MO Center= 2.9D-08, -7.8D-15, -6.6D-02, r^2= 1.4D+01 + MO Center= 2.9D-08, -1.1D-16, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.389022 1 O s 49 -2.123919 2 H s @@ -1438,14 +2885,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.685660 3 H px 59 -0.542355 2 H pz Vector 9 Occ=0.000000D+00 E= 9.419808D-02 - MO Center= 1.0D-10, -8.1D-15, 3.5D-01, r^2= 7.1D+00 + MO Center= 1.0D-10, 8.0D-15, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494050 1 O py 58 -0.309390 2 H py - 81 -0.309390 3 H py + 81 -0.309390 3 H py 10 -0.144133 1 O py + 29 -0.135467 1 O d -1 7 -0.133819 1 O py + 13 -0.060986 1 O py 65 0.045041 2 H d -2 + 88 -0.045041 3 H d -2 66 -0.030783 2 H d -1 Vector 10 Occ=0.000000D+00 E= 9.887753D-02 - MO Center= -3.0D-08, -2.4D-15, 1.6D-01, r^2= 8.2D+00 + MO Center= -3.0D-08, -4.2D-15, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.460070 1 O pz 49 0.567132 2 H s @@ -1455,7 +2905,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.283672 3 H px 5 0.279488 1 O s Vector 11 Occ=0.000000D+00 E= 1.008517D-01 - MO Center= 5.3D-09, 1.8D-15, -8.2D-01, r^2= 1.1D+01 + MO Center= 5.4D-09, 4.6D-16, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.903892 2 H s 73 -2.903892 3 H s @@ -1465,17 +2915,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 82 -0.910770 3 H pz 12 -0.546506 1 O px Vector 12 Occ=0.000000D+00 E= 1.477820D-01 - MO Center= 1.2D-08, 6.0D-15, 6.4D-01, r^2= 8.7D+00 + MO Center= 1.2D-08, 6.3D-15, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.206850 1 O px 49 -2.833647 2 H s 72 2.833647 3 H s 50 -2.151834 2 H s 73 2.151834 3 H s 12 1.389336 1 O px 48 -0.940113 2 H s 71 0.940113 3 H s - 31 0.579342 1 O d 1 + 31 0.579342 1 O d 1 54 0.141909 2 H px Vector 13 Occ=0.000000D+00 E= 1.680154D-01 - MO Center= 1.4D-08, 5.0D-15, -1.8D-01, r^2= 6.2D+00 + MO Center= 1.4D-08, 3.9D-15, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.437251 1 O s 49 -1.646560 2 H s @@ -1485,27 +2935,27 @@ TDDFT h2o BP86/aug-cc-pVTZ 4 0.442183 1 O s 30 -0.424103 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.910792D-01 - MO Center= 1.9D-09, -5.2D-15, -5.0D-01, r^2= 5.9D+00 + MO Center= 1.8D-09, -5.4D-15, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.582323 2 H py 81 -1.582323 3 H py 28 -0.471786 1 O d -2 55 0.230512 2 H py 78 -0.230512 3 H py 65 -0.185180 2 H d -2 88 -0.185180 3 H d -2 66 0.167062 2 H d -1 - 89 -0.167062 3 H d -1 + 89 -0.167062 3 H d -1 41 0.072124 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138497D-01 - MO Center= -2.3D-09, -2.2D-14, -2.7D-01, r^2= 6.4D+00 + MO Center= -2.3D-09, -6.5D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984100 1 O py 58 -1.722151 2 H py 81 -1.722151 3 H py 13 1.488733 1 O py 29 -0.395478 1 O d -1 55 -0.271877 2 H py 78 -0.271877 3 H py 65 0.246982 2 H d -2 - 88 -0.246982 3 H d -2 + 88 -0.246982 3 H d -2 66 -0.132562 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.157152D-01 - MO Center= -1.7D-08, 3.1D-14, 2.3D-01, r^2= 6.8D+00 + MO Center= -1.7D-08, 6.7D-14, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.579816 1 O s 49 -3.853388 2 H s @@ -1515,7 +2965,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 0.634004 2 H pz 82 0.634004 3 H pz Vector 17 Occ=0.000000D+00 E= 3.080028D-01 - MO Center= -2.2D-07, 6.3D-16, -3.1D-01, r^2= 8.0D+00 + MO Center= -2.2D-07, -6.0D-16, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 4.032125 2 H px 80 4.032127 3 H px @@ -1525,7 +2975,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 50 0.834956 2 H s 73 -0.834956 3 H s Vector 18 Occ=0.000000D+00 E= 3.127859D-01 - MO Center= 3.1D-07, -4.7D-16, -8.2D-01, r^2= 8.0D+00 + MO Center= 3.0D-07, -1.6D-15, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.719573 1 O s 49 -4.883405 2 H s @@ -1535,7 +2985,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 50 -0.752206 2 H s 73 -0.752207 3 H s Vector 19 Occ=0.000000D+00 E= 3.248154D-01 - MO Center= -9.8D-08, -1.1D-15, -9.1D-01, r^2= 7.4D+00 + MO Center= -9.3D-08, 7.2D-16, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.812150 2 H s 72 -7.812150 3 H s @@ -1545,7 +2995,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 15 -1.959468 1 O px 12 -1.657962 1 O px Vector 20 Occ=0.000000D+00 E= 4.552601D-01 - MO Center= 3.1D-08, 8.5D-17, 2.2D-01, r^2= 6.2D+00 + MO Center= 3.1D-08, 5.8D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.671971 2 H s 72 -9.671971 3 H s @@ -1555,7 +3005,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 71 -1.920849 3 H s 50 1.500396 2 H s Vector 21 Occ=0.000000D+00 E= 4.950389D-01 - MO Center= -1.6D-08, -1.5D-15, -6.4D-01, r^2= 4.1D+00 + MO Center= -1.6D-08, -7.0D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.945443 1 O s 49 -4.428278 2 H s @@ -1565,7 +3015,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 30 -0.898956 1 O d 0 14 0.868374 1 O pz Vector 22 Occ=0.000000D+00 E= 5.450654D-01 - MO Center= -1.1D-08, -6.9D-17, 2.9D-01, r^2= 4.2D+00 + MO Center= -1.0D-08, -2.5D-16, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.135590 1 O s 49 -1.988778 2 H s @@ -1574,6 +3024,706 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 1.011741 2 H pz 82 1.011741 3 H pz 4 0.988117 1 O s 57 0.611012 2 H px + Vector 23 Occ=0.000000D+00 E= 5.663610D-01 + MO Center= 1.3D-09, -6.8D-15, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.540557 1 O py 13 1.350407 1 O py + 29 -1.349071 1 O d -1 58 -1.344500 2 H py + 81 -1.344500 3 H py 66 -0.381769 2 H d -1 + 89 -0.381769 3 H d -1 55 -0.315360 2 H py + 78 -0.315360 3 H py 65 0.193187 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681941D-01 + MO Center= -3.5D-10, -4.8D-15, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936711 1 O d -2 58 -1.708969 2 H py + 81 1.708969 3 H py 65 0.575660 2 H d -2 + 88 0.575660 3 H d -2 55 -0.491213 2 H py + 78 0.491213 3 H py 66 -0.415348 2 H d -1 + 89 0.415348 3 H d -1 41 -0.216461 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.584188D-01 + MO Center= -1.6D-09, 1.5D-15, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.458462 1 O s 48 2.227477 2 H s + 71 2.227477 3 H s 49 -2.048059 2 H s + 72 -2.048059 3 H s 4 -1.318574 1 O s + 32 -1.244800 1 O d 2 17 -0.672863 1 O pz + 30 0.657027 1 O d 0 57 0.640887 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.874650D-01 + MO Center= -5.1D-10, 1.1D-14, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.963731 1 O py 58 -1.530531 2 H py + 81 -1.530531 3 H py 29 -1.298517 1 O d -1 + 65 0.961278 2 H d -2 88 -0.961278 3 H d -2 + 16 0.833086 1 O py 55 -0.585022 2 H py + 78 -0.585022 3 H py 10 -0.441038 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.024699D-01 + MO Center= -4.2D-08, -1.6D-14, 6.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.816772 1 O s 4 8.764632 1 O s + 14 -6.366309 1 O pz 49 -5.748844 2 H s + 72 -5.748843 3 H s 48 -4.427330 2 H s + 71 -4.427330 3 H s 54 1.468681 2 H px + 77 -1.468681 3 H px 17 -1.300072 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.375530D-01 + MO Center= -4.1D-11, 1.9D-14, -4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257705 1 O py 29 0.757570 1 O d -1 + 66 -0.648614 2 H d -1 89 -0.648614 3 H d -1 + 10 -0.379248 1 O py 65 -0.359886 2 H d -2 + 88 0.359886 3 H d -2 58 -0.298395 2 H py + 81 -0.298395 3 H py 7 -0.151487 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.380981D-01 + MO Center= 1.7D-08, -9.8D-16, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.138230 2 H s 71 -2.138230 3 H s + 49 -2.077694 2 H s 72 2.077694 3 H s + 31 -1.710165 1 O d 1 12 -0.955072 1 O px + 59 -0.733253 2 H pz 82 0.733253 3 H pz + 57 0.447430 2 H px 80 0.447430 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.688575D-01 + MO Center= 1.0D-09, -2.3D-15, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911576 2 H d -1 89 -0.911576 3 H d -1 + 58 0.637417 2 H py 81 -0.637417 3 H py + 65 -0.462651 2 H d -2 88 -0.462651 3 H d -2 + 28 -0.195850 1 O d -2 23 -0.112063 1 O d -2 + 41 0.038619 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.899338D-01 + MO Center= 4.5D-08, 4.2D-15, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.791585 1 O px 15 3.196401 1 O px + 49 -3.077246 2 H s 72 3.077246 3 H s + 59 -2.809563 2 H pz 82 2.809563 3 H pz + 48 -2.128494 2 H s 71 2.128494 3 H s + 57 -1.491152 2 H px 80 -1.491152 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.938686D-01 + MO Center= -5.1D-09, 1.4D-17, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.243403 1 O s 49 -2.631258 2 H s + 72 -2.631259 3 H s 48 2.216832 2 H s + 71 2.216831 3 H s 32 -1.672571 1 O d 2 + 30 -1.100720 1 O d 0 57 1.041237 2 H px + 80 -1.041237 3 H px 14 0.901851 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.580068D-01 + MO Center= -1.9D-07, 2.9D-15, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.700580 1 O s 5 4.873735 1 O s + 49 -4.271446 2 H s 72 -4.271447 3 H s + 59 -1.926496 2 H pz 82 -1.926497 3 H pz + 57 1.863769 2 H px 80 -1.863769 3 H px + 14 1.245571 1 O pz 68 -1.107716 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.648201D-01 + MO Center= 1.7D-07, -3.8D-16, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.874826 2 H s 72 -7.874825 3 H s + 57 -3.862631 2 H px 80 -3.862631 3 H px + 31 2.136892 1 O d 1 48 -1.791954 2 H s + 71 1.791954 3 H s 12 1.325709 1 O px + 69 1.283424 2 H d 2 92 -1.283424 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.855323D-01 + MO Center= -1.4D-09, -4.7D-15, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.799132 2 H d -1 89 0.799132 3 H d -1 + 29 -0.688701 1 O d -1 13 -0.555525 1 O py + 65 -0.498984 2 H d -2 88 0.498984 3 H d -2 + 58 0.463755 2 H py 81 0.463755 3 H py + 10 -0.420320 1 O py 16 -0.397521 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.727944D-01 + MO Center= 2.3D-09, 7.1D-16, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.661631 1 O d 1 48 -1.453982 2 H s + 71 1.453982 3 H s 49 1.405882 2 H s + 72 -1.405882 3 H s 68 -1.035443 2 H d 1 + 91 -1.035443 3 H d 1 67 0.969430 2 H d 0 + 90 -0.969430 3 H d 0 12 -0.479824 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.019449D+00 + MO Center= 2.9D-08, 1.3D-15, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.460934 1 O s 48 -1.165644 2 H s + 71 -1.165645 3 H s 69 1.020582 2 H d 2 + 92 1.020582 3 H d 2 5 0.826355 1 O s + 67 -0.828920 2 H d 0 90 -0.828920 3 H d 0 + 57 -0.634014 2 H px 80 0.634014 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.031997D+00 + MO Center= -2.1D-11, 2.2D-16, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.332905 2 H d -2 88 -1.332905 3 H d -2 + 28 1.243634 1 O d -2 66 -0.675638 2 H d -1 + 89 0.675638 3 H d -1 58 0.423433 2 H py + 81 -0.423433 3 H py 55 -0.094721 2 H py + 78 0.094721 3 H py 23 -0.066947 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083821D+00 + MO Center= -3.1D-08, 1.6D-15, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.684626 1 O px 49 -10.662413 2 H s + 72 10.662413 3 H s 48 -8.575201 2 H s + 71 8.575201 3 H s 31 4.915340 1 O d 1 + 57 2.608732 2 H px 80 2.608731 3 H px + 15 2.241824 1 O px 54 1.670580 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288346D+00 + MO Center= 8.5D-09, -4.3D-15, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.742287 1 O d -2 55 -2.170866 2 H py + 78 2.170866 3 H py 58 -1.306275 2 H py + 81 1.306275 3 H py 66 -1.037460 2 H d -1 + 89 1.037460 3 H d -1 65 0.859360 2 H d -2 + 88 0.859360 3 H d -2 41 -0.319217 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319695D+00 + MO Center= -9.9D-09, -6.7D-15, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.085466 1 O pz 30 -2.706975 1 O d 0 + 4 2.377457 1 O s 56 -2.124768 2 H pz + 79 -2.124768 3 H pz 32 2.033672 1 O d 2 + 5 1.878849 1 O s 49 -1.479224 2 H s + 72 -1.479224 3 H s 59 -1.225442 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.343472D+00 + MO Center= -8.2D-09, 5.7D-15, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.165310 1 O py 55 -2.207621 2 H py + 78 -2.207622 3 H py 29 -2.090076 1 O d -1 + 58 -1.388493 2 H py 81 -1.388493 3 H py + 65 1.122934 2 H d -2 88 -1.122934 3 H d -2 + 16 0.859328 1 O py 66 -0.802785 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.530465D+00 + MO Center= 3.1D-08, -4.8D-16, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.301578 1 O s 5 9.546579 1 O s + 49 -6.902003 2 H s 72 -6.902002 3 H s + 14 -6.214973 1 O pz 48 -5.803557 2 H s + 71 -5.803556 3 H s 54 2.814177 2 H px + 77 -2.814177 3 H px 17 -1.522826 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.576322D+00 + MO Center= -1.5D-08, 1.5D-16, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.489710 1 O px 48 -3.965919 2 H s + 71 3.965921 3 H s 49 -2.843563 2 H s + 72 2.843566 3 H s 56 -2.544015 2 H pz + 79 2.544015 3 H pz 15 2.087427 1 O px + 59 -2.077539 2 H pz 82 2.077540 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.679337D+00 + MO Center= -9.1D-09, 1.3D-15, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.219812 2 H s 72 -4.219812 3 H s + 12 4.075661 1 O px 48 -2.544828 2 H s + 71 2.544828 3 H s 31 2.031432 1 O d 1 + 57 -1.951471 2 H px 80 -1.951471 3 H px + 54 -1.694238 2 H px 77 -1.694238 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.797163D+00 + MO Center= -6.0D-09, 1.4D-16, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.349300 2 H s 72 -1.349300 3 H s + 5 1.313679 1 O s 14 1.120795 1 O pz + 2 0.913636 1 O s 48 0.807185 2 H s + 71 0.807185 3 H s 4 0.797525 1 O s + 68 -0.709384 2 H d 1 91 0.709384 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.928084D+00 + MO Center= -9.1D-10, -1.0D-15, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990377 1 O d -1 40 0.727216 1 O f -3 + 29 -0.626272 1 O d -1 16 0.361317 1 O py + 65 -0.281445 2 H d -2 88 0.281445 3 H d -2 + 13 -0.205153 1 O py 58 -0.204438 2 H py + 81 -0.204438 3 H py 66 0.082674 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982206D+00 + MO Center= 4.4D-10, 1.3D-15, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.893080 1 O f -2 23 0.874847 1 O d -2 + 28 -0.850724 1 O d -2 65 0.258807 2 H d -2 + 88 0.258807 3 H d -2 66 -0.214210 2 H d -1 + 89 0.214210 3 H d -1 58 0.151526 2 H py + 81 -0.151526 3 H py 55 0.132526 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007485D+00 + MO Center= -7.3D-10, 1.2D-16, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.898331 1 O s 48 -6.296641 2 H s + 71 -6.296641 3 H s 14 -4.450449 1 O pz + 5 1.738752 1 O s 54 1.249108 2 H px + 77 -1.249107 3 H px 32 1.159987 1 O d 2 + 56 -1.145105 2 H pz 79 -1.145105 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060984D+00 + MO Center= -7.2D-09, -3.0D-15, 2.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.602322 1 O s 5 4.757885 1 O s + 49 -3.898756 2 H s 72 -3.898756 3 H s + 14 -3.295247 1 O pz 48 -2.988581 2 H s + 71 -2.988581 3 H s 54 2.288257 2 H px + 77 -2.288257 3 H px 57 1.273778 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.105680D+00 + MO Center= -2.7D-10, 3.3D-15, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.292028 1 O f -1 29 -1.097769 1 O d -1 + 13 0.831272 1 O py 55 -0.508948 2 H py + 78 -0.508948 3 H py 65 0.382259 2 H d -2 + 88 -0.382259 3 H d -2 66 0.378217 2 H d -1 + 89 0.378217 3 H d -1 40 -0.202196 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116038D+00 + MO Center= -1.6D-08, -2.1D-16, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.088423 2 H s 72 -4.088424 3 H s + 31 1.979952 1 O d 1 54 -1.770768 2 H px + 77 -1.770768 3 H px 57 -1.675125 2 H px + 80 -1.675126 3 H px 9 -1.221460 1 O px + 56 1.179554 2 H pz 79 -1.179554 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.158635D+00 + MO Center= 2.2D-08, 6.7D-15, 8.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.066573 1 O s 48 -8.221264 2 H s + 71 -8.221264 3 H s 14 -5.771289 1 O pz + 32 2.092220 1 O d 2 5 1.852895 1 O s + 54 1.646285 2 H px 77 -1.646285 3 H px + 56 -1.190739 2 H pz 79 -1.190739 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.367664D+00 + MO Center= -9.5D-09, 7.8D-17, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.603331 1 O px 48 -11.533093 2 H s + 71 11.533094 3 H s 49 -8.248113 2 H s + 72 8.248114 3 H s 31 4.061408 1 O d 1 + 56 -2.458159 2 H pz 79 2.458160 3 H pz + 54 2.215390 2 H px 77 2.215390 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.374413D+00 + MO Center= -2.3D-10, -1.7D-15, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.757352 1 O py 55 -2.412490 2 H py + 78 -2.412490 3 H py 40 1.487591 1 O f -3 + 29 -1.323518 1 O d -1 24 -1.067378 1 O d -1 + 58 -0.930469 2 H py 81 -0.930469 3 H py + 65 0.757410 2 H d -2 88 -0.757410 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.413280D+00 + MO Center= 2.2D-08, -2.5D-15, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.769776 1 O s 14 2.783744 1 O pz + 56 -2.368224 2 H pz 79 -2.368223 3 H pz + 30 -1.694275 1 O d 0 48 -1.192797 2 H s + 71 -1.192794 3 H s 25 -1.154293 1 O d 0 + 27 1.035578 1 O d 2 59 -0.964096 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.505098D+00 + MO Center= -8.8D-09, -3.2D-16, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.423109 2 H s 71 -4.423109 3 H s + 54 -2.689168 2 H px 77 -2.689168 3 H px + 31 -2.164483 1 O d 1 44 1.895559 1 O f 1 + 49 1.303003 2 H s 72 -1.303002 3 H s + 67 -1.118848 2 H d 0 90 1.118848 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549472D+00 + MO Center= 3.6D-11, -1.8D-15, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.668512 2 H py 78 -2.668512 3 H py + 28 -1.969099 1 O d -2 41 1.698721 1 O f -2 + 23 -1.344034 1 O d -2 65 -0.921378 2 H d -2 + 88 -0.921378 3 H d -2 58 0.900019 2 H py + 81 -0.900019 3 H py 66 0.721604 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.228902D+00 + MO Center= 2.9D-09, -3.9D-17, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.921760 2 H s 71 -1.921760 3 H s + 12 -1.574602 1 O px 49 -1.076331 2 H s + 72 1.076331 3 H s 47 -0.952660 2 H s + 70 0.952660 3 H s 56 0.781880 2 H pz + 79 -0.781880 3 H pz 44 -0.706896 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.319870D+00 + MO Center= -5.2D-09, -2.9D-17, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.893635 1 O s 49 -1.163512 2 H s + 72 -1.163512 3 H s 47 -1.006059 2 H s + 70 -1.006059 3 H s 45 -0.855475 1 O f 2 + 32 0.736708 1 O d 2 30 -0.718415 1 O d 0 + 43 0.581488 1 O f 0 56 -0.543964 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.541344D+00 + MO Center= -7.6D-10, 4.2D-16, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006853 1 O py 7 0.999602 1 O py + 61 -0.339084 2 H d -1 84 -0.339084 3 H d -1 + 60 0.321066 2 H d -2 83 -0.321066 3 H d -2 + 65 -0.282592 2 H d -2 88 0.282592 3 H d -2 + 16 -0.246745 1 O py 66 0.241192 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.641246D+00 + MO Center= 1.3D-09, -1.7D-16, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.626440 2 H d -1 84 -0.626440 3 H d -1 + 60 0.448331 2 H d -2 83 0.448331 3 H d -2 + 65 -0.415749 2 H d -2 88 -0.415749 3 H d -2 + 52 -0.298333 2 H py 75 0.298333 3 H py + 66 -0.270487 2 H d -1 89 0.270487 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.791863D+00 + MO Center= 5.8D-09, -6.9D-16, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.269390 1 O s 14 -1.831209 1 O pz + 48 -1.159011 2 H s 71 -1.159011 3 H s + 54 1.101833 2 H px 77 -1.101833 3 H px + 5 1.005720 1 O s 30 0.862894 1 O d 0 + 49 -0.750897 2 H s 72 -0.750897 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.865049D+00 + MO Center= -5.8D-09, -4.7D-16, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.732290 1 O px 48 -1.901517 2 H s + 71 1.901517 3 H s 31 1.439452 1 O d 1 + 54 -1.144538 2 H px 77 -1.144538 3 H px + 57 -0.943634 2 H px 80 -0.943634 3 H px + 49 0.897877 2 H s 72 -0.897877 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.910277D+00 + MO Center= 1.9D-09, 4.7D-16, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.666738 1 O py 55 -1.094231 2 H py + 78 -1.094231 3 H py 29 -0.693649 1 O d -1 + 52 0.624515 2 H py 75 0.624515 3 H py + 60 0.554271 2 H d -2 83 -0.554271 3 H d -2 + 42 0.537604 1 O f -1 61 0.458275 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990273D+00 + MO Center= -1.2D-09, 1.3D-16, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.647433 2 H py 78 -1.647433 3 H py + 28 -1.222747 1 O d -2 52 -0.881660 2 H py + 75 0.881660 3 H py 66 0.497793 2 H d -1 + 89 -0.497793 3 H d -1 60 -0.475060 2 H d -2 + 83 -0.475060 3 H d -2 23 -0.296412 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001626D+00 + MO Center= -1.3D-09, 2.7D-15, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.126168 1 O py 55 -1.521214 2 H py + 78 -1.521214 3 H py 29 -0.845171 1 O d -1 + 52 0.743379 2 H py 75 0.743379 3 H py + 61 -0.599559 2 H d -1 84 -0.599559 3 H d -1 + 10 0.475405 1 O py 65 0.451356 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009746D+00 + MO Center= -1.1D-08, -2.3D-15, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.869389 1 O s 56 -2.341601 2 H pz + 79 -2.341601 3 H pz 14 1.587592 1 O pz + 30 -1.499869 1 O d 0 48 -1.310805 2 H s + 71 -1.310805 3 H s 5 1.260504 1 O s + 49 -1.159531 2 H s 72 -1.159531 3 H s + + Vector 69 Occ=0.000000D+00 E= 4.063601D+00 + MO Center= 2.0D-08, 5.8D-17, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.021303 1 O px 48 -3.340787 2 H s + 71 3.340787 3 H s 49 -2.586289 2 H s + 72 2.586289 3 H s 56 -2.013097 2 H pz + 79 2.013097 3 H pz 9 1.355696 1 O px + 59 -0.954395 2 H pz 82 0.954395 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.202566D+00 + MO Center= -4.5D-09, -6.9D-17, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.491075 1 O s 5 4.567265 1 O s + 48 -3.979305 2 H s 71 -3.979305 3 H s + 49 -3.740892 2 H s 72 -3.740892 3 H s + 14 -3.053166 1 O pz 54 2.547635 2 H px + 77 -2.547636 3 H px 11 -1.975117 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.339295D+00 + MO Center= 3.5D-09, -2.3D-16, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.808239 1 O px 48 -3.011601 2 H s + 71 3.011601 3 H s 31 1.612074 1 O d 1 + 56 -0.833449 2 H pz 79 0.833449 3 H pz + 54 -0.825733 2 H px 77 -0.825733 3 H px + 51 0.747843 2 H px 74 0.747843 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.694784D+00 + MO Center= 3.5D-09, 4.8D-16, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.735168 1 O d -2 55 -1.645280 2 H py + 78 1.645280 3 H py 41 -1.325533 1 O f -2 + 28 0.855379 1 O d -2 60 0.853317 2 H d -2 + 83 0.853317 3 H d -2 61 -0.768228 2 H d -1 + 84 0.768228 3 H d -1 52 -0.396964 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.731722D+00 + MO Center= -3.8D-09, -9.5D-16, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.363826 2 H s 71 -5.363826 3 H s + 54 -3.770419 2 H px 77 -3.770419 3 H px + 49 3.576031 2 H s 72 -3.576031 3 H s + 9 -2.658604 1 O px 12 -2.250948 1 O px + 26 -1.525091 1 O d 1 57 -1.190011 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.787806D+00 + MO Center= 3.4D-08, 2.2D-16, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.164963 1 O px 49 -3.065537 2 H s + 72 3.065537 3 H s 56 -2.824256 2 H pz + 79 2.824255 3 H pz 48 -2.665615 2 H s + 71 2.665614 3 H s 9 2.273217 1 O px + 44 1.740189 1 O f 1 62 -0.921670 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.799682D+00 + MO Center= -3.6D-08, 1.1D-15, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.420888 1 O s 48 -3.433597 2 H s + 71 -3.433598 3 H s 5 2.059664 1 O s + 54 1.935251 2 H px 77 -1.935251 3 H px + 49 -1.727478 2 H s 72 -1.727479 3 H s + 14 -1.666750 1 O pz 11 -1.450955 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.997033D+00 + MO Center= -3.5D-09, -5.8D-16, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.799843 1 O py 13 1.785616 1 O py + 55 -1.570843 2 H py 78 -1.570843 3 H py + 24 -1.167964 1 O d -1 40 0.891751 1 O f -3 + 60 0.870533 2 H d -2 83 -0.870533 3 H d -2 + 7 -0.732735 1 O py 29 -0.690723 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.170349D+00 + MO Center= -1.7D-09, -1.3D-15, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.748042 1 O s 48 -6.306716 2 H s + 71 -6.306716 3 H s 14 -3.548925 1 O pz + 27 1.980190 1 O d 2 5 1.956660 1 O s + 56 -1.829874 2 H pz 79 -1.829874 3 H pz + 11 -1.546218 1 O pz 32 1.455884 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.608333D+00 + MO Center= 2.0D-09, 9.6D-16, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.959003 1 O s 48 -5.895045 2 H s + 71 -5.895045 3 H s 14 -4.649405 1 O pz + 11 -3.004337 1 O pz 54 2.001001 2 H px + 77 -2.001001 3 H px 5 1.974886 1 O s + 25 1.234417 1 O d 0 49 -1.198360 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.950830D+00 + MO Center= 1.6D-10, 3.9D-16, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.378162 2 H s 71 8.378162 3 H s + 12 7.929446 1 O px 49 -4.140005 2 H s + 72 4.140005 3 H s 9 3.413931 1 O px + 31 2.621168 1 O d 1 26 2.204976 1 O d 1 + 54 2.007394 2 H px 77 2.007394 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129175D+00 + MO Center= -3.7D-10, -9.8D-17, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154516 1 O f -1 42 -0.717105 1 O f -1 + 33 -0.435049 1 O f -3 13 -0.363766 1 O py + 29 0.363627 1 O d -1 55 0.258663 2 H py + 78 0.258663 3 H py 40 0.213064 1 O f -3 + 65 -0.189212 2 H d -2 88 0.189212 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.299912D+00 + MO Center= -3.2D-10, 2.2D-16, -1.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.295170 1 O s 36 0.932447 1 O f 0 + 14 -0.882469 1 O pz 48 -0.785867 2 H s + 71 -0.785867 3 H s 38 0.720176 1 O f 2 + 54 0.411516 2 H px 77 -0.411516 3 H px + 5 0.402288 1 O s 11 0.378439 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529824D+00 + MO Center= 1.4D-10, -3.1D-16, 1.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993128 1 O d -1 33 -0.953006 1 O f -3 + 19 -0.708696 1 O d -1 10 -0.673218 1 O py + 35 -0.439513 1 O f -1 29 -0.426645 1 O d -1 + 60 -0.392755 2 H d -2 83 0.392755 3 H d -2 + 52 0.347691 2 H py 75 0.347691 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.596964D+00 + MO Center= 2.1D-09, -4.0D-16, 6.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.553493 1 O py 19 1.002531 1 O d -1 + 55 -0.780417 2 H py 78 -0.780417 3 H py + 33 -0.744952 1 O f -3 24 -0.728339 1 O d -1 + 40 0.508252 1 O f -3 65 0.292336 2 H d -2 + 66 -0.292847 2 H d -1 88 -0.292336 3 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.673431D+00 + MO Center= 9.9D-10, 1.2D-16, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.321655 1 O d 0 20 -1.101071 1 O d 0 + 14 -1.058528 1 O pz 4 0.747652 1 O s + 56 0.544328 2 H pz 79 0.544328 3 H pz + 22 -0.474899 1 O d 2 11 -0.456718 1 O pz + 32 -0.458132 1 O d 2 54 0.415842 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.687282D+00 + MO Center= -1.0D-09, -6.0D-15, 3.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.989410 2 H s 71 -1.989410 3 H s + 9 -1.653728 1 O px 26 -1.080351 1 O d 1 + 39 1.021726 1 O f 3 54 -0.850465 2 H px + 77 -0.850465 3 H px 12 -0.814557 1 O px + 37 -0.715749 1 O f 1 31 -0.706931 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.691097D+00 + MO Center= -2.2D-09, 7.1D-15, 1.4D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.129110 1 O d -2 23 -1.041645 1 O d -2 + 55 0.964127 2 H py 78 -0.964127 3 H py + 41 0.638052 1 O f -2 34 -0.592091 1 O f -2 + 28 -0.430285 1 O d -2 65 -0.413593 2 H d -2 + 88 -0.413593 3 H d -2 58 0.281756 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.713435D+00 + MO Center= -1.2D-09, -5.9D-16, 1.0D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.221013 1 O d -2 34 -1.195485 1 O f -2 + 18 -0.573110 1 O d -2 52 -0.434825 2 H py + 75 0.434825 3 H py 60 0.427415 2 H d -2 + 83 0.427415 3 H d -2 61 -0.378311 2 H d -1 + 84 0.378311 3 H d -1 28 -0.359707 1 O d -2 + + Vector 88 Occ=0.000000D+00 E= 6.884772D+00 + MO Center= -1.1D-09, 4.4D-18, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.403704 1 O pz 38 0.897110 1 O f 2 + 2 0.891055 1 O s 4 -0.840677 1 O s + 48 0.787258 2 H s 71 0.787258 3 H s + 36 -0.713613 1 O f 0 1 0.667033 1 O s + 56 -0.653621 2 H pz 79 -0.653621 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.248851D+00 + MO Center= -8.0D-10, -4.3D-20, 5.2D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.918718 1 O s 27 1.913392 1 O d 2 + 25 -1.424231 1 O d 0 48 -1.315174 2 H s + 71 -1.315174 3 H s 22 -0.989274 1 O d 2 + 56 -0.927299 2 H pz 79 -0.927299 3 H pz + 47 -0.803814 2 H s 70 -0.803814 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.269871D+00 + MO Center= -6.4D-10, 6.7D-17, 1.6D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.119722 2 H s 71 3.119722 3 H s + 12 2.973038 1 O px 26 2.482682 1 O d 1 + 9 1.885322 1 O px 49 -1.317211 2 H s + 72 1.317211 3 H s 37 -1.074172 1 O f 1 + 47 -1.066554 2 H s 70 1.066554 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.098193D+00 + MO Center= -1.6D-10, 8.5D-17, -8.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.044831 2 H s 71 -5.044831 3 H s + 9 -3.930876 1 O px 12 -3.071367 1 O px + 54 -1.992547 2 H px 77 -1.992547 3 H px + 56 1.890725 2 H pz 79 -1.890725 3 H pz + 49 1.787509 2 H s 72 -1.787509 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.444371D+01 + MO Center= -6.7D-10, 1.3D-16, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.474500 1 O s 1 4.649885 1 O s + 4 3.784602 1 O s 11 -2.915442 1 O pz + 48 -2.766533 2 H s 71 -2.766533 3 H s + 3 -2.691403 1 O s 54 2.021473 2 H px + 77 -2.021473 3 H px 56 -1.787156 2 H pz + center of mass -------------- @@ -1581,9 +3731,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.277888151392 0.000000000000 0.000000002297 - 0.000000000000 6.503514465663 0.000000000000 - 0.000000002297 0.000000000000 4.225626314270 + 2.277888151903 0.000000000000 0.000000002296 + 0.000000000000 6.503514471693 0.000000000000 + 0.000000002296 0.000000000000 4.225626319790 Multipole analysis of the density --------------------------------- @@ -1593,7 +3743,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.711234 -0.359618 -0.359618 0.008001 2 2 0 0 -3.365608 -3.779213 -3.779213 4.192818 @@ -1619,9 +3769,9 @@ TDDFT h2o BP86/aug-cc-pVTZ This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1647,7 +3797,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 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. @@ -1659,11 +3809,11 @@ TDDFT h2o BP86/aug-cc-pVTZ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 @@ -1684,21 +3834,22 @@ TDDFT h2o BP86/aug-cc-pVTZ atom coordinates gradient x y z x y z - 1 O -0.000000 0.000000 0.226412 -0.000000 0.000000 0.000060 + 1 O -0.000000 0.000000 0.226412 -0.000000 -0.000000 0.000060 2 H 1.447898 0.000000 -0.901646 0.000025 -0.000000 -0.000030 3 H -1.447898 0.000000 -0.901646 -0.000025 0.000000 -0.000030 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.13 | + | CPU | 0.00 | 1.29 | ---------------------------------------- - | WALL | 0.00 | 0.48 | + | WALL | 0.00 | 1.80 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.46609879 -7.3D-05 0.00004 0.00003 0.00614 0.01299 34.2 +@ 1 -76.46609879 -7.3D-05 0.00004 0.00003 0.00614 0.01299 16.2 ok ok @@ -1714,6 +3865,9 @@ TDDFT h2o BP86/aug-cc-pVTZ 2 Stretch 1 3 0.97129 0.00004 3 Bend 2 1 3 104.15567 -0.00001 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -1749,9 +3903,9 @@ TDDFT h2o BP86/aug-cc-pVTZ This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1777,7 +3931,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 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. @@ -1789,44 +3943,44 @@ TDDFT h2o BP86/aug-cc-pVTZ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 6.2 - Time prior to 1st pass: 6.2 + Time after variat. SCF: 16.3 + Time prior to 1st pass: 16.3 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 411709724 + Max. records in memory = 9 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.08 13079502 - Stack Space remaining (MW): 13.11 13106596 + Heap Space remaining (MW): 125.21 125209804 + Stack Space remaining (MW): 208.70 208703948 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660987910 -8.55D+01 1.32D-06 1.75D-08 6.3 - d= 0,ls=0.0,diis 2 -76.4660987925 -1.51D-09 3.18D-07 2.73D-09 6.4 + d= 0,ls=0.0,diis 1 -76.4660987910 -8.55D+01 1.32D-06 1.75D-08 16.9 + d= 0,ls=0.0,diis 2 -76.4660987925 -1.51D-09 3.18D-07 2.73D-09 17.4 - Total DFT energy = -76.466098792532 - One electron energy = -122.762684272861 - Coulomb energy = 46.545862164316 - Exchange-Corr. energy = -9.312132266486 - Nuclear repulsion energy = 9.062855582500 + Total DFT energy = -76.466098792520 + One electron energy = -122.762684274459 + Coulomb energy = 46.545862166221 + Exchange-Corr. energy = -9.312132266721 + Nuclear repulsion energy = 9.062855582438 Numeric. integr. density = 10.000002304602 - Total iterative time = 0.2s + Total iterative time = 1.1s @@ -1834,60 +3988,71 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878175D+01 - MO Center= -1.0D-10, -2.3D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.1D-10, 2.8D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974032 1 O s + 1 0.974032 1 O s 3 0.050586 1 O s Vector 2 Occ=2.000000D+00 E=-9.312504D-01 - MO Center= -2.2D-10, 4.2D-16, -8.4D-02, r^2= 5.0D-01 + MO Center= -2.2D-10, 3.7D-17, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482522 1 O s 4 0.280680 1 O s + 3 0.143207 1 O s 47 0.094586 2 H s + 70 0.094586 3 H s 11 -0.081982 1 O pz + 48 0.079100 2 H s 71 0.079100 3 H s + 8 -0.069687 1 O pz 5 0.033897 1 O s Vector 3 Occ=2.000000D+00 E=-4.837516D-01 - MO Center= 9.5D-11, 3.5D-16, -9.6D-02, r^2= 7.8D-01 + MO Center= 9.6D-11, 1.8D-18, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325124 1 O px 6 0.301016 1 O px 48 0.226262 2 H s 71 -0.226262 3 H s + 47 0.147376 2 H s 70 -0.147376 3 H s + 12 0.143817 1 O px 49 0.052511 2 H s + 72 -0.052511 3 H s 56 0.025024 2 H pz Vector 4 Occ=2.000000D+00 E=-3.468786D-01 - MO Center= -8.6D-11, -8.4D-16, 1.8D-01, r^2= 7.5D-01 + MO Center= -8.7D-11, -5.2D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359427 1 O pz 4 0.345280 1 O s 8 0.320066 1 O pz 14 0.206034 1 O pz 2 0.200245 1 O s 48 -0.175440 2 H s - 71 -0.175440 3 H s + 71 -0.175440 3 H s 5 0.102012 1 O s + 47 -0.086700 2 H s 70 -0.086700 3 H s Vector 5 Occ=2.000000D+00 E=-2.695671D-01 - MO Center= -1.1D-10, -2.1D-16, 7.3D-02, r^2= 7.2D-01 + MO Center= -1.1D-10, 7.1D-16, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428223 1 O py 7 0.365055 1 O py - 13 0.324371 1 O py + 13 0.324371 1 O py 16 0.054604 1 O py + 55 0.031271 2 H py 78 0.031271 3 H py Vector 6 Occ=0.000000D+00 E=-3.236468D-02 - MO Center= 8.7D-10, -3.6D-15, -7.7D-01, r^2= 7.3D+00 + MO Center= -2.6D-10, -2.6D-15, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.480098 1 O s 50 -0.462773 2 H s 73 -0.462773 3 H s 4 0.365725 1 O s 49 -0.353307 2 H s 72 -0.353307 3 H s 14 -0.191567 1 O pz 2 0.150961 1 O s + 48 -0.144486 2 H s 71 -0.144486 3 H s Vector 7 Occ=0.000000D+00 E= 1.513959D-02 - MO Center= -3.1D-09, -9.6D-16, -7.7D-01, r^2= 1.5D+01 + MO Center= -3.6D-09, 1.8D-15, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.630672 2 H s 73 -2.630672 3 H s 49 0.801623 2 H s 72 -0.801623 3 H s 15 -0.643579 1 O px 12 -0.340656 1 O px 48 0.158251 2 H s 71 -0.158251 3 H s + 9 -0.127939 1 O px 59 0.102022 2 H pz Vector 8 Occ=0.000000D+00 E= 6.599518D-02 - MO Center= 9.9D-09, 1.5D-16, -6.6D-02, r^2= 1.4D+01 + MO Center= 9.1D-09, 2.6D-15, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.389489 1 O s 49 -2.124195 2 H s @@ -1897,14 +4062,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.685721 3 H px 59 -0.542294 2 H pz Vector 9 Occ=0.000000D+00 E= 9.419781D-02 - MO Center= 2.6D-12, 2.0D-14, 3.5D-01, r^2= 7.1D+00 + MO Center= 3.2D-12, -3.6D-15, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494151 1 O py 58 -0.309476 2 H py - 81 -0.309476 3 H py + 81 -0.309476 3 H py 10 -0.144132 1 O py + 29 -0.135484 1 O d -1 7 -0.133815 1 O py + 13 -0.060908 1 O py 65 0.045054 2 H d -2 + 88 -0.045054 3 H d -2 66 -0.030785 2 H d -1 Vector 10 Occ=0.000000D+00 E= 9.887826D-02 - MO Center= -1.1D-08, -1.6D-14, 1.6D-01, r^2= 8.2D+00 + MO Center= -1.7D-08, 8.7D-16, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.460017 1 O pz 49 0.566798 2 H s @@ -1914,7 +4082,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.283761 3 H px 5 0.280149 1 O s Vector 11 Occ=0.000000D+00 E= 1.008637D-01 - MO Center= 2.4D-09, 6.2D-15, -8.2D-01, r^2= 1.1D+01 + MO Center= 1.1D-08, -2.5D-15, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.904173 2 H s 73 -2.904173 3 H s @@ -1924,17 +4092,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 82 -0.910874 3 H pz 12 -0.546783 1 O px Vector 12 Occ=0.000000D+00 E= 1.477860D-01 - MO Center= 4.2D-09, 1.2D-14, 6.4D-01, r^2= 8.7D+00 + MO Center= 4.3D-09, 3.2D-15, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.206731 1 O px 49 -2.833380 2 H s 72 2.833380 3 H s 50 -2.151478 2 H s 73 2.151478 3 H s 12 1.389496 1 O px 48 -0.940257 2 H s 71 0.940257 3 H s - 31 0.579424 1 O d 1 + 31 0.579424 1 O d 1 54 0.141894 2 H px Vector 13 Occ=0.000000D+00 E= 1.680165D-01 - MO Center= 5.0D-09, 5.9D-15, -1.8D-01, r^2= 6.2D+00 + MO Center= 5.2D-09, -9.6D-16, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.438152 1 O s 49 -1.647014 2 H s @@ -1944,37 +4112,37 @@ TDDFT h2o BP86/aug-cc-pVTZ 4 0.442469 1 O s 30 -0.424069 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.910792D-01 - MO Center= 6.3D-10, -1.2D-14, -5.0D-01, r^2= 5.9D+00 + MO Center= 6.3D-10, -2.4D-15, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.582360 2 H py 81 -1.582360 3 H py 28 -0.471843 1 O d -2 55 0.230555 2 H py 78 -0.230555 3 H py 65 -0.185192 2 H d -2 88 -0.185192 3 H d -2 66 0.167067 2 H d -1 - 89 -0.167067 3 H d -1 + 89 -0.167067 3 H d -1 41 0.072129 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138588D-01 - MO Center= -7.5D-10, -2.4D-14, -2.7D-01, r^2= 6.4D+00 + MO Center= -7.5D-10, -3.3D-14, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984206 1 O py 58 -1.722279 2 H py 81 -1.722279 3 H py 13 1.488941 1 O py 29 -0.395484 1 O d -1 55 -0.271924 2 H py 78 -0.271924 3 H py 65 0.247016 2 H d -2 - 88 -0.247016 3 H d -2 + 88 -0.247016 3 H d -2 66 -0.132558 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.157235D-01 - MO Center= -6.1D-09, 1.8D-14, 2.3D-01, r^2= 6.8D+00 + MO Center= -6.0D-09, 3.6D-14, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579372 1 O s 49 -3.853227 2 H s + 5 7.579371 1 O s 49 -3.853227 2 H s 72 -3.853227 3 H s 17 -2.513391 1 O pz 14 -2.002301 1 O pz 4 1.473712 1 O s 48 -1.078325 2 H s 71 -1.078325 3 H s 59 0.634325 2 H pz 82 0.634326 3 H pz Vector 17 Occ=0.000000D+00 E= 3.080045D-01 - MO Center= -7.8D-08, -5.4D-15, -3.1D-01, r^2= 8.0D+00 + MO Center= -8.0D-08, -6.9D-16, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 4.031830 2 H px 80 4.031831 3 H px @@ -1984,7 +4152,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 50 0.835350 2 H s 73 -0.835350 3 H s Vector 18 Occ=0.000000D+00 E= 3.127968D-01 - MO Center= 1.1D-07, -1.8D-15, -8.2D-01, r^2= 8.0D+00 + MO Center= 1.1D-07, 7.9D-16, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.720222 1 O s 49 -4.883872 2 H s @@ -1994,7 +4162,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 50 -0.752216 2 H s 73 -0.752217 3 H s Vector 19 Occ=0.000000D+00 E= 3.248310D-01 - MO Center= -3.0D-08, 1.3D-15, -9.1D-01, r^2= 7.4D+00 + MO Center= -2.7D-08, 2.0D-17, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.813608 2 H s 72 -7.813608 3 H s @@ -2004,7 +4172,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 15 -1.959345 1 O px 12 -1.657984 1 O px Vector 20 Occ=0.000000D+00 E= 4.552613D-01 - MO Center= 1.1D-08, -3.2D-15, 2.2D-01, r^2= 6.2D+00 + MO Center= 1.1D-08, -2.6D-16, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.671425 2 H s 72 -9.671425 3 H s @@ -2014,7 +4182,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 71 -1.921414 3 H s 50 1.500308 2 H s Vector 21 Occ=0.000000D+00 E= 4.950364D-01 - MO Center= -5.9D-09, -1.2D-15, -6.4D-01, r^2= 4.1D+00 + MO Center= -6.2D-09, 9.4D-16, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.946074 1 O s 49 -4.428599 2 H s @@ -2024,7 +4192,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 30 -0.898837 1 O d 0 14 0.868119 1 O pz Vector 22 Occ=0.000000D+00 E= 5.450725D-01 - MO Center= -3.9D-09, -4.8D-15, 2.9D-01, r^2= 4.2D+00 + MO Center= -3.8D-09, -1.8D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.134191 1 O s 49 -1.987888 2 H s @@ -2033,6 +4201,706 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 1.011979 2 H pz 82 1.011979 3 H pz 4 0.987541 1 O s 57 0.610797 2 H px + Vector 23 Occ=0.000000D+00 E= 5.663585D-01 + MO Center= 4.0D-10, 8.3D-15, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.540547 1 O py 13 1.350247 1 O py + 29 -1.348962 1 O d -1 58 -1.344443 2 H py + 81 -1.344443 3 H py 66 -0.381716 2 H d -1 + 89 -0.381716 3 H d -1 55 -0.315349 2 H py + 78 -0.315349 3 H py 65 0.193150 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681914D-01 + MO Center= -1.1D-10, -3.5D-16, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936795 1 O d -2 58 -1.709017 2 H py + 81 1.709017 3 H py 65 0.575687 2 H d -2 + 88 0.575687 3 H d -2 55 -0.491311 2 H py + 78 0.491311 3 H py 66 -0.415359 2 H d -1 + 89 0.415359 3 H d -1 41 -0.216469 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.584332D-01 + MO Center= -6.0D-10, -1.0D-15, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.457937 1 O s 48 2.227743 2 H s + 71 2.227743 3 H s 49 -2.047681 2 H s + 72 -2.047681 3 H s 4 -1.319443 1 O s + 32 -1.244882 1 O d 2 17 -0.672954 1 O pz + 30 0.657334 1 O d 0 57 0.640808 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.874696D-01 + MO Center= -1.4D-10, -1.9D-14, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.964176 1 O py 58 -1.530774 2 H py + 81 -1.530774 3 H py 29 -1.298605 1 O d -1 + 65 0.961366 2 H d -2 88 -0.961366 3 H d -2 + 16 0.833331 1 O py 55 -0.585162 2 H py + 78 -0.585162 3 H py 10 -0.440979 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.024647D-01 + MO Center= -1.5D-08, 2.2D-14, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.816834 1 O s 4 8.765311 1 O s + 14 -6.366624 1 O pz 49 -5.748940 2 H s + 72 -5.748939 3 H s 48 -4.427742 2 H s + 71 -4.427742 3 H s 54 1.468806 2 H px + 77 -1.468806 3 H px 17 -1.300171 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.375606D-01 + MO Center= -3.6D-11, -1.3D-14, -4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257823 1 O py 29 0.757593 1 O d -1 + 66 -0.648655 2 H d -1 89 -0.648655 3 H d -1 + 10 -0.379243 1 O py 65 -0.359881 2 H d -2 + 88 0.359881 3 H d -2 58 -0.298421 2 H py + 81 -0.298421 3 H py 7 -0.151489 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.381127D-01 + MO Center= 6.3D-09, 4.4D-16, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.137747 2 H s 71 -2.137746 3 H s + 49 -2.077549 2 H s 72 2.077550 3 H s + 31 -1.709792 1 O d 1 12 -0.954443 1 O px + 59 -0.733370 2 H pz 82 0.733370 3 H pz + 57 0.447047 2 H px 80 0.447047 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.688608D-01 + MO Center= 3.6D-10, 7.6D-15, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911587 2 H d -1 89 -0.911587 3 H d -1 + 58 0.637332 2 H py 81 -0.637332 3 H py + 65 -0.462595 2 H d -2 88 -0.462595 3 H d -2 + 28 -0.195816 1 O d -2 23 -0.112060 1 O d -2 + 41 0.038582 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.899364D-01 + MO Center= 1.6D-08, -6.2D-15, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.792072 1 O px 15 3.196661 1 O px + 49 -3.077855 2 H s 72 3.077855 3 H s + 59 -2.809516 2 H pz 82 2.809516 3 H pz + 48 -2.128724 2 H s 71 2.128724 3 H s + 57 -1.491090 2 H px 80 -1.491090 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.938892D-01 + MO Center= -1.7D-09, 2.9D-15, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.243471 1 O s 49 -2.631293 2 H s + 72 -2.631293 3 H s 48 2.217126 2 H s + 71 2.217126 3 H s 32 -1.672804 1 O d 2 + 30 -1.100664 1 O d 0 57 1.041269 2 H px + 80 -1.041269 3 H px 14 0.901961 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.580208D-01 + MO Center= -7.6D-08, -8.5D-17, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.701149 1 O s 5 4.874527 1 O s + 49 -4.271999 2 H s 72 -4.272000 3 H s + 59 -1.926491 2 H pz 82 -1.926491 3 H pz + 57 1.863940 2 H px 80 -1.863941 3 H px + 14 1.245505 1 O pz 68 -1.107735 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.648316D-01 + MO Center= 7.1D-08, 5.1D-16, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.874996 2 H s 72 -7.874996 3 H s + 57 -3.862752 2 H px 80 -3.862752 3 H px + 31 2.137092 1 O d 1 48 -1.792245 2 H s + 71 1.792245 3 H s 12 1.326254 1 O px + 69 1.283476 2 H d 2 92 -1.283475 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.855456D-01 + MO Center= -4.8D-10, 2.3D-16, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.799163 2 H d -1 89 0.799163 3 H d -1 + 29 -0.688936 1 O d -1 13 -0.555346 1 O py + 65 -0.498930 2 H d -2 88 0.498930 3 H d -2 + 58 0.463688 2 H py 81 0.463688 3 H py + 10 -0.420319 1 O py 16 -0.397468 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.728077D-01 + MO Center= 8.4D-10, -2.7D-16, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.661601 1 O d 1 48 -1.453650 2 H s + 71 1.453650 3 H s 49 1.406857 2 H s + 72 -1.406857 3 H s 68 -1.035503 2 H d 1 + 91 -1.035503 3 H d 1 67 0.969352 2 H d 0 + 90 -0.969352 3 H d 0 12 -0.480376 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.019456D+00 + MO Center= 1.1D-08, 1.7D-16, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.461347 1 O s 48 -1.165620 2 H s + 71 -1.165620 3 H s 69 1.020552 2 H d 2 + 92 1.020552 3 H d 2 5 0.826773 1 O s + 67 -0.828906 2 H d 0 90 -0.828906 3 H d 0 + 57 -0.633880 2 H px 80 0.633880 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.032003D+00 + MO Center= 1.2D-11, -2.1D-15, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.332976 2 H d -2 88 -1.332976 3 H d -2 + 28 1.243545 1 O d -2 66 -0.675543 2 H d -1 + 89 0.675543 3 H d -1 58 0.423500 2 H py + 81 -0.423500 3 H py 55 -0.094640 2 H py + 78 0.094640 3 H py 23 -0.066968 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083808D+00 + MO Center= -1.2D-08, 1.6D-15, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.685965 1 O px 49 -10.662766 2 H s + 72 10.662765 3 H s 48 -8.576387 2 H s + 71 8.576387 3 H s 31 4.915769 1 O d 1 + 57 2.608669 2 H px 80 2.608669 3 H px + 15 2.242028 1 O px 54 1.670663 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288365D+00 + MO Center= 3.0D-09, 1.6D-17, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.742532 1 O d -2 55 -2.171047 2 H py + 78 2.171047 3 H py 58 -1.306315 2 H py + 81 1.306315 3 H py 66 -1.037453 2 H d -1 + 89 1.037453 3 H d -1 65 0.859289 2 H d -2 + 88 0.859289 3 H d -2 41 -0.319248 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319730D+00 + MO Center= -3.7D-09, 2.2D-15, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.084739 1 O pz 30 -2.706825 1 O d 0 + 4 2.380156 1 O s 56 -2.125139 2 H pz + 79 -2.125139 3 H pz 32 2.033831 1 O d 2 + 5 1.880337 1 O s 49 -1.480286 2 H s + 72 -1.480286 3 H s 59 -1.225624 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.343508D+00 + MO Center= -2.9D-09, -8.2D-16, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.165573 1 O py 55 -2.207741 2 H py + 78 -2.207741 3 H py 29 -2.089992 1 O d -1 + 58 -1.388588 2 H py 81 -1.388588 3 H py + 65 1.123004 2 H d -2 88 -1.123004 3 H d -2 + 16 0.859407 1 O py 66 -0.802718 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.530442D+00 + MO Center= 1.2D-08, -1.1D-15, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.303135 1 O s 5 9.546588 1 O s + 49 -6.901921 2 H s 72 -6.901920 3 H s + 14 -6.215904 1 O pz 48 -5.804799 2 H s + 71 -5.804798 3 H s 54 2.814601 2 H px + 77 -2.814601 3 H px 17 -1.522812 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.576315D+00 + MO Center= -5.2D-09, 2.8D-16, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.491677 1 O px 48 -3.967114 2 H s + 71 3.967115 3 H s 49 -2.843209 2 H s + 72 2.843210 3 H s 56 -2.544062 2 H pz + 79 2.544063 3 H pz 15 2.087545 1 O px + 59 -2.077446 2 H pz 82 2.077446 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.679400D+00 + MO Center= -3.4D-09, 2.4D-16, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.219970 2 H s 72 -4.219970 3 H s + 12 4.074533 1 O px 48 -2.544309 2 H s + 71 2.544309 3 H s 31 2.031260 1 O d 1 + 57 -1.951176 2 H px 80 -1.951176 3 H px + 54 -1.694155 2 H px 77 -1.694155 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.797200D+00 + MO Center= -2.1D-09, 1.6D-16, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.349326 2 H s 72 -1.349326 3 H s + 5 1.313826 1 O s 14 1.120736 1 O pz + 2 0.913485 1 O s 48 0.807598 2 H s + 71 0.807598 3 H s 4 0.796683 1 O s + 68 -0.709343 2 H d 1 91 0.709343 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.928087D+00 + MO Center= -3.5D-10, -2.2D-15, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990394 1 O d -1 40 0.727197 1 O f -3 + 29 -0.626249 1 O d -1 16 0.361301 1 O py + 65 -0.281471 2 H d -2 88 0.281471 3 H d -2 + 13 -0.205264 1 O py 58 -0.204406 2 H py + 81 -0.204406 3 H py 66 0.082694 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982225D+00 + MO Center= 1.8D-10, 2.6D-16, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.893189 1 O f -2 23 0.874745 1 O d -2 + 28 -0.850650 1 O d -2 65 0.258799 2 H d -2 + 88 0.258799 3 H d -2 66 -0.214278 2 H d -1 + 89 0.214278 3 H d -1 58 0.151490 2 H py + 81 -0.151490 3 H py 55 0.132554 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007475D+00 + MO Center= -2.9D-10, 1.2D-15, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.904470 1 O s 48 -6.299609 2 H s + 71 -6.299609 3 H s 14 -4.452204 1 O pz + 5 1.740342 1 O s 54 1.250157 2 H px + 77 -1.250157 3 H px 32 1.160270 1 O d 2 + 56 -1.145666 2 H pz 79 -1.145666 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060995D+00 + MO Center= -2.6D-09, 4.0D-15, 2.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.600084 1 O s 5 4.757610 1 O s + 49 -3.898636 2 H s 72 -3.898635 3 H s + 14 -3.294429 1 O pz 48 -2.987227 2 H s + 71 -2.987227 3 H s 54 2.288185 2 H px + 77 -2.288185 3 H px 57 1.273807 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.105686D+00 + MO Center= -9.9D-11, -2.6D-15, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.292074 1 O f -1 29 -1.097926 1 O d -1 + 13 0.831718 1 O py 55 -0.509160 2 H py + 78 -0.509160 3 H py 65 0.382337 2 H d -2 + 88 -0.382337 3 H d -2 66 0.378221 2 H d -1 + 89 0.378221 3 H d -1 40 -0.202051 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116038D+00 + MO Center= -6.0D-09, -4.0D-16, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.089445 2 H s 72 -4.089445 3 H s + 31 1.979536 1 O d 1 54 -1.771275 2 H px + 77 -1.771275 3 H px 57 -1.675411 2 H px + 80 -1.675411 3 H px 9 -1.221881 1 O px + 56 1.179974 2 H pz 79 -1.179974 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.158620D+00 + MO Center= 8.1D-09, -4.6D-15, 8.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.064251 1 O s 48 -8.220182 2 H s + 71 -8.220182 3 H s 14 -5.769876 1 O pz + 32 2.092317 1 O d 2 5 1.851808 1 O s + 54 1.645774 2 H px 77 -1.645774 3 H px + 56 -1.190304 2 H pz 79 -1.190304 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.367657D+00 + MO Center= -3.5D-09, 1.4D-16, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.605147 1 O px 48 -11.534993 2 H s + 71 11.534993 3 H s 49 -8.248378 2 H s + 72 8.248378 3 H s 31 4.062178 1 O d 1 + 56 -2.457690 2 H pz 79 2.457691 3 H pz + 54 2.215570 2 H px 77 2.215570 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.374411D+00 + MO Center= -8.5D-11, 4.7D-15, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.757533 1 O py 55 -2.412604 2 H py + 78 -2.412604 3 H py 40 1.487709 1 O f -3 + 29 -1.323326 1 O d -1 24 -1.067422 1 O d -1 + 58 -0.930505 2 H py 81 -0.930505 3 H py + 65 0.757384 2 H d -2 88 -0.757384 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.413305D+00 + MO Center= 8.1D-09, 6.0D-16, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.771891 1 O s 14 2.783444 1 O pz + 56 -2.368539 2 H pz 79 -2.368539 3 H pz + 30 -1.694049 1 O d 0 48 -1.193472 2 H s + 71 -1.193471 3 H s 25 -1.154329 1 O d 0 + 27 1.035739 1 O d 2 59 -0.964297 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.505167D+00 + MO Center= -3.2D-09, 2.7D-16, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.421686 2 H s 71 -4.421686 3 H s + 54 -2.689159 2 H px 77 -2.689159 3 H px + 31 -2.164114 1 O d 1 44 1.895705 1 O f 1 + 49 1.301773 2 H s 72 -1.301773 3 H s + 67 -1.118946 2 H d 0 90 1.118946 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549492D+00 + MO Center= 1.5D-11, -8.2D-16, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.668724 2 H py 78 -2.668724 3 H py + 28 -1.969151 1 O d -2 41 1.698668 1 O f -2 + 23 -1.344263 1 O d -2 65 -0.921450 2 H d -2 + 88 -0.921450 3 H d -2 58 0.900052 2 H py + 81 -0.900052 3 H py 66 0.721537 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.228950D+00 + MO Center= 9.6D-10, 1.7D-16, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.922986 2 H s 71 -1.922986 3 H s + 12 -1.575926 1 O px 49 -1.075861 2 H s + 72 1.075861 3 H s 47 -0.952664 2 H s + 70 0.952664 3 H s 56 0.782118 2 H pz + 79 -0.782118 3 H pz 44 -0.706798 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.319971D+00 + MO Center= -1.9D-09, 4.9D-17, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.893479 1 O s 49 -1.163380 2 H s + 72 -1.163380 3 H s 47 -1.005990 2 H s + 70 -1.005990 3 H s 45 -0.855393 1 O f 2 + 32 0.736463 1 O d 2 30 -0.718246 1 O d 0 + 43 0.581375 1 O f 0 56 -0.543704 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.541407D+00 + MO Center= -2.7D-10, -3.0D-16, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006784 1 O py 7 0.999587 1 O py + 61 -0.339091 2 H d -1 84 -0.339091 3 H d -1 + 60 0.321102 2 H d -2 83 -0.321102 3 H d -2 + 65 -0.282631 2 H d -2 88 0.282631 3 H d -2 + 16 -0.246758 1 O py 66 0.241209 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.641254D+00 + MO Center= 4.5D-10, 2.4D-16, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.626492 2 H d -1 84 -0.626492 3 H d -1 + 60 0.448280 2 H d -2 83 0.448280 3 H d -2 + 65 -0.415693 2 H d -2 88 -0.415693 3 H d -2 + 52 -0.298314 2 H py 75 0.298314 3 H py + 66 -0.270505 2 H d -1 89 0.270505 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.791954D+00 + MO Center= 2.0D-09, 3.5D-16, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.269874 1 O s 14 -1.831095 1 O pz + 48 -1.159197 2 H s 71 -1.159197 3 H s + 54 1.101827 2 H px 77 -1.101827 3 H px + 5 1.005695 1 O s 30 0.862794 1 O d 0 + 49 -0.750942 2 H s 72 -0.750942 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.865081D+00 + MO Center= -2.0D-09, 1.7D-16, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.734176 1 O px 48 -1.902854 2 H s + 71 1.902854 3 H s 31 1.439958 1 O d 1 + 54 -1.144403 2 H px 77 -1.144403 3 H px + 57 -0.943521 2 H px 80 -0.943521 3 H px + 49 0.896832 2 H s 72 -0.896832 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.910361D+00 + MO Center= 5.8D-10, -1.4D-16, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.667565 1 O py 55 -1.094839 2 H py + 78 -1.094839 3 H py 29 -0.693966 1 O d -1 + 52 0.624839 2 H py 75 0.624839 3 H py + 60 0.554208 2 H d -2 83 -0.554208 3 H d -2 + 42 0.537511 1 O f -1 61 0.458058 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990301D+00 + MO Center= -6.6D-10, -1.3D-16, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.647636 2 H py 78 -1.647636 3 H py + 28 -1.222934 1 O d -2 52 -0.881627 2 H py + 75 0.881627 3 H py 66 0.497822 2 H d -1 + 89 -0.497822 3 H d -1 60 -0.475137 2 H d -2 + 83 -0.475137 3 H d -2 23 -0.296550 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001654D+00 + MO Center= -1.1D-10, -2.6D-16, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.125725 1 O py 55 -1.520883 2 H py + 78 -1.520883 3 H py 29 -0.844921 1 O d -1 + 52 0.743099 2 H py 75 0.743099 3 H py + 61 -0.599776 2 H d -1 84 -0.599776 3 H d -1 + 10 0.475504 1 O py 65 0.451294 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009790D+00 + MO Center= -4.3D-09, -7.5D-17, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.869482 1 O s 56 -2.341782 2 H pz + 79 -2.341783 3 H pz 14 1.587967 1 O pz + 30 -1.500027 1 O d 0 48 -1.311007 2 H s + 71 -1.311007 3 H s 5 1.260375 1 O s + 49 -1.159390 2 H s 72 -1.159390 3 H s + + Vector 69 Occ=0.000000D+00 E= 4.063639D+00 + MO Center= 7.4D-09, 1.3D-16, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.022335 1 O px 48 -3.342055 2 H s + 71 3.342055 3 H s 49 -2.587372 2 H s + 72 2.587372 3 H s 56 -2.013563 2 H pz + 79 2.013563 3 H pz 9 1.356308 1 O px + 59 -0.954412 2 H pz 82 0.954412 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.202603D+00 + MO Center= -1.6D-09, -3.9D-17, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.493059 1 O s 5 4.567825 1 O s + 48 -3.980467 2 H s 71 -3.980467 3 H s + 49 -3.741291 2 H s 72 -3.741291 3 H s + 14 -3.053697 1 O pz 54 2.548095 2 H px + 77 -2.548095 3 H px 11 -1.975366 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.339372D+00 + MO Center= 1.3D-09, 2.6D-18, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.807017 1 O px 48 -3.009812 2 H s + 71 3.009812 3 H s 31 1.611702 1 O d 1 + 56 -0.832697 2 H pz 79 0.832697 3 H pz + 54 -0.826808 2 H px 77 -0.826808 3 H px + 51 0.747823 2 H px 74 0.747823 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.694907D+00 + MO Center= 1.3D-09, 9.2D-16, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.735473 1 O d -2 55 -1.645455 2 H py + 78 1.645455 3 H py 41 -1.325567 1 O f -2 + 28 0.855442 1 O d -2 60 0.853400 2 H d -2 + 83 0.853400 3 H d -2 61 -0.768190 2 H d -1 + 84 0.768190 3 H d -1 52 -0.397086 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.731711D+00 + MO Center= -1.6D-09, -1.3D-15, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.367668 2 H s 71 -5.367668 3 H s + 54 -3.771173 2 H px 77 -3.771173 3 H px + 49 3.578974 2 H s 72 -3.578974 3 H s + 9 -2.661144 1 O px 12 -2.255136 1 O px + 26 -1.524989 1 O d 1 57 -1.190689 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.787936D+00 + MO Center= 1.2D-08, 4.7D-17, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.163537 1 O px 49 -3.062447 2 H s + 72 3.062447 3 H s 56 -2.823501 2 H pz + 79 2.823501 3 H pz 48 -2.661219 2 H s + 71 2.661219 3 H s 9 2.271069 1 O px + 44 1.740729 1 O f 1 62 -0.922132 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.799824D+00 + MO Center= -1.3D-08, -6.9D-16, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.422405 1 O s 48 -3.434741 2 H s + 71 -3.434741 3 H s 5 2.059622 1 O s + 54 1.935281 2 H px 77 -1.935281 3 H px + 49 -1.727377 2 H s 72 -1.727378 3 H s + 14 -1.666963 1 O pz 11 -1.451034 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.997136D+00 + MO Center= -1.2D-09, 1.2D-16, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.800110 1 O py 13 1.786041 1 O py + 55 -1.571107 2 H py 78 -1.571107 3 H py + 24 -1.168049 1 O d -1 40 0.891883 1 O f -3 + 60 0.870575 2 H d -2 83 -0.870575 3 H d -2 + 7 -0.732756 1 O py 29 -0.690765 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.170472D+00 + MO Center= -6.6D-10, 1.0D-15, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.749060 1 O s 48 -6.307594 2 H s + 71 -6.307594 3 H s 14 -3.549273 1 O pz + 27 1.980433 1 O d 2 5 1.956332 1 O s + 56 -1.829564 2 H pz 79 -1.829564 3 H pz + 11 -1.546427 1 O pz 32 1.456241 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.608356D+00 + MO Center= 7.4D-10, -6.7D-16, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.956170 1 O s 48 -5.893446 2 H s + 71 -5.893446 3 H s 14 -4.648511 1 O pz + 11 -3.004026 1 O pz 54 2.000767 2 H px + 77 -2.000767 3 H px 5 1.974291 1 O s + 25 1.234775 1 O d 0 49 -1.197994 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.950852D+00 + MO Center= 8.5D-11, 4.0D-16, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.378628 2 H s 71 8.378628 3 H s + 12 7.930198 1 O px 49 -4.140161 2 H s + 72 4.140161 3 H s 9 3.414013 1 O px + 31 2.621265 1 O d 1 26 2.204892 1 O d 1 + 54 2.007268 2 H px 77 2.007268 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129193D+00 + MO Center= -1.3D-10, -5.7D-17, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154567 1 O f -1 42 -0.717117 1 O f -1 + 33 -0.434908 1 O f -3 13 -0.363886 1 O py + 29 0.363693 1 O d -1 55 0.258728 2 H py + 78 0.258728 3 H py 40 0.212977 1 O f -3 + 65 -0.189232 2 H d -2 88 0.189232 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.299934D+00 + MO Center= -1.1D-10, -2.2D-16, -1.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.295799 1 O s 36 0.932453 1 O f 0 + 14 -0.882488 1 O pz 48 -0.786234 2 H s + 71 -0.786234 3 H s 38 0.720166 1 O f 2 + 54 0.411452 2 H px 77 -0.411452 3 H px + 5 0.402353 1 O s 11 0.378513 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529850D+00 + MO Center= 5.0D-11, 1.0D-16, 1.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993923 1 O d -1 33 -0.952323 1 O f -3 + 19 -0.709709 1 O d -1 10 -0.673298 1 O py + 35 -0.439270 1 O f -1 29 -0.426362 1 O d -1 + 60 -0.392692 2 H d -2 83 0.392692 3 H d -2 + 52 0.347528 2 H py 75 0.347528 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.597035D+00 + MO Center= 7.4D-10, 5.0D-16, 6.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.553723 1 O py 19 1.001806 1 O d -1 + 55 -0.780344 2 H py 78 -0.780344 3 H py + 33 -0.745966 1 O f -3 24 -0.727232 1 O d -1 + 40 0.508495 1 O f -3 65 0.292370 2 H d -2 + 66 -0.292846 2 H d -1 88 -0.292370 3 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.673395D+00 + MO Center= 3.5D-10, 4.8D-17, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.321754 1 O d 0 20 -1.101143 1 O d 0 + 14 -1.058464 1 O pz 4 0.747012 1 O s + 56 0.544511 2 H pz 79 0.544511 3 H pz + 22 -0.474763 1 O d 2 11 -0.456682 1 O pz + 32 -0.458206 1 O d 2 54 0.415835 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.687480D+00 + MO Center= -3.5D-10, -5.0D-15, 3.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.989643 2 H s 71 -1.989643 3 H s + 9 -1.653999 1 O px 26 -1.080554 1 O d 1 + 39 1.021730 1 O f 3 54 -0.850455 2 H px + 77 -0.850455 3 H px 12 -0.814827 1 O px + 37 -0.715761 1 O f 1 31 -0.707065 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.691167D+00 + MO Center= -7.7D-10, 4.5D-15, 1.4D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.130364 1 O d -2 23 -1.044262 1 O d -2 + 55 0.964475 2 H py 78 -0.964475 3 H py + 41 0.637632 1 O f -2 34 -0.589484 1 O f -2 + 28 -0.429523 1 O d -2 65 -0.413638 2 H d -2 + 88 -0.413638 3 H d -2 58 0.281419 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.713480D+00 + MO Center= -4.4D-10, 7.7D-17, 1.0D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.218976 1 O d -2 34 -1.196808 1 O f -2 + 18 -0.570642 1 O d -2 52 -0.435164 2 H py + 75 0.435164 3 H py 60 0.427659 2 H d -2 + 83 0.427659 3 H d -2 61 -0.378316 2 H d -1 + 84 0.378316 3 H d -1 28 -0.360514 1 O d -2 + + Vector 88 Occ=0.000000D+00 E= 6.884904D+00 + MO Center= -3.9D-10, 2.8D-17, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.403222 1 O pz 38 0.897085 1 O f 2 + 2 0.891069 1 O s 4 -0.839343 1 O s + 48 0.786654 2 H s 71 0.786654 3 H s + 36 -0.713554 1 O f 0 1 0.667044 1 O s + 56 -0.653778 2 H pz 79 -0.653778 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.248997D+00 + MO Center= -3.6D-10, 5.1D-17, 5.2D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.918491 1 O s 27 1.913564 1 O d 2 + 25 -1.424186 1 O d 0 48 -1.314999 2 H s + 71 -1.314999 3 H s 22 -0.989261 1 O d 2 + 56 -0.927160 2 H pz 79 -0.927160 3 H pz + 47 -0.804157 2 H s 70 -0.804157 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.269962D+00 + MO Center= -1.6D-10, 4.2D-17, 1.6D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.119459 2 H s 71 3.119459 3 H s + 12 2.972720 1 O px 26 2.482699 1 O d 1 + 9 1.885193 1 O px 49 -1.316894 2 H s + 72 1.316894 3 H s 37 -1.074299 1 O f 1 + 47 -1.066716 2 H s 70 1.066716 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.098369D+00 + MO Center= -5.3D-11, 2.0D-17, -8.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.045839 2 H s 71 -5.045839 3 H s + 9 -3.931391 1 O px 12 -3.072272 1 O px + 54 -1.992770 2 H px 77 -1.992770 3 H px + 56 1.890874 2 H pz 79 -1.890874 3 H pz + 49 1.787880 2 H s 72 -1.787880 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.444497D+01 + MO Center= -2.4D-10, 7.7D-17, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.475359 1 O s 1 4.650327 1 O s + 4 3.787649 1 O s 11 -2.915835 1 O pz + 48 -2.768167 2 H s 71 -2.768167 3 H s + 3 -2.691343 1 O s 54 2.022259 2 H px + 77 -2.022259 3 H px 56 -1.787550 2 H pz + center of mass -------------- @@ -2040,9 +4908,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.277381946107 0.000000000000 0.000000000829 - 0.000000000000 6.502988860099 0.000000000000 - 0.000000000829 0.000000000000 4.225606913993 + 2.277381946101 0.000000000000 0.000000000833 + 0.000000000000 6.502988860191 0.000000000000 + 0.000000000833 0.000000000000 4.225606914091 Multipole analysis of the density --------------------------------- @@ -2052,19 +4920,22 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.711178 -0.359297 -0.359297 0.007416 2 2 0 0 -3.365545 -3.779172 -3.779172 4.192798 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 -5.847559 -2.923779 -2.923779 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.850198 -3.442887 -3.442887 2.035576 Line search: step= 1.00 grad=-7.7D-09 hess= 3.7D-09 energy= -76.466099 mode=accept new step= 1.00 predicted energy= -76.466099 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 @@ -2089,7 +4960,7 @@ TDDFT h2o BP86/aug-cc-pVTZ H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.0628555825 + Effective nuclear repulsion energy (a.u.) 9.0628555824 Nuclear Dipole moment (a.u.) ---------------------------- @@ -2118,7 +4989,7 @@ TDDFT h2o BP86/aug-cc-pVTZ The DFT is already converged - Total DFT energy = -76.466098792532 + Total DFT energy = -76.466098792520 General Information @@ -2136,9 +5007,9 @@ TDDFT h2o BP86/aug-cc-pVTZ This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2164,7 +5035,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 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. @@ -2176,11 +5047,11 @@ TDDFT h2o BP86/aug-cc-pVTZ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 @@ -2201,21 +5072,22 @@ TDDFT h2o BP86/aug-cc-pVTZ atom coordinates gradient x y z x y z - 1 O -0.000000 0.000000 0.226328 0.000000 -0.000000 0.000006 - 2 H 1.447895 0.000000 -0.901604 0.000002 0.000000 -0.000003 + 1 O -0.000000 0.000000 0.226328 0.000000 0.000000 0.000006 + 2 H 1.447895 0.000000 -0.901604 0.000002 -0.000000 -0.000003 3 H -1.447895 0.000000 -0.901604 -0.000002 0.000000 -0.000003 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.13 | + | CPU | 0.00 | 1.29 | ---------------------------------------- - | WALL | 0.00 | 0.21 | + | WALL | 0.00 | 2.10 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 35.3 +@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 19.9 ok ok ok ok @@ -2239,7 +5111,7 @@ TDDFT h2o BP86/aug-cc-pVTZ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 35.3 +@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 19.9 ok ok ok ok @@ -2275,7 +5147,7 @@ TDDFT h2o BP86/aug-cc-pVTZ H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.0628555825 + Effective nuclear repulsion energy (a.u.) 9.0628555824 Nuclear Dipole moment (a.u.) ---------------------------- @@ -2326,7 +5198,7 @@ TDDFT h2o BP86/aug-cc-pVTZ - Task times cpu: 4.4s wall: 10.0s + Task times cpu: 12.2s wall: 19.8s NWChem Input Module @@ -2382,9 +5254,9 @@ TDDFT h2o BP86/aug-cc-pVTZ This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 1.00D-08 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 1.00D-08 XC Information -------------- @@ -2410,7 +5282,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 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. @@ -2422,51 +5294,51 @@ TDDFT h2o BP86/aug-cc-pVTZ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 6.8 - Time prior to 1st pass: 6.8 + Time after variat. SCF: 20.0 + Time prior to 1st pass: 20.0 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411709309 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000479657 + Grid integrated density: 10.000000479650 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13066950 - Stack Space remaining (MW): 13.11 13106596 + Heap Space remaining (MW): 125.14 125136068 + Stack Space remaining (MW): 208.70 208703948 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660937338 -8.55D+01 5.94D-07 3.53D-09 6.9 - Grid integrated density: 10.000000479664 - Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660937330 8.49D-10 3.53D-07 1.36D-08 7.0 + d= 0,ls=0.0,diis 1 -76.4660937338 -8.55D+01 5.94D-07 3.53D-09 20.6 Grid integrated density: 10.000000479658 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660937341 -1.12D-09 1.68D-08 1.46D-11 7.1 + d= 0,ls=0.0,diis 2 -76.4660937329 8.49D-10 3.53D-07 1.36D-08 21.3 + Grid integrated density: 10.000000479652 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 3 -76.4660937341 -1.12D-09 1.68D-08 1.46D-11 22.0 - Total DFT energy = -76.466093734086 - One electron energy = -122.762568253870 - Coulomb energy = 46.545730200149 + Total DFT energy = -76.466093734071 + One electron energy = -122.762568253816 + Coulomb energy = 46.545730200172 Exchange-Corr. energy = -9.312111262864 - Nuclear repulsion energy = 9.062855582500 + Nuclear repulsion energy = 9.062855582438 - Numeric. integr. density = 10.000000479658 + Numeric. integr. density = 10.000000479652 - Total iterative time = 0.3s + Total iterative time = 1.9s @@ -2474,60 +5346,71 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878177D+01 - MO Center= -1.0D-10, 1.2D-18, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.1D-10, 1.0D-15, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974032 1 O s + 1 0.974032 1 O s 3 0.050586 1 O s Vector 2 Occ=2.000000D+00 E=-9.312562D-01 - MO Center= -2.0D-10, -8.3D-16, -8.4D-02, r^2= 5.0D-01 + MO Center= -2.0D-10, 1.4D-15, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482524 1 O s 4 0.280683 1 O s + 3 0.143208 1 O s 47 0.094586 2 H s + 70 0.094586 3 H s 11 -0.081983 1 O pz + 48 0.079097 2 H s 71 0.079097 3 H s + 8 -0.069687 1 O pz 5 0.033899 1 O s Vector 3 Occ=2.000000D+00 E=-4.837559D-01 - MO Center= 8.6D-11, 6.7D-17, -9.6D-02, r^2= 7.8D-01 + MO Center= 8.5D-11, -2.5D-13, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325127 1 O px 6 0.301018 1 O px 48 0.226259 2 H s 71 -0.226259 3 H s + 47 0.147376 2 H s 70 -0.147376 3 H s + 12 0.143820 1 O px 49 0.052506 2 H s + 72 -0.052506 3 H s 56 0.025023 2 H pz Vector 4 Occ=2.000000D+00 E=-3.468836D-01 - MO Center= -7.8D-11, -1.8D-15, 1.8D-01, r^2= 7.5D-01 + MO Center= -7.1D-11, 8.4D-13, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359429 1 O pz 4 0.345274 1 O s 8 0.320068 1 O pz 14 0.206033 1 O pz 2 0.200244 1 O s 48 -0.175438 2 H s - 71 -0.175438 3 H s + 71 -0.175438 3 H s 5 0.102011 1 O s + 47 -0.086700 2 H s 70 -0.086700 3 H s Vector 5 Occ=2.000000D+00 E=-2.695731D-01 - MO Center= -1.1D-10, 3.3D-15, 7.3D-02, r^2= 7.2D-01 + MO Center= -1.1D-10, -2.7D-12, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428225 1 O py 7 0.365057 1 O py - 13 0.324368 1 O py + 13 0.324368 1 O py 16 0.054602 1 O py + 55 0.031271 2 H py 78 0.031271 3 H py Vector 6 Occ=0.000000D+00 E=-3.237033D-02 - MO Center= 8.1D-10, 5.4D-15, -7.7D-01, r^2= 7.3D+00 + MO Center= -7.0D-10, 2.2D-11, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.481211 1 O s 50 -0.462923 2 H s 73 -0.462923 3 H s 4 0.366160 1 O s 49 -0.353826 2 H s 72 -0.353826 3 H s 14 -0.191714 1 O pz 2 0.150948 1 O s + 48 -0.144592 2 H s 71 -0.144592 3 H s Vector 7 Occ=0.000000D+00 E= 1.510148D-02 - MO Center= -3.3D-09, 1.5D-15, -7.7D-01, r^2= 1.5D+01 + MO Center= -2.6D-09, 7.9D-12, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.632882 2 H s 73 -2.632882 3 H s 49 0.804699 2 H s 72 -0.804699 3 H s 15 -0.645610 1 O px 12 -0.341913 1 O px 48 0.158909 2 H s 71 -0.158909 3 H s + 9 -0.127954 1 O px 59 0.102885 2 H pz Vector 8 Occ=0.000000D+00 E= 6.597078D-02 - MO Center= 9.8D-09, -5.2D-14, -6.6D-02, r^2= 1.4D+01 + MO Center= 5.4D-10, -1.7D-11, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.391161 1 O s 49 -2.124947 2 H s @@ -2537,14 +5420,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.685980 3 H px 59 -0.542549 2 H pz Vector 9 Occ=0.000000D+00 E= 9.419700D-02 - MO Center= 3.2D-11, 2.9D-14, 3.5D-01, r^2= 7.1D+00 + MO Center= 8.9D-11, 1.8D-11, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494142 1 O py 58 -0.309468 2 H py - 81 -0.309468 3 H py + 81 -0.309468 3 H py 10 -0.144132 1 O py + 29 -0.135482 1 O d -1 7 -0.133815 1 O py + 13 -0.060910 1 O py 65 0.045053 2 H d -2 + 88 -0.045053 3 H d -2 66 -0.030784 2 H d -1 Vector 10 Occ=0.000000D+00 E= 9.887477D-02 - MO Center= -1.1D-08, 1.1D-14, 1.6D-01, r^2= 8.2D+00 + MO Center= 2.6D-09, 2.3D-12, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.460199 1 O pz 49 0.566946 2 H s @@ -2554,27 +5440,27 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.283661 3 H px 5 0.279495 1 O s Vector 11 Occ=0.000000D+00 E= 1.008174D-01 - MO Center= 2.8D-09, 1.1D-15, -8.2D-01, r^2= 1.1D+01 + MO Center= -1.0D-09, 1.1D-11, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.904889 2 H s 73 -2.904889 3 H s - 49 2.127309 2 H s 72 -2.127308 3 H s + 49 2.127309 2 H s 72 -2.127309 3 H s 15 -1.565622 1 O px 57 -0.924674 2 H px 80 -0.924674 3 H px 59 0.911474 2 H pz 82 -0.911474 3 H pz 12 -0.548486 1 O px Vector 12 Occ=0.000000D+00 E= 1.477617D-01 - MO Center= 4.2D-09, -6.0D-15, 6.4D-01, r^2= 8.7D+00 + MO Center= 3.4D-11, -2.1D-12, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.206202 1 O px 49 -2.833377 2 H s 72 2.833377 3 H s 50 -2.149292 2 H s 73 2.149292 3 H s 12 1.389797 1 O px 48 -0.940441 2 H s 71 0.940441 3 H s - 31 0.579443 1 O d 1 + 31 0.579443 1 O d 1 54 0.141870 2 H px Vector 13 Occ=0.000000D+00 E= 1.680150D-01 - MO Center= 5.0D-09, 5.3D-15, -1.8D-01, r^2= 6.2D+00 + MO Center= 1.5D-10, -2.3D-12, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.438568 1 O s 49 -1.647301 2 H s @@ -2584,57 +5470,57 @@ TDDFT h2o BP86/aug-cc-pVTZ 4 0.442651 1 O s 30 -0.424052 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.910788D-01 - MO Center= 6.6D-10, 5.6D-15, -5.0D-01, r^2= 5.9D+00 + MO Center= 4.9D-10, 3.1D-12, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.582359 2 H py 81 -1.582359 3 H py 28 -0.471841 1 O d -2 55 0.230555 2 H py 78 -0.230555 3 H py 65 -0.185192 2 H d -2 88 -0.185192 3 H d -2 66 0.167066 2 H d -1 - 89 -0.167066 3 H d -1 + 89 -0.167066 3 H d -1 41 0.072128 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138581D-01 - MO Center= -8.1D-10, -8.2D-14, -2.7D-01, r^2= 6.4D+00 + MO Center= -5.8D-10, 7.7D-11, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984210 1 O py 58 -1.722278 2 H py 81 -1.722278 3 H py 13 1.488936 1 O py 29 -0.395482 1 O d -1 55 -0.271923 2 H py 78 -0.271923 3 H py 65 0.247015 2 H d -2 - 88 -0.247015 3 H d -2 + 88 -0.247015 3 H d -2 66 -0.132558 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.157187D-01 - MO Center= -6.1D-09, 8.5D-14, 2.3D-01, r^2= 6.8D+00 + MO Center= 2.9D-10, -8.9D-11, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.579706 1 O s 49 -3.853530 2 H s 72 -3.853530 3 H s 17 -2.513447 1 O pz - 14 -2.002371 1 O pz 4 1.474079 1 O s + 14 -2.002370 1 O pz 4 1.474079 1 O s 48 -1.078348 2 H s 71 -1.078348 3 H s 59 0.634257 2 H pz 82 0.634257 3 H pz Vector 17 Occ=0.000000D+00 E= 3.080011D-01 - MO Center= -7.8D-08, -7.5D-16, -3.1D-01, r^2= 8.0D+00 + MO Center= -3.7D-10, -3.7D-12, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 4.030250 2 H px 80 4.030250 3 H px 15 -3.421354 1 O px 49 -3.158399 2 H s - 72 3.158400 3 H s 59 1.763740 2 H pz - 82 -1.763739 3 H pz 12 -1.198840 1 O px - 50 0.836049 2 H s 73 -0.836048 3 H s + 72 3.158399 3 H s 59 1.763740 2 H pz + 82 -1.763740 3 H pz 12 -1.198840 1 O px + 50 0.836048 2 H s 73 -0.836048 3 H s Vector 18 Occ=0.000000D+00 E= 3.127834D-01 - MO Center= 1.1D-07, 2.9D-15, -8.2D-01, r^2= 8.0D+00 + MO Center= -8.9D-10, 1.3D-12, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.719631 1 O s 49 -4.883703 2 H s + 5 8.719631 1 O s 49 -4.883702 2 H s 72 -4.883702 3 H s 4 4.138448 1 O s - 57 2.086515 2 H px 80 -2.086513 3 H px + 57 2.086514 2 H px 80 -2.086514 3 H px 59 -1.791191 2 H pz 82 -1.791191 3 H pz 50 -0.752107 2 H s 73 -0.752107 3 H s Vector 19 Occ=0.000000D+00 E= 3.248087D-01 - MO Center= -2.9D-08, 2.0D-16, -9.0D-01, r^2= 7.4D+00 + MO Center= 1.6D-09, 8.3D-13, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.815974 2 H s 72 -7.815974 3 H s @@ -2644,17 +5530,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 15 -1.957433 1 O px 12 -1.657859 1 O px Vector 20 Occ=0.000000D+00 E= 4.552488D-01 - MO Center= 1.1D-08, -2.3D-15, 2.2D-01, r^2= 6.2D+00 + MO Center= 2.1D-10, 3.3D-12, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.670668 2 H s 72 -9.670669 3 H s + 49 9.670668 2 H s 72 -9.670668 3 H s 12 -3.628129 1 O px 15 -3.030737 1 O px 57 -2.461541 2 H px 80 -2.461541 3 H px 31 -1.960929 1 O d 1 48 1.921420 2 H s 71 -1.921420 3 H s 50 1.499668 2 H s Vector 21 Occ=0.000000D+00 E= 4.950341D-01 - MO Center= -5.9D-09, 4.8D-15, -6.4D-01, r^2= 4.1D+00 + MO Center= -5.4D-10, -5.8D-13, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.945922 1 O s 49 -4.428551 2 H s @@ -2664,7 +5550,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 30 -0.898820 1 O d 0 14 0.868072 1 O pz Vector 22 Occ=0.000000D+00 E= 5.450711D-01 - MO Center= -3.8D-09, 1.5D-15, 2.9D-01, r^2= 4.2D+00 + MO Center= 2.4D-11, 4.3D-12, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.134074 1 O s 49 -1.987825 2 H s @@ -2673,6 +5559,706 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 1.012000 2 H pz 82 1.012000 3 H pz 4 0.987507 1 O s 57 0.610791 2 H px + Vector 23 Occ=0.000000D+00 E= 5.663570D-01 + MO Center= 1.8D-10, 4.4D-13, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.540548 1 O py 13 1.350235 1 O py + 29 -1.348962 1 O d -1 58 -1.344440 2 H py + 81 -1.344440 3 H py 66 -0.381713 2 H d -1 + 89 -0.381713 3 H d -1 55 -0.315348 2 H py + 78 -0.315348 3 H py 65 0.193149 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681902D-01 + MO Center= -2.2D-10, -5.1D-12, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936794 1 O d -2 58 -1.709016 2 H py + 81 1.709016 3 H py 65 0.575685 2 H d -2 + 88 0.575685 3 H d -2 55 -0.491310 2 H py + 78 0.491310 3 H py 66 -0.415357 2 H d -1 + 89 0.415357 3 H d -1 41 -0.216469 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.584323D-01 + MO Center= -5.7D-11, -1.2D-12, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.458082 1 O s 48 2.227682 2 H s + 71 2.227682 3 H s 49 -2.047775 2 H s + 72 -2.047775 3 H s 4 -1.319298 1 O s + 32 -1.244867 1 O d 2 17 -0.672969 1 O pz + 30 0.657339 1 O d 0 57 0.640828 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.874677D-01 + MO Center= -1.5D-10, -2.1D-11, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.964193 1 O py 58 -1.530780 2 H py + 81 -1.530780 3 H py 29 -1.298598 1 O d -1 + 65 0.961357 2 H d -2 88 -0.961357 3 H d -2 + 16 0.833331 1 O py 55 -0.585164 2 H py + 78 -0.585164 3 H py 10 -0.440985 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.024579D-01 + MO Center= 5.3D-10, 1.7D-11, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.816624 1 O s 4 8.765427 1 O s + 14 -6.366594 1 O pz 49 -5.748884 2 H s + 72 -5.748884 3 H s 48 -4.427744 2 H s + 71 -4.427744 3 H s 54 1.468810 2 H px + 77 -1.468810 3 H px 17 -1.300121 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.375589D-01 + MO Center= -1.1D-11, 1.3D-12, -4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257758 1 O py 29 0.757609 1 O d -1 + 66 -0.648647 2 H d -1 89 -0.648647 3 H d -1 + 10 -0.379236 1 O py 65 -0.359898 2 H d -2 + 88 0.359898 3 H d -2 58 -0.298398 2 H py + 81 -0.298398 3 H py 7 -0.151486 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.381108D-01 + MO Center= 3.2D-10, -5.7D-12, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.137734 2 H s 71 -2.137734 3 H s + 49 -2.077671 2 H s 72 2.077671 3 H s + 31 -1.709803 1 O d 1 12 -0.954380 1 O px + 59 -0.733408 2 H pz 82 0.733408 3 H pz + 57 0.447074 2 H px 80 0.447074 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.688601D-01 + MO Center= 5.4D-10, 3.2D-11, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911586 2 H d -1 89 -0.911586 3 H d -1 + 58 0.637335 2 H py 81 -0.637334 3 H py + 65 -0.462596 2 H d -2 88 -0.462596 3 H d -2 + 28 -0.195818 1 O d -2 23 -0.112060 1 O d -2 + 41 0.038582 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.899297D-01 + MO Center= -3.5D-10, -2.9D-11, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.792066 1 O px 15 3.196470 1 O px + 49 -3.078064 2 H s 72 3.078064 3 H s + 59 -2.809512 2 H pz 82 2.809512 3 H pz + 48 -2.128728 2 H s 71 2.128728 3 H s + 57 -1.490912 2 H px 80 -1.490912 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.938874D-01 + MO Center= -2.8D-10, -4.3D-13, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.243248 1 O s 49 -2.631197 2 H s + 72 -2.631197 3 H s 48 2.217216 2 H s + 71 2.217216 3 H s 32 -1.672833 1 O d 2 + 30 -1.100682 1 O d 0 57 1.041266 2 H px + 80 -1.041266 3 H px 14 0.902112 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.580178D-01 + MO Center= -3.5D-10, 9.4D-13, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.700992 1 O s 5 4.874101 1 O s + 49 -4.271757 2 H s 72 -4.271757 3 H s + 59 -1.926456 2 H pz 82 -1.926456 3 H pz + 57 1.863878 2 H px 80 -1.863878 3 H px + 14 1.245611 1 O pz 68 -1.107725 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.648266D-01 + MO Center= 9.6D-10, -5.7D-13, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.874701 2 H s 72 -7.874701 3 H s + 57 -3.862825 2 H px 80 -3.862825 3 H px + 31 2.137077 1 O d 1 48 -1.792230 2 H s + 71 1.792230 3 H s 12 1.326462 1 O px + 69 1.283527 2 H d 2 92 -1.283527 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.855442D-01 + MO Center= -2.2D-10, -3.9D-12, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.799168 2 H d -1 89 0.799168 3 H d -1 + 29 -0.688931 1 O d -1 13 -0.555372 1 O py + 65 -0.498934 2 H d -2 88 0.498934 3 H d -2 + 58 0.463697 2 H py 81 0.463697 3 H py + 10 -0.420314 1 O py 16 -0.397472 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.728070D-01 + MO Center= -1.2D-10, 4.8D-13, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.661595 1 O d 1 48 -1.453656 2 H s + 71 1.453656 3 H s 49 1.406797 2 H s + 72 -1.406797 3 H s 68 -1.035504 2 H d 1 + 91 -1.035504 3 H d 1 67 0.969358 2 H d 0 + 90 -0.969358 3 H d 0 12 -0.480362 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.019454D+00 + MO Center= 8.7D-10, -3.2D-12, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.461304 1 O s 48 -1.165603 2 H s + 71 -1.165603 3 H s 69 1.020554 2 H d 2 + 92 1.020554 3 H d 2 5 0.826741 1 O s + 67 -0.828907 2 H d 0 90 -0.828907 3 H d 0 + 57 -0.633887 2 H px 80 0.633887 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.032002D+00 + MO Center= -1.2D-10, -1.6D-11, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.332976 2 H d -2 88 -1.332976 3 H d -2 + 28 1.243545 1 O d -2 66 -0.675544 2 H d -1 + 89 0.675544 3 H d -1 58 0.423500 2 H py + 81 -0.423500 3 H py 55 -0.094641 2 H py + 78 0.094641 3 H py 23 -0.066968 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083803D+00 + MO Center= -1.3D-09, 6.7D-12, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.685872 1 O px 49 -10.662404 2 H s + 72 10.662404 3 H s 48 -8.576374 2 H s + 71 8.576374 3 H s 31 4.915768 1 O d 1 + 57 2.608583 2 H px 80 2.608583 3 H px + 15 2.241861 1 O px 54 1.670649 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288363D+00 + MO Center= 1.4D-09, -5.5D-12, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.742531 1 O d -2 55 -2.171045 2 H py + 78 2.171045 3 H py 58 -1.306315 2 H py + 81 1.306315 3 H py 66 -1.037453 2 H d -1 + 89 1.037453 3 H d -1 65 0.859289 2 H d -2 + 88 0.859289 3 H d -2 41 -0.319247 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319728D+00 + MO Center= -1.5D-10, -6.2D-12, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.084709 1 O pz 30 -2.706819 1 O d 0 + 4 2.380202 1 O s 56 -2.125143 2 H pz + 79 -2.125143 3 H pz 32 2.033838 1 O d 2 + 5 1.880328 1 O s 49 -1.480285 2 H s + 72 -1.480285 3 H s 59 -1.225618 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.343507D+00 + MO Center= -1.5D-09, 6.7D-12, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.165573 1 O py 55 -2.207740 2 H py + 78 -2.207740 3 H py 29 -2.089992 1 O d -1 + 58 -1.388589 2 H py 81 -1.388589 3 H py + 65 1.123004 2 H d -2 88 -1.123004 3 H d -2 + 16 0.859407 1 O py 66 -0.802718 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.530437D+00 + MO Center= -3.6D-11, -2.5D-12, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.303116 1 O s 5 9.546453 1 O s + 49 -6.901845 2 H s 72 -6.901845 3 H s + 14 -6.215921 1 O pz 48 -5.804821 2 H s + 71 -5.804821 3 H s 54 2.814609 2 H px + 77 -2.814609 3 H px 17 -1.522799 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.576311D+00 + MO Center= 3.4D-10, -7.6D-14, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.491533 1 O px 48 -3.967049 2 H s + 71 3.967049 3 H s 49 -2.843136 2 H s + 72 2.843136 3 H s 56 -2.544065 2 H pz + 79 2.544065 3 H pz 15 2.087477 1 O px + 59 -2.077418 2 H pz 82 2.077418 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.679397D+00 + MO Center= 2.4D-09, -8.8D-13, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.219825 2 H s 72 -4.219825 3 H s + 12 4.074725 1 O px 48 -2.544391 2 H s + 71 2.544391 3 H s 31 2.031307 1 O d 1 + 57 -1.951176 2 H px 80 -1.951176 3 H px + 54 -1.694167 2 H px 77 -1.694167 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.797197D+00 + MO Center= -1.8D-09, -8.0D-13, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.349308 2 H s 72 -1.349308 3 H s + 5 1.313798 1 O s 14 1.120712 1 O pz + 2 0.913481 1 O s 48 0.807563 2 H s + 71 0.807564 3 H s 4 0.796723 1 O s + 68 -0.709341 2 H d 1 91 0.709341 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.928085D+00 + MO Center= -3.2D-10, 1.9D-12, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990394 1 O d -1 40 0.727197 1 O f -3 + 29 -0.626245 1 O d -1 16 0.361300 1 O py + 65 -0.281474 2 H d -2 88 0.281474 3 H d -2 + 13 -0.205273 1 O py 58 -0.204405 2 H py + 81 -0.204405 3 H py 66 0.082694 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982223D+00 + MO Center= 1.5D-10, 6.1D-13, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.893185 1 O f -2 23 0.874747 1 O d -2 + 28 -0.850646 1 O d -2 65 0.258801 2 H d -2 + 88 0.258801 3 H d -2 66 -0.214280 2 H d -1 + 89 0.214280 3 H d -1 58 0.151488 2 H py + 81 -0.151488 3 H py 55 0.132549 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007470D+00 + MO Center= -7.8D-11, -4.1D-13, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.904599 1 O s 48 -6.299669 2 H s + 71 -6.299669 3 H s 14 -4.452274 1 O pz + 5 1.740361 1 O s 54 1.250191 2 H px + 77 -1.250191 3 H px 32 1.160264 1 O d 2 + 56 -1.145668 2 H pz 79 -1.145668 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060991D+00 + MO Center= -3.3D-10, 2.2D-12, 2.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.599909 1 O s 5 4.757499 1 O s + 49 -3.898572 2 H s 72 -3.898572 3 H s + 14 -3.294359 1 O pz 48 -2.987140 2 H s + 71 -2.987140 3 H s 54 2.288163 2 H px + 77 -2.288163 3 H px 57 1.273793 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.105685D+00 + MO Center= -8.6D-11, -4.6D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.292073 1 O f -1 29 -1.097924 1 O d -1 + 13 0.831705 1 O py 55 -0.509153 2 H py + 78 -0.509153 3 H py 65 0.382334 2 H d -2 + 88 -0.382334 3 H d -2 66 0.378223 2 H d -1 + 89 0.378223 3 H d -1 40 -0.202053 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116038D+00 + MO Center= 9.3D-10, 3.1D-13, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.089413 2 H s 72 -4.089413 3 H s + 31 1.979508 1 O d 1 54 -1.771305 2 H px + 77 -1.771305 3 H px 57 -1.675410 2 H px + 80 -1.675410 3 H px 9 -1.221887 1 O px + 56 1.179957 2 H pz 79 -1.179957 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.158616D+00 + MO Center= -1.2D-09, -9.0D-13, 8.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.064116 1 O s 48 -8.220129 2 H s + 71 -8.220129 3 H s 14 -5.769836 1 O pz + 32 2.092311 1 O d 2 5 1.851735 1 O s + 54 1.645753 2 H px 77 -1.645753 3 H px + 56 -1.190286 2 H pz 79 -1.190286 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.367652D+00 + MO Center= -2.7D-10, -9.7D-13, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.605101 1 O px 48 -11.535044 2 H s + 71 11.535044 3 H s 49 -8.248260 2 H s + 72 8.248260 3 H s 31 4.062212 1 O d 1 + 56 -2.457653 2 H pz 79 2.457653 3 H pz + 54 2.215605 2 H px 77 2.215605 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.374406D+00 + MO Center= -5.7D-11, -1.5D-12, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.757540 1 O py 55 -2.412608 2 H py + 78 -2.412608 3 H py 40 1.487709 1 O f -3 + 29 -1.323330 1 O d -1 24 -1.067422 1 O d -1 + 58 -0.930507 2 H py 81 -0.930507 3 H py + 65 0.757385 2 H d -2 88 -0.757385 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.413302D+00 + MO Center= 2.0D-10, 8.2D-14, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.771938 1 O s 14 2.783425 1 O pz + 56 -2.368545 2 H pz 79 -2.368545 3 H pz + 30 -1.694049 1 O d 0 48 -1.193504 2 H s + 71 -1.193504 3 H s 25 -1.154328 1 O d 0 + 27 1.035740 1 O d 2 59 -0.964296 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.505171D+00 + MO Center= -2.4D-10, -5.0D-13, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.421499 2 H s 71 -4.421499 3 H s + 54 -2.689104 2 H px 77 -2.689104 3 H px + 31 -2.164066 1 O d 1 44 1.895704 1 O f 1 + 49 1.301586 2 H s 72 -1.301586 3 H s + 67 -1.118946 2 H d 0 90 1.118946 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549491D+00 + MO Center= 4.6D-11, 8.3D-13, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.668726 2 H py 78 -2.668726 3 H py + 28 -1.969154 1 O d -2 41 1.698670 1 O f -2 + 23 -1.344261 1 O d -2 65 -0.921450 2 H d -2 + 88 -0.921450 3 H d -2 58 0.900053 2 H py + 81 -0.900053 3 H py 66 0.721538 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.228949D+00 + MO Center= 1.9D-09, 5.7D-13, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.922995 2 H s 71 -1.922995 3 H s + 12 -1.575942 1 O px 49 -1.075848 2 H s + 72 1.075848 3 H s 47 -0.952664 2 H s + 70 0.952664 3 H s 56 0.782125 2 H pz + 79 -0.782125 3 H pz 44 -0.706800 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.319968D+00 + MO Center= -1.8D-09, 2.6D-16, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.893450 1 O s 49 -1.163360 2 H s + 72 -1.163360 3 H s 47 -1.005993 2 H s + 70 -1.005993 3 H s 45 -0.855392 1 O f 2 + 32 0.736459 1 O d 2 30 -0.718247 1 O d 0 + 43 0.581376 1 O f 0 56 -0.543696 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.541401D+00 + MO Center= -2.8D-10, 3.0D-13, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006789 1 O py 7 0.999588 1 O py + 61 -0.339089 2 H d -1 84 -0.339089 3 H d -1 + 60 0.321101 2 H d -2 83 -0.321101 3 H d -2 + 65 -0.282633 2 H d -2 88 0.282633 3 H d -2 + 16 -0.246759 1 O py 66 0.241211 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.641253D+00 + MO Center= 5.0D-10, -8.8D-14, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.626492 2 H d -1 84 -0.626492 3 H d -1 + 60 0.448281 2 H d -2 83 0.448281 3 H d -2 + 65 -0.415693 2 H d -2 88 -0.415693 3 H d -2 + 52 -0.298314 2 H py 75 0.298314 3 H py + 66 -0.270505 2 H d -1 89 0.270505 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.791951D+00 + MO Center= 1.9D-09, 3.0D-12, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.269896 1 O s 14 -1.831102 1 O pz + 48 -1.159205 2 H s 71 -1.159205 3 H s + 54 1.101831 2 H px 77 -1.101831 3 H px + 5 1.005707 1 O s 30 0.862793 1 O d 0 + 49 -0.750951 2 H s 72 -0.750951 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.865079D+00 + MO Center= -1.5D-09, 1.1D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.734166 1 O px 48 -1.902845 2 H s + 71 1.902845 3 H s 31 1.439955 1 O d 1 + 54 -1.144406 2 H px 77 -1.144406 3 H px + 57 -0.943522 2 H px 80 -0.943522 3 H px + 49 0.896840 2 H s 72 -0.896840 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.910359D+00 + MO Center= 3.2D-10, -8.0D-12, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.667570 1 O py 55 -1.094842 2 H py + 78 -1.094842 3 H py 29 -0.693968 1 O d -1 + 52 0.624841 2 H py 75 0.624841 3 H py + 60 0.554208 2 H d -2 83 -0.554208 3 H d -2 + 42 0.537510 1 O f -1 61 0.458057 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990299D+00 + MO Center= -9.4D-10, 9.2D-13, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.647635 2 H py 78 -1.647635 3 H py + 28 -1.222933 1 O d -2 52 -0.881627 2 H py + 75 0.881627 3 H py 66 0.497822 2 H d -1 + 89 -0.497822 3 H d -1 60 -0.475137 2 H d -2 + 83 -0.475137 3 H d -2 23 -0.296549 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001653D+00 + MO Center= 3.6D-10, 9.9D-11, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.125721 1 O py 55 -1.520881 2 H py + 78 -1.520881 3 H py 29 -0.844919 1 O d -1 + 52 0.743098 2 H py 75 0.743098 3 H py + 61 -0.599778 2 H d -1 84 -0.599778 3 H d -1 + 10 0.475502 1 O py 65 0.451293 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009790D+00 + MO Center= -9.3D-10, -9.7D-11, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.869565 1 O s 56 -2.341792 2 H pz + 79 -2.341792 3 H pz 14 1.587939 1 O pz + 30 -1.500023 1 O d 0 48 -1.311042 2 H s + 71 -1.311042 3 H s 5 1.260404 1 O s + 49 -1.159415 2 H s 72 -1.159415 3 H s + + Vector 69 Occ=0.000000D+00 E= 4.063636D+00 + MO Center= 1.2D-09, 4.1D-13, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.022298 1 O px 48 -3.342041 2 H s + 71 3.342041 3 H s 49 -2.587333 2 H s + 72 2.587333 3 H s 56 -2.013556 2 H pz + 79 2.013556 3 H pz 9 1.356311 1 O px + 59 -0.954403 2 H pz 82 0.954403 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.202598D+00 + MO Center= 4.3D-10, -2.5D-14, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.493023 1 O s 5 4.567791 1 O s + 48 -3.980459 2 H s 71 -3.980459 3 H s + 49 -3.741268 2 H s 72 -3.741268 3 H s + 14 -3.053706 1 O pz 54 2.548098 2 H px + 77 -2.548098 3 H px 11 -1.975367 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.339369D+00 + MO Center= -4.3D-11, -1.9D-12, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.807047 1 O px 48 -3.009850 2 H s + 71 3.009850 3 H s 31 1.611712 1 O d 1 + 56 -0.832706 2 H pz 79 0.832706 3 H pz + 54 -0.826789 2 H px 77 -0.826789 3 H px + 51 0.747824 2 H px 74 0.747824 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.694905D+00 + MO Center= 1.2D-09, 3.7D-12, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.735472 1 O d -2 55 -1.645456 2 H py + 78 1.645456 3 H py 41 -1.325567 1 O f -2 + 28 0.855443 1 O d -2 60 0.853400 2 H d -2 + 83 0.853400 3 H d -2 61 -0.768191 2 H d -1 + 84 0.768191 3 H d -1 52 -0.397085 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.731709D+00 + MO Center= 2.8D-09, -1.7D-13, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.367714 2 H s 71 -5.367714 3 H s + 54 -3.771192 2 H px 77 -3.771192 3 H px + 49 3.579028 2 H s 72 -3.579028 3 H s + 9 -2.661203 1 O px 12 -2.255178 1 O px + 26 -1.524974 1 O d 1 57 -1.190707 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.787938D+00 + MO Center= -4.0D-10, 7.1D-13, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.163478 1 O px 49 -3.062331 2 H s + 72 3.062331 3 H s 56 -2.823478 2 H pz + 79 2.823478 3 H pz 48 -2.661065 2 H s + 71 2.661065 3 H s 9 2.270994 1 O px + 44 1.740745 1 O f 1 62 -0.922146 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.799819D+00 + MO Center= -2.4D-09, 7.4D-13, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.422381 1 O s 48 -3.434730 2 H s + 71 -3.434730 3 H s 5 2.059609 1 O s + 54 1.935278 2 H px 77 -1.935278 3 H px + 49 -1.727369 2 H s 72 -1.727369 3 H s + 14 -1.666960 1 O pz 11 -1.451031 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.997132D+00 + MO Center= -1.2D-09, 6.0D-14, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.800109 1 O py 13 1.786040 1 O py + 55 -1.571107 2 H py 78 -1.571107 3 H py + 24 -1.168050 1 O d -1 40 0.891883 1 O f -3 + 60 0.870576 2 H d -2 83 -0.870576 3 H d -2 + 7 -0.732755 1 O py 29 -0.690765 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.170469D+00 + MO Center= -2.4D-10, 1.9D-14, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.749079 1 O s 48 -6.307605 2 H s + 71 -6.307605 3 H s 14 -3.549278 1 O pz + 27 1.980434 1 O d 2 5 1.956329 1 O s + 56 -1.829567 2 H pz 79 -1.829567 3 H pz + 11 -1.546434 1 O pz 32 1.456241 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.608353D+00 + MO Center= -3.2D-10, 3.5D-12, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.956132 1 O s 48 -5.893430 2 H s + 71 -5.893430 3 H s 14 -4.648500 1 O pz + 11 -3.004021 1 O pz 54 2.000762 2 H px + 77 -2.000762 3 H px 5 1.974270 1 O s + 25 1.234776 1 O d 0 49 -1.197981 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.950848D+00 + MO Center= 3.7D-12, -1.3D-12, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.378616 2 H s 71 8.378616 3 H s + 12 7.930180 1 O px 49 -4.140132 2 H s + 72 4.140132 3 H s 9 3.414012 1 O px + 31 2.621262 1 O d 1 26 2.204891 1 O d 1 + 54 2.007263 2 H px 77 2.007263 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129189D+00 + MO Center= -1.3D-10, -3.7D-13, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154566 1 O f -1 42 -0.717118 1 O f -1 + 33 -0.434908 1 O f -3 13 -0.363892 1 O py + 29 0.363694 1 O d -1 55 0.258732 2 H py + 78 0.258732 3 H py 40 0.212975 1 O f -3 + 65 -0.189234 2 H d -2 88 0.189234 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.299929D+00 + MO Center= -8.0D-11, -2.6D-12, -1.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.295804 1 O s 36 0.932452 1 O f 0 + 14 -0.882489 1 O pz 48 -0.786236 2 H s + 71 -0.786236 3 H s 38 0.720166 1 O f 2 + 54 0.411454 2 H px 77 -0.411454 3 H px + 5 0.402354 1 O s 11 0.378512 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529845D+00 + MO Center= 5.5D-11, -3.5D-13, 1.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993936 1 O d -1 33 -0.952308 1 O f -3 + 19 -0.709726 1 O d -1 10 -0.673296 1 O py + 35 -0.439270 1 O f -1 29 -0.426360 1 O d -1 + 60 -0.392690 2 H d -2 83 0.392690 3 H d -2 + 52 0.347524 2 H py 75 0.347524 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.597027D+00 + MO Center= 7.5D-10, 2.6D-12, 6.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.553727 1 O py 19 1.001792 1 O d -1 + 55 -0.780342 2 H py 78 -0.780342 3 H py + 33 -0.745984 1 O f -3 24 -0.727213 1 O d -1 + 40 0.508499 1 O f -3 65 0.292370 2 H d -2 + 66 -0.292847 2 H d -1 88 -0.292370 3 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.673388D+00 + MO Center= 1.6D-10, -1.2D-12, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.321758 1 O d 0 20 -1.101143 1 O d 0 + 14 -1.058468 1 O pz 4 0.747021 1 O s + 56 0.544511 2 H pz 79 0.544511 3 H pz + 22 -0.474764 1 O d 2 11 -0.456685 1 O pz + 32 -0.458207 1 O d 2 54 0.415839 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.687476D+00 + MO Center= -2.8D-10, -3.9D-11, 3.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.989634 2 H s 71 -1.989634 3 H s + 9 -1.653995 1 O px 26 -1.080548 1 O d 1 + 39 1.021730 1 O f 3 54 -0.850454 2 H px + 77 -0.850454 3 H px 12 -0.814816 1 O px + 37 -0.715762 1 O f 1 31 -0.707063 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.691162D+00 + MO Center= -7.7D-10, 4.0D-11, 1.4D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.130392 1 O d -2 23 -1.044323 1 O d -2 + 55 0.964484 2 H py 78 -0.964484 3 H py + 41 0.637624 1 O f -2 34 -0.589425 1 O f -2 + 28 -0.429506 1 O d -2 65 -0.413639 2 H d -2 + 88 -0.413639 3 H d -2 58 0.281411 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.713473D+00 + MO Center= -4.5D-10, 7.1D-14, 1.0D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.218925 1 O d -2 34 -1.196837 1 O f -2 + 18 -0.570586 1 O d -2 52 -0.435170 2 H py + 75 0.435170 3 H py 60 0.427663 2 H d -2 + 83 0.427663 3 H d -2 61 -0.378316 2 H d -1 + 84 0.378316 3 H d -1 28 -0.360535 1 O d -2 + + Vector 88 Occ=0.000000D+00 E= 6.884897D+00 + MO Center= -4.7D-10, 3.7D-13, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.403221 1 O pz 38 0.897085 1 O f 2 + 2 0.891066 1 O s 4 -0.839325 1 O s + 48 0.786645 2 H s 71 0.786645 3 H s + 36 -0.713554 1 O f 0 1 0.667042 1 O s + 56 -0.653783 2 H pz 79 -0.653783 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.248992D+00 + MO Center= 9.1D-10, 8.8D-14, 5.2D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.918507 1 O s 27 1.913567 1 O d 2 + 25 -1.424186 1 O d 0 48 -1.315008 2 H s + 71 -1.315008 3 H s 22 -0.989260 1 O d 2 + 56 -0.927160 2 H pz 79 -0.927160 3 H pz + 47 -0.804159 2 H s 70 -0.804159 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.269961D+00 + MO Center= -1.2D-09, -8.3D-13, 1.6D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.119460 2 H s 71 3.119460 3 H s + 12 2.972716 1 O px 26 2.482700 1 O d 1 + 9 1.885198 1 O px 49 -1.316889 2 H s + 72 1.316889 3 H s 37 -1.074299 1 O f 1 + 47 -1.066717 2 H s 70 1.066717 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.098358D+00 + MO Center= 8.6D-11, -1.2D-12, -8.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.045833 2 H s 71 -5.045833 3 H s + 9 -3.931388 1 O px 12 -3.072266 1 O px + 54 -1.992768 2 H px 77 -1.992768 3 H px + 56 1.890874 2 H pz 79 -1.890874 3 H pz + 49 1.787870 2 H s 72 -1.787870 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.444496D+01 + MO Center= -3.1D-10, 2.9D-13, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.475359 1 O s 1 4.650328 1 O s + 4 3.787649 1 O s 11 -2.915834 1 O pz + 48 -2.768168 2 H s 71 -2.768168 3 H s + 3 -2.691343 1 O s 54 2.022259 2 H px + 77 -2.022259 3 H px 56 -1.787550 2 H pz + center of mass -------------- @@ -2680,9 +6266,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.277381946107 0.000000000000 0.000000000829 - 0.000000000000 6.502988860099 0.000000000000 - 0.000000000829 0.000000000000 4.225606913993 + 2.277381946101 0.000000000000 0.000000000833 + 0.000000000000 6.502988860191 0.000000000000 + 0.000000000833 0.000000000000 4.225606914091 Multipole analysis of the density --------------------------------- @@ -2692,29 +6278,29 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.711192 -0.359304 -0.359304 0.007416 2 2 0 0 -3.365482 -3.779140 -3.779140 4.192798 - 2 1 1 0 -0.000000 -0.000000 -0.000000 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 -5.847502 -2.923751 -2.923751 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.850140 -3.442858 -3.442858 2.035576 - HESSIAN: the one electron contributions are done in 0.2s + HESSIAN: the one electron contributions are done in 0.1s - HESSIAN: 2-el 1st deriv. term done in 0.2s + HESSIAN: 2-el 1st deriv. term done in 2.4s - HESSIAN: 2-el 2nd deriv. term done in 0.9s + HESSIAN: 2-el 2nd deriv. term done in 10.3s stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_3.hess stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_3.fd_ddipole - HESSIAN: the two electron contributions are done in 1.8s + HESSIAN: the two electron contributions are done in 17.1s NWChem CPHF Module ------------------ @@ -2730,9 +6316,9 @@ TDDFT h2o BP86/aug-cc-pVTZ max iterations = 50 max subspace = 90 - Grid integrated density: 10.000000479659 + Grid integrated density: 10.000000479652 Requested integration accuracy: 0.10E-13 - SCF residual: 1.247605237699874E-006 + SCF residual: 1.247605069486887E-006 Iterative solution of linear equations @@ -2741,15 +6327,15 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 39.2 + Start time 44.1 iter nsub residual time ---- ------ -------- --------- - 1 9 1.46D-01 39.6 - 2 18 7.72D-02 40.0 - 3 27 1.25D-03 40.3 - 4 36 6.19D-05 40.7 + 1 9 1.46D-01 48.0 + 2 18 7.72D-02 51.8 + 3 27 1.25D-03 55.3 + 4 36 6.19D-05 58.6 HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_3.hess stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_3.fd_ddipole @@ -2760,7 +6346,7 @@ Iterative solution of linear equations X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.4614 [ -2.2160] - d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = 0.2307 [ 1.1080] d_dipole_x/ = 0.0000 [ 0.0000] @@ -2770,25 +6356,25 @@ Iterative solution of linear equations d_dipole_x/ = -0.0659 [ -0.3165] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = -0.6306 [ -3.0288] d_dipole_y/ = -0.0000 [ -0.0000] - d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.3153 [ 1.5143] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.3153 [ 1.5143] d_dipole_y/ = 0.0000 [ 0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.3178 [ -1.5264] d_dipole_z/ = 0.0842 [ 0.4042] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.1589 [ 0.7632] d_dipole_z/ = -0.0842 [ -0.4042] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.1589 [ 0.7632] @@ -2796,19 +6382,19 @@ Iterative solution of linear equations Performance information ----------------------- - Timer overhead = 0.00D+00 seconds/call + Timer overhead = 7.23D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -hess: tot 1 1 1 4.0 4.6 4.8 5.6 5.6 5.6 5.6 0.0 0.0 0.0 -hess: int 1 1 1 1.90E-2 0.11 0.15 0.19 0.19 0.19 0.19 0.0 0.0 0.0 -hess: nuc 1 1 1 0.0 3.13E-5 1.00E-3 1.91E-6 2.95E-3 5.91E-3 5.91E-3 0.0 0.0 0.0 -hess: int 1 1 1 1.4 1.7 1.7 1.7 1.7 1.7 1.7 0.0 0.0 0.0 -hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 2.8 0.0 0.0 0.0 +hess: tot 1 1 1 23. 23. 24. 39. 39. 39. 39. 0.0 0.0 0.0 +hess: int 1 1 1 3.57E-2 3.79E-2 3.93E-2 7.95E-2 7.95E-2 7.95E-2 7.95E-2 0.0 0.0 0.0 +hess: nuc 1 1 1 1.00E-6 3.33E-6 7.00E-6 9.54E-7 3.34E-6 6.91E-6 6.91E-6 0.0 0.0 0.0 +hess: int 1 1 1 10. 11. 11. 17. 17. 17. 17. 0.0 0.0 0.0 +hess: cph 1 1 1 11. 11. 11. 19. 19. 19. 19. 0.0 0.0 0.0 The average no. of pstat calls per process was 5.00D+00 - with a timing overhead of 0.00D+00s + with a timing overhead of 3.61D-06s HESSIAN: the Hessian is done @@ -2826,7 +6412,7 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 -1.9788536D-10 0.0000000D+00 2.2632811D-01 1.5994910D+01 + O 1 -1.9881490D-10 0.0000000D+00 2.2632811D-01 1.5994910D+01 H 2 1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00 H 3 -1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -2842,14 +6428,14 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- 1 3.94309D+01 - 2 3.23833D-12 -2.00812D-03 - 3 3.71433D-08 -2.38148D-11 2.64661D+01 - 4 -7.85203D+01 -5.23399D-09 4.65806D+01 3.42529D+02 - 5 -5.39628D-11 -7.71668D-04 -2.50784D-09 -6.34113D-09 -1.01002D-02 - 6 6.11680D+01 2.32753D-09 -5.26954D+01 -2.14632D+02 -2.59621D-09 1.99873D+02 - 7 -7.85203D+01 -3.24513D-09 -4.65806D+01 -2.97200D+01 4.38581D-09 -2.90562D+01 3.42529D+02 - 8 -1.13502D-10 -7.71629D-04 -2.50776D-09 -6.22474D-09 1.79108D-03 5.15780D-09 6.67845D-09 -1.01004D-02 - 9 -6.11680D+01 -2.00480D-09 -5.26954D+01 2.90576D+01 1.97105D-09 1.00487D+01 2.14632D+02 6.01404D-09 1.99873D+02 + 2 1.81784D-08 -2.01063D-03 + 3 2.95052D-08 -8.95093D-09 2.64661D+01 + 4 -7.85203D+01 3.96833D-09 4.65806D+01 3.42529D+02 + 5 8.08840D-10 -7.66816D-04 -1.05871D-10 6.07994D-09 -1.01413D-02 + 6 6.11680D+01 -4.13286D-09 -5.26954D+01 -2.14632D+02 7.42587D-09 1.99873D+02 + 7 -7.85203D+01 3.93362D-09 -4.65806D+01 -2.97200D+01 -7.21834D-09 -2.90562D+01 3.42529D+02 + 8 -7.99449D-10 -7.66779D-04 1.56294D-10 6.57396D-09 1.81283D-03 -3.91518D-09 2.15523D-08 -1.01414D-02 + 9 -6.11680D+01 2.59758D-09 -5.26954D+01 2.90576D+01 -6.95986D-09 1.00487D+01 2.14632D+02 -1.19371D-08 1.99873D+02 @@ -2860,30 +6446,30 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 1 2 3 4 5 6 - Frequency -17.73 -16.75 -14.98 -6.94 15.66 16.80 + Frequency -17.77 -16.77 -15.00 -6.95 15.66 16.80 - 1 0.00000 -0.00253 -0.00000 0.00000 0.00838 -0.24062 - 2 -0.00000 0.00000 -0.04149 0.24657 -0.00000 0.00000 - 3 -0.00000 -0.00161 -0.00000 -0.00000 -0.23548 -0.00818 - 4 -0.00000 0.43125 0.00000 -0.00000 0.00240 -0.15439 - 5 -0.70434 -0.00000 -0.69460 -0.11689 0.00000 -0.00000 - 6 -0.00000 0.55523 0.00000 -0.00000 -0.24317 0.10251 - 7 -0.00000 0.43125 0.00000 -0.00000 0.00244 -0.15439 - 8 0.70437 0.00000 -0.69457 -0.11689 -0.00000 -0.00000 - 9 0.00000 -0.55844 -0.00000 0.00000 -0.22787 -0.11888 + 1 0.00000 -0.00257 0.00000 0.00000 0.00839 -0.24062 + 2 0.00000 -0.00000 -0.04115 -0.24663 0.00000 -0.00000 + 3 -0.00000 -0.00161 -0.00000 -0.00000 -0.23548 -0.00819 + 4 0.00000 0.43122 -0.00000 0.00000 0.00241 -0.15447 + 5 0.70434 -0.00001 -0.69476 0.11593 -0.00000 0.00000 + 6 0.00000 0.55525 -0.00000 -0.00000 -0.24316 0.10239 + 7 0.00000 0.43122 -0.00000 0.00000 0.00246 -0.15447 + 8 -0.70437 -0.00000 -0.69474 0.11593 0.00000 -0.00000 + 9 -0.00000 -0.55846 0.00000 -0.00000 -0.22787 -0.11878 7 8 9 Frequency 1592.76 3680.47 3784.68 1 0.00000 0.00000 -0.06743 - 2 -0.00000 -0.00000 -0.00000 + 2 0.00000 -0.00000 0.00000 3 -0.06813 0.04855 0.00000 4 0.40885 0.57355 0.53507 - 5 -0.00000 -0.00000 0.00000 + 5 0.00000 0.00000 -0.00000 6 0.54049 -0.38529 -0.41682 7 -0.40885 -0.57355 0.53507 - 8 0.00000 -0.00000 0.00000 + 8 -0.00000 -0.00000 0.00000 9 0.54049 -0.38529 0.41682 @@ -2892,15 +6478,15 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -17.726 || -0.000 0.000 -0.000 - 2 -16.753 || -1.314 -0.000 0.000 - 3 -14.981 || -0.000 1.978 0.000 - 4 -6.943 || -0.000 -1.101 -0.000 - 5 15.657 || 0.018 -0.000 0.000 - 6 16.798 || -0.261 0.000 0.000 + 1 -17.773 || -0.000 0.000 0.000 + 2 -16.770 || -1.314 0.000 0.000 + 3 -14.995 || -0.000 -1.980 0.000 + 4 -6.953 || 0.000 1.098 -0.000 + 5 15.657 || 0.018 0.000 0.000 + 6 16.797 || -0.261 -0.000 0.000 7 1592.760 || -0.000 -0.000 1.259 - 8 3680.468 || 0.000 0.000 0.199 - 9 3784.683 || 1.071 -0.000 0.000 + 8 3680.469 || 0.000 0.000 0.199 + 9 3784.683 || 1.071 0.000 0.000 ---------------------------------------------------------------------------- @@ -2911,14 +6497,14 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -17.726 || 0.000000 0.000 0.000 0.000 - 2 -16.753 || 0.074809 1.726 72.927 16.027 - 3 -14.981 || 0.169585 3.912 165.320 36.331 - 4 -6.943 || 0.052526 1.212 51.205 11.253 + 1 -17.773 || 0.000000 0.000 0.000 0.000 + 2 -16.770 || 0.074815 1.726 72.933 16.028 + 3 -14.995 || 0.169845 3.918 165.574 36.387 + 4 -6.953 || 0.052266 1.206 50.951 11.197 5 15.657 || 0.000014 0.000 0.014 0.003 - 6 16.798 || 0.002956 0.068 2.882 0.633 + 6 16.797 || 0.002950 0.068 2.876 0.632 7 1592.760 || 0.068758 1.586 67.029 14.730 - 8 3680.468 || 0.001709 0.039 1.666 0.366 + 8 3680.469 || 0.001709 0.039 1.666 0.366 9 3784.683 || 0.049745 1.148 48.494 10.657 ---------------------------------------------------------------------------- @@ -2929,7 +6515,7 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:5.5852D-33 + Projected Nuclear Hessian trans-rot subspace norm:9.0519D-33 (should be close to zero!) -------------------------------------------------------- @@ -2940,14 +6526,14 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- 1 3.94231D+01 - 2 -3.03019D-25 0.00000D+00 - 3 7.75744D-06 1.07319D-25 2.64597D+01 - 4 -7.85271D+01 2.41434D-24 4.65811D+01 3.42543D+02 - 5 -2.76643D-25 0.00000D+00 4.02390D-25 6.01141D-25 0.00000D+00 - 6 6.11738D+01 -8.04780D-25 -5.27052D+01 -2.14637D+02 -4.00761D-25 1.99908D+02 - 7 -7.85270D+01 4.02390D-25 -4.65812D+01 -2.97061D+01 0.00000D+00 -2.90671D+01 3.42543D+02 - 8 -3.26942D-25 -1.05484D-19 -5.02987D-26 5.00951D-25 -2.10114D-19 -3.00571D-25 1.10209D-24 0.00000D+00 - 9 -6.11738D+01 4.02390D-25 -5.27052D+01 2.90672D+01 4.00761D-25 1.00588D+01 2.14637D+02 8.01522D-25 1.99909D+02 + 2 -1.61610D-24 0.00000D+00 + 3 7.75198D-06 0.00000D+00 2.64597D+01 + 4 -7.85271D+01 -8.04780D-25 4.65811D+01 3.42543D+02 + 5 -7.84660D-24 1.05484D-19 5.00787D-24 1.48282D-23 0.00000D+00 + 6 6.11738D+01 -1.60956D-24 -5.27052D+01 -2.14638D+02 -2.08396D-23 1.99908D+02 + 7 -7.85270D+01 -8.04780D-25 -4.65812D+01 -2.97061D+01 1.60304D-23 -2.90670D+01 3.42543D+02 + 8 -8.65138D-24 -1.05484D-19 5.83465D-24 1.60304D-23 2.10114D-19 -2.52479D-23 1.76335D-23 0.00000D+00 + 9 -6.11738D+01 4.02390D-25 -5.27052D+01 2.90672D+01 2.40456D-24 1.00588D+01 2.14637D+02 3.20609D-24 1.99909D+02 center of mass -------------- @@ -2955,9 +6541,9 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 moments of inertia (a.u.) ------------------ - 2.277381946107 0.000000000000 0.000000000829 - 0.000000000000 6.502988860099 0.000000000000 - 0.000000000829 0.000000000000 4.225606913993 + 2.277381946101 0.000000000000 0.000000000833 + 0.000000000000 6.502988860191 0.000000000000 + 0.000000000833 0.000000000000 4.225606914091 Rotational Constants -------------------- @@ -2992,17 +6578,17 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 1 2 3 4 5 6 - P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.01757 -0.23578 0.00000 0.00000 0.00000 -0.04553 - 2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 - 3 -0.21984 -0.00000 0.00000 0.00000 0.00000 -0.08481 - 4 -0.14164 -0.23446 0.00000 0.00000 0.00000 0.36713 - 5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 6 -0.42421 0.00169 0.00000 0.00000 0.00000 0.44491 - 7 -0.14164 -0.23446 0.00000 0.00000 0.00000 0.36713 - 8 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 - 9 -0.01547 -0.00169 0.00000 0.00000 0.00000 -0.61454 + 1 -0.04553 0.00000 0.00000 0.00000 0.01757 -0.23578 + 2 0.00000 0.25004 0.00000 0.00000 0.00000 0.00000 + 3 -0.08481 0.00000 0.00000 0.00000 -0.21984 -0.00000 + 4 0.36713 0.00000 0.00000 0.00000 -0.14164 -0.23446 + 5 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 + 6 0.44491 0.00000 0.00000 0.00000 -0.42421 0.00169 + 7 0.36713 0.00000 0.00000 0.00000 -0.14164 -0.23446 + 8 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 + 9 -0.61454 0.00000 0.00000 0.00000 -0.01547 -0.00169 7 8 9 @@ -3024,15 +6610,15 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || 0.482 -0.000 -0.000 - 2 -0.000 || -0.004 0.000 -0.000 - 3 0.000 || -0.000 -0.757 -0.000 - 4 0.000 || 0.000 1.508 0.000 - 5 0.000 || 0.000 1.508 0.000 - 6 0.000 || -1.250 0.000 -0.000 - 7 1593.056 || -0.000 -0.000 1.259 - 8 3680.514 || 0.000 0.000 0.199 - 9 3784.841 || 1.071 -0.000 -0.000 + 1 -0.000 || -1.250 0.000 -0.000 + 2 0.000 || 0.000 -0.757 -0.000 + 3 0.000 || 0.000 1.508 -0.000 + 4 0.000 || 0.000 1.508 -0.000 + 5 0.000 || 0.482 -0.000 -0.000 + 6 0.000 || -0.004 0.000 -0.000 + 7 1593.057 || -0.000 -0.000 1.259 + 8 3680.515 || 0.000 0.000 0.199 + 9 3784.842 || 1.071 0.000 -0.000 ---------------------------------------------------------------------------- @@ -3043,15 +6629,15 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.000 || 0.010077 0.232 9.824 2.159 - 2 -0.000 || 0.000001 0.000 0.001 0.000 - 3 0.000 || 0.024860 0.574 24.234 5.326 + 1 -0.000 || 0.067702 1.562 66.000 14.504 + 2 0.000 || 0.024860 0.574 24.234 5.326 + 3 0.000 || 0.098626 2.275 96.145 21.129 4 0.000 || 0.098626 2.275 96.145 21.129 - 5 0.000 || 0.098626 2.275 96.145 21.129 - 6 0.000 || 0.067702 1.562 66.000 14.504 - 7 1593.056 || 0.068757 1.586 67.027 14.730 - 8 3680.514 || 0.001710 0.039 1.667 0.366 - 9 3784.841 || 0.049744 1.148 48.493 10.657 + 5 0.000 || 0.010077 0.232 9.824 2.159 + 6 0.000 || 0.000001 0.000 0.001 0.000 + 7 1593.057 || 0.068757 1.586 67.027 14.730 + 8 3680.515 || 0.001710 0.039 1.667 0.366 + 9 3784.842 || 0.049744 1.148 48.493 10.657 ---------------------------------------------------------------------------- @@ -3061,35 +6647,6 @@ hess: cph 1 1 1 1.9 2.3 2.4 2.8 2.8 2.8 task_raman_doit: no rminfo found task_raman_doit: no rminfo found task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found (begin,last,steps)=( 7, 9, 2) ENTER raman default Generating fname_raman3=./h2o_raman_3.raman_0007-0009 @@ -3141,9 +6698,9 @@ Generating fname_raman3=./h2o_raman_3.raman_0007-0009 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3169,7 +6726,7 @@ Generating fname_raman3=./h2o_raman_3.raman_0007-0009 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. @@ -3181,262 +6738,976 @@ Generating fname_raman3=./h2o_raman_3.raman_0007-0009 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 11.0 - Time prior to 1st pass: 11.0 + Time after variat. SCF: 58.7 + Time prior to 1st pass: 58.7 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411706471 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000471598 + Grid integrated density: 10.000000471245 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13067214 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136068 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660857862 -8.55D+01 4.44D-05 2.67D-05 11.2 - Grid integrated density: 10.000000471778 + d= 0,ls=0.0,diis 1 -76.4660851276 -8.55D+01 4.62D-05 2.90D-05 59.4 + Grid integrated density: 10.000000471433 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660887664 -2.98D-06 1.10D-05 2.15D-06 11.3 - Grid integrated density: 10.000000471930 + d= 0,ls=0.0,diis 2 -76.4660883553 -3.23D-06 1.15D-05 2.33D-06 60.1 + Grid integrated density: 10.000000471591 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660885616 2.05D-07 7.03D-06 4.57D-06 11.4 - Grid integrated density: 10.000000471812 + d= 0,ls=0.0,diis 3 -76.4660881333 2.22D-07 7.32D-06 4.95D-06 60.6 + Grid integrated density: 10.000000471469 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660889402 -3.79D-07 8.59D-07 9.01D-08 11.5 - Grid integrated density: 10.000000471825 + d= 0,ls=0.0,diis 4 -76.4660885438 -4.11D-07 8.94D-07 9.76D-08 61.3 + Grid integrated density: 10.000000471482 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660889475 -7.26D-09 5.28D-08 9.87D-11 11.5 + d= 0,ls=0.0,diis 5 -76.4660885517 -7.86D-09 5.49D-08 1.07D-10 61.8 - Total DFT energy = -76.466088947460 - One electron energy = -122.766054925073 - Coulomb energy = 46.547992159420 - Exchange-Corr. energy = -9.312284506315 - Nuclear repulsion energy = 9.064258324508 + Total DFT energy = -76.466088551704 + One electron energy = -122.766191483098 + Coulomb energy = 46.548081459286 + Exchange-Corr. energy = -9.312291202539 + Nuclear repulsion energy = 9.064312674646 - Numeric. integr. density = 10.000000471825 + Numeric. integr. density = 10.000000471482 - Total iterative time = 0.5s + Total iterative time = 3.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878156D+01 - MO Center= 3.9D-11, -1.2D-18, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878155D+01 + MO Center= 4.4D-11, 2.2D-16, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974039 1 O s + 1 0.974040 1 O s 3 0.050586 1 O s - Vector 2 Occ=2.000000D+00 E=-9.310544D-01 - MO Center= 1.1D-09, -3.1D-16, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.310461D-01 + MO Center= 1.1D-09, 3.2D-13, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482679 1 O s 4 0.280803 1 O s + 2 0.482685 1 O s 4 0.280808 1 O s + 3 0.143252 1 O s 47 0.094561 2 H s + 70 0.094561 3 H s 11 -0.081677 1 O pz + 48 0.079090 2 H s 71 0.079090 3 H s + 8 -0.069408 1 O pz 5 0.033953 1 O s - Vector 3 Occ=2.000000D+00 E=-4.846471D-01 - MO Center= -1.6D-09, -1.7D-16, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.846832D-01 + MO Center= -1.7D-09, -3.3D-13, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.324835 1 O px 6 0.300896 1 O px - 48 0.226612 2 H s 71 -0.226612 3 H s + 9 0.324823 1 O px 6 0.300891 1 O px + 48 0.226626 2 H s 71 -0.226626 3 H s + 47 0.147556 2 H s 70 -0.147556 3 H s + 12 0.142839 1 O px 49 0.052500 2 H s + 72 -0.052500 3 H s - Vector 4 Occ=2.000000D+00 E=-3.460614D-01 - MO Center= -1.9D-10, -9.3D-17, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.460279D-01 + MO Center= -3.4D-10, -1.5D-13, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359929 1 O pz 4 0.344632 1 O s - 8 0.320424 1 O pz 14 0.206797 1 O pz - 2 0.199454 1 O s 48 -0.175086 2 H s - 71 -0.175086 3 H s + 11 0.359950 1 O pz 4 0.344606 1 O s + 8 0.320438 1 O pz 14 0.206828 1 O pz + 2 0.199422 1 O s 48 -0.175071 2 H s + 71 -0.175071 3 H s 5 0.102106 1 O s + 47 -0.086416 2 H s 70 -0.086416 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695105D-01 - MO Center= 8.7D-11, 7.3D-16, 7.2D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.695079D-01 + MO Center= 1.0D-10, -8.2D-14, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428202 1 O py 7 0.365037 1 O py - 13 0.324308 1 O py + 10 0.428201 1 O py 7 0.365036 1 O py + 13 0.324305 1 O py 16 0.054617 1 O py + 55 0.031300 2 H py 78 0.031300 3 H py - Vector 6 Occ=0.000000D+00 E=-3.228869D-02 - MO Center= -1.0D-08, -1.9D-14, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.228544D-02 + MO Center= -8.4D-09, -1.5D-12, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.484776 1 O s 50 -0.463625 2 H s - 73 -0.463626 3 H s 4 0.367594 1 O s - 49 -0.355475 2 H s 72 -0.355475 3 H s - 14 -0.190831 1 O pz 2 0.151175 1 O s + 5 0.484920 1 O s 50 -0.463653 2 H s + 73 -0.463653 3 H s 4 0.367652 1 O s + 49 -0.355542 2 H s 72 -0.355542 3 H s + 14 -0.190795 1 O pz 2 0.151184 1 O s + 48 -0.144915 2 H s 71 -0.144915 3 H s - Vector 7 Occ=0.000000D+00 E= 1.508076D-02 - MO Center= 4.4D-08, 1.5D-15, -7.6D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.507992D-02 + MO Center= 1.2D-08, 3.6D-13, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.626916 2 H s 73 -2.626915 3 H s - 49 0.803889 2 H s 72 -0.803889 3 H s - 15 -0.646917 1 O px 12 -0.342847 1 O px - 48 0.159110 2 H s 71 -0.159110 3 H s + 50 2.626671 2 H s 73 -2.626671 3 H s + 49 0.803855 2 H s 72 -0.803855 3 H s + 15 -0.646969 1 O px 12 -0.342885 1 O px + 48 0.159117 2 H s 71 -0.159117 3 H s + 9 -0.127811 1 O px 59 0.102520 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.604332D-02 - MO Center= -1.8D-07, 6.8D-15, -6.3D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.604620D-02 + MO Center= -2.5D-08, 2.0D-12, -6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.400652 1 O s 49 -2.129304 2 H s - 72 -2.129304 3 H s 4 1.371549 1 O s - 17 -1.131933 1 O pz 50 -1.022887 2 H s - 73 -1.022887 3 H s 57 0.690955 2 H px - 80 -0.690955 3 H px 59 -0.538457 2 H pz + 5 5.401031 1 O s 49 -2.129478 2 H s + 72 -2.129478 3 H s 4 1.371708 1 O s + 17 -1.131893 1 O pz 50 -1.022914 2 H s + 73 -1.022914 3 H s 57 0.691158 2 H px + 80 -0.691158 3 H px 59 -0.538290 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.415276D-02 - MO Center= -1.3D-09, 1.7D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.415095D-02 + MO Center= -1.7D-09, -6.1D-13, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.497437 1 O py 58 -0.312303 2 H py - 81 -0.312303 3 H py + 16 1.497571 1 O py 58 -0.312418 2 H py + 81 -0.312418 3 H py 10 -0.144123 1 O py + 29 -0.135906 1 O d -1 7 -0.133705 1 O py + 13 -0.058441 1 O py 65 0.045710 2 H d -2 + 88 -0.045710 3 H d -2 66 -0.030671 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.874075D-02 - MO Center= 3.2D-07, -2.5D-14, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.873525D-02 + MO Center= -8.7D-08, -1.3D-12, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.462349 1 O pz 49 0.568875 2 H s - 72 0.568877 3 H s 50 -0.360236 2 H s - 73 -0.360234 3 H s 59 -0.311310 2 H pz - 82 -0.311309 3 H pz 57 0.282611 2 H px - 80 -0.282611 3 H px 4 0.269565 1 O s + 17 1.462440 1 O pz 49 0.568962 2 H s + 72 0.568962 3 H s 50 -0.360168 2 H s + 73 -0.360168 3 H s 59 -0.311327 2 H pz + 82 -0.311327 3 H pz 57 0.282566 2 H px + 80 -0.282566 3 H px 4 0.269553 1 O s - Vector 11 Occ=0.000000D+00 E= 1.009255D-01 - MO Center= -1.7D-07, -5.9D-16, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.009298D-01 + MO Center= 1.1D-07, 9.5D-13, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.908096 2 H s 73 -2.908096 3 H s - 49 2.132861 2 H s 72 -2.132861 3 H s - 15 -1.583350 1 O px 57 -0.922215 2 H px - 80 -0.922215 3 H px 59 0.910958 2 H pz - 82 -0.910958 3 H pz 12 -0.556654 1 O px + 50 2.908225 2 H s 73 -2.908225 3 H s + 49 2.133085 2 H s 72 -2.133085 3 H s + 15 -1.584069 1 O px 57 -0.922115 2 H px + 80 -0.922115 3 H px 59 0.910934 2 H pz + 82 -0.910934 3 H pz 12 -0.556985 1 O px - Vector 12 Occ=0.000000D+00 E= 1.478973D-01 - MO Center= -8.4D-08, -1.9D-15, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.479029D-01 + MO Center= -4.0D-09, 1.5D-14, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.202984 1 O px 49 -2.827626 2 H s - 72 2.827626 3 H s 50 -2.133131 2 H s - 73 2.133131 3 H s 12 1.395093 1 O px - 48 -0.944942 2 H s 71 0.944942 3 H s - 31 0.582208 1 O d 1 + 15 3.202850 1 O px 49 -2.827393 2 H s + 72 2.827393 3 H s 50 -2.132475 2 H s + 73 2.132475 3 H s 12 1.395308 1 O px + 48 -0.945125 2 H s 71 0.945125 3 H s + 31 0.582321 1 O d 1 54 0.143242 2 H px - Vector 13 Occ=0.000000D+00 E= 1.678338D-01 - MO Center= -1.0D-07, 2.6D-15, -1.8D-01, r^2= 6.3D+00 + Vector 13 Occ=0.000000D+00 E= 1.678263D-01 + MO Center= -8.1D-10, 1.9D-13, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.508756 1 O s 49 -1.677851 2 H s - 72 -1.677850 3 H s 59 -0.986646 2 H pz - 82 -0.986646 3 H pz 57 -0.601634 2 H px - 80 0.601635 3 H px 4 0.459631 1 O s - 17 0.446811 1 O pz 30 -0.420944 1 O d 0 + 5 3.511601 1 O s 49 -1.679089 2 H s + 72 -1.679089 3 H s 59 -0.986605 2 H pz + 82 -0.986605 3 H pz 57 -0.601210 2 H px + 80 0.601210 3 H px 4 0.460325 1 O s + 17 0.446354 1 O pz 30 -0.420818 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.909143D-01 - MO Center= -9.9D-09, 4.5D-15, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.909076D-01 + MO Center= -4.4D-09, -1.3D-12, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.579483 2 H py 81 -1.579483 3 H py - 28 -0.474108 1 O d -2 55 0.231331 2 H py - 78 -0.231331 3 H py 65 -0.185247 2 H d -2 - 88 -0.185247 3 H d -2 66 0.166796 2 H d -1 - 89 -0.166796 3 H d -1 + 58 1.579366 2 H py 81 -1.579366 3 H py + 28 -0.474200 1 O d -2 55 0.231362 2 H py + 78 -0.231362 3 H py 65 -0.185249 2 H d -2 + 88 -0.185249 3 H d -2 66 0.166784 2 H d -1 + 89 -0.166784 3 H d -1 41 0.072087 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.142989D-01 - MO Center= 1.1D-08, 1.5D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.143169D-01 + MO Center= 3.9D-09, -1.6D-11, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.989331 1 O py 58 -1.727308 2 H py - 81 -1.727308 3 H py 13 1.492918 1 O py - 29 -0.394501 1 O d -1 55 -0.272273 2 H py - 78 -0.272273 3 H py 65 0.248557 2 H d -2 - 88 -0.248557 3 H d -2 + 16 1.989540 1 O py 58 -1.727513 2 H py + 81 -1.727513 3 H py 13 1.493079 1 O py + 29 -0.394461 1 O d -1 55 -0.272287 2 H py + 78 -0.272287 3 H py 65 0.248620 2 H d -2 + 88 -0.248620 3 H d -2 66 -0.131354 2 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.160353D-01 - MO Center= 1.2D-07, 2.4D-15, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.160483D-01 + MO Center= 6.2D-10, 1.5D-11, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.559412 1 O s 49 -3.846614 2 H s - 72 -3.846617 3 H s 17 -2.516789 1 O pz - 14 -2.004765 1 O pz 4 1.477203 1 O s - 48 -1.074616 2 H s 71 -1.074617 3 H s - 59 0.648927 2 H pz 82 0.648925 3 H pz + 5 7.558582 1 O s 49 -3.846333 2 H s + 72 -3.846333 3 H s 17 -2.516923 1 O pz + 14 -2.004858 1 O pz 4 1.477329 1 O s + 48 -1.074462 2 H s 71 -1.074462 3 H s + 59 0.649521 2 H pz 82 0.649521 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.079041D-01 - MO Center= 1.4D-06, -7.3D-15, -3.2D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.079001D-01 + MO Center= -3.6D-09, -7.3D-13, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 3.982534 2 H px 80 3.982518 3 H px - 15 -3.446811 1 O px 49 -3.027338 2 H s - 72 3.027302 3 H s 59 1.776331 2 H pz - 82 -1.776345 3 H pz 12 -1.212180 1 O px - 50 0.857195 2 H s 73 -0.857201 3 H s + 57 3.980598 2 H px 80 3.980598 3 H px + 15 -3.447831 1 O px 49 -3.022048 2 H s + 72 3.022048 3 H s 59 1.776829 2 H pz + 82 -1.776829 3 H pz 12 -1.212702 1 O px + 50 0.858043 2 H s 73 -0.858043 3 H s - Vector 18 Occ=0.000000D+00 E= 3.128367D-01 - MO Center= -2.1D-06, -7.0D-16, -8.1D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.128387D-01 + MO Center= -9.9D-08, 1.3D-13, -8.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.717005 1 O s 49 -4.883137 2 H s - 72 -4.883160 3 H s 4 4.148217 1 O s - 57 2.094054 2 H px 80 -2.094084 3 H px - 59 -1.782805 2 H pz 82 -1.782793 3 H pz - 50 -0.751753 2 H s 73 -0.751748 3 H s + 5 8.716881 1 O s 49 -4.883116 2 H s + 72 -4.883116 3 H s 4 4.148609 1 O s + 57 2.094375 2 H px 80 -2.094375 3 H px + 59 -1.782456 2 H pz 82 -1.782456 3 H pz + 50 -0.751736 2 H s 73 -0.751736 3 H s - Vector 19 Occ=0.000000D+00 E= 3.250254D-01 - MO Center= 6.5D-07, 9.1D-16, -8.9D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.250342D-01 + MO Center= 1.0D-07, 2.5D-13, -8.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.837686 2 H s 72 -7.837684 3 H s - 57 -3.040545 2 H px 80 -3.040544 3 H px - 59 2.134446 2 H pz 82 -2.134445 3 H pz - 50 2.007024 2 H s 73 -2.007023 3 H s - 15 -1.938652 1 O px 12 -1.652303 1 O px + 49 7.838513 2 H s 72 -7.838512 3 H s + 57 -3.041973 2 H px 80 -3.041973 3 H px + 59 2.133502 2 H pz 82 -2.133502 3 H pz + 50 2.006701 2 H s 73 -2.006701 3 H s + 15 -1.937906 1 O px 12 -1.652083 1 O px - Vector 20 Occ=0.000000D+00 E= 4.553493D-01 - MO Center= -2.2D-07, 2.9D-15, 2.3D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.553535D-01 + MO Center= -2.0D-09, -2.6D-12, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.605010 2 H s 72 -9.605009 3 H s - 12 -3.648474 1 O px 15 -3.036877 1 O px - 57 -2.435872 2 H px 80 -2.435873 3 H px - 31 -1.972940 1 O d 1 48 1.938014 2 H s - 71 -1.938015 3 H s 50 1.493430 2 H s + 49 9.602352 2 H s 72 -9.602352 3 H s + 12 -3.649306 1 O px 15 -3.037126 1 O px + 57 -2.434831 2 H px 80 -2.434831 3 H px + 31 -1.973431 1 O d 1 48 1.938692 2 H s + 71 -1.938692 3 H s 50 1.493176 2 H s - Vector 21 Occ=0.000000D+00 E= 4.944603D-01 - MO Center= 1.0D-07, -2.6D-15, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.944370D-01 + MO Center= -1.2D-09, 1.1D-12, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.014927 1 O s 49 -4.468652 2 H s - 72 -4.468656 3 H s 4 1.605479 1 O s - 32 1.192214 1 O d 2 59 -1.123556 2 H pz - 82 -1.123556 3 H pz 17 -0.933861 1 O pz - 30 -0.891099 1 O d 0 14 0.852764 1 O pz + 5 7.017744 1 O s 49 -4.470292 2 H s + 72 -4.470292 3 H s 4 1.606803 1 O s + 32 1.192097 1 O d 2 59 -1.123653 2 H pz + 82 -1.123653 3 H pz 17 -0.934014 1 O pz + 30 -0.890785 1 O d 0 14 0.852137 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.454550D-01 - MO Center= 7.0D-08, -4.7D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.454703D-01 + MO Center= -8.3D-10, 2.2D-12, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.061337 1 O s 14 -1.940624 1 O pz - 49 -1.942504 2 H s 72 -1.942502 3 H s - 17 -1.880982 1 O pz 30 1.603617 1 O d 0 - 59 1.022390 2 H pz 82 1.022390 3 H pz - 4 0.962837 1 O s 57 0.601606 2 H px + 5 3.058370 1 O s 14 -1.940007 1 O pz + 49 -1.940653 2 H s 72 -1.940653 3 H s + 17 -1.880572 1 O pz 30 1.603358 1 O d 0 + 59 1.022805 2 H pz 82 1.022805 3 H pz + 4 0.961823 1 O s 57 0.601227 2 H px + + Vector 23 Occ=0.000000D+00 E= 5.661546D-01 + MO Center= -2.2D-09, 4.2D-12, 3.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.537259 1 O py 29 -1.339283 1 O d -1 + 58 -1.337402 2 H py 81 -1.337402 3 H py + 13 1.329988 1 O py 66 -0.378133 2 H d -1 + 89 -0.378133 3 H d -1 55 -0.311763 2 H py + 78 -0.311763 3 H py 65 0.189284 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.678678D-01 + MO Center= 6.7D-10, 5.7D-12, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.941479 1 O d -2 58 -1.707276 2 H py + 81 1.707276 3 H py 65 0.576629 2 H d -2 + 88 0.576629 3 H d -2 55 -0.492755 2 H py + 78 0.492755 3 H py 66 -0.414965 2 H d -1 + 89 0.414965 3 H d -1 41 -0.216343 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.582756D-01 + MO Center= -4.2D-10, 6.8D-13, -9.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.479066 1 O s 48 2.214860 2 H s + 71 2.214860 3 H s 49 -2.058685 2 H s + 72 -2.058685 3 H s 4 -1.307494 1 O s + 32 -1.248046 1 O d 2 17 -0.688216 1 O pz + 30 0.683699 1 O d 0 57 0.647825 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.876670D-01 + MO Center= 9.7D-10, 3.6D-11, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.972537 1 O py 58 -1.543137 2 H py + 81 -1.543137 3 H py 29 -1.309094 1 O d -1 + 65 0.969029 2 H d -2 88 -0.969029 3 H d -2 + 16 0.849408 1 O py 55 -0.587555 2 H py + 78 -0.587555 3 H py 10 -0.436661 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.023716D-01 + MO Center= -2.1D-09, -3.7D-11, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.813661 1 O s 4 8.785731 1 O s + 14 -6.367201 1 O pz 49 -5.750394 2 H s + 72 -5.750394 3 H s 48 -4.435311 2 H s + 71 -4.435311 3 H s 54 1.475849 2 H px + 77 -1.475849 3 H px 17 -1.301586 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.377850D-01 + MO Center= -8.2D-10, 6.7D-13, -4.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.282430 1 O py 29 0.750227 1 O d -1 + 66 -0.649562 2 H d -1 89 -0.649562 3 H d -1 + 10 -0.384338 1 O py 65 -0.354766 2 H d -2 + 88 0.354766 3 H d -2 58 -0.305875 2 H py + 81 -0.305875 3 H py 7 -0.153579 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.382139D-01 + MO Center= -3.6D-09, 8.0D-13, -8.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.108322 2 H s 71 -2.108322 3 H s + 49 -2.078147 2 H s 72 2.078147 3 H s + 31 -1.690534 1 O d 1 12 -0.911998 1 O px + 59 -0.747819 2 H pz 82 0.747819 3 H pz + 15 0.430421 1 O px 57 0.425350 2 H px + + Vector 30 Occ=0.000000D+00 E= 7.686399D-01 + MO Center= -5.6D-09, 1.2D-11, -6.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.912218 2 H d -1 89 -0.912218 3 H d -1 + 58 0.631726 2 H py 81 -0.631726 3 H py + 65 -0.457107 2 H d -2 88 -0.457107 3 H d -2 + 28 -0.198492 1 O d -2 23 -0.111220 1 O d -2 + 41 0.036784 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.896912D-01 + MO Center= -1.5D-09, -5.9D-12, -6.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.808540 1 O px 15 3.207135 1 O px + 49 -3.126593 2 H s 72 3.126593 3 H s + 59 -2.800424 2 H pz 82 2.800424 3 H pz + 48 -2.140455 2 H s 71 2.140454 3 H s + 57 -1.471386 2 H px 80 -1.471386 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.950013D-01 + MO Center= 1.8D-09, 1.2D-13, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.259101 1 O s 49 -2.647574 2 H s + 72 -2.647574 3 H s 48 2.229401 2 H s + 71 2.229401 3 H s 32 -1.688732 1 O d 2 + 30 -1.094211 1 O d 0 57 1.053261 2 H px + 80 -1.053261 3 H px 14 0.908507 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.582947D-01 + MO Center= -1.2D-07, 1.5D-12, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.717204 1 O s 5 4.874464 1 O s + 49 -4.270625 2 H s 72 -4.270626 3 H s + 59 -1.920180 2 H pz 82 -1.920180 3 H pz + 57 1.866059 2 H px 80 -1.866059 3 H px + 14 1.237264 1 O pz 68 -1.106529 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.649357D-01 + MO Center= 1.2D-07, 9.4D-13, -5.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.839773 2 H s 72 -7.839773 3 H s + 57 -3.861381 2 H px 80 -3.861381 3 H px + 31 2.142459 1 O d 1 48 -1.812069 2 H s + 71 1.812069 3 H s 12 1.349421 1 O px + 69 1.286455 2 H d 2 92 -1.286455 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.859316D-01 + MO Center= 1.4D-09, -7.0D-12, -5.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.803408 2 H d -1 89 0.803408 3 H d -1 + 29 -0.697466 1 O d -1 13 -0.557821 1 O py + 65 -0.496344 2 H d -2 88 0.496344 3 H d -2 + 58 0.463780 2 H py 81 0.463780 3 H py + 10 -0.419530 1 O py 16 -0.397126 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.729797D-01 + MO Center= -1.3D-10, 7.0D-14, -3.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.667166 1 O d 1 48 -1.447334 2 H s + 71 1.447334 3 H s 49 1.430361 2 H s + 72 -1.430361 3 H s 68 -1.033613 2 H d 1 + 91 -1.033613 3 H d 1 67 0.959841 2 H d 0 + 90 -0.959841 3 H d 0 12 -0.475193 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.018610D+00 + MO Center= -6.5D-09, -5.8D-15, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.440680 1 O s 48 -1.137757 2 H s + 71 -1.137757 3 H s 69 1.015127 2 H d 2 + 92 1.015127 3 H d 2 5 0.851671 1 O s + 67 -0.827756 2 H d 0 90 -0.827756 3 H d 0 + 57 -0.625246 2 H px 80 0.625246 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.031471D+00 + MO Center= 5.4D-10, 3.9D-12, -4.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.334165 2 H d -2 88 -1.334165 3 H d -2 + 28 1.223066 1 O d -2 66 -0.662599 2 H d -1 + 89 0.662599 3 H d -1 58 0.430339 2 H py + 81 -0.430339 3 H py 55 -0.087617 2 H py + 78 0.087617 3 H py 23 -0.068372 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083623D+00 + MO Center= 5.9D-09, -4.6D-12, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.745747 1 O px 49 -10.602740 2 H s + 72 10.602740 3 H s 48 -8.616820 2 H s + 71 8.616820 3 H s 31 4.941029 1 O d 1 + 57 2.586187 2 H px 80 2.586187 3 H px + 15 2.251615 1 O px 54 1.680161 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288740D+00 + MO Center= -1.4D-08, 1.4D-12, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.759134 1 O d -2 55 -2.174338 2 H py + 78 2.174338 3 H py 58 -1.304083 2 H py + 81 1.304083 3 H py 66 -1.037246 2 H d -1 + 89 1.037246 3 H d -1 65 0.853631 2 H d -2 + 88 0.853631 3 H d -2 41 -0.318980 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.322776D+00 + MO Center= 1.4D-10, -1.8D-12, -2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.054074 1 O pz 30 -2.698947 1 O d 0 + 4 2.500220 1 O s 56 -2.138106 2 H pz + 79 -2.138106 3 H pz 32 2.038217 1 O d 2 + 5 1.951235 1 O s 49 -1.530731 2 H s + 72 -1.530731 3 H s 59 -1.235698 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.344770D+00 + MO Center= 1.3D-08, 2.0D-12, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.171170 1 O py 55 -2.209280 2 H py + 78 -2.209279 3 H py 29 -2.083777 1 O d -1 + 58 -1.390542 2 H py 81 -1.390542 3 H py + 65 1.129220 2 H d -2 88 -1.129220 3 H d -2 + 16 0.860690 1 O py 66 -0.796974 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.529837D+00 + MO Center= 2.9D-10, 3.6D-13, -9.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.328927 1 O s 5 9.553552 1 O s + 49 -6.906742 2 H s 72 -6.906742 3 H s + 14 -6.233122 1 O pz 48 -5.820110 2 H s + 71 -5.820110 3 H s 54 2.837481 2 H px + 77 -2.837481 3 H px 17 -1.522202 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.573057D+00 + MO Center= -2.1D-09, 3.2D-13, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.609229 1 O px 48 -4.045727 2 H s + 71 4.045727 3 H s 49 -2.831445 2 H s + 72 2.831445 3 H s 56 -2.540160 2 H pz + 79 2.540160 3 H pz 15 2.091957 1 O px + 59 -2.066294 2 H pz 82 2.066294 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.680694D+00 + MO Center= -2.5D-08, -3.2D-12, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.238207 2 H s 72 -4.238207 3 H s + 12 3.984383 1 O px 48 -2.514826 2 H s + 71 2.514826 3 H s 31 2.017518 1 O d 1 + 57 -1.935283 2 H px 80 -1.935283 3 H px + 54 -1.678195 2 H px 77 -1.678195 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.796766D+00 + MO Center= 1.8D-08, -5.4D-13, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.346641 2 H s 72 -1.346640 3 H s + 5 1.312612 1 O s 14 1.099950 1 O pz + 2 0.912244 1 O s 48 0.803515 2 H s + 71 0.803515 3 H s 4 0.794482 1 O s + 68 -0.710016 2 H d 1 91 0.710016 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.927551D+00 + MO Center= 2.1D-09, -8.3D-12, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993422 1 O d -1 40 0.723238 1 O f -3 + 29 -0.625591 1 O d -1 16 0.361807 1 O py + 65 -0.281303 2 H d -2 88 0.281303 3 H d -2 + 13 -0.208011 1 O py 58 -0.204709 2 H py + 81 -0.204709 3 H py 66 0.081931 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982532D+00 + MO Center= -2.4D-09, 3.3D-14, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.896343 1 O f -2 23 0.871451 1 O d -2 + 28 -0.845688 1 O d -2 65 0.256926 2 H d -2 + 88 0.256926 3 H d -2 66 -0.217599 2 H d -1 + 89 0.217599 3 H d -1 58 0.150110 2 H py + 81 -0.150110 3 H py 55 0.133295 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007047D+00 + MO Center= -7.1D-10, 6.2D-12, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.967464 1 O s 48 -6.342066 2 H s + 71 -6.342066 3 H s 14 -4.442463 1 O pz + 5 1.733668 1 O s 54 1.260993 2 H px + 77 -1.260993 3 H px 32 1.177991 1 O d 2 + 56 -1.151267 2 H pz 79 -1.151267 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060552D+00 + MO Center= 2.7D-09, -2.5D-12, 1.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.484148 1 O s 5 4.740725 1 O s + 49 -3.890182 2 H s 72 -3.890182 3 H s + 14 -3.262910 1 O pz 48 -2.915033 2 H s + 71 -2.915033 3 H s 54 2.285789 2 H px + 77 -2.285789 3 H px 57 1.279456 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.105181D+00 + MO Center= -1.6D-10, 1.4D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.293653 1 O f -1 29 -1.107549 1 O d -1 + 13 0.861627 1 O py 55 -0.522251 2 H py + 78 -0.522251 3 H py 65 0.387492 2 H d -2 + 88 -0.387492 3 H d -2 66 0.376836 2 H d -1 + 89 0.376836 3 H d -1 58 -0.204721 2 H py + + Vector 52 Occ=0.000000D+00 E= 2.115636D+00 + MO Center= -9.6D-09, 6.8D-13, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.106503 2 H s 72 -4.106503 3 H s + 31 1.964742 1 O d 1 54 -1.775186 2 H px + 77 -1.775186 3 H px 57 -1.679905 2 H px + 80 -1.679905 3 H px 9 -1.229882 1 O px + 56 1.186828 2 H pz 79 -1.186827 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.158170D+00 + MO Center= 1.2D-08, 8.2D-12, 8.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.124662 1 O s 48 -8.224784 2 H s + 71 -8.224783 3 H s 14 -5.756809 1 O pz + 32 2.100278 1 O d 2 5 1.893894 1 O s + 54 1.669503 2 H px 77 -1.669503 3 H px + 56 -1.190290 2 H pz 79 -1.190290 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.368576D+00 + MO Center= 6.8D-10, -1.2D-12, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.697159 1 O px 48 -11.591047 2 H s + 71 11.591047 3 H s 49 -8.211270 2 H s + 72 8.211270 3 H s 31 4.096932 1 O d 1 + 56 -2.433741 2 H pz 79 2.433741 3 H pz + 54 2.220910 2 H px 77 2.220910 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.374892D+00 + MO Center= -4.0D-10, -1.0D-11, 6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.759038 1 O py 55 -2.412341 2 H py + 78 -2.412341 3 H py 40 1.497219 1 O f -3 + 29 -1.311068 1 O d -1 24 -1.063509 1 O d -1 + 58 -0.932001 2 H py 81 -0.932001 3 H py + 65 0.758217 2 H d -2 88 -0.758217 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.412033D+00 + MO Center= -2.0D-09, 2.4D-12, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.866147 1 O s 14 2.761849 1 O pz + 56 -2.375055 2 H pz 79 -2.375055 3 H pz + 30 -1.677338 1 O d 0 48 -1.215737 2 H s + 71 -1.215737 3 H s 25 -1.149509 1 O d 0 + 27 1.042025 1 O d 2 49 -0.995233 2 H s + + Vector 57 Occ=0.000000D+00 E= 2.509573D+00 + MO Center= 1.3D-09, -2.2D-13, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.347761 2 H s 71 -4.347761 3 H s + 54 -2.679912 2 H px 77 -2.679912 3 H px + 31 -2.156355 1 O d 1 44 1.904974 1 O f 1 + 49 1.253161 2 H s 72 -1.253161 3 H s + 56 -1.130285 2 H pz 79 1.130285 3 H pz + + Vector 58 Occ=0.000000D+00 E= 2.549291D+00 + MO Center= -1.3D-09, -3.9D-12, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.668103 2 H py 78 -2.668103 3 H py + 28 -1.970841 1 O d -2 41 1.694170 1 O f -2 + 23 -1.349379 1 O d -2 65 -0.925618 2 H d -2 + 88 -0.925618 3 H d -2 58 0.899105 2 H py + 81 -0.899105 3 H py 66 0.715106 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.227622D+00 + MO Center= -1.9D-08, -3.5D-12, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.009650 2 H s 71 -2.009650 3 H s + 12 -1.673762 1 O px 49 -1.041115 2 H s + 72 1.041116 3 H s 47 -0.956372 2 H s + 70 0.956372 3 H s 56 0.795826 2 H pz + 79 -0.795826 3 H pz 44 -0.699748 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.323591D+00 + MO Center= 1.6D-08, 7.1D-14, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.894221 1 O s 49 -1.163248 2 H s + 72 -1.163248 3 H s 47 -1.001853 2 H s + 70 -1.001853 3 H s 45 -0.848428 1 O f 2 + 32 0.717053 1 O d 2 30 -0.700372 1 O d 0 + 43 0.571307 1 O f 0 56 -0.523950 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.542095D+00 + MO Center= 1.9D-09, 4.4D-13, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006551 1 O py 7 0.999312 1 O py + 61 -0.338925 2 H d -1 84 -0.338925 3 H d -1 + 60 0.321423 2 H d -2 83 -0.321423 3 H d -2 + 65 -0.283943 2 H d -2 88 0.283943 3 H d -2 + 16 -0.246193 1 O py 66 0.240833 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.639692D+00 + MO Center= -5.5D-09, 1.9D-13, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.629126 2 H d -1 84 -0.629126 3 H d -1 + 60 0.446979 2 H d -2 83 0.446979 3 H d -2 + 65 -0.408921 2 H d -2 88 -0.408921 3 H d -2 + 52 -0.293746 2 H py 75 0.293746 3 H py + 66 -0.273647 2 H d -1 89 0.273647 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.797187D+00 + MO Center= -2.1D-08, -2.8D-12, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.354331 1 O s 14 -1.807438 1 O pz + 48 -1.187146 2 H s 71 -1.187146 3 H s + 54 1.094690 2 H px 77 -1.094690 3 H px + 5 1.021519 1 O s 30 0.839651 1 O d 0 + 49 -0.770256 2 H s 72 -0.770256 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.863229D+00 + MO Center= 1.6D-08, -1.5D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.845720 1 O px 48 -2.005664 2 H s + 71 2.005664 3 H s 31 1.469805 1 O d 1 + 54 -1.106367 2 H px 77 -1.106367 3 H px + 57 -0.928912 2 H px 80 -0.928912 3 H px + 49 0.812571 2 H s 72 -0.812571 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.915743D+00 + MO Center= -4.2D-09, 7.0D-12, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.685249 1 O py 55 -1.108400 2 H py + 78 -1.108400 3 H py 29 -0.699776 1 O d -1 + 52 0.635897 2 H py 75 0.635897 3 H py + 60 0.550416 2 H d -2 83 -0.550416 3 H d -2 + 42 0.532477 1 O f -1 61 0.452334 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990873D+00 + MO Center= 9.2D-09, 1.8D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.657253 2 H py 78 -1.657253 3 H py + 28 -1.233622 1 O d -2 52 -0.882050 2 H py + 75 0.882050 3 H py 66 0.498083 2 H d -1 + 89 -0.498083 3 H d -1 60 -0.475585 2 H d -2 + 83 -0.475585 3 H d -2 23 -0.303509 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001166D+00 + MO Center= -4.4D-09, -9.1D-12, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.113743 1 O py 55 -1.510347 2 H py + 78 -1.510347 3 H py 29 -0.837892 1 O d -1 + 52 0.734633 2 H py 75 0.734633 3 H py + 61 -0.605495 2 H d -1 84 -0.605495 3 H d -1 + 10 0.471967 1 O py 65 0.451377 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.013854D+00 + MO Center= 8.0D-09, 6.0D-12, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.769997 1 O s 56 -2.343987 2 H pz + 79 -2.343987 3 H pz 14 1.658240 1 O pz + 30 -1.526012 1 O d 0 48 -1.268876 2 H s + 71 -1.268876 3 H s 5 1.219132 1 O s + 32 1.138883 1 O d 2 49 -1.124951 2 H s + + Vector 69 Occ=0.000000D+00 E= 4.062376D+00 + MO Center= -1.3D-08, -1.8D-13, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.018090 1 O px 48 -3.365572 2 H s + 71 3.365572 3 H s 49 -2.641395 2 H s + 72 2.641395 3 H s 56 -2.019661 2 H pz + 79 2.019661 3 H pz 9 1.384801 1 O px + 59 -0.947216 2 H pz 82 0.947216 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.200682D+00 + MO Center= -3.1D-09, -5.0D-13, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.539364 1 O s 5 4.580257 1 O s + 48 -4.003995 2 H s 71 -4.003995 3 H s + 49 -3.751365 2 H s 72 -3.751365 3 H s + 14 -3.057835 1 O pz 54 2.562087 2 H px + 77 -2.562087 3 H px 11 -1.975223 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.337601D+00 + MO Center= -1.2D-09, -2.6D-13, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.771202 1 O px 48 -2.948602 2 H s + 71 2.948602 3 H s 31 1.597166 1 O d 1 + 54 -0.867709 2 H px 77 -0.867709 3 H px + 56 -0.812912 2 H pz 79 0.812912 3 H pz + 51 0.745603 2 H px 74 0.745603 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.696726D+00 + MO Center= -1.3D-08, 4.1D-12, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.741567 1 O d -2 55 -1.641966 2 H py + 78 1.641966 3 H py 41 -1.323681 1 O f -2 + 28 0.854682 1 O d -2 60 0.857869 2 H d -2 + 83 0.857869 3 H d -2 61 -0.762800 2 H d -1 + 84 0.762800 3 H d -1 52 -0.400600 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.725485D+00 + MO Center= -2.8D-08, -6.1D-12, -4.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.359203 2 H s 71 -5.359204 3 H s + 54 -3.749064 2 H px 77 -3.749064 3 H px + 49 3.544471 2 H s 72 -3.544471 3 H s + 9 -2.652789 1 O px 12 -2.288768 1 O px + 26 -1.533922 1 O d 1 57 -1.174939 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.792967D+00 + MO Center= 6.2D-09, -3.6D-13, -1.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.183831 1 O px 49 -3.067710 2 H s + 72 3.067710 3 H s 56 -2.819917 2 H pz + 79 2.819917 3 H pz 48 -2.676477 2 H s + 71 2.676477 3 H s 9 2.274412 1 O px + 44 1.750261 1 O f 1 62 -0.920372 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.800604D+00 + MO Center= 2.0D-08, -1.7D-13, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.559669 1 O s 48 -3.516526 2 H s + 71 -3.516526 3 H s 5 2.080679 1 O s + 54 1.943447 2 H px 77 -1.943447 3 H px + 49 -1.740328 2 H s 72 -1.740328 3 H s + 14 -1.685487 1 O pz 11 -1.451300 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.995869D+00 + MO Center= 1.1D-08, 2.1D-12, -2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.803011 1 O py 13 1.794043 1 O py + 55 -1.576012 2 H py 78 -1.576012 3 H py + 24 -1.162326 1 O d -1 40 0.898896 1 O f -3 + 60 0.870990 2 H d -2 83 -0.870990 3 H d -2 + 7 -0.733503 1 O py 29 -0.688448 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.175758D+00 + MO Center= 9.0D-10, 3.1D-13, -7.1D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.700223 1 O s 48 -6.289181 2 H s + 71 -6.289181 3 H s 14 -3.526741 1 O pz + 27 1.985885 1 O d 2 5 1.922298 1 O s + 56 -1.802436 2 H pz 79 -1.802436 3 H pz + 11 -1.535475 1 O pz 32 1.473910 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.604969D+00 + MO Center= 2.3D-09, -2.3D-12, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.904667 1 O s 48 -5.854933 2 H s + 71 -5.854933 3 H s 14 -4.615346 1 O pz + 11 -2.996865 1 O pz 54 2.012436 2 H px + 77 -2.012436 3 H px 5 1.978346 1 O s + 25 1.238199 1 O d 0 49 -1.206230 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.953002D+00 + MO Center= -5.9D-10, 2.6D-12, 3.4D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.404536 2 H s 71 8.404536 3 H s + 12 7.983038 1 O px 49 -4.139947 2 H s + 72 4.139947 3 H s 9 3.419585 1 O px + 31 2.628598 1 O d 1 26 2.200387 1 O d 1 + 54 2.016000 2 H px 77 2.016000 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129179D+00 + MO Center= 2.9D-10, 3.8D-13, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.158857 1 O f -1 42 -0.718784 1 O f -1 + 33 -0.422618 1 O f -3 13 -0.372245 1 O py + 29 0.367706 1 O d -1 55 0.262933 2 H py + 78 0.262933 3 H py 40 0.206089 1 O f -3 + 65 -0.190360 2 H d -2 88 0.190360 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.295393D+00 + MO Center= -8.4D-11, 1.3D-12, -1.2D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.349870 1 O s 36 0.935559 1 O f 0 + 14 -0.908129 1 O pz 48 -0.822579 2 H s + 71 -0.822579 3 H s 38 0.719956 1 O f 2 + 54 0.415530 2 H px 77 -0.415530 3 H px + 5 0.403144 1 O s 43 -0.379014 1 O f 0 + + Vector 82 Occ=0.000000D+00 E= 6.529843D+00 + MO Center= -1.3D-09, 2.5D-13, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.012254 1 O d -1 33 -0.933575 1 O f -3 + 19 -0.740556 1 O d -1 10 -0.670233 1 O py + 35 -0.425203 1 O f -1 29 -0.419254 1 O d -1 + 60 -0.389166 2 H d -2 83 0.389166 3 H d -2 + 52 0.340411 2 H py 75 0.340411 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.597882D+00 + MO Center= -8.7D-09, 3.4D-13, 6.0D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.557007 1 O py 19 0.978705 1 O d -1 + 33 -0.778110 1 O f -3 55 -0.776315 2 H py + 78 -0.776315 3 H py 24 -0.693859 1 O d -1 + 40 0.517792 1 O f -3 65 0.293409 2 H d -2 + 66 -0.292498 2 H d -1 88 -0.293409 3 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.669253D+00 + MO Center= -1.5D-09, -8.7D-14, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.319069 1 O d 0 20 -1.103860 1 O d 0 + 14 -1.067399 1 O pz 4 0.761182 1 O s + 56 0.544456 2 H pz 79 0.544456 3 H pz + 22 -0.470717 1 O d 2 11 -0.457932 1 O pz + 32 -0.456867 1 O d 2 54 0.420805 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.692017D+00 + MO Center= 7.2D-09, -3.9D-11, 1.0D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.114386 1 O d -2 23 -1.010683 1 O d -2 + 55 0.959675 2 H py 78 -0.959675 3 H py + 41 0.641101 1 O f -2 34 -0.622097 1 O f -2 + 28 -0.441280 1 O d -2 65 -0.414368 2 H d -2 + 88 -0.414368 3 H d -2 58 0.285897 2 H py + + Vector 86 Occ=0.000000D+00 E= 6.695811D+00 + MO Center= 7.1D-10, 4.4D-11, 3.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.000244 2 H s 71 -2.000244 3 H s + 9 -1.663822 1 O px 26 -1.091389 1 O d 1 + 39 1.020081 1 O f 3 54 -0.856265 2 H px + 77 -0.856265 3 H px 12 -0.827512 1 O px + 37 -0.717727 1 O f 1 31 -0.713695 1 O d 1 + + Vector 87 Occ=0.000000D+00 E= 6.712904D+00 + MO Center= 3.2D-09, -5.8D-12, 1.1D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.252117 1 O d -2 34 -1.179890 1 O f -2 + 18 -0.601790 1 O d -2 52 -0.432765 2 H py + 75 0.432765 3 H py 60 0.428879 2 H d -2 + 83 0.428879 3 H d -2 61 -0.375472 2 H d -1 + 84 0.375472 3 H d -1 28 -0.344820 1 O d -2 + + Vector 88 Occ=0.000000D+00 E= 6.886674D+00 + MO Center= 3.8D-09, -7.8D-13, -2.2D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.378482 1 O pz 2 0.896932 1 O s + 38 0.898892 1 O f 2 4 -0.819476 1 O s + 48 0.777729 2 H s 71 0.777729 3 H s + 36 -0.712390 1 O f 0 1 0.670802 1 O s + 56 -0.648089 2 H pz 79 -0.648089 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.254980D+00 + MO Center= -1.9D-08, 6.5D-13, 5.1D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.906585 1 O s 27 1.916525 1 O d 2 + 25 -1.416511 1 O d 0 48 -1.305031 2 H s + 71 -1.305032 3 H s 22 -0.992089 1 O d 2 + 56 -0.923229 2 H pz 79 -0.923229 3 H pz + 47 -0.816618 2 H s 70 -0.816618 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.267413D+00 + MO Center= 2.0D-08, 1.9D-13, 1.5D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.123626 2 H s 71 3.123626 3 H s + 12 2.971588 1 O px 26 2.481880 1 O d 1 + 9 1.886676 1 O px 49 -1.306518 2 H s + 72 1.306518 3 H s 37 -1.077740 1 O f 1 + 47 -1.061342 2 H s 70 1.061342 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.095961D+00 + MO Center= -1.6D-09, -2.7D-13, -8.4D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.067812 2 H s 71 -5.067812 3 H s + 9 -3.945505 1 O px 12 -3.112803 1 O px + 54 -1.994324 2 H px 77 -1.994324 3 H px + 56 1.888250 2 H pz 79 -1.888250 3 H pz + 49 1.789463 2 H s 72 -1.789463 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.445538D+01 + MO Center= 2.2D-09, -2.3D-13, -6.6D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.481115 1 O s 1 4.653265 1 O s + 4 3.849774 1 O s 11 -2.910428 1 O pz + 48 -2.803153 2 H s 71 -2.803153 3 H s + 3 -2.691281 1 O s 54 2.044808 2 H px + 77 -2.044808 3 H px 56 -1.784769 2 H pz center of mass @@ -3445,9 +7716,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.252872351092 0.000000000000 -0.000000008935 - 0.000000000000 6.502379000246 0.000000000000 - -0.000000008935 0.000000000000 4.249506649155 + 2.251876747904 0.000000000000 -0.000000009325 + 0.000000000000 6.502358392756 0.000000000000 + -0.000000009325 0.000000000000 4.250481644852 Multipole analysis of the density --------------------------------- @@ -3457,15 +7728,15 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 -0.708563 -0.360670 -0.360670 0.012777 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.708456 -0.360726 -0.360726 0.012995 - 2 2 0 0 -3.351537 -3.784025 -3.784025 4.216512 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 2 0 0 -3.350969 -3.784225 -3.784225 4.217480 + 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 -5.847701 -2.923851 -2.923851 0.000000 + 2 0 2 0 -5.847710 -2.923855 -2.923855 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.861034 -3.437357 -3.437357 2.013680 + 2 0 0 2 -4.861477 -3.437134 -3.437134 2.012790 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -3503,7 +7774,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -3524,78 +7795,95 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000471826 + Grid integrated density: 10.000000471482 Requested integration accuracy: 0.10E-13 - SCF residual: 1.154081477302780E-006 + SCF residual: 1.200960552248484E-006 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 42.7 + Start time 63.0 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_3.aoresp_fiao_f1 -File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.85D+01 43.4 - 2 6 4.81D+01 44.0 - 3 9 7.76D+00 44.6 - 4 12 1.21D+00 45.1 - 5 15 1.08D-01 45.7 - 6 18 4.29D-03 46.2 - 7 21 7.00D-04 46.8 - 8 24 4.84D-05 47.3 + 1 3 2.11D+00 68.5 + 2 6 1.85D+00 73.6 + 3 9 1.60D-01 78.5 + 4 12 1.62D-02 83.6 + 5 15 4.68D-04 88.5 + 6 18 6.18D-05 93.6 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0520 -0.0000 0.0000 - 2 -0.0000 10.7154 0.0000 - 3 0.0000 0.0000 10.7264 + 1 11.0523 0.0000 0.0000 + 2 0.0000 10.7154 0.0000 + 3 0.0000 0.0000 10.7261 + + Imaginary part: + + 1 2 3 + 1 0.0425 0.0000 0.0000 + 2 0.0000 0.0971 -0.0000 + 3 0.0000 -0.0000 0.0582 + + ------------------------------------------ + average: 10.83128 + I 0.06592 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0519767 -0.0000000 0.0000000 - Y -0.0000000 10.7153947 0.0000000 - Z 0.0000000 0.0000000 10.7263913 + X 11.0523137 0.0000000 0.0000000 + Y 0.0000000 10.7154105 0.0000000 + Z 0.0000000 0.0000000 10.7261093 ----------------------------------------------- - Eigenvalues = 11.0519767 10.7153947 10.7263913 - Isotropic = 10.8312542 - Anisotropic = 0.2704406 + Eigenvalues = 11.0523137 10.7154105 10.7261093 + Isotropic = 10.8312778 + Anisotropic = 0.3316832 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0425316 0.0000000 0.0000000 + Y 0.0000000 0.0970558 -0.0000000 + Z 0.0000000 -0.0000000 0.0581642 + ----------------------------------------------- + Eigenvalues = 0.0425316 0.0970558 0.0581642 + Isotropic = 0.0659172 + Anisotropic = 0.0486304 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0425 -0.0000 0.0000 - 2 0.0000 0.0971 -0.0000 - 3 0.0000 0.0000 0.0582 - - average: 10.8312542420911 + I 6.591463594084836E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4351 -0.0000 - 2 0.7364 0.0000 -0.0000 - 3 -0.0000 0.0000 -0.0000 + 1 -0.0000 0.4354 0.0000 + 2 0.7362 0.0000 -0.0000 + 3 -0.0000 0.0000 0.0000 Imaginary part: 1 2 3 - 1 -0.0000 -0.0377 0.0000 - 2 -0.0793 -0.0000 0.0000 - 3 0.0000 -0.0000 0.0000 - average: 3.489256794283661E-009 + I -1.694263337419198E-009 - + 1 -0.0000 0.0377 0.0000 + 2 0.0793 0.0000 -0.0000 + 3 -0.0000 0.0000 0.0000 + + ------------------------------------------ + average: 0.00000 + I 0.00000 + Exiting AOResponse driver routine ramanpolfile= ./h2o_raman_3.ramanpol_0001-2 @@ -3644,9 +7932,9 @@ File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3672,7 +7960,7 @@ File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) 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. @@ -3684,265 +7972,979 @@ File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 15.9 - Time prior to 1st pass: 15.9 + Time after variat. SCF: 94.1 + Time prior to 1st pass: 94.1 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411704891 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000486489 + Grid integrated density: 10.000000486741 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13067214 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136068 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660762332 -8.55D+01 8.86D-05 1.07D-04 16.2 - Grid integrated density: 10.000000486134 + d= 0,ls=0.0,diis 1 -76.4660747811 -8.55D+01 9.22D-05 1.16D-04 94.8 + Grid integrated density: 10.000000486372 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660881704 -1.19D-05 2.17D-05 8.19D-06 16.2 - Grid integrated density: 10.000000485830 + d= 0,ls=0.0,diis 2 -76.4660876998 -1.29D-05 2.26D-05 8.87D-06 95.4 + Grid integrated density: 10.000000486055 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660873439 8.26D-07 1.39D-05 1.77D-05 16.3 - Grid integrated density: 10.000000486064 + d= 0,ls=0.0,diis 3 -76.4660868173 8.83D-07 1.44D-05 1.91D-05 96.1 + Grid integrated density: 10.000000486298 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660888240 -1.48D-06 1.71D-06 3.57D-07 16.4 - Grid integrated density: 10.000000486040 + d= 0,ls=0.0,diis 4 -76.4660884191 -1.60D-06 1.78D-06 3.86D-07 96.8 + Grid integrated density: 10.000000486274 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660888528 -2.88D-08 1.05D-07 3.93D-10 16.4 - Grid integrated density: 10.000000486038 + d= 0,ls=0.0,diis 5 -76.4660884502 -3.11D-08 1.10D-07 4.26D-10 97.5 + Grid integrated density: 10.000000486272 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4660888528 -4.33D-11 1.68D-08 2.63D-12 16.5 + d= 0,ls=0.0,diis 6 -76.4660884503 -4.77D-11 1.75D-08 2.85D-12 98.0 - Total DFT energy = -76.466088852808 - One electron energy = -122.758837912267 - Coulomb energy = 46.543350772721 - Exchange-Corr. energy = -9.311923003310 - Nuclear repulsion energy = 9.061321290048 + Total DFT energy = -76.466088450266 + One electron energy = -122.758680490277 + Coulomb energy = 46.543251009765 + Exchange-Corr. energy = -9.311914973826 + Nuclear repulsion energy = 9.061256004073 - Numeric. integr. density = 10.000000486038 + Numeric. integr. density = 10.000000486272 - Total iterative time = 0.6s + Total iterative time = 3.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878197D+01 - MO Center= -2.5D-10, -2.5D-21, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878198D+01 + MO Center= -2.5D-10, 4.1D-19, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974024 1 O s + 1 0.974023 1 O s 3 0.050586 1 O s - Vector 2 Occ=2.000000D+00 E=-9.314535D-01 - MO Center= -1.5D-09, -7.2D-16, -8.5D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.314615D-01 + MO Center= -1.5D-09, 3.5D-15, -8.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482370 1 O s 4 0.280568 1 O s + 2 0.482364 1 O s 4 0.280564 1 O s + 3 0.143164 1 O s 47 0.094608 2 H s + 70 0.094608 3 H s 11 -0.082288 1 O pz + 48 0.079102 2 H s 71 0.079102 3 H s + 8 -0.069963 1 O pz 5 0.033846 1 O s - Vector 3 Occ=2.000000D+00 E=-4.828559D-01 - MO Center= 1.8D-09, -1.4D-17, -9.7D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.828191D-01 + MO Center= 1.8D-09, 2.0D-15, -9.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.325425 1 O px 6 0.301140 1 O px - 48 0.225899 2 H s 71 -0.225899 3 H s + 9 0.325437 1 O px 6 0.301145 1 O px + 48 0.225884 2 H s 71 -0.225884 3 H s + 47 0.147192 2 H s 70 -0.147192 3 H s + 12 0.144813 1 O px 49 0.052507 2 H s + 72 -0.052507 3 H s 56 0.025100 2 H pz - Vector 4 Occ=2.000000D+00 E=-3.477061D-01 - MO Center= 4.8D-11, -1.1D-15, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.477396D-01 + MO Center= 2.0D-10, -2.1D-14, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.358928 1 O pz 4 0.345906 1 O s - 8 0.319709 1 O pz 14 0.205273 1 O pz - 2 0.201031 1 O s 48 -0.175787 2 H s - 71 -0.175787 3 H s + 11 0.358907 1 O pz 4 0.345931 1 O s + 8 0.319695 1 O pz 14 0.205242 1 O pz + 2 0.201063 1 O s 48 -0.175801 2 H s + 71 -0.175801 3 H s 5 0.101914 1 O s + 47 -0.086982 2 H s 70 -0.086982 3 H s - Vector 5 Occ=2.000000D+00 E=-2.696347D-01 - MO Center= -3.0D-10, 3.0D-15, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.696372D-01 + MO Center= -3.2D-10, 1.5D-15, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428248 1 O py 7 0.365077 1 O py - 13 0.324431 1 O py + 10 0.428249 1 O py 7 0.365078 1 O py + 13 0.324433 1 O py 16 0.054587 1 O py + 55 0.031242 2 H py 78 0.031242 3 H py - Vector 6 Occ=0.000000D+00 E=-3.245568D-02 - MO Center= 1.3D-08, -3.7D-15, -7.8D-01, r^2= 7.2D+00 + Vector 6 Occ=0.000000D+00 E=-3.245923D-02 + MO Center= 9.8D-09, -1.3D-12, -7.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.477586 1 O s 50 -0.462191 2 H s - 73 -0.462190 3 H s 4 0.364709 1 O s - 49 -0.352167 2 H s 72 -0.352167 3 H s - 14 -0.192598 1 O pz 2 0.150728 1 O s + 5 0.477437 1 O s 50 -0.462160 2 H s + 73 -0.462160 3 H s 4 0.364650 1 O s + 49 -0.352099 2 H s 72 -0.352099 3 H s + 14 -0.192634 1 O pz 2 0.150719 1 O s + 48 -0.144281 2 H s 71 -0.144281 3 H s - Vector 7 Occ=0.000000D+00 E= 1.512127D-02 - MO Center= -4.6D-08, -1.7D-15, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.512206D-02 + MO Center= -1.4D-08, 3.2D-12, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.638851 2 H s 73 -2.638851 3 H s - 49 0.805533 2 H s 72 -0.805533 3 H s - 15 -0.644297 1 O px 12 -0.340973 1 O px - 48 0.158707 2 H s 71 -0.158707 3 H s + 50 2.639094 2 H s 73 -2.639094 3 H s + 49 0.805567 2 H s 72 -0.805567 3 H s + 15 -0.644243 1 O px 12 -0.340934 1 O px + 48 0.158699 2 H s 71 -0.158699 3 H s + 9 -0.128102 1 O px 59 0.103237 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.589402D-02 - MO Center= 1.9D-07, -1.4D-14, -7.0D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.589081D-02 + MO Center= 3.0D-08, -2.7D-11, -7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.381366 1 O s 49 -2.120405 2 H s - 72 -2.120405 3 H s 4 1.363587 1 O s - 17 -1.133540 1 O pz 50 -1.021625 2 H s - 73 -1.021625 3 H s 57 0.681010 2 H px - 80 -0.681010 3 H px 59 -0.546620 2 H pz + 5 5.380961 1 O s 49 -2.120216 2 H s + 72 -2.120216 3 H s 4 1.363422 1 O s + 17 -1.133565 1 O pz 50 -1.021600 2 H s + 73 -1.021600 3 H s 57 0.680807 2 H px + 80 -0.680807 3 H px 59 -0.546786 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.424097D-02 - MO Center= 1.4D-09, -9.4D-15, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.424275D-02 + MO Center= 1.8D-09, 2.3D-11, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.490834 1 O py 58 -0.306625 2 H py - 81 -0.306625 3 H py + 16 1.490699 1 O py 58 -0.306509 2 H py + 81 -0.306509 3 H py 10 -0.144142 1 O py + 29 -0.135048 1 O d -1 7 -0.133927 1 O py + 13 -0.063387 1 O py 65 0.044400 2 H d -2 + 88 -0.044400 3 H d -2 66 -0.030891 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.900662D-02 - MO Center= -3.1D-07, 2.2D-14, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.901194D-02 + MO Center= 1.3D-07, 7.4D-12, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.458190 1 O pz 49 0.565358 2 H s - 72 0.565356 3 H s 50 -0.363279 2 H s - 73 -0.363281 3 H s 59 -0.310308 2 H pz - 82 -0.310308 3 H pz 5 0.288353 1 O s - 57 0.284593 2 H px 80 -0.284593 3 H px + 17 1.458111 1 O pz 49 0.565299 2 H s + 72 0.565300 3 H s 50 -0.363337 2 H s + 73 -0.363336 3 H s 59 -0.310285 2 H pz + 82 -0.310284 3 H pz 5 0.288697 1 O s + 57 0.284629 2 H px 80 -0.284628 3 H px - Vector 11 Occ=0.000000D+00 E= 1.007045D-01 - MO Center= 1.5D-07, 9.1D-16, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.006998D-01 + MO Center= -1.6D-07, -6.8D-14, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.901610 2 H s 73 -2.901609 3 H s - 49 2.121749 2 H s 72 -2.121749 3 H s - 15 -1.547828 1 O px 57 -0.927143 2 H px - 80 -0.927142 3 H px 59 0.911887 2 H pz - 82 -0.911887 3 H pz 12 -0.540279 1 O px + 50 2.901474 2 H s 73 -2.901474 3 H s + 49 2.121522 2 H s 72 -2.121521 3 H s + 15 -1.547101 1 O px 57 -0.927243 2 H px + 80 -0.927243 3 H px 59 0.911901 2 H pz + 82 -0.911901 3 H pz 12 -0.539944 1 O px - Vector 12 Occ=0.000000D+00 E= 1.476278D-01 - MO Center= 8.2D-08, -2.4D-15, 6.4D-01, r^2= 8.8D+00 + Vector 12 Occ=0.000000D+00 E= 1.476224D-01 + MO Center= 4.6D-09, 2.4D-12, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.209264 1 O px 49 -2.839203 2 H s - 72 2.839203 3 H s 50 -2.165499 2 H s - 73 2.165499 3 H s 12 1.384447 1 O px - 48 -0.935920 2 H s 71 0.935920 3 H s - 31 0.576695 1 O d 1 + 15 3.209385 1 O px 49 -2.839442 2 H s + 72 2.839442 3 H s 50 -2.166161 2 H s + 73 2.166161 3 H s 12 1.384228 1 O px + 48 -0.935735 2 H s 71 0.935735 3 H s + 31 0.576583 1 O d 1 59 -0.144493 2 H pz - Vector 13 Occ=0.000000D+00 E= 1.681927D-01 - MO Center= 9.9D-08, 5.1D-15, -1.9D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.681999D-01 + MO Center= 8.0D-10, 2.5D-13, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.367702 1 O s 49 -1.616449 2 H s - 72 -1.616450 3 H s 59 -0.988494 2 H pz - 82 -0.988494 3 H pz 57 -0.622221 2 H px - 80 0.622220 3 H px 17 0.469731 1 O pz - 4 0.425757 1 O s 30 -0.427175 1 O d 0 + 5 3.364801 1 O s 49 -1.615186 2 H s + 72 -1.615186 3 H s 59 -0.988528 2 H pz + 82 -0.988528 3 H pz 57 -0.622635 2 H px + 80 0.622635 3 H px 17 0.470207 1 O pz + 30 -0.427302 1 O d 0 4 0.425070 1 O s - Vector 14 Occ=0.000000D+00 E= 1.912430D-01 - MO Center= 1.1D-08, -5.0D-15, -5.1D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.912497D-01 + MO Center= 5.4D-09, -2.4D-12, -5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.585244 2 H py 81 -1.585244 3 H py - 28 -0.469546 1 O d -2 55 0.229767 2 H py - 78 -0.229767 3 H py 65 -0.185143 2 H d -2 - 88 -0.185143 3 H d -2 66 0.167320 2 H d -1 - 89 -0.167320 3 H d -1 + 58 1.585362 2 H py 81 -1.585362 3 H py + 28 -0.469452 1 O d -2 55 0.229735 2 H py + 78 -0.229735 3 H py 65 -0.185141 2 H d -2 + 88 -0.185141 3 H d -2 66 0.167329 2 H d -1 + 89 -0.167329 3 H d -1 41 0.072159 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.134187D-01 - MO Center= -1.3D-08, 8.7D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.134008D-01 + MO Center= -5.0D-09, -1.5D-10, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.979119 1 O py 58 -1.717257 2 H py - 81 -1.717257 3 H py 13 1.484929 1 O py - 29 -0.396451 1 O d -1 55 -0.271562 2 H py - 78 -0.271562 3 H py 65 0.245475 2 H d -2 - 88 -0.245475 3 H d -2 + 16 1.978912 1 O py 58 -1.717053 2 H py + 81 -1.717053 3 H py 13 1.484765 1 O py + 29 -0.396490 1 O d -1 55 -0.271547 2 H py + 78 -0.271547 3 H py 65 0.245412 2 H d -2 + 88 -0.245412 3 H d -2 66 -0.133751 2 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.154068D-01 - MO Center= -1.2D-07, -9.0D-14, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.153942D-01 + MO Center= -1.0D-09, 1.5D-10, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.599836 1 O s 49 -3.860381 2 H s - 72 -3.860378 3 H s 17 -2.510005 1 O pz - 14 -1.999750 1 O pz 4 1.470859 1 O s - 48 -1.081949 2 H s 71 -1.081949 3 H s - 59 0.619479 2 H pz 82 0.619480 3 H pz + 5 7.600652 1 O s 49 -3.860657 2 H s + 72 -3.860657 3 H s 17 -2.509863 1 O pz + 14 -1.999638 1 O pz 4 1.470726 1 O s + 48 -1.082093 2 H s 71 -1.082093 3 H s + 59 0.618875 2 H pz 82 0.618875 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.080936D-01 - MO Center= -1.7D-06, 4.6D-15, -3.0D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.080972D-01 + MO Center= 6.9D-09, 1.0D-12, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.078680 2 H px 80 4.078696 3 H px - 15 -3.395086 1 O px 49 -3.292612 2 H s - 72 3.292651 3 H s 59 1.750097 2 H pz - 82 -1.750083 3 H pz 12 -1.184496 1 O px - 50 0.814122 2 H s 73 -0.814116 3 H s + 57 4.080676 2 H px 80 4.080676 3 H px + 15 -3.393998 1 O px 49 -3.298169 2 H s + 72 3.298169 3 H s 59 1.749510 2 H pz + 82 -1.749510 3 H pz 12 -1.183890 1 O px + 50 0.813209 2 H s 73 -0.813209 3 H s - Vector 18 Occ=0.000000D+00 E= 3.127190D-01 - MO Center= 2.6D-06, -9.9D-16, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.127161D-01 + MO Center= 1.2D-07, -2.1D-12, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.721472 1 O s 49 -4.883797 2 H s - 72 -4.883768 3 H s 4 4.128389 1 O s - 57 2.078889 2 H px 80 -2.078857 3 H px - 59 -1.799528 2 H pz 82 -1.799540 3 H pz - 50 -0.752436 2 H s 73 -0.752441 3 H s + 5 8.721531 1 O s 49 -4.883776 2 H s + 72 -4.883775 3 H s 4 4.127974 1 O s + 57 2.078560 2 H px 80 -2.078560 3 H px + 59 -1.799872 2 H pz 82 -1.799872 3 H pz + 50 -0.752452 2 H s 73 -0.752452 3 H s - Vector 19 Occ=0.000000D+00 E= 3.245898D-01 - MO Center= -9.3D-07, 1.4D-15, -9.2D-01, r^2= 7.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.245809D-01 + MO Center= -1.2D-07, -1.5D-13, -9.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.791505 2 H s 72 -7.791508 3 H s - 57 -2.966388 2 H px 80 -2.966390 3 H px - 59 2.181761 2 H pz 82 -2.181762 3 H pz - 50 2.023030 2 H s 73 -2.023030 3 H s - 15 -1.977074 1 O px 12 -1.663732 1 O px + 49 7.790447 2 H s 72 -7.790448 3 H s + 57 -2.964795 2 H px 80 -2.964795 3 H px + 59 2.182745 2 H pz 82 -2.182745 3 H pz + 50 2.023359 2 H s 73 -2.023359 3 H s + 15 -1.977893 1 O px 12 -1.663978 1 O px - Vector 20 Occ=0.000000D+00 E= 4.551521D-01 - MO Center= 2.1D-07, 9.3D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.551482D-01 + MO Center= 2.3D-09, 2.2D-12, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.737127 2 H s 72 -9.737128 3 H s - 12 -3.607945 1 O px 15 -3.024541 1 O px - 57 -2.487409 2 H px 80 -2.487408 3 H px - 31 -1.948974 1 O d 1 48 1.904926 2 H s - 71 -1.904926 3 H s 50 1.505896 2 H s + 49 9.739852 2 H s 72 -9.739852 3 H s + 12 -3.607126 1 O px 15 -3.024287 1 O px + 57 -2.488467 2 H px 80 -2.488467 3 H px + 31 -1.948488 1 O d 1 48 1.904256 2 H s + 71 -1.904257 3 H s 50 1.506150 2 H s - Vector 21 Occ=0.000000D+00 E= 4.956112D-01 - MO Center= -9.7D-08, -3.4D-15, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.956347D-01 + MO Center= 1.4D-09, 6.1D-12, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.877181 1 O s 49 -4.388638 2 H s - 72 -4.388634 3 H s 4 1.541557 1 O s - 32 1.197921 1 O d 2 59 -1.118765 2 H pz - 82 -1.118765 3 H pz 17 -0.926064 1 O pz - 30 -0.906575 1 O d 0 14 0.883232 1 O pz + 5 6.874387 1 O s 49 -4.387014 2 H s + 72 -4.387014 3 H s 4 1.540278 1 O s + 32 1.198037 1 O d 2 59 -1.118667 2 H pz + 82 -1.118667 3 H pz 17 -0.925900 1 O pz + 30 -0.906892 1 O d 0 14 0.883846 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.446722D-01 - MO Center= -7.0D-08, -9.1D-16, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.446557D-01 + MO Center= 7.5D-10, -4.2D-12, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.206597 1 O s 49 -2.032973 2 H s - 72 -2.032974 3 H s 14 -1.969312 1 O pz - 17 -1.900854 1 O pz 30 1.615461 1 O d 0 - 4 1.011732 1 O s 59 1.001252 2 H pz - 82 1.001252 3 H pz 57 0.619758 2 H px + 5 3.209546 1 O s 49 -2.034808 2 H s + 72 -2.034808 3 H s 14 -1.969864 1 O pz + 17 -1.901254 1 O pz 30 1.615684 1 O d 0 + 4 1.012709 1 O s 59 1.000807 2 H pz + 82 1.000807 3 H pz 57 0.620119 2 H px + + Vector 23 Occ=0.000000D+00 E= 5.665464D-01 + MO Center= 2.0D-09, 1.8D-11, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.543717 1 O py 13 1.370522 1 O py + 29 -1.358645 1 O d -1 58 -1.351417 2 H py + 81 -1.351417 3 H py 66 -0.385336 2 H d -1 + 89 -0.385336 3 H d -1 55 -0.318923 2 H py + 78 -0.318923 3 H py 65 0.196989 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.685132D-01 + MO Center= -5.7D-10, -4.5D-12, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.932053 1 O d -2 58 -1.710746 2 H py + 81 1.710746 3 H py 65 0.574743 2 H d -2 + 88 0.574743 3 H d -2 55 -0.489828 2 H py + 78 0.489828 3 H py 66 -0.415702 2 H d -1 + 89 0.415702 3 H d -1 41 -0.216564 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.585978D-01 + MO Center= 3.5D-10, -5.8D-13, -9.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.435559 1 O s 48 2.241220 2 H s + 71 2.241220 3 H s 49 -2.036073 2 H s + 72 -2.036073 3 H s 4 -1.332119 1 O s + 32 -1.241753 1 O d 2 17 -0.657716 1 O pz + 30 0.630713 1 O d 0 57 0.633702 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.872781D-01 + MO Center= -1.3D-09, -1.5D-11, -5.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.955607 1 O py 58 -1.518363 2 H py + 81 -1.518363 3 H py 29 -1.287811 1 O d -1 + 65 0.953601 2 H d -2 88 -0.953601 3 H d -2 + 16 0.817211 1 O py 55 -0.582636 2 H py + 78 -0.582636 3 H py 10 -0.445321 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.025573D-01 + MO Center= 2.1D-09, -3.4D-12, 6.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.819483 1 O s 4 8.744623 1 O s + 14 -6.365471 1 O pz 49 -5.747423 2 H s + 72 -5.747423 3 H s 48 -4.419611 2 H s + 71 -4.419611 3 H s 54 1.461655 2 H px + 77 -1.461655 3 H px 17 -1.298740 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.373393D-01 + MO Center= 8.7D-10, -5.1D-12, -5.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.232835 1 O py 29 0.764967 1 O d -1 + 66 -0.647628 2 H d -1 89 -0.647628 3 H d -1 + 10 -0.374056 1 O py 65 -0.365031 2 H d -2 + 88 0.365031 3 H d -2 58 -0.290883 2 H py + 81 -0.290883 3 H py 7 -0.149360 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.379975D-01 + MO Center= 4.2D-09, 7.0D-13, -7.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.166261 2 H s 71 -2.166261 3 H s + 49 -2.078364 2 H s 72 2.078364 3 H s + 31 -1.728744 1 O d 1 12 -0.995393 1 O px + 59 -0.719080 2 H pz 82 0.719080 3 H pz + 57 0.468941 2 H px 80 0.468941 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.690723D-01 + MO Center= 6.7D-09, -1.8D-13, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.910894 2 H d -1 89 -0.910894 3 H d -1 + 58 0.642961 2 H py 81 -0.642961 3 H py + 65 -0.468130 2 H d -2 88 -0.468130 3 H d -2 + 28 -0.193028 1 O d -2 23 -0.112887 1 O d -2 + 41 0.040363 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.901729D-01 + MO Center= 8.5D-10, 8.3D-13, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.773730 1 O px 15 3.185415 1 O px + 49 -3.029665 2 H s 72 3.029665 3 H s + 59 -2.818501 2 H pz 82 2.818501 3 H pz + 48 -2.115509 2 H s 71 2.115509 3 H s + 57 -1.509787 2 H px 80 -1.509787 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.927820D-01 + MO Center= -1.7D-09, 2.7D-12, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.227948 1 O s 49 -2.615375 2 H s + 72 -2.615375 3 H s 48 2.205068 2 H s + 71 2.205068 3 H s 32 -1.657029 1 O d 2 + 30 -1.107013 1 O d 0 57 1.029588 2 H px + 80 -1.029588 3 H px 14 0.895772 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.577363D-01 + MO Center= 1.3D-07, 7.9D-13, -8.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.684471 1 O s 5 4.872834 1 O s + 49 -4.272207 2 H s 72 -4.272206 3 H s + 59 -1.932567 2 H pz 82 -1.932567 3 H pz + 57 1.861480 2 H px 80 -1.861479 3 H px + 14 1.253933 1 O pz 68 -1.108713 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.647239D-01 + MO Center= -1.3D-07, -3.1D-13, -5.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.909431 2 H s 72 -7.909432 3 H s + 57 -3.864425 2 H px 80 -3.864425 3 H px + 31 2.130977 1 O d 1 48 -1.771685 2 H s + 71 1.771685 3 H s 12 1.303505 1 O px + 59 1.276345 2 H pz 69 1.280635 2 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.851607D-01 + MO Center= -1.9D-09, -1.3D-12, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.794952 2 H d -1 89 0.794952 3 H d -1 + 29 -0.680402 1 O d -1 13 -0.552996 1 O py + 65 -0.501542 2 H d -2 88 0.501542 3 H d -2 + 58 0.463614 2 H py 81 0.463614 3 H py + 10 -0.421070 1 O py 16 -0.397806 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.726450D-01 + MO Center= 8.9D-11, -7.9D-14, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.655161 1 O d 1 48 -1.458616 2 H s + 71 1.458616 3 H s 49 1.385402 2 H s + 72 -1.385402 3 H s 68 -1.037401 2 H d 1 + 91 -1.037401 3 H d 1 67 0.978697 2 H d 0 + 90 -0.978697 3 H d 0 12 -0.487480 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.020298D+00 + MO Center= 7.7D-09, 4.3D-13, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.482080 1 O s 48 -1.193392 2 H s + 71 -1.193393 3 H s 69 1.025945 2 H d 2 + 92 1.025945 3 H d 2 67 -0.829935 2 H d 0 + 90 -0.829935 3 H d 0 5 0.801986 1 O s + 57 -0.642309 2 H px 80 0.642309 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.032518D+00 + MO Center= -7.3D-10, -4.1D-13, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.331697 2 H d -2 88 -1.331697 3 H d -2 + 28 1.264015 1 O d -2 66 -0.688616 2 H d -1 + 89 0.688616 3 H d -1 58 0.416559 2 H py + 81 -0.416559 3 H py 55 -0.101681 2 H py + 78 0.101681 3 H py 23 -0.065567 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083998D+00 + MO Center= -7.3D-09, 5.5D-13, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.626670 1 O px 49 -10.722469 2 H s + 72 10.722469 3 H s 48 -8.536476 2 H s + 71 8.536476 3 H s 31 4.890925 1 O d 1 + 57 2.630841 2 H px 80 2.630841 3 H px + 15 2.232260 1 O px 54 1.661348 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288012D+00 + MO Center= 1.7D-08, -9.1D-13, -2.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.725635 1 O d -2 55 -2.167683 2 H py + 78 2.167683 3 H py 58 -1.308538 2 H py + 81 1.308538 3 H py 66 -1.037465 2 H d -1 + 89 1.037465 3 H d -1 65 0.865076 2 H d -2 + 88 0.865076 3 H d -2 41 -0.319446 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.316654D+00 + MO Center= -2.9D-10, 3.3D-12, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.113507 1 O pz 30 -2.714331 1 O d 0 + 4 2.264928 1 O s 56 -2.112270 2 H pz + 79 -2.112270 3 H pz 32 2.029627 1 O d 2 + 5 1.811938 1 O s 49 -1.431688 2 H s + 72 -1.431688 3 H s 54 -1.225963 2 H px + + Vector 42 Occ=0.000000D+00 E= 1.342236D+00 + MO Center= -1.7D-08, -1.8D-13, -4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.160010 1 O py 55 -2.206184 2 H py + 78 -2.206184 3 H py 29 -2.096217 1 O d -1 + 58 -1.386654 2 H py 81 -1.386654 3 H py + 65 1.116806 2 H d -2 88 -1.116806 3 H d -2 + 16 0.858133 1 O py 66 -0.808435 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.531046D+00 + MO Center= -6.8D-10, 4.2D-12, -9.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.275204 1 O s 5 9.538434 1 O s + 49 -6.896321 2 H s 72 -6.896321 3 H s + 14 -6.198648 1 O pz 48 -5.788534 2 H s + 71 -5.788535 3 H s 54 2.791619 2 H px + 77 -2.791619 3 H px 17 -1.523459 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.579490D+00 + MO Center= 2.8D-09, 5.5D-14, -5.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.368702 1 O px 48 -3.885554 2 H s + 71 3.885554 3 H s 49 -2.859038 2 H s + 72 2.859038 3 H s 56 -2.547880 2 H pz + 79 2.547880 3 H pz 15 2.082935 1 O px + 59 -2.088766 2 H pz 82 2.088766 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.678147D+00 + MO Center= 2.9D-08, -3.0D-13, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.199260 2 H s 72 -4.199259 3 H s + 12 4.171450 1 O px 48 -2.575965 2 H s + 71 2.575965 3 H s 31 2.046500 1 O d 1 + 57 -1.968234 2 H px 80 -1.968234 3 H px + 54 -1.711231 2 H px 77 -1.711231 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.797652D+00 + MO Center= -2.1D-08, 1.8D-12, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.351863 2 H s 72 -1.351863 3 H s + 5 1.314724 1 O s 14 1.141434 1 O pz + 2 0.914806 1 O s 48 0.811960 2 H s + 71 0.811961 3 H s 4 0.798483 1 O s + 68 -0.708536 2 H d 1 91 0.708536 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.928607D+00 + MO Center= -2.8D-09, 6.2D-12, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.987351 1 O d -1 40 0.731119 1 O f -3 + 29 -0.626849 1 O d -1 16 0.360757 1 O py + 65 -0.281654 2 H d -2 88 0.281654 3 H d -2 + 58 -0.204071 2 H py 81 -0.204071 3 H py + 13 -0.202562 1 O py 66 0.083428 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.981922D+00 + MO Center= 2.8D-09, -2.9D-14, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.889983 1 O f -2 23 0.878072 1 O d -2 + 28 -0.855528 1 O d -2 65 0.260708 2 H d -2 + 88 0.260708 3 H d -2 66 -0.210970 2 H d -1 + 89 0.210970 3 H d -1 58 0.152837 2 H py + 81 -0.152837 3 H py 55 0.131688 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007886D+00 + MO Center= 6.3D-10, 2.2D-12, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.830836 1 O s 48 -6.252565 2 H s + 71 -6.252565 3 H s 14 -4.457598 1 O pz + 5 1.743129 1 O s 54 1.237291 2 H px + 77 -1.237291 3 H px 32 1.142687 1 O d 2 + 56 -1.138973 2 H pz 79 -1.138973 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.061367D+00 + MO Center= -3.5D-09, -1.3D-12, 2.3D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.722266 1 O s 5 4.774464 1 O s + 49 -3.906575 2 H s 72 -3.906575 3 H s + 14 -3.329898 1 O pz 48 -3.064325 2 H s + 71 -3.064325 3 H s 54 2.290870 2 H px + 77 -2.290870 3 H px 57 1.267864 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.106124D+00 + MO Center= -1.8D-11, 9.6D-13, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.290289 1 O f -1 29 -1.088132 1 O d -1 + 13 0.801614 1 O py 55 -0.495912 2 H py + 78 -0.495912 3 H py 66 0.379629 2 H d -1 + 89 0.379629 3 H d -1 65 0.377143 2 H d -2 + 88 -0.377143 3 H d -2 40 -0.214112 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116423D+00 + MO Center= 1.2D-08, 8.1D-13, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.071368 2 H s 72 -4.071368 3 H s + 31 1.994043 1 O d 1 54 -1.767069 2 H px + 77 -1.767069 3 H px 57 -1.670496 2 H px + 80 -1.670496 3 H px 9 -1.213595 1 O px + 56 1.172825 2 H pz 79 -1.172826 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.159082D+00 + MO Center= -1.5D-08, -5.0D-12, 8.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.004512 1 O s 48 -8.216367 2 H s + 71 -8.216368 3 H s 14 -5.785120 1 O pz + 32 2.084294 1 O d 2 5 1.810250 1 O s + 54 1.622583 2 H px 77 -1.622583 3 H px + 56 -1.189496 2 H pz 79 -1.189496 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.366776D+00 + MO Center= -1.0D-09, -4.9D-14, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.512671 1 O px 48 -11.477458 2 H s + 71 11.477457 3 H s 49 -8.285303 2 H s + 72 8.285303 3 H s 31 4.026674 1 O d 1 + 56 -2.481432 2 H pz 79 2.481432 3 H pz + 54 2.209730 2 H px 77 2.209730 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.373969D+00 + MO Center= 2.9D-10, -1.1D-11, 5.4D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.755949 1 O py 55 -2.412845 2 H py + 78 -2.412845 3 H py 40 1.478102 1 O f -3 + 29 -1.335578 1 O d -1 24 -1.071239 1 O d -1 + 58 -0.928982 2 H py 81 -0.928982 3 H py + 65 0.756561 2 H d -2 88 -0.756561 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.414668D+00 + MO Center= 2.4D-09, 6.3D-12, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.681746 1 O s 14 2.802936 1 O pz + 56 -2.362098 2 H pz 79 -2.362098 3 H pz + 30 -1.710391 1 O d 0 48 -1.173719 2 H s + 71 -1.173719 3 H s 25 -1.159106 1 O d 0 + 27 1.029700 1 O d 2 59 -0.955288 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.500810D+00 + MO Center= -2.0D-09, 1.2D-13, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.497368 2 H s 71 -4.497368 3 H s + 54 -2.699034 2 H px 77 -2.699034 3 H px + 31 -2.172480 1 O d 1 44 1.886609 1 O f 1 + 49 1.352883 2 H s 72 -1.352883 3 H s + 67 -1.115902 2 H d 0 90 1.115902 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549652D+00 + MO Center= 1.4D-09, -2.3D-12, -5.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.669129 2 H py 78 -2.669129 3 H py + 28 -1.967317 1 O d -2 41 1.703047 1 O f -2 + 23 -1.339019 1 O d -2 65 -0.917216 2 H d -2 + 88 -0.917216 3 H d -2 58 0.900938 2 H py + 81 -0.900938 3 H py 66 0.727916 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.230240D+00 + MO Center= 2.4D-08, 2.0D-14, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.838578 2 H s 71 -1.838578 3 H s + 12 -1.480454 1 O px 49 -1.109667 2 H s + 72 1.109667 3 H s 47 -0.949076 2 H s + 70 0.949075 3 H s 56 0.768090 2 H pz + 79 -0.768090 3 H pz 44 -0.713525 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.316132D+00 + MO Center= -2.1D-08, -3.3D-13, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.893101 1 O s 49 -1.163925 2 H s + 72 -1.163925 3 H s 47 -1.010074 2 H s + 70 -1.010074 3 H s 45 -0.862449 1 O f 2 + 32 0.755854 1 O d 2 30 -0.736127 1 O d 0 + 43 0.591779 1 O f 0 56 -0.563590 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.540678D+00 + MO Center= -2.4D-09, -1.3D-12, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.007028 1 O py 7 0.999859 1 O py + 61 -0.339237 2 H d -1 84 -0.339237 3 H d -1 + 60 0.320805 2 H d -2 83 -0.320805 3 H d -2 + 65 -0.281310 2 H d -2 88 0.281310 3 H d -2 + 16 -0.247313 1 O py 66 0.241566 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.642923D+00 + MO Center= 6.6D-09, 1.3D-14, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.623888 2 H d -1 84 -0.623888 3 H d -1 + 60 0.449497 2 H d -2 83 0.449497 3 H d -2 + 65 -0.422434 2 H d -2 88 -0.422434 3 H d -2 + 52 -0.302955 2 H py 75 0.302955 3 H py + 66 -0.267278 2 H d -1 89 0.267278 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.786520D+00 + MO Center= 2.1D-08, 3.6D-13, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.182827 1 O s 14 -1.850645 1 O pz + 48 -1.129688 2 H s 71 -1.129688 3 H s + 54 1.106756 2 H px 77 -1.106756 3 H px + 5 0.989220 1 O s 30 0.883668 1 O d 0 + 49 -0.731039 2 H s 72 -0.731039 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.866908D+00 + MO Center= -1.5D-08, 2.1D-13, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.622354 1 O px 48 -1.800332 2 H s + 71 1.800332 3 H s 31 1.409600 1 O d 1 + 54 -1.181179 2 H px 77 -1.181179 3 H px + 49 0.980021 2 H s 72 -0.980021 3 H s + 57 -0.957311 2 H px 80 -0.957311 3 H px + + Vector 65 Occ=0.000000D+00 E= 3.904845D+00 + MO Center= 4.0D-09, 1.2D-13, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.650841 1 O py 55 -1.082015 2 H py + 78 -1.082015 3 H py 29 -0.688488 1 O d -1 + 52 0.614057 2 H py 75 0.614057 3 H py + 60 0.557882 2 H d -2 83 -0.557882 3 H d -2 + 42 0.542289 1 O f -1 61 0.463283 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.989751D+00 + MO Center= -8.3D-09, -2.0D-13, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.637920 2 H py 78 -1.637920 3 H py + 28 -1.212235 1 O d -2 52 -0.881188 2 H py + 75 0.881188 3 H py 66 0.497541 2 H d -1 + 89 -0.497541 3 H d -1 60 -0.474719 2 H d -2 + 83 -0.474719 3 H d -2 23 -0.289495 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.002106D+00 + MO Center= 3.0D-09, 5.9D-12, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.136610 1 O py 55 -1.530610 2 H py + 78 -1.530610 3 H py 29 -0.851558 1 O d -1 + 52 0.751074 2 H py 75 0.751074 3 H py + 61 -0.594225 2 H d -1 84 -0.594225 3 H d -1 + 10 0.478773 1 O py 65 0.450976 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.005997D+00 + MO Center= -7.7D-09, -6.2D-12, -4.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.968846 1 O s 56 -2.339245 2 H pz + 79 -2.339245 3 H pz 14 1.516874 1 O pz + 30 -1.473464 1 O d 0 48 -1.353374 2 H s + 71 -1.353374 3 H s 5 1.301759 1 O s + 49 -1.193841 2 H s 72 -1.193841 3 H s + + Vector 69 Occ=0.000000D+00 E= 4.064918D+00 + MO Center= 1.3D-08, 9.9D-14, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.023363 1 O px 48 -3.314458 2 H s + 71 3.314458 3 H s 49 -2.529445 2 H s + 72 2.529445 3 H s 56 -2.006421 2 H pz + 79 2.006421 3 H pz 9 1.326689 1 O px + 59 -0.960982 2 H pz 82 0.960982 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.204448D+00 + MO Center= 3.6D-09, 2.5D-14, -2.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.444574 1 O s 5 4.554517 1 O s + 48 -3.956053 2 H s 71 -3.956053 3 H s + 49 -3.730490 2 H s 72 -3.730490 3 H s + 14 -3.049484 1 O pz 54 2.533956 2 H px + 77 -2.533956 3 H px 11 -1.975005 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.340922D+00 + MO Center= 1.6D-09, 8.9D-14, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.839381 1 O px 48 -3.066612 2 H s + 71 3.066612 3 H s 31 1.625406 1 O d 1 + 56 -0.851359 2 H pz 79 0.851359 3 H pz + 54 -0.788233 2 H px 77 -0.788233 3 H px + 51 0.749897 2 H px 74 0.749897 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.693084D+00 + MO Center= 1.5D-08, -1.9D-15, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.729242 1 O d -2 55 -1.648892 2 H py + 78 1.648892 3 H py 41 -1.327375 1 O f -2 + 28 0.856161 1 O d -2 60 0.848958 2 H d -2 + 83 0.848958 3 H d -2 61 -0.773480 2 H d -1 + 84 0.773480 3 H d -1 52 -0.393478 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.738226D+00 + MO Center= 3.9D-08, -2.1D-13, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.389517 2 H s 71 -5.389517 3 H s + 54 -3.795500 2 H px 77 -3.795500 3 H px + 49 3.626947 2 H s 72 -3.626947 3 H s + 9 -2.679311 1 O px 12 -2.237605 1 O px + 26 -1.513805 1 O d 1 57 -1.209610 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.782965D+00 + MO Center= -9.2D-10, -1.5D-14, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.134040 1 O px 49 -3.040460 2 H s + 72 3.040460 3 H s 56 -2.822191 2 H pz + 79 2.822191 3 H pz 48 -2.621596 2 H s + 71 2.621597 3 H s 9 2.255177 1 O px + 44 1.732564 1 O f 1 62 -0.925739 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.798822D+00 + MO Center= -3.7D-08, 5.7D-13, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.280660 1 O s 48 -3.350249 2 H s + 71 -3.350249 3 H s 5 2.037578 1 O s + 54 1.926430 2 H px 77 -1.926430 3 H px + 49 -1.713697 2 H s 72 -1.713698 3 H s + 14 -1.646321 1 O pz 11 -1.449748 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.998316D+00 + MO Center= -1.3D-08, -3.3D-14, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.797160 1 O py 13 1.777929 1 O py + 55 -1.566126 2 H py 78 -1.566127 3 H py + 24 -1.173639 1 O d -1 40 0.884983 1 O f -3 + 60 0.870027 2 H d -2 83 -0.870027 3 H d -2 + 7 -0.732041 1 O py 29 -0.692991 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.165172D+00 + MO Center= -1.3D-09, -4.2D-13, -8.4D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.798733 1 O s 48 -6.326508 2 H s + 71 -6.326508 3 H s 14 -3.572837 1 O pz + 5 1.990994 1 O s 27 1.974186 1 O d 2 + 56 -1.856472 2 H pz 79 -1.856472 3 H pz + 11 -1.558354 1 O pz 32 1.437993 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.611631D+00 + MO Center= -2.9D-09, 2.8D-13, -1.1D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.008940 1 O s 48 -5.932257 2 H s + 71 -5.932257 3 H s 14 -4.681953 1 O pz + 11 -3.011311 1 O pz 54 1.989462 2 H px + 77 -1.989462 3 H px 5 1.971224 1 O s + 25 1.231260 1 O d 0 49 -1.190624 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.948690D+00 + MO Center= 5.7D-10, -5.7D-15, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.352991 2 H s 71 8.352991 3 H s + 12 7.877762 1 O px 49 -4.140514 2 H s + 72 4.140514 3 H s 9 3.408434 1 O px + 31 2.613915 1 O d 1 26 2.209338 1 O d 1 + 54 1.998646 2 H px 77 1.998646 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129145D+00 + MO Center= -5.6D-10, -1.9D-14, 8.5D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.150092 1 O f -1 42 -0.715303 1 O f -1 + 33 -0.447251 1 O f -3 29 0.359550 1 O d -1 + 13 -0.355419 1 O py 55 0.254423 2 H py + 78 0.254423 3 H py 40 0.219890 1 O f -3 + 65 -0.188086 2 H d -2 88 0.188086 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.304435D+00 + MO Center= -6.4D-11, 4.8D-13, -1.7D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.240762 1 O s 36 0.929278 1 O f 0 + 14 -0.856390 1 O pz 48 -0.749292 2 H s + 71 -0.749292 3 H s 38 0.720395 1 O f 2 + 54 0.407424 2 H px 77 -0.407424 3 H px + 5 0.401456 1 O s 11 0.394181 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529774D+00 + MO Center= 1.8D-09, -5.0D-13, 1.2D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.974217 1 O d -1 33 -0.970072 1 O f -3 + 10 -0.675550 1 O py 19 -0.677818 1 O d -1 + 35 -0.453534 1 O f -1 29 -0.433544 1 O d -1 + 60 -0.395736 2 H d -2 83 0.395736 3 H d -2 + 52 0.354354 2 H py 75 0.354354 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.596311D+00 + MO Center= 9.4D-09, -1.0D-13, 6.6D-02, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.549120 1 O py 19 1.024151 1 O d -1 + 55 -0.783734 2 H py 78 -0.783734 3 H py + 24 -0.760482 1 O d -1 33 -0.712999 1 O f -3 + 40 0.498688 1 O f -3 66 -0.292987 2 H d -1 + 89 -0.292987 3 H d -1 65 0.291062 2 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.677521D+00 + MO Center= 2.3D-08, -2.5D-13, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.323898 1 O d 0 20 -1.098268 1 O d 0 + 14 -1.048706 1 O pz 4 0.732513 1 O s + 56 0.544226 2 H pz 79 0.544226 3 H pz + 22 -0.479018 1 O d 2 32 -0.459282 1 O d 2 + 11 -0.455153 1 O pz 54 0.410340 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.679156D+00 + MO Center= -2.3D-08, 1.2D-13, 3.4D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.978265 2 H s 71 -1.978265 3 H s + 9 -1.643815 1 O px 26 -1.069759 1 O d 1 + 39 1.023379 1 O f 3 54 -0.844314 2 H px + 77 -0.844314 3 H px 12 -0.801762 1 O px + 37 -0.713618 1 O f 1 31 -0.700272 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.690233D+00 + MO Center= -7.8D-09, -2.0D-13, 1.7D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.142760 1 O d -2 23 -1.070841 1 O d -2 + 55 0.967689 2 H py 78 -0.967689 3 H py + 41 0.634515 1 O f -2 34 -0.562454 1 O f -2 + 28 -0.419064 1 O d -2 65 -0.412569 2 H d -2 + 88 -0.412569 3 H d -2 58 0.277490 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.713975D+00 + MO Center= -4.5D-09, -5.0D-14, 1.0D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.209999 1 O f -2 23 1.190176 1 O d -2 + 18 -0.544787 1 O d -2 52 -0.436641 2 H py + 75 0.436641 3 H py 60 0.425776 2 H d -2 + 83 0.425776 3 H d -2 61 -0.380819 2 H d -1 + 84 0.380819 3 H d -1 28 -0.373749 1 O d -2 + + Vector 88 Occ=0.000000D+00 E= 6.883116D+00 + MO Center= -4.6D-09, 3.3D-14, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.427591 1 O pz 38 0.895251 1 O f 2 + 2 0.885040 1 O s 4 -0.858494 1 O s + 48 0.795244 2 H s 71 0.795244 3 H s + 36 -0.714660 1 O f 0 1 0.663147 1 O s + 56 -0.659378 2 H pz 79 -0.659378 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.242941D+00 + MO Center= 8.4D-09, 2.5D-14, 5.3D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.930663 1 O s 27 1.910227 1 O d 2 + 25 -1.431634 1 O d 0 48 -1.325325 2 H s + 71 -1.325325 3 H s 22 -0.986287 1 O d 2 + 56 -0.930858 2 H pz 79 -0.930858 3 H pz + 47 -0.791330 2 H s 70 -0.791330 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.272374D+00 + MO Center= -1.0D-08, -8.2D-15, 1.7D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.115571 2 H s 71 3.115571 3 H s + 12 2.974102 1 O px 26 2.483403 1 O d 1 + 9 1.883724 1 O px 49 -1.327591 2 H s + 72 1.327591 3 H s 37 -1.070892 1 O f 1 + 47 -1.071741 2 H s 70 1.071741 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.100647D+00 + MO Center= 1.8D-09, 3.0D-15, -8.6D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.024029 2 H s 71 -5.024029 3 H s + 9 -3.917202 1 O px 12 -3.031715 1 O px + 54 -1.991413 2 H px 77 -1.991413 3 H px + 56 1.893178 2 H pz 79 -1.893178 3 H pz + 49 1.786328 2 H s 72 -1.786328 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.443442D+01 + MO Center= -2.8D-09, -5.2D-14, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.469475 1 O s 1 4.647324 1 O s + 4 3.726204 1 O s 11 -2.921166 1 O pz + 48 -2.733345 2 H s 71 -2.733346 3 H s + 3 -2.691419 1 O s 54 1.999907 2 H px + 77 -1.999907 3 H px 56 -1.790305 2 H pz center of mass @@ -3951,9 +8953,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.302024143975 0.000000000000 0.000000010618 - 0.000000000000 6.503798719952 0.000000000000 - 0.000000010618 0.000000000000 4.201774575978 + 2.303030770514 0.000000000000 0.000000011019 + 0.000000000000 6.503835953737 0.000000000000 + 0.000000011019 0.000000000000 4.200805183223 Multipole analysis of the density --------------------------------- @@ -3963,15 +8965,15 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 -0.713808 -0.357932 -0.357932 0.002055 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.713914 -0.357876 -0.357876 0.001837 - 2 2 0 0 -3.379426 -3.774288 -3.774288 4.169151 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 2 0 0 -3.379994 -3.774092 -3.774092 4.168189 + 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 -5.847335 -2.923667 -2.923667 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.839239 -3.448418 -3.448418 2.057597 + 2 0 2 0 -5.847329 -2.923664 -2.923664 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.838794 -3.448645 -3.448645 2.058496 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -4009,7 +9011,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -4030,84 +9032,101 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000486039 + Grid integrated density: 10.000000486272 Requested integration accuracy: 0.10E-13 - SCF residual: 3.354721249694966E-007 + SCF residual: 3.492362297626380E-007 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 49.0 + Start time 98.8 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_3.aoresp_fiao_f1 -File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.95D+01 49.5 - 2 6 4.84D+01 50.1 - 3 9 7.72D+00 50.7 - 4 12 1.26D+00 51.2 - 5 15 1.08D-01 51.8 - 6 18 4.32D-03 52.3 - 7 21 7.05D-04 52.9 - 8 24 4.99D-05 53.5 + 1 3 2.14D+00 103.0 + 2 6 1.86D+00 107.2 + 3 9 1.59D-01 112.1 + 4 12 1.69D-02 116.9 + 5 15 4.72D-04 121.6 + 6 18 6.22D-05 126.4 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0362 -0.0000 -0.0000 - 2 0.0000 10.7148 0.0000 - 3 -0.0000 0.0000 10.7401 + 1 11.0359 -0.0000 -0.0000 + 2 -0.0000 10.7148 -0.0000 + 3 -0.0000 -0.0000 10.7404 + + Imaginary part: + + 1 2 3 + 1 0.0425 -0.0000 -0.0000 + 2 -0.0000 0.0971 -0.0000 + 3 -0.0000 -0.0000 0.0578 + + ------------------------------------------ + average: 10.83037 + I 0.06578 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0361761 -0.0000000 -0.0000000 - Y 0.0000000 10.7148464 0.0000000 - Z -0.0000000 0.0000000 10.7401310 + X 11.0358710 -0.0000000 -0.0000000 + Y -0.0000000 10.7148398 -0.0000000 + Z -0.0000000 -0.0000000 10.7404090 ----------------------------------------------- - Eigenvalues = 11.0361761 10.7148464 10.7401310 - Isotropic = 10.8303845 - Anisotropic = 0.2526756 + Eigenvalues = 11.0358710 10.7148398 10.7404090 + Isotropic = 10.8303733 + Anisotropic = 0.3090409 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0424818 -0.0000000 -0.0000000 + Y -0.0000000 0.0970793 -0.0000000 + Z -0.0000000 -0.0000000 0.0577787 + ----------------------------------------------- + Eigenvalues = 0.0424818 0.0970793 0.0577787 + Isotropic = 0.0657799 + Anisotropic = 0.0487822 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0425 0.0000 -0.0000 - 2 0.0000 0.0971 0.0000 - 3 -0.0000 0.0000 0.0578 - - average: 10.8303844872278 + I 6.578273504564498E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4213 -0.0000 - 2 0.7470 -0.0000 0.0000 - 3 -0.0000 -0.0000 -0.0000 + 1 0.0000 0.4211 -0.0000 + 2 0.7472 -0.0000 0.0000 + 3 -0.0000 -0.0000 0.0000 Imaginary part: 1 2 3 - 1 0.0000 -0.0365 0.0000 - 2 -0.0802 0.0000 -0.0000 - 3 0.0000 0.0000 0.0000 - average: 2.191701318067237E-009 + I 2.246783882146808E-009 - - Exiting AOResponse driver routine - Stepsize : 1.040735578395793E-002 + 1 0.0000 0.0364 -0.0000 + 2 0.0803 -0.0000 0.0000 + 3 -0.0000 -0.0000 0.0000 - 1593.06 REAL 0.835643 - 1593.06 IMAGINARY 0.000309 - 1593.06 TOTAL 0.835952 + ------------------------------------------ + average: 0.00000 + I 0.00000 + + Exiting AOResponse driver routine + Stepsize : 1.040735582661217E-002 + + 1593.06 REAL 0.905025 + 1593.06 IMAGINARY 0.000334 + 1593.06 TOTAL 0.905359 Writing mini: ./h2o_raman_3.raman_0007-0009_nblock @@ -4163,9 +9182,9 @@ Writing modecounter= 1 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -4191,7 +9210,7 @@ Writing modecounter= 1 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. @@ -4203,262 +9222,976 @@ Writing modecounter= 1 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 20.9 - Time prior to 1st pass: 20.9 + Time after variat. SCF: 127.3 + Time prior to 1st pass: 127.3 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411706745 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000447668 + Grid integrated density: 10.000000446755 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13066950 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136068 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660601715 -8.55D+01 8.74D-05 1.03D-04 21.0 - Grid integrated density: 10.000000446923 + d= 0,ls=0.0,diis 1 -76.4660586032 -8.55D+01 8.94D-05 1.09D-04 127.8 + Grid integrated density: 10.000000446000 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660642785 -4.11D-06 3.95D-05 4.93D-05 21.1 - Grid integrated density: 10.000000447502 + d= 0,ls=0.0,diis 2 -76.4660629339 -4.33D-06 4.05D-05 5.18D-05 128.4 + Grid integrated density: 10.000000446592 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660648942 -6.16D-07 1.99D-05 4.30D-05 21.2 - Grid integrated density: 10.000000447189 + d= 0,ls=0.0,diis 3 -76.4660635720 -6.38D-07 2.04D-05 4.53D-05 129.1 + Grid integrated density: 10.000000446272 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660684342 -3.54D-06 1.07D-06 8.16D-08 21.2 - Grid integrated density: 10.000000447198 + d= 0,ls=0.0,diis 4 -76.4660673084 -3.74D-06 1.08D-06 8.34D-08 129.6 + Grid integrated density: 10.000000446281 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660684416 -7.40D-09 1.42D-07 1.79D-09 21.3 + d= 0,ls=0.0,diis 5 -76.4660673159 -7.56D-09 1.45D-07 1.87D-09 130.2 - Total DFT energy = -76.466068441629 - One electron energy = -122.699711950809 - Coulomb energy = 46.514738372170 - Exchange-Corr. energy = -9.308566845543 - Nuclear repulsion energy = 9.027471982553 + Total DFT energy = -76.466067315931 + One electron energy = -122.698324936672 + Coulomb energy = 46.514054101835 + Exchange-Corr. energy = -9.308488655919 + Nuclear repulsion energy = 9.026692174825 - Numeric. integr. density = 10.000000447198 + Numeric. integr. density = 10.000000446281 - Total iterative time = 0.4s + Total iterative time = 2.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878236D+01 - MO Center= 1.1D-09, -4.7D-19, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878237D+01 + MO Center= 1.2D-09, 8.3D-16, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.973940 1 O s + 1 0.973938 1 O s 3 0.050588 1 O s - Vector 2 Occ=2.000000D+00 E=-9.297151D-01 - MO Center= 1.1D-08, -3.5D-16, -8.3D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.296812D-01 + MO Center= 1.1D-08, -4.3D-14, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.483050 1 O s 4 0.282632 1 O s + 2 0.483061 1 O s 4 0.282675 1 O s + 3 0.143327 1 O s 47 0.093893 2 H s + 70 0.093893 3 H s 11 -0.081783 1 O pz + 48 0.078210 2 H s 71 0.078210 3 H s + 8 -0.069239 1 O pz 5 0.034094 1 O s - Vector 3 Occ=2.000000D+00 E=-4.824867D-01 - MO Center= -1.4D-08, 6.6D-17, -9.7D-02, r^2= 7.9D-01 + Vector 3 Occ=2.000000D+00 E=-4.824587D-01 + MO Center= -1.5D-08, -2.6D-13, -9.7D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.325655 1 O px 6 0.300689 1 O px - 48 0.224764 2 H s 71 -0.224764 3 H s + 9 0.325666 1 O px 6 0.300682 1 O px + 48 0.224732 2 H s 71 -0.224732 3 H s + 47 0.146900 2 H s 70 -0.146900 3 H s + 12 0.145857 1 O px 49 0.052321 2 H s + 72 -0.052321 3 H s - Vector 4 Occ=2.000000D+00 E=-3.466576D-01 - MO Center= -2.4D-09, 2.0D-15, 1.8D-01, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.466526D-01 + MO Center= -2.5D-09, 7.2D-13, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359396 1 O pz 4 0.344066 1 O s - 8 0.319865 1 O pz 14 0.206641 1 O pz - 2 0.199838 1 O s 48 -0.175242 2 H s - 71 -0.175242 3 H s + 11 0.359395 1 O pz 4 0.344039 1 O s + 8 0.319861 1 O pz 14 0.206654 1 O pz + 2 0.199829 1 O s 48 -0.175237 2 H s + 71 -0.175237 3 H s 5 0.102287 1 O s + 47 -0.086792 2 H s 70 -0.086792 3 H s - Vector 5 Occ=2.000000D+00 E=-2.692818D-01 - MO Center= 1.7D-09, -1.7D-15, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.692753D-01 + MO Center= 1.7D-09, -2.5D-12, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428318 1 O py 7 0.365110 1 O py - 13 0.324945 1 O py + 10 0.428320 1 O py 7 0.365111 1 O py + 13 0.324958 1 O py 16 0.054830 1 O py + 55 0.031046 2 H py 78 0.031046 3 H py - Vector 6 Occ=0.000000D+00 E=-3.282321D-02 - MO Center= -7.7D-08, 1.3D-15, -7.7D-01, r^2= 7.2D+00 + Vector 6 Occ=0.000000D+00 E=-3.283332D-02 + MO Center= -7.9D-08, 2.0D-11, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.472257 1 O s 50 -0.459308 2 H s - 73 -0.459308 3 H s 4 0.363757 1 O s - 49 -0.352192 2 H s 72 -0.352192 3 H s - 14 -0.192326 1 O pz 2 0.151765 1 O s + 5 0.472060 1 O s 50 -0.459228 2 H s + 73 -0.459228 3 H s 4 0.363704 1 O s + 49 -0.352156 2 H s 72 -0.352156 3 H s + 14 -0.192339 1 O pz 2 0.151783 1 O s + 48 -0.145389 2 H s 71 -0.145389 3 H s - Vector 7 Occ=0.000000D+00 E= 1.487497D-02 - MO Center= 1.2D-07, 2.3D-15, -7.7D-01, r^2= 1.4D+01 + Vector 7 Occ=0.000000D+00 E= 1.486986D-02 + MO Center= 1.1D-07, 7.5D-12, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.612518 2 H s 73 -2.612518 3 H s - 49 0.797330 2 H s 72 -0.797330 3 H s - 15 -0.641569 1 O px 12 -0.340066 1 O px - 48 0.158038 2 H s 71 -0.158038 3 H s + 50 2.612068 2 H s 73 -2.612068 3 H s + 49 0.797171 2 H s 72 -0.797171 3 H s + 15 -0.641481 1 O px 12 -0.340027 1 O px + 48 0.158019 2 H s 71 -0.158019 3 H s + 9 -0.129285 1 O px 59 0.100253 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.560843D-02 - MO Center= -3.3D-07, 7.8D-15, -7.6D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.560034D-02 + MO Center= -2.5D-07, -1.5D-11, -7.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.360783 1 O s 49 -2.105091 2 H s - 72 -2.105092 3 H s 4 1.356169 1 O s - 17 -1.120187 1 O pz 50 -1.024247 2 H s - 73 -1.024247 3 H s 57 0.687002 2 H px - 80 -0.687002 3 H px 59 -0.543262 2 H pz + 5 5.360102 1 O s 49 -2.104648 2 H s + 72 -2.104648 3 H s 4 1.355912 1 O s + 17 -1.119907 1 O pz 50 -1.024290 2 H s + 73 -1.024290 3 H s 57 0.687022 2 H px + 80 -0.687022 3 H px 59 -0.543276 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.425704D-02 - MO Center= -1.5D-08, -5.7D-15, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.425836D-02 + MO Center= -1.5D-08, 1.7D-11, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.489325 1 O py 58 -0.305363 2 H py - 81 -0.305363 3 H py + 16 1.489218 1 O py 58 -0.305272 2 H py + 81 -0.305272 3 H py 10 -0.144287 1 O py + 7 -0.134105 1 O py 29 -0.134427 1 O d -1 + 13 -0.065515 1 O py 65 0.044625 2 H d -2 + 88 -0.044625 3 H d -2 66 -0.030537 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.868922D-02 - MO Center= -1.8D-06, -4.7D-15, 1.6D-01, r^2= 8.1D+00 + Vector 10 Occ=0.000000D+00 E= 9.868513D-02 + MO Center= -1.4D-06, 1.7D-12, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.468470 1 O pz 49 0.602145 2 H s - 72 0.602138 3 H s 50 -0.352218 2 H s - 73 -0.352227 3 H s 59 -0.298170 2 H pz - 82 -0.298173 3 H pz 57 0.273802 2 H px - 80 -0.273805 3 H px 4 0.245498 1 O s + 17 1.468652 1 O pz 49 0.602918 2 H s + 72 0.602912 3 H s 50 -0.352007 2 H s + 73 -0.352014 3 H s 59 -0.297890 2 H pz + 82 -0.297892 3 H pz 57 0.273584 2 H px + 80 -0.273586 3 H px 4 0.244965 1 O s - Vector 11 Occ=0.000000D+00 E= 9.990723D-02 - MO Center= 2.0D-06, -3.6D-16, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 9.988693D-02 + MO Center= 1.6D-06, 9.6D-12, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.881804 2 H s 73 -2.881803 3 H s - 49 2.074566 2 H s 72 -2.074568 3 H s - 15 -1.534984 1 O px 57 -0.916437 2 H px - 80 -0.916436 3 H px 59 0.901467 2 H pz - 82 -0.901466 3 H pz 12 -0.532969 1 O px + 50 2.881304 2 H s 73 -2.881303 3 H s + 49 2.073416 2 H s 72 -2.073417 3 H s + 15 -1.534319 1 O px 57 -0.916253 2 H px + 80 -0.916252 3 H px 59 0.901246 2 H pz + 82 -0.901245 3 H pz 12 -0.532634 1 O px - Vector 12 Occ=0.000000D+00 E= 1.475842D-01 - MO Center= -1.6D-08, -2.1D-14, 6.4D-01, r^2= 8.8D+00 + Vector 12 Occ=0.000000D+00 E= 1.475803D-01 + MO Center= -3.7D-08, -1.7D-12, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.213294 1 O px 49 -2.851208 2 H s - 72 2.851208 3 H s 50 -2.161582 2 H s - 73 2.161582 3 H s 12 1.380992 1 O px - 48 -0.932206 2 H s 71 0.932206 3 H s - 31 0.575183 1 O d 1 + 15 3.213443 1 O px 49 -2.851586 2 H s + 72 2.851586 3 H s 50 -2.161840 2 H s + 73 2.161840 3 H s 12 1.380796 1 O px + 48 -0.932022 2 H s 71 0.932022 3 H s + 31 0.575089 1 O d 1 54 0.145086 2 H px - Vector 13 Occ=0.000000D+00 E= 1.677142D-01 - MO Center= 4.8D-08, 3.0D-15, -1.8D-01, r^2= 6.3D+00 + Vector 13 Occ=0.000000D+00 E= 1.677076D-01 + MO Center= -7.1D-09, -2.1D-12, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.441076 1 O s 49 -1.642323 2 H s - 72 -1.642324 3 H s 59 -0.988853 2 H pz - 82 -0.988853 3 H pz 57 -0.603976 2 H px - 80 0.603976 3 H px 17 0.459668 1 O pz - 4 0.436458 1 O s 30 -0.423490 1 O d 0 + 5 3.441126 1 O s 49 -1.642211 2 H s + 72 -1.642211 3 H s 59 -0.988879 2 H pz + 82 -0.988879 3 H pz 57 -0.603800 2 H px + 80 0.603800 3 H px 17 0.459702 1 O pz + 4 0.436320 1 O s 30 -0.423478 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.909067D-01 - MO Center= -3.8D-08, 1.8D-14, -5.1D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.909029D-01 + MO Center= -4.2D-08, 2.8D-12, -5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.575049 2 H py 81 -1.575049 3 H py - 28 -0.469428 1 O d -2 55 0.227376 2 H py - 78 -0.227376 3 H py 65 -0.184073 2 H d -2 - 88 -0.184073 3 H d -2 66 0.166287 2 H d -1 - 89 -0.166287 3 H d -1 + 58 1.574888 2 H py 81 -1.574888 3 H py + 28 -0.469374 1 O d -2 55 0.227306 2 H py + 78 -0.227306 3 H py 65 -0.184048 2 H d -2 + 88 -0.184048 3 H d -2 66 0.166269 2 H d -1 + 89 -0.166269 3 H d -1 41 0.071617 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.136237D-01 - MO Center= 3.4D-08, -7.4D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.136186D-01 + MO Center= 3.7D-08, 7.5D-11, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.980111 1 O py 58 -1.716389 2 H py - 81 -1.716389 3 H py 13 1.474191 1 O py - 29 -0.393665 1 O d -1 55 -0.267899 2 H py - 78 -0.267899 3 H py 65 0.245787 2 H d -2 - 88 -0.245787 3 H d -2 + 16 1.980020 1 O py 58 -1.716259 2 H py + 81 -1.716259 3 H py 13 1.473865 1 O py + 29 -0.393624 1 O d -1 55 -0.267811 2 H py + 78 -0.267811 3 H py 65 0.245760 2 H d -2 + 88 -0.245760 3 H d -2 66 -0.131410 2 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.154110D-01 - MO Center= 1.4D-09, 7.3D-14, 2.4D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.154042D-01 + MO Center= 7.7D-09, -8.5D-11, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.595151 1 O s 49 -3.859506 2 H s - 72 -3.859505 3 H s 17 -2.512160 1 O pz - 14 -1.990532 1 O pz 4 1.466762 1 O s - 48 -1.067108 2 H s 71 -1.067108 3 H s - 59 0.622433 2 H pz 82 0.622433 3 H pz + 5 7.595490 1 O s 49 -3.859636 2 H s + 72 -3.859636 3 H s 17 -2.512132 1 O pz + 14 -1.990271 1 O pz 4 1.466600 1 O s + 48 -1.066860 2 H s 71 -1.066860 3 H s + 59 0.622172 2 H pz 82 0.622172 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.077189D-01 - MO Center= -1.2D-07, 3.5D-15, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.077127D-01 + MO Center= -5.1D-08, -3.4D-12, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 3.998104 2 H px 80 3.998105 3 H px - 15 -3.406532 1 O px 49 -3.095158 2 H s - 72 3.095160 3 H s 59 1.753382 2 H pz - 82 -1.753381 3 H pz 12 -1.192384 1 O px - 50 0.824269 2 H s 73 -0.824269 3 H s + 57 3.997398 2 H px 80 3.997398 3 H px + 15 -3.406204 1 O px 49 -3.093776 2 H s + 72 3.093777 3 H s 59 1.753152 2 H pz + 82 -1.753151 3 H pz 12 -1.192238 1 O px + 50 0.824009 2 H s 73 -0.824009 3 H s - Vector 18 Occ=0.000000D+00 E= 3.119047D-01 - MO Center= -2.4D-06, 1.2D-16, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.118853D-01 + MO Center= -9.5D-07, 1.1D-12, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.655942 1 O s 49 -4.839478 2 H s - 72 -4.839490 3 H s 4 4.120160 1 O s - 57 2.083481 2 H px 80 -2.083484 3 H px - 59 -1.787810 2 H pz 82 -1.787815 3 H pz - 50 -0.750680 2 H s 73 -0.750684 3 H s + 5 8.654531 1 O s 49 -4.838503 2 H s + 72 -4.838506 3 H s 4 4.119749 1 O s + 57 2.083412 2 H px 80 -2.083413 3 H px + 59 -1.787736 2 H pz 82 -1.787738 3 H pz + 50 -0.750650 2 H s 73 -0.750651 3 H s - Vector 19 Occ=0.000000D+00 E= 3.237070D-01 - MO Center= 2.4D-06, -5.6D-16, -9.1D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.236827D-01 + MO Center= 9.8D-07, 7.1D-13, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.704420 2 H s 72 -7.704412 3 H s - 57 -2.976237 2 H px 80 -2.976234 3 H px - 59 2.150959 2 H pz 82 -2.150956 3 H pz - 50 2.005894 2 H s 73 -2.005893 3 H s - 15 -1.947021 1 O px 12 -1.650180 1 O px + 49 7.701976 2 H s 72 -7.701973 3 H s + 57 -2.975616 2 H px 80 -2.975615 3 H px + 59 2.150806 2 H pz 82 -2.150805 3 H pz + 50 2.005694 2 H s 73 -2.005694 3 H s + 15 -1.946795 1 O px 12 -1.650017 1 O px - Vector 20 Occ=0.000000D+00 E= 4.553522D-01 - MO Center= 2.0D-08, -3.0D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.553545D-01 + MO Center= -1.8D-08, 2.9D-12, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.636276 2 H s 72 -9.636276 3 H s - 12 -3.599098 1 O px 15 -3.036061 1 O px - 57 -2.463419 2 H px 80 -2.463419 3 H px - 31 -1.944845 1 O d 1 48 1.887584 2 H s - 71 -1.887584 3 H s 50 1.499607 2 H s + 49 9.635511 2 H s 72 -9.635512 3 H s + 12 -3.598457 1 O px 15 -3.036175 1 O px + 57 -2.463458 2 H px 80 -2.463458 3 H px + 31 -1.944490 1 O d 1 48 1.886836 2 H s + 71 -1.886836 3 H s 50 1.499602 2 H s - Vector 21 Occ=0.000000D+00 E= 4.946303D-01 - MO Center= -3.0D-08, 3.3D-15, -6.5D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.946214D-01 + MO Center= -1.2D-08, -5.6D-13, -6.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.974115 1 O s 49 -4.449486 2 H s - 72 -4.449485 3 H s 4 1.558048 1 O s - 32 1.185847 1 O d 2 59 -1.129896 2 H pz - 82 -1.129896 3 H pz 17 -0.936580 1 O pz - 30 -0.900661 1 O d 0 14 0.873038 1 O pz + 5 6.974737 1 O s 49 -4.449948 2 H s + 72 -4.449948 3 H s 4 1.557720 1 O s + 32 1.185644 1 O d 2 59 -1.130086 2 H pz + 82 -1.130086 3 H pz 17 -0.936727 1 O pz + 30 -0.900700 1 O d 0 14 0.873139 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450087D-01 - MO Center= -2.0D-08, -6.7D-16, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.450073D-01 + MO Center= -6.8D-09, 3.8D-12, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.178110 1 O s 49 -2.017107 2 H s - 72 -2.017107 3 H s 14 -1.957662 1 O pz - 17 -1.895055 1 O pz 30 1.610433 1 O d 0 - 4 1.012703 1 O s 59 1.002172 2 H pz - 82 1.002172 3 H pz 57 0.620055 2 H px + 5 3.179070 1 O s 49 -2.017746 2 H s + 72 -2.017746 3 H s 14 -1.957709 1 O pz + 17 -1.895143 1 O pz 30 1.610448 1 O d 0 + 4 1.013250 1 O s 59 1.001955 2 H pz + 82 1.001955 3 H pz 57 0.620260 2 H px + + Vector 23 Occ=0.000000D+00 E= 5.664920D-01 + MO Center= -2.1D-08, 3.6D-13, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.537320 1 O py 13 1.341085 1 O py + 29 -1.347522 1 O d -1 58 -1.341310 2 H py + 81 -1.341310 3 H py 66 -0.382567 2 H d -1 + 89 -0.382566 3 H d -1 55 -0.311904 2 H py + 78 -0.311904 3 H py 65 0.191999 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681475D-01 + MO Center= 9.1D-09, -4.6D-12, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.934457 1 O d -2 58 -1.701986 2 H py + 81 1.701986 3 H py 65 0.574373 2 H d -2 + 88 0.574373 3 H d -2 55 -0.483329 2 H py + 78 0.483329 3 H py 66 -0.413877 2 H d -1 + 89 0.413877 3 H d -1 41 -0.215493 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.568709D-01 + MO Center= -2.6D-09, -1.1D-12, -9.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.528638 1 O s 48 2.186592 2 H s + 71 2.186592 3 H s 49 -2.093960 2 H s + 72 -2.093960 3 H s 32 -1.241263 1 O d 2 + 4 -1.223998 1 O s 17 -0.682395 1 O pz + 30 0.660686 1 O d 0 57 0.656419 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.874309D-01 + MO Center= 9.0D-09, -1.9D-11, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.928277 1 O py 58 -1.521654 2 H py + 81 -1.521654 3 H py 29 -1.304321 1 O d -1 + 65 0.963337 2 H d -2 88 -0.963337 3 H d -2 + 16 0.829578 1 O py 55 -0.574000 2 H py + 78 -0.574000 3 H py 10 -0.440563 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.030778D-01 + MO Center= -1.8D-08, 1.5D-11, 6.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.805700 1 O s 4 8.723237 1 O s + 14 -6.336215 1 O pz 49 -5.741135 2 H s + 72 -5.741134 3 H s 48 -4.395551 2 H s + 71 -4.395551 3 H s 54 1.465800 2 H px + 77 -1.465800 3 H px 17 -1.292232 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.369082D-01 + MO Center= -3.3D-08, -5.5D-12, -7.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.149017 2 H s 71 -2.149017 3 H s + 49 -2.086072 2 H s 72 2.086073 3 H s + 31 -1.722127 1 O d 1 12 -0.965828 1 O px + 59 -0.738092 2 H pz 82 0.738092 3 H pz + 57 0.456105 2 H px 80 0.456105 3 H px + + Vector 29 Occ=0.000000D+00 E= 7.372395D-01 + MO Center= -6.8D-09, 1.3D-12, -4.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.284729 1 O py 29 0.743874 1 O d -1 + 66 -0.646527 2 H d -1 89 -0.646527 3 H d -1 + 10 -0.387163 1 O py 65 -0.351921 2 H d -2 + 88 0.351921 3 H d -2 58 -0.307902 2 H py + 81 -0.307901 3 H py 7 -0.154344 1 O py + + Vector 30 Occ=0.000000D+00 E= 7.683199D-01 + MO Center= -5.3D-08, 2.9D-11, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911376 2 H d -1 89 -0.911376 3 H d -1 + 58 0.638546 2 H py 81 -0.638546 3 H py + 65 -0.461110 2 H d -2 88 -0.461110 3 H d -2 + 28 -0.202590 1 O d -2 23 -0.111290 1 O d -2 + 41 0.039963 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.894299D-01 + MO Center= -1.3D-08, -2.6D-11, -6.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.765057 1 O px 15 3.184155 1 O px + 49 -3.074913 2 H s 72 3.074914 3 H s + 59 -2.801971 2 H pz 82 2.801971 3 H pz + 48 -2.121091 2 H s 71 2.121091 3 H s + 57 -1.474528 2 H px 80 -1.474527 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.933717D-01 + MO Center= 1.5D-08, -3.5D-13, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.255533 1 O s 49 -2.647475 2 H s + 72 -2.647474 3 H s 48 2.202825 2 H s + 71 2.202826 3 H s 32 -1.669766 1 O d 2 + 30 -1.097724 1 O d 0 57 1.052782 2 H px + 80 -1.052782 3 H px 14 0.897893 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.570812D-01 + MO Center= -1.0D-06, 4.0D-13, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.663552 1 O s 5 4.796268 1 O s + 49 -4.215907 2 H s 72 -4.215914 3 H s + 59 -1.918945 2 H pz 82 -1.918946 3 H pz + 57 1.849859 2 H px 80 -1.849863 3 H px + 14 1.242023 1 O pz 68 -1.104541 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.639241D-01 + MO Center= 1.0D-06, -6.5D-13, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.813704 2 H s 72 -7.813699 3 H s + 57 -3.847638 2 H px 80 -3.847637 3 H px + 31 2.124625 1 O d 1 48 -1.788888 2 H s + 71 1.788887 3 H s 12 1.299378 1 O px + 69 1.281620 2 H d 2 92 -1.281619 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.848234D-01 + MO Center= 1.4D-08, -3.2D-12, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.801142 2 H d -1 89 0.801142 3 H d -1 + 29 -0.676761 1 O d -1 13 -0.574175 1 O py + 65 -0.500722 2 H d -2 88 0.500722 3 H d -2 + 58 0.469798 2 H py 81 0.469798 3 H py + 10 -0.419830 1 O py 16 -0.402019 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.717355D-01 + MO Center= -9.5D-10, 4.3D-13, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.672428 1 O d 1 48 -1.479296 2 H s + 71 1.479296 3 H s 49 1.340473 2 H s + 72 -1.340473 3 H s 68 -1.026949 2 H d 1 + 91 -1.026949 3 H d 1 67 0.964918 2 H d 0 + 90 -0.964918 3 H d 0 12 -0.417759 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.017781D+00 + MO Center= -5.8D-08, -3.0D-12, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.395352 1 O s 48 -1.133399 2 H s + 71 -1.133398 3 H s 69 1.016597 2 H d 2 + 92 1.016597 3 H d 2 67 -0.828795 2 H d 0 + 90 -0.828795 3 H d 0 5 0.818296 1 O s + 57 -0.635980 2 H px 80 0.635981 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.030831D+00 + MO Center= 5.4D-09, -1.4D-11, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.327412 2 H d -2 88 -1.327412 3 H d -2 + 28 1.226212 1 O d -2 66 -0.668264 2 H d -1 + 89 0.668264 3 H d -1 58 0.425601 2 H py + 81 -0.425601 3 H py 55 -0.093765 2 H py + 78 0.093765 3 H py 23 -0.066715 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.084966D+00 + MO Center= 5.4D-08, 5.7D-12, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.628324 1 O px 49 -10.550344 2 H s + 72 10.550344 3 H s 48 -8.509354 2 H s + 71 8.509354 3 H s 31 4.904763 1 O d 1 + 57 2.586238 2 H px 80 2.586238 3 H px + 15 2.233884 1 O px 54 1.674777 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.287108D+00 + MO Center= -1.3D-07, -4.9D-12, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.739316 1 O d -2 55 -2.157324 2 H py + 78 2.157325 3 H py 58 -1.299326 2 H py + 81 1.299326 3 H py 66 -1.037923 2 H d -1 + 89 1.037924 3 H d -1 65 0.859075 2 H d -2 + 88 0.859076 3 H d -2 41 -0.315853 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.320330D+00 + MO Center= 1.7D-09, -6.4D-12, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.119297 1 O pz 30 -2.711925 1 O d 0 + 4 2.262499 1 O s 56 -2.104748 2 H pz + 79 -2.104748 3 H pz 32 2.023424 1 O d 2 + 5 1.821104 1 O s 49 -1.437878 2 H s + 72 -1.437878 3 H s 54 -1.216488 2 H px + + Vector 42 Occ=0.000000D+00 E= 1.341659D+00 + MO Center= 1.3D-07, 6.7D-12, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.146045 1 O py 55 -2.197704 2 H py + 78 -2.197703 3 H py 29 -2.090134 1 O d -1 + 58 -1.381365 2 H py 81 -1.381364 3 H py + 65 1.123912 2 H d -2 88 -1.123912 3 H d -2 + 16 0.852972 1 O py 66 -0.802042 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.532188D+00 + MO Center= 5.1D-09, -2.3D-12, -1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.180504 1 O s 5 9.554332 1 O s + 49 -6.916459 2 H s 72 -6.916458 3 H s + 14 -6.143654 1 O pz 48 -5.699352 2 H s + 71 -5.699351 3 H s 54 2.801520 2 H px + 77 -2.801520 3 H px 17 -1.523186 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.572977D+00 + MO Center= -2.3D-08, -6.6D-14, -5.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.450158 1 O px 48 -3.950994 2 H s + 71 3.950994 3 H s 49 -2.859362 2 H s + 72 2.859362 3 H s 56 -2.534077 2 H pz + 79 2.534077 3 H pz 15 2.081215 1 O px + 59 -2.071893 2 H pz 82 2.071893 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.674917D+00 + MO Center= -2.3D-07, -8.3D-13, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.228813 2 H s 72 -4.228814 3 H s + 12 4.064512 1 O px 48 -2.555460 2 H s + 71 2.555460 3 H s 31 2.029035 1 O d 1 + 57 -1.958894 2 H px 80 -1.958894 3 H px + 54 -1.680942 2 H px 77 -1.680942 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.793122D+00 + MO Center= 1.7D-07, -7.4D-13, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.340776 2 H s 72 -1.340775 3 H s + 5 1.294385 1 O s 14 1.101189 1 O pz + 2 0.926873 1 O s 4 0.873252 1 O s + 48 0.762276 2 H s 71 0.762274 3 H s + 68 -0.714197 2 H d 1 91 0.714197 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.927403D+00 + MO Center= 2.1D-08, 1.6D-12, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.992397 1 O d -1 40 0.724238 1 O f -3 + 29 -0.628056 1 O d -1 16 0.363680 1 O py + 65 -0.278442 2 H d -2 88 0.278442 3 H d -2 + 58 -0.208195 2 H py 81 -0.208196 3 H py + 13 -0.196451 1 O py 66 0.079527 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.980979D+00 + MO Center= -2.3D-08, 5.9D-13, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.886608 1 O f -2 23 0.880611 1 O d -2 + 28 -0.852085 1 O d -2 65 0.257011 2 H d -2 + 88 0.257011 3 H d -2 66 -0.211477 2 H d -1 + 89 0.211476 3 H d -1 58 0.153505 2 H py + 81 -0.153505 3 H py 55 0.131197 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.008074D+00 + MO Center= -5.2D-09, -3.4D-13, 2.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.352490 1 O s 48 -6.050488 2 H s + 71 -6.050487 3 H s 14 -4.256582 1 O pz + 5 1.564343 1 O s 32 1.155760 1 O d 2 + 54 1.154508 2 H px 77 -1.154508 3 H px + 56 -1.094719 2 H pz 79 -1.094719 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.059750D+00 + MO Center= 2.6D-08, 2.0D-12, 3.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.669109 1 O s 5 4.759849 1 O s + 49 -3.896641 2 H s 72 -3.896641 3 H s + 14 -3.334401 1 O pz 48 -3.028896 2 H s + 71 -3.028896 3 H s 54 2.291007 2 H px + 77 -2.291007 3 H px 57 1.277227 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.104705D+00 + MO Center= -6.9D-10, -4.1D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.289631 1 O f -1 29 -1.094600 1 O d -1 + 13 0.825534 1 O py 55 -0.504761 2 H py + 78 -0.504761 3 H py 65 0.381181 2 H d -2 + 88 -0.381181 3 H d -2 66 0.375949 2 H d -1 + 89 0.375949 3 H d -1 40 -0.201085 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.115807D+00 + MO Center= -8.8D-08, 2.5D-13, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.008135 2 H s 72 -4.008134 3 H s + 31 2.002921 1 O d 1 54 -1.725223 2 H px + 77 -1.725221 3 H px 57 -1.652404 2 H px + 80 -1.652404 3 H px 9 -1.190202 1 O px + 56 1.146564 2 H pz 79 -1.146563 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.159829D+00 + MO Center= 1.1D-07, -7.8D-13, 9.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.377788 1 O s 48 -8.334792 2 H s + 71 -8.334790 3 H s 14 -5.895223 1 O pz + 32 2.092707 1 O d 2 5 2.016989 1 O s + 54 1.728131 2 H px 77 -1.728132 3 H px + 56 -1.234817 2 H pz 79 -1.234817 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.369829D+00 + MO Center= 8.1D-09, -9.4D-13, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.539701 1 O px 48 -11.414957 2 H s + 71 11.414958 3 H s 49 -8.173295 2 H s + 72 8.173295 3 H s 31 4.028633 1 O d 1 + 56 -2.474231 2 H pz 79 2.474231 3 H pz + 54 2.204000 2 H px 77 2.204000 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.375481D+00 + MO Center= -3.3D-09, -1.3D-12, 5.5D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.740853 1 O py 55 -2.400542 2 H py + 78 -2.400542 3 H py 40 1.488085 1 O f -3 + 29 -1.326655 1 O d -1 24 -1.058113 1 O d -1 + 58 -0.928704 2 H py 81 -0.928704 3 H py + 65 0.761041 2 H d -2 88 -0.761041 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.409357D+00 + MO Center= -1.9D-08, 1.0D-13, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.678906 1 O s 14 2.786370 1 O pz + 56 -2.344915 2 H pz 79 -2.344915 3 H pz + 30 -1.695011 1 O d 0 48 -1.152897 2 H s + 71 -1.152897 3 H s 25 -1.144458 1 O d 0 + 27 1.027528 1 O d 2 59 -0.955456 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.504100D+00 + MO Center= 1.3D-08, -4.5D-13, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.471684 2 H s 71 -4.471685 3 H s + 54 -2.678477 2 H px 77 -2.678477 3 H px + 31 -2.192037 1 O d 1 44 1.892798 1 O f 1 + 49 1.363085 2 H s 72 -1.363085 3 H s + 67 -1.112851 2 H d 0 90 1.112851 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.547454D+00 + MO Center= -1.1D-08, 7.3D-13, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.646509 2 H py 78 -2.646509 3 H py + 28 -1.966003 1 O d -2 41 1.698157 1 O f -2 + 23 -1.328004 1 O d -2 65 -0.919662 2 H d -2 + 88 -0.919662 3 H d -2 58 0.895540 2 H py + 81 -0.895540 3 H py 66 0.719954 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.222601D+00 + MO Center= -1.8D-07, 4.9D-13, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.909562 2 H s 71 -1.909561 3 H s + 12 -1.567040 1 O px 49 -1.079091 2 H s + 72 1.079091 3 H s 47 -0.956829 2 H s + 70 0.956829 3 H s 56 0.776032 2 H pz + 79 -0.776031 3 H pz 44 -0.707914 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.314736D+00 + MO Center= 1.6D-07, -1.4D-15, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.910515 1 O s 49 -1.176838 2 H s + 72 -1.176838 3 H s 47 -1.007476 2 H s + 70 -1.007476 3 H s 45 -0.854593 1 O f 2 + 32 0.736242 1 O d 2 30 -0.712186 1 O d 0 + 43 0.579547 1 O f 0 56 -0.544597 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.536690D+00 + MO Center= 1.8D-08, 3.0D-13, -9.2D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.012917 1 O py 7 1.000579 1 O py + 61 -0.338365 2 H d -1 84 -0.338365 3 H d -1 + 60 0.318062 2 H d -2 83 -0.318062 3 H d -2 + 65 -0.280108 2 H d -2 88 0.280108 3 H d -2 + 16 -0.244563 1 O py 66 0.238791 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.638573D+00 + MO Center= -5.2D-08, -9.7D-14, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.624633 2 H d -1 84 -0.624633 3 H d -1 + 60 0.451703 2 H d -2 83 0.451703 3 H d -2 + 65 -0.412599 2 H d -2 88 -0.412599 3 H d -2 + 52 -0.294331 2 H py 75 0.294331 3 H py + 66 -0.272765 2 H d -1 89 0.272765 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.789878D+00 + MO Center= -1.9D-07, 2.6D-12, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.327937 1 O s 14 -1.813789 1 O pz + 48 -1.175682 2 H s 71 -1.175682 3 H s + 54 1.094061 2 H px 77 -1.094061 3 H px + 5 1.027725 1 O s 30 0.844325 1 O d 0 + 49 -0.770744 2 H s 72 -0.770744 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.859704D+00 + MO Center= 1.4D-07, 8.9D-13, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.688943 1 O px 48 -1.900809 2 H s + 71 1.900809 3 H s 31 1.427764 1 O d 1 + 54 -1.109627 2 H px 77 -1.109627 3 H px + 57 -0.936454 2 H px 80 -0.936454 3 H px + 49 0.893102 2 H s 72 -0.893103 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.909100D+00 + MO Center= -3.4D-08, -6.9D-12, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.605099 1 O py 55 -1.049590 2 H py + 78 -1.049590 3 H py 29 -0.668563 1 O d -1 + 52 0.605541 2 H py 75 0.605541 3 H py + 60 0.555700 2 H d -2 83 -0.555700 3 H d -2 + 42 0.540437 1 O f -1 61 0.473067 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.988406D+00 + MO Center= 6.6D-08, 9.1D-13, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.639819 2 H py 78 -1.639819 3 H py + 28 -1.218019 1 O d -2 52 -0.885434 2 H py + 75 0.885434 3 H py 66 0.495259 2 H d -1 + 89 -0.495259 3 H d -1 60 -0.467964 2 H d -2 + 83 -0.467964 3 H d -2 23 -0.291941 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 3.998476D+00 + MO Center= -2.4D-08, 6.1D-11, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.155819 1 O py 55 -1.541224 2 H py + 78 -1.541224 3 H py 29 -0.861348 1 O d -1 + 52 0.760812 2 H py 75 0.760812 3 H py + 61 -0.584714 2 H d -1 84 -0.584714 3 H d -1 + 10 0.460957 1 O py 65 0.457833 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.010655D+00 + MO Center= 7.1D-08, -5.9D-11, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.725099 1 O s 56 -2.325430 2 H pz + 79 -2.325429 3 H pz 14 1.643257 1 O pz + 30 -1.518094 1 O d 0 48 -1.233650 2 H s + 71 -1.233649 3 H s 5 1.217190 1 O s + 32 1.125089 1 O d 2 49 -1.126865 2 H s + + Vector 69 Occ=0.000000D+00 E= 4.058316D+00 + MO Center= -1.2D-07, 5.6D-13, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.915051 1 O px 48 -3.247332 2 H s + 71 3.247332 3 H s 49 -2.550571 2 H s + 72 2.550572 3 H s 56 -1.975065 2 H pz + 79 1.975065 3 H pz 9 1.332293 1 O px + 59 -0.943537 2 H pz 82 0.943537 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.196830D+00 + MO Center= -3.0D-08, 4.5D-14, -2.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.354277 1 O s 5 4.527615 1 O s + 48 -3.894190 2 H s 71 -3.894189 3 H s + 49 -3.714475 2 H s 72 -3.714474 3 H s + 14 -3.004032 1 O pz 54 2.519383 2 H px + 77 -2.519383 3 H px 11 -1.950155 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.329909D+00 + MO Center= -9.5D-09, -1.9D-12, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.883438 1 O px 48 -3.109381 2 H s + 71 3.109382 3 H s 31 1.630390 1 O d 1 + 56 -0.882263 2 H pz 79 0.882264 3 H pz + 54 -0.771797 2 H px 77 -0.771796 3 H px + 51 0.746877 2 H px 74 0.746876 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.685205D+00 + MO Center= -1.2D-07, 3.2D-12, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.712867 1 O d -2 55 -1.623314 2 H py + 78 1.623314 3 H py 41 -1.319774 1 O f -2 + 28 0.848019 1 O d -2 60 0.850846 2 H d -2 + 83 0.850846 3 H d -2 61 -0.765011 2 H d -1 + 84 0.765011 3 H d -1 52 -0.389601 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.724228D+00 + MO Center= -2.9D-07, 4.1D-13, -4.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.951700 2 H s 71 -4.951702 3 H s + 54 -3.649185 2 H px 77 -3.649186 3 H px + 49 3.224901 2 H s 72 -3.224903 3 H s + 9 -2.386224 1 O px 12 -1.872577 1 O px + 26 -1.539650 1 O d 1 57 -1.096836 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.782074D+00 + MO Center= 4.7D-08, 3.3D-13, -1.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -3.361307 2 H s 72 3.361305 3 H s + 12 3.310273 1 O px 48 -3.096456 2 H s + 71 3.096453 3 H s 56 -2.879906 2 H pz + 79 2.879904 3 H pz 9 2.476488 1 O px + 44 1.691364 1 O f 1 54 0.991196 2 H px + + Vector 75 Occ=0.000000D+00 E= 4.787167D+00 + MO Center= 2.3D-07, 5.8D-13, -2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.446897 1 O s 48 -3.425363 2 H s + 71 -3.425361 3 H s 5 2.090895 1 O s + 54 1.942786 2 H px 77 -1.942784 3 H px + 49 -1.754187 2 H s 72 -1.754187 3 H s + 14 -1.670021 1 O pz 11 -1.443560 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.985504D+00 + MO Center= 1.0D-07, 1.1D-13, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.777295 1 O py 13 1.753475 1 O py + 55 -1.550768 2 H py 78 -1.550767 3 H py + 24 -1.152238 1 O d -1 40 0.887550 1 O f -3 + 60 0.866947 2 H d -2 83 -0.866947 3 H d -2 + 7 -0.731705 1 O py 29 -0.683488 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.165119D+00 + MO Center= 9.1D-09, 6.0D-14, -8.2D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.577124 1 O s 48 -6.191852 2 H s + 71 -6.191852 3 H s 14 -3.482035 1 O pz + 27 1.962929 1 O d 2 5 1.943458 1 O s + 56 -1.825132 2 H pz 79 -1.825132 3 H pz + 11 -1.509232 1 O pz 32 1.442904 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.602254D+00 + MO Center= 2.2D-08, 3.1D-12, -1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.176972 1 O s 48 -6.005475 2 H s + 71 -6.005475 3 H s 14 -4.696335 1 O pz + 11 -3.026350 1 O pz 5 2.040262 1 O s + 54 2.039840 2 H px 77 -2.039840 3 H px + 49 -1.246040 2 H s 72 -1.246040 3 H s + + Vector 79 Occ=0.000000D+00 E= 5.952059D+00 + MO Center= -5.4D-09, -1.1D-12, 3.4D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.363193 2 H s 71 8.363193 3 H s + 12 7.921174 1 O px 49 -4.123416 2 H s + 72 4.123416 3 H s 9 3.412243 1 O px + 31 2.620448 1 O d 1 26 2.206849 1 O d 1 + 54 2.030620 2 H px 77 2.030620 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.127996D+00 + MO Center= 3.5D-09, -3.3D-13, 8.5D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.155148 1 O f -1 42 -0.718070 1 O f -1 + 33 -0.433266 1 O f -3 13 -0.362366 1 O py + 29 0.362206 1 O d -1 55 0.257532 2 H py + 78 0.257532 3 H py 40 0.212906 1 O f -3 + 65 -0.188546 2 H d -2 88 0.188546 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.292563D+00 + MO Center= 3.8D-11, -2.2D-12, -9.7D-03, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.302794 1 O s 36 0.935981 1 O f 0 + 14 -0.913146 1 O pz 48 -0.796743 2 H s + 71 -0.796742 3 H s 38 0.720987 1 O f 2 + 54 0.422796 2 H px 77 -0.422796 3 H px + 5 0.396728 1 O s 43 -0.389396 1 O f 0 + + Vector 82 Occ=0.000000D+00 E= 6.527519D+00 + MO Center= -1.7D-08, -4.9D-13, 1.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.998533 1 O f -3 24 0.932946 1 O d -1 + 10 -0.660166 1 O py 19 -0.642662 1 O d -1 + 29 -0.445700 1 O d -1 35 -0.445076 1 O f -1 + 13 0.418175 1 O py 60 -0.393953 2 H d -2 + 83 0.393953 3 H d -2 52 0.354798 2 H py + + Vector 83 Occ=0.000000D+00 E= 6.591909D+00 + MO Center= -7.3D-08, 2.3D-12, 7.3D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.529477 1 O py 19 1.046313 1 O d -1 + 24 -0.797270 1 O d -1 55 -0.780277 2 H py + 78 -0.780277 3 H py 33 -0.680532 1 O f -3 + 40 0.493724 1 O f -3 66 -0.291612 2 H d -1 + 89 -0.291612 3 H d -1 65 0.289337 2 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.672361D+00 + MO Center= -4.4D-08, -1.0D-12, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.308520 1 O d 0 20 -1.097621 1 O d 0 + 14 -1.077639 1 O pz 4 0.831233 1 O s + 56 0.526056 2 H pz 79 0.526056 3 H pz + 22 -0.482966 1 O d 2 11 -0.462202 1 O pz + 32 -0.448916 1 O d 2 5 0.423256 1 O s + + Vector 85 Occ=0.000000D+00 E= 6.678862D+00 + MO Center= 4.0D-08, -2.0D-11, 3.4D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.980248 2 H s 71 -1.980248 3 H s + 9 -1.639509 1 O px 26 -1.073761 1 O d 1 + 39 1.019120 1 O f 3 54 -0.859072 2 H px + 77 -0.859072 3 H px 12 -0.804450 1 O px + 37 -0.717459 1 O f 1 31 -0.702301 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.684776D+00 + MO Center= 8.3D-08, 2.0D-11, -1.1D-02, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.968127 1 O d -2 55 0.905521 2 H py + 78 -0.905521 3 H py 34 -0.847911 1 O f -2 + 23 -0.744568 1 O d -2 41 0.665161 1 O f -2 + 28 -0.503055 1 O d -2 65 -0.400748 2 H d -2 + 88 -0.400748 3 H d -2 58 0.310675 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.710055D+00 + MO Center= 1.3D-08, 1.2D-12, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.410495 1 O d -2 34 -1.025488 1 O f -2 + 18 -0.815912 1 O d -2 60 0.396429 2 H d -2 + 83 0.396429 3 H d -2 52 -0.390608 2 H py + 75 0.390608 3 H py 61 -0.365329 2 H d -1 + 84 0.365329 3 H d -1 55 -0.351369 2 H py + + Vector 88 Occ=0.000000D+00 E= 6.874569D+00 + MO Center= 3.5D-08, 3.4D-13, -1.9D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.420253 1 O pz 4 -0.950015 1 O s + 38 0.901764 1 O f 2 2 0.897237 1 O s + 48 0.836793 2 H s 71 0.836793 3 H s + 36 -0.717933 1 O f 0 1 0.670782 1 O s + 56 -0.630122 2 H pz 79 -0.630122 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.242718D+00 + MO Center= -1.2D-07, 8.0D-14, 5.3D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.925458 1 O s 27 1.900152 1 O d 2 + 25 -1.418545 1 O d 0 48 -1.319338 2 H s + 71 -1.319344 3 H s 22 -0.994276 1 O d 2 + 56 -0.935850 2 H pz 79 -0.935850 3 H pz + 47 -0.786095 2 H s 70 -0.786097 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.258227D+00 + MO Center= 1.3D-07, -7.4D-13, 1.9D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.152201 2 H s 71 3.152198 3 H s + 12 3.004207 1 O px 26 2.480451 1 O d 1 + 9 1.900611 1 O px 49 -1.335823 2 H s + 72 1.335822 3 H s 37 -1.065714 1 O f 1 + 47 -1.043686 2 H s 70 1.043684 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.078091D+00 + MO Center= -1.5D-08, -1.1D-12, -8.7D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.972033 2 H s 71 -4.972032 3 H s + 9 -3.897378 1 O px 12 -3.032946 1 O px + 54 -1.971973 2 H px 77 -1.971973 3 H px + 56 1.872493 2 H pz 79 -1.872493 3 H pz + 49 1.752343 2 H s 72 -1.752343 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.433210D+01 + MO Center= 2.1D-08, 2.6D-13, -6.6D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.396682 1 O s 1 4.609789 1 O s + 4 3.560586 1 O s 11 -2.869073 1 O pz + 3 -2.697107 1 O s 48 -2.648931 2 H s + 71 -2.648929 3 H s 54 1.972019 2 H px + 77 -1.972018 3 H px 56 -1.744156 2 H pz center of mass @@ -4467,9 +10200,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.294936434975 0.000000000000 -0.000000084713 - 0.000000000000 6.554085836902 0.000000000000 - -0.000000084713 0.000000000000 4.259149401927 + 2.295325622706 0.000000000000 -0.000000086634 + 0.000000000000 6.555218719527 0.000000000000 + -0.000000086634 0.000000000000 4.259893096821 Multipole analysis of the density --------------------------------- @@ -4479,15 +10212,15 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 -0.711600 -0.357597 -0.357597 0.003594 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.711609 -0.357560 -0.357560 0.003510 - 2 2 0 0 -3.360270 -3.793175 -3.793175 4.226080 + 2 2 0 0 -3.360154 -3.793486 -3.793486 4.226818 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 -5.854195 -2.927097 -2.927097 0.000000 + 2 0 2 0 -5.854343 -2.927171 -2.927171 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.851741 -3.451502 -3.451502 2.051262 + 2 0 0 2 -4.851776 -3.451693 -3.451693 2.051610 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -4525,7 +10258,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -4546,78 +10279,95 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000447197 + Grid integrated density: 10.000000446280 Requested integration accuracy: 0.10E-13 - SCF residual: 1.541909192367985E-006 + SCF residual: 1.574515910502821E-006 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 54.8 + Start time 131.2 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_3.aoresp_fiao_f1 -File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.00D+01 55.3 - 2 6 4.86D+01 55.8 - 3 9 7.79D+00 56.4 - 4 12 1.28D+00 56.9 - 5 15 1.09D-01 57.4 - 6 18 4.38D-03 58.0 - 7 21 7.09D-04 58.5 - 8 24 4.91D-05 59.2 + 1 3 2.15D+00 135.9 + 2 6 1.87D+00 140.9 + 3 9 1.60D-01 145.7 + 4 12 1.72D-02 150.2 + 5 15 4.77D-04 155.0 + 6 18 6.26D-05 159.8 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.1278 0.0000 0.0000 - 2 0.0000 10.7431 0.0000 - 3 0.0000 0.0000 10.7879 + 1 11.1296 -0.0000 0.0000 + 2 -0.0000 10.7437 0.0000 + 3 0.0000 0.0000 10.7891 + + Imaginary part: + + 1 2 3 + 1 0.0432 0.0000 0.0000 + 2 0.0000 0.0977 -0.0000 + 3 0.0000 -0.0000 0.0586 + + ------------------------------------------ + average: 10.88747 + I 0.06649 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.1277630 0.0000000 0.0000001 - Y 0.0000000 10.7431043 0.0000000 - Z 0.0000001 0.0000000 10.7878738 + X 11.1296271 -0.0000000 0.0000001 + Y -0.0000000 10.7437246 0.0000000 + Z 0.0000001 0.0000000 10.7890714 ----------------------------------------------- - Eigenvalues = 11.1277630 10.7431043 10.7878738 - Isotropic = 10.8862470 - Anisotropic = 0.2974846 + Eigenvalues = 11.1296271 10.7437246 10.7890714 + Isotropic = 10.8874744 + Anisotropic = 0.3653459 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0431668 0.0000000 0.0000000 + Y 0.0000000 0.0977267 -0.0000000 + Z 0.0000000 -0.0000000 0.0585691 + ----------------------------------------------- + Eigenvalues = 0.0431668 0.0977267 0.0585691 + Isotropic = 0.0664875 + Anisotropic = 0.0487203 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0432 -0.0000 0.0000 - 2 -0.0000 0.0977 0.0000 - 3 0.0000 0.0000 0.0586 - - average: 10.8862470214701 + I 6.647389526570427E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 1 0.0000 0.4273 0.0000 - 2 0.7788 -0.0000 -0.0000 - 3 -0.0000 0.0000 0.0000 + 2 0.7796 -0.0000 -0.0000 + 3 -0.0000 0.0000 -0.0000 Imaginary part: 1 2 3 - 1 -0.0000 -0.0370 0.0000 - 2 -0.0838 -0.0000 0.0000 - 3 0.0000 -0.0000 -0.0000 - average: 3.837770441882575E-009 + I -8.820787544150168E-009 - + 1 0.0000 0.0370 0.0000 + 2 0.0839 -0.0000 -0.0000 + 3 -0.0000 0.0000 -0.0000 + + ------------------------------------------ + average: -0.00000 + I -0.00000 + Exiting AOResponse driver routine ramanpolfile= ./h2o_raman_3.ramanpol_0002-2 @@ -4666,9 +10416,9 @@ File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -4694,7 +10444,7 @@ File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) 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. @@ -4706,265 +10456,979 @@ File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 25.5 - Time prior to 1st pass: 25.5 + Time after variat. SCF: 160.3 + Time prior to 1st pass: 160.3 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411695123 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000491233 + Grid integrated density: 10.000000491249 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13066950 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136068 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660365443 -8.56D+01 1.91D-04 3.88D-04 25.7 - Grid integrated density: 10.000000493280 + d= 0,ls=0.0,diis 1 -76.4660339922 -8.56D+01 1.95D-04 4.06D-04 161.1 + Grid integrated density: 10.000000493341 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660549578 -1.84D-05 6.97D-05 1.52D-04 25.7 - Grid integrated density: 10.000000492198 + d= 0,ls=0.0,diis 2 -76.4660532246 -1.92D-05 7.12D-05 1.58D-04 161.7 + Grid integrated density: 10.000000492237 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660557707 -8.13D-07 3.79D-05 1.44D-04 25.8 - Grid integrated density: 10.000000492835 + d= 0,ls=0.0,diis 3 -76.4660540849 -8.60D-07 3.87D-05 1.51D-04 162.3 + Grid integrated density: 10.000000492887 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660675865 -1.18D-05 3.42D-06 9.70D-07 25.9 - Grid integrated density: 10.000000492791 + d= 0,ls=0.0,diis 4 -76.4660664235 -1.23D-05 3.49D-06 1.01D-06 162.7 + Grid integrated density: 10.000000492842 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660676736 -8.71D-08 3.11D-07 8.15D-09 25.9 - Grid integrated density: 10.000000492795 + d= 0,ls=0.0,diis 5 -76.4660665145 -9.10D-08 3.19D-07 8.51D-09 163.3 + Grid integrated density: 10.000000492846 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4660676744 -8.02D-10 1.06D-08 6.12D-12 26.0 + d= 0,ls=0.0,diis 6 -76.4660665154 -8.39D-10 1.09D-08 6.36D-12 163.9 - Total DFT energy = -76.466067674405 - One electron energy = -122.825893143297 - Coulomb energy = 46.577001655166 - Exchange-Corr. energy = -9.315693809761 - Nuclear repulsion energy = 9.098517623487 + Total DFT energy = -76.466066515353 + One electron energy = -122.827298652286 + Coulomb energy = 46.577695638046 + Exchange-Corr. energy = -9.315773390836 + Nuclear repulsion energy = 9.099309889723 - Numeric. integr. density = 10.000000492795 + Numeric. integr. density = 10.000000492846 - Total iterative time = 0.5s + Total iterative time = 3.6s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878117D+01 - MO Center= -1.4D-09, 4.6D-19, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878115D+01 + MO Center= -1.4D-09, 2.6D-16, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974126 1 O s + 1 0.974128 1 O s 3 0.050585 1 O s - Vector 2 Occ=2.000000D+00 E=-9.328115D-01 - MO Center= -1.1D-08, 6.4D-17, -8.5D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.328461D-01 + MO Center= -1.2D-08, 3.8D-13, -8.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.481995 1 O s 4 0.278712 1 O s + 2 0.481984 1 O s 4 0.278668 1 O s + 3 0.143088 1 O s 47 0.095285 2 H s + 70 0.095285 3 H s 11 -0.082179 1 O pz + 48 0.079997 2 H s 71 0.079997 3 H s + 8 -0.070137 1 O pz 5 0.033708 1 O s - Vector 3 Occ=2.000000D+00 E=-4.850325D-01 - MO Center= 1.5D-08, 2.8D-17, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.850609D-01 + MO Center= 1.5D-08, -3.9D-13, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.324585 1 O px 6 0.301349 1 O px - 48 0.227785 2 H s 71 -0.227785 3 H s + 9 0.324573 1 O px 6 0.301356 1 O px + 48 0.227819 2 H s 71 -0.227819 3 H s + 47 0.147861 2 H s 70 -0.147861 3 H s + 12 0.141755 1 O px 49 0.052725 2 H s + 72 -0.052725 3 H s 56 0.025296 2 H pz - Vector 4 Occ=2.000000D+00 E=-3.471109D-01 - MO Center= 2.0D-09, 1.5D-15, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.471160D-01 + MO Center= 2.1D-09, -1.8D-13, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359461 1 O pz 4 0.346460 1 O s - 8 0.320269 1 O pz 14 0.205423 1 O pz - 2 0.200647 1 O s 48 -0.175626 2 H s - 71 -0.175626 3 H s + 11 0.359462 1 O pz 4 0.346486 1 O s + 8 0.320274 1 O pz 14 0.205410 1 O pz + 2 0.200656 1 O s 48 -0.175630 2 H s + 71 -0.175631 3 H s 5 0.101719 1 O s + 47 -0.086610 2 H s 70 -0.086610 3 H s - Vector 5 Occ=2.000000D+00 E=-2.698665D-01 - MO Center= -1.9D-09, -1.9D-15, 7.2D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.698730D-01 + MO Center= -1.9D-09, -9.8D-14, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428129 1 O py 7 0.365006 1 O py - 13 0.323787 1 O py + 10 0.428127 1 O py 7 0.365005 1 O py + 13 0.323774 1 O py 16 0.054372 1 O py + 55 0.031498 2 H py 78 0.031498 3 H py - Vector 6 Occ=0.000000D+00 E=-3.192496D-02 - MO Center= 7.5D-08, -2.1D-14, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.191511D-02 + MO Center= 7.8D-08, -1.9D-12, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.490082 1 O s 50 -0.466488 2 H s - 73 -0.466488 3 H s 4 0.368535 1 O s - 49 -0.355443 2 H s 72 -0.355443 3 H s - 14 -0.191074 1 O pz 2 0.150135 1 O s + 5 0.490260 1 O s 50 -0.466564 2 H s + 73 -0.466564 3 H s 4 0.368581 1 O s + 49 -0.355471 2 H s 72 -0.355471 3 H s + 14 -0.191057 1 O pz 2 0.150117 1 O s + 48 -0.143796 2 H s 71 -0.143796 3 H s - Vector 7 Occ=0.000000D+00 E= 1.532509D-02 - MO Center= -1.1D-07, -5.2D-15, -7.6D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.533121D-02 + MO Center= -1.1D-07, 4.6D-13, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.652982 2 H s 73 -2.652982 3 H s - 49 0.811943 2 H s 72 -0.811943 3 H s - 15 -0.649487 1 O px 12 -0.343721 1 O px - 48 0.159794 2 H s 71 -0.159794 3 H s + 50 2.653353 2 H s 73 -2.653353 3 H s + 49 0.812003 2 H s 72 -0.812003 3 H s + 15 -0.649506 1 O px 12 -0.343720 1 O px + 48 0.159792 2 H s 71 -0.159792 3 H s + 9 -0.126661 1 O px 59 0.105404 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.632962D-02 - MO Center= 3.1D-07, -2.9D-14, -5.6D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.633788D-02 + MO Center= 2.3D-07, -3.7D-13, -5.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.420479 1 O s 49 -2.144349 2 H s - 72 -2.144349 3 H s 4 1.378577 1 O s - 17 -1.145444 1 O pz 50 -1.020126 2 H s - 73 -1.020126 3 H s 57 0.684718 2 H px - 80 -0.684718 3 H px 59 -0.541605 2 H pz + 5 5.421089 1 O s 49 -2.144761 2 H s + 72 -2.144761 3 H s 4 1.378803 1 O s + 17 -1.145725 1 O pz 50 -1.020075 2 H s + 73 -1.020075 3 H s 57 0.684683 2 H px + 80 -0.684683 3 H px 59 -0.541577 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.413584D-02 - MO Center= 1.5D-08, 6.3D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.413448D-02 + MO Center= 1.5D-08, 2.9D-12, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.498962 1 O py 58 -0.313581 2 H py - 81 -0.313581 3 H py + 16 1.499069 1 O py 58 -0.313672 2 H py + 81 -0.313673 3 H py 10 -0.143970 1 O py + 29 -0.136537 1 O d -1 7 -0.133525 1 O py + 13 -0.056258 1 O py 65 0.045482 2 H d -2 + 88 -0.045482 3 H d -2 66 -0.031032 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.906130D-02 - MO Center= 9.0D-07, -2.1D-14, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.906548D-02 + MO Center= 6.9D-07, -1.6D-12, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.451799 1 O pz 49 0.531304 2 H s - 72 0.531308 3 H s 50 -0.371452 2 H s - 73 -0.371448 3 H s 5 0.357326 1 O s - 59 -0.323553 2 H pz 82 -0.323551 3 H pz - 4 0.294127 1 O s 57 0.293486 2 H px + 17 1.451608 1 O pz 49 0.530509 2 H s + 72 0.530511 3 H s 50 -0.371669 2 H s + 73 -0.371665 3 H s 5 0.359067 1 O s + 59 -0.323835 2 H pz 82 -0.323834 3 H pz + 4 0.294670 1 O s 57 0.293705 2 H px - Vector 11 Occ=0.000000D+00 E= 1.017198D-01 - MO Center= -1.2D-06, -5.8D-16, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.017411D-01 + MO Center= -9.0D-07, 1.2D-12, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.928838 2 H s 73 -2.928839 3 H s - 49 2.181024 2 H s 72 -2.181023 3 H s - 15 -1.597052 1 O px 57 -0.932700 2 H px - 80 -0.932701 3 H px 59 0.921423 2 H pz - 82 -0.921424 3 H pz 12 -0.564456 1 O px + 50 2.929354 2 H s 73 -2.929355 3 H s + 49 2.182109 2 H s 72 -2.182108 3 H s + 15 -1.597668 1 O px 57 -0.932865 2 H px + 80 -0.932866 3 H px 59 0.921623 2 H pz + 82 -0.921624 3 H pz 12 -0.564759 1 O px - Vector 12 Occ=0.000000D+00 E= 1.479470D-01 - MO Center= 1.3D-08, -8.0D-15, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.479520D-01 + MO Center= 3.8D-08, 1.0D-13, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.198438 1 O px 49 -2.814095 2 H s - 72 2.814095 3 H s 50 -2.136134 2 H s - 73 2.136134 3 H s 12 1.398393 1 O px - 48 -0.948491 2 H s 71 0.948491 3 H s - 31 0.583709 1 O d 1 + 15 3.198276 1 O px 49 -2.813653 2 H s + 72 2.813653 3 H s 50 -2.135904 2 H s + 73 2.135904 3 H s 12 1.398572 1 O px + 48 -0.948661 2 H s 71 0.948661 3 H s + 31 0.583803 1 O d 1 54 0.138508 2 H px - Vector 13 Occ=0.000000D+00 E= 1.683196D-01 - MO Center= -5.4D-08, 1.8D-16, -1.9D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.683264D-01 + MO Center= 6.6D-09, 1.1D-14, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.435527 1 O s 49 -1.652009 2 H s - 72 -1.652008 3 H s 59 -0.986285 2 H pz - 82 -0.986285 3 H pz 57 -0.620135 2 H px - 80 0.620135 3 H px 17 0.456687 1 O pz - 4 0.448802 1 O s 30 -0.424580 1 O d 0 + 5 3.435448 1 O s 49 -1.652106 2 H s + 72 -1.652106 3 H s 59 -0.986254 2 H pz + 82 -0.986254 3 H pz 57 -0.620318 2 H px + 80 0.620318 3 H px 17 0.456657 1 O pz + 4 0.448935 1 O s 30 -0.424591 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.912511D-01 - MO Center= 3.8D-08, 1.2D-14, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.912549D-01 + MO Center= 4.3D-08, -1.7D-12, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.589709 2 H py 81 -1.589709 3 H py - 28 -0.474230 1 O d -2 55 0.233759 2 H py - 78 -0.233759 3 H py 65 -0.186303 2 H d -2 - 88 -0.186303 3 H d -2 66 0.167836 2 H d -1 - 89 -0.167836 3 H d -1 + 58 1.589872 2 H py 81 -1.589872 3 H py + 28 -0.474282 1 O d -2 55 0.233830 2 H py + 78 -0.233830 3 H py 65 -0.186327 2 H d -2 + 88 -0.186327 3 H d -2 66 0.167853 2 H d -1 + 89 -0.167853 3 H d -1 41 0.072637 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.140947D-01 - MO Center= -3.4D-08, -4.3D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.141000D-01 + MO Center= -3.8D-08, -3.7D-11, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.988324 1 O py 58 -1.728168 2 H py - 81 -1.728168 3 H py 13 1.503688 1 O py - 29 -0.397258 1 O d -1 55 -0.275963 2 H py - 78 -0.275963 3 H py 65 0.248222 2 H d -2 - 88 -0.248222 3 H d -2 + 16 1.988415 1 O py 58 -1.728298 2 H py + 81 -1.728298 3 H py 13 1.504015 1 O py + 29 -0.397297 1 O d -1 55 -0.276052 2 H py + 78 -0.276052 3 H py 65 0.248249 2 H d -2 + 88 -0.248249 3 H d -2 66 -0.133694 2 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.160281D-01 - MO Center= 2.7D-09, 5.1D-14, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.160350D-01 + MO Center= -8.4D-09, 3.6D-11, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.563965 1 O s 49 -3.847349 2 H s - 72 -3.847350 3 H s 17 -2.514734 1 O pz - 14 -2.014293 1 O pz 4 1.481364 1 O s - 48 -1.089664 2 H s 71 -1.089664 3 H s - 59 0.646139 2 H pz 82 0.646139 3 H pz + 5 7.563609 1 O s 49 -3.847206 2 H s + 72 -3.847206 3 H s 17 -2.514761 1 O pz + 14 -2.014557 1 O pz 4 1.481520 1 O s + 48 -1.089915 2 H s 71 -1.089915 3 H s + 59 0.646404 2 H pz 82 0.646404 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.082841D-01 - MO Center= 1.3D-07, -1.7D-15, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.082905D-01 + MO Center= 3.6D-08, -8.9D-13, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.062989 2 H px 80 4.062989 3 H px - 15 -3.436050 1 O px 49 -3.223574 2 H s - 72 3.223571 3 H s 59 1.773929 2 H pz - 82 -1.773930 3 H pz 12 -1.204873 1 O px - 50 0.847790 2 H s 73 -0.847790 3 H s + 57 4.063770 2 H px 80 4.063769 3 H px + 15 -3.436347 1 O px 49 -3.225168 2 H s + 72 3.225167 3 H s 59 1.774119 2 H pz + 82 -1.774119 3 H pz 12 -1.204971 1 O px + 50 0.848028 2 H s 73 -0.848028 3 H s - Vector 18 Occ=0.000000D+00 E= 3.136686D-01 - MO Center= 2.3D-06, 9.5D-16, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.136885D-01 + MO Center= 9.5D-07, 5.7D-14, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.783260 1 O s 49 -4.927813 2 H s - 72 -4.927801 3 H s 4 4.156099 1 O s - 57 2.089331 2 H px 80 -2.089328 3 H px - 59 -1.794469 2 H pz 82 -1.794465 3 H pz - 50 -0.753533 2 H s 73 -0.753530 3 H s + 5 8.784676 1 O s 49 -4.928786 2 H s + 72 -4.928782 3 H s 4 4.156480 1 O s + 57 2.089390 2 H px 80 -2.089389 3 H px + 59 -1.794539 2 H pz 82 -1.794537 3 H pz + 50 -0.753566 2 H s 73 -0.753564 3 H s - Vector 19 Occ=0.000000D+00 E= 3.259172D-01 - MO Center= -2.3D-06, 3.2D-15, -9.0D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.259425D-01 + MO Center= -9.7D-07, 2.5D-13, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.929672 2 H s 72 -7.929679 3 H s - 57 -3.032841 2 H px 80 -3.032844 3 H px - 59 2.164908 2 H pz 82 -2.164911 3 H pz - 50 2.024416 2 H s 73 -2.024417 3 H s - 15 -1.968429 1 O px 12 -1.666123 1 O px + 49 7.932137 2 H s 72 -7.932141 3 H s + 57 -3.033401 2 H px 80 -3.033403 3 H px + 59 2.165092 2 H pz 82 -2.165093 3 H pz + 50 2.024664 2 H s 73 -2.024664 3 H s + 15 -1.968739 1 O px 12 -1.666316 1 O px - Vector 20 Occ=0.000000D+00 E= 4.551480D-01 - MO Center= -2.4D-08, 6.0D-15, 2.3D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.551462D-01 + MO Center= 1.8D-08, -3.1D-12, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.704829 2 H s 72 -9.704829 3 H s - 12 -3.657305 1 O px 15 -3.025207 1 O px - 57 -2.459445 2 H px 80 -2.459445 3 H px - 31 -1.977064 1 O d 1 48 1.955307 2 H s - 71 -1.955307 3 H s 50 1.499544 2 H s + 49 9.705607 2 H s 72 -9.705607 3 H s + 12 -3.657955 1 O px 15 -3.025100 1 O px + 57 -2.459402 2 H px 80 -2.459402 3 H px + 31 -1.977420 1 O d 1 48 1.956057 2 H s + 71 -1.956057 3 H s 50 1.499560 2 H s - Vector 21 Occ=0.000000D+00 E= 4.954443D-01 - MO Center= 3.0D-08, -5.4D-16, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.954534D-01 + MO Center= 1.2D-08, 9.1D-13, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.917587 1 O s 49 -4.407530 2 H s - 72 -4.407530 3 H s 4 1.589220 1 O s - 32 1.204383 1 O d 2 59 -1.112255 2 H pz - 82 -1.112255 3 H pz 17 -0.923620 1 O pz - 30 -0.896764 1 O d 0 14 0.862379 1 O pz + 5 6.916960 1 O s 49 -4.407065 2 H s + 72 -4.407065 3 H s 4 1.589581 1 O s + 32 1.204590 1 O d 2 59 -1.112056 2 H pz + 82 -1.112056 3 H pz 17 -0.923480 1 O pz + 30 -0.896716 1 O d 0 14 0.862246 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.451386D-01 - MO Center= 2.1D-08, 3.0D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.451401D-01 + MO Center= 6.6D-09, 2.3D-12, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.088832 1 O s 14 -1.952692 1 O pz - 49 -1.957800 2 H s 72 -1.957800 3 H s - 17 -1.886778 1 O pz 30 1.609055 1 O d 0 - 59 1.021877 2 H pz 82 1.021877 3 H pz - 4 0.961419 1 O s 57 0.601511 2 H px + 5 3.087818 1 O s 14 -1.952628 1 O pz + 49 -1.957128 2 H s 72 -1.957128 3 H s + 17 -1.886684 1 O pz 30 1.609039 1 O d 0 + 59 1.022096 2 H pz 82 1.022096 3 H pz + 4 0.960831 1 O s 57 0.601306 2 H px + + Vector 23 Occ=0.000000D+00 E= 5.662218D-01 + MO Center= 1.6D-08, 6.4D-12, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.543672 1 O py 13 1.358971 1 O py + 29 -1.350261 1 O d -1 58 -1.347406 2 H py + 81 -1.347406 3 H py 66 -0.380790 2 H d -1 + 89 -0.380790 3 H d -1 55 -0.318711 2 H py + 78 -0.318711 3 H py 65 0.194185 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.682410D-01 + MO Center= -2.7D-09, 7.1D-12, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.939079 1 O d -2 58 -1.716047 2 H py + 81 1.716047 3 H py 65 0.576955 2 H d -2 + 88 0.576955 3 H d -2 55 -0.499330 2 H py + 78 0.499330 3 H py 66 -0.416794 2 H d -1 + 89 0.416793 3 H d -1 41 -0.217437 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.600019D-01 + MO Center= 3.8D-09, 1.1D-12, -9.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.379620 1 O s 48 2.271680 2 H s + 71 2.271680 3 H s 49 -1.996726 2 H s + 72 -1.996726 3 H s 4 -1.421315 1 O s + 32 -1.249083 1 O d 2 17 -0.662455 1 O pz + 30 0.653619 1 O d 0 57 0.624382 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.875035D-01 + MO Center= -1.0D-08, 4.3D-11, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.999813 1 O py 58 -1.539899 2 H py + 81 -1.539899 3 H py 29 -1.292804 1 O d -1 + 65 0.959272 2 H d -2 88 -0.959272 3 H d -2 + 16 0.837218 1 O py 55 -0.596367 2 H py + 78 -0.596367 3 H py 10 -0.441197 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.018547D-01 + MO Center= 1.7D-08, -4.7D-11, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.828414 1 O s 4 8.805423 1 O s + 14 -6.396038 1 O pz 49 -5.757517 2 H s + 72 -5.757517 3 H s 48 -4.457764 2 H s + 71 -4.457765 3 H s 54 1.471579 2 H px + 77 -1.471579 3 H px 17 -1.308494 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.378874D-01 + MO Center= 7.7D-09, 1.1D-12, -5.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.230442 1 O py 29 0.771293 1 O d -1 + 66 -0.650668 2 H d -1 89 -0.650668 3 H d -1 + 10 -0.371330 1 O py 65 -0.367859 2 H d -2 + 88 0.367859 3 H d -2 58 -0.288819 2 H py + 81 -0.288819 3 H py 7 -0.148623 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.393166D-01 + MO Center= 3.4D-08, 9.7D-13, -8.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.125549 2 H s 71 -2.125549 3 H s + 49 -2.068288 2 H s 72 2.068287 3 H s + 31 -1.696827 1 O d 1 12 -0.941860 1 O px + 59 -0.728367 2 H pz 82 0.728367 3 H pz + 57 0.437618 2 H px 80 0.437617 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.694024D-01 + MO Center= 5.3D-08, 1.5D-11, -6.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911796 2 H d -1 89 -0.911796 3 H d -1 + 58 0.636142 2 H py 81 -0.636142 3 H py + 65 -0.464114 2 H d -2 88 -0.464114 3 H d -2 + 28 -0.188997 1 O d -2 23 -0.112829 1 O d -2 + 41 0.037192 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.904477D-01 + MO Center= 1.1D-08, -7.1D-12, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.819186 1 O px 15 3.208898 1 O px + 49 -3.081108 2 H s 72 3.081108 3 H s + 59 -2.817059 2 H pz 82 2.817059 3 H pz + 48 -2.136185 2 H s 71 2.136185 3 H s + 57 -1.507470 2 H px 80 -1.507470 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.944068D-01 + MO Center= -1.7D-08, 6.2D-14, -2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.228933 1 O s 49 -2.613410 2 H s + 72 -2.613411 3 H s 48 2.232025 2 H s + 71 2.232024 3 H s 32 -1.675957 1 O d 2 + 30 -1.103598 1 O d 0 57 1.029261 2 H px + 80 -1.029260 3 H px 14 0.906573 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.589837D-01 + MO Center= 1.1D-06, 1.8D-12, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.736937 1 O s 5 4.952171 1 O s + 49 -4.327701 2 H s 72 -4.327693 3 H s + 59 -1.933800 2 H pz 82 -1.933799 3 H pz + 57 1.877791 2 H px 80 -1.877787 3 H px + 14 1.249722 1 O pz 68 -1.110809 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.657470D-01 + MO Center= -1.1D-06, 1.1D-12, -5.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.937055 2 H s 72 -7.937060 3 H s + 57 -3.878189 2 H px 80 -3.878191 3 H px + 31 2.149082 1 O d 1 48 -1.794512 2 H s + 71 1.794513 3 H s 12 1.352522 1 O px + 69 1.285307 2 H d 2 92 -1.285308 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.862559D-01 + MO Center= -1.4D-08, -8.3D-12, -5.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.797224 2 H d -1 89 0.797224 3 H d -1 + 29 -0.701154 1 O d -1 13 -0.536463 1 O py + 65 -0.497168 2 H d -2 88 0.497168 3 H d -2 + 58 0.457589 2 H py 81 0.457589 3 H py + 10 -0.420655 1 O py 16 -0.392901 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.738708D-01 + MO Center= 9.4D-10, 8.9D-14, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.650061 1 O d 1 49 1.476535 2 H s + 72 -1.476535 3 H s 48 -1.426379 2 H s + 71 1.426379 3 H s 68 -1.044253 2 H d 1 + 91 -1.044253 3 H d 1 67 0.973746 2 H d 0 + 90 -0.973746 3 H d 0 12 -0.545450 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.021122D+00 + MO Center= 6.3D-08, 1.3D-14, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528333 1 O s 48 -1.198544 2 H s + 71 -1.198545 3 H s 69 1.024637 2 H d 2 + 92 1.024637 3 H d 2 5 0.835377 1 O s + 67 -0.829053 2 H d 0 90 -0.829052 3 H d 0 + 57 -0.631829 2 H px 80 0.631829 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.033171D+00 + MO Center= -5.4D-09, 4.8D-12, -4.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.338628 2 H d -2 88 -1.338628 3 H d -2 + 28 1.261043 1 O d -2 66 -0.682894 2 H d -1 + 89 0.682894 3 H d -1 58 0.421368 2 H py + 81 -0.421368 3 H py 55 -0.095525 2 H py + 78 0.095525 3 H py 23 -0.067217 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.082646D+00 + MO Center= -5.9D-08, -5.7D-12, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.741984 1 O px 49 -10.774879 2 H s + 72 10.774879 3 H s 48 -8.643149 2 H s + 71 8.643149 3 H s 31 4.926637 1 O d 1 + 57 2.631028 2 H px 80 2.631028 3 H px + 15 2.249573 1 O px 54 1.666425 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.289609D+00 + MO Center= 1.3D-07, 1.7D-12, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.745675 1 O d -2 55 -2.184874 2 H py + 78 2.184873 3 H py 58 -1.313320 2 H py + 81 1.313320 3 H py 66 -1.036954 2 H d -1 + 89 1.036953 3 H d -1 65 0.859500 2 H d -2 + 88 0.859499 3 H d -2 41 -0.322662 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319124D+00 + MO Center= -2.0D-09, -1.6D-12, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.048844 1 O pz 30 -2.701515 1 O d 0 + 4 2.500976 1 O s 56 -2.145663 2 H pz + 79 -2.145663 3 H pz 32 2.044452 1 O d 2 + 5 1.940441 1 O s 49 -1.523250 2 H s + 72 -1.523250 3 H s 59 -1.230708 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.345368D+00 + MO Center= -1.3D-07, 2.0D-12, -4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.184908 1 O py 55 -2.217705 2 H py + 78 -2.217706 3 H py 29 -2.089697 1 O d -1 + 58 -1.395762 2 H py 81 -1.395763 3 H py + 65 1.122024 2 H d -2 88 -1.122024 3 H d -2 + 16 0.865817 1 O py 66 -0.803346 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.528689D+00 + MO Center= -3.5D-09, 3.7D-13, -9.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.424511 1 O s 5 9.537599 1 O s + 49 -6.886777 2 H s 72 -6.886778 3 H s + 14 -6.287609 1 O pz 48 -5.909519 2 H s + 71 -5.909520 3 H s 54 2.827193 2 H px + 77 -2.827193 3 H px 17 -1.522364 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.579642D+00 + MO Center= 1.9D-08, 3.7D-13, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.533399 1 O px 48 -3.982969 2 H s + 71 3.982969 3 H s 49 -2.827753 2 H s + 72 2.827752 3 H s 56 -2.554117 2 H pz + 79 2.554117 3 H pz 15 2.093968 1 O px + 59 -2.083044 2 H pz 82 2.083044 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.683906D+00 + MO Center= 2.4D-07, -3.8D-12, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.210094 2 H s 72 -4.210094 3 H s + 12 4.084558 1 O px 48 -2.532548 2 H s + 71 2.532548 3 H s 31 2.033223 1 O d 1 + 57 -1.943279 2 H px 80 -1.943278 3 H px + 54 -1.707450 2 H px 77 -1.707450 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.801210D+00 + MO Center= -1.7D-07, -6.5D-13, -1.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.353918 2 H s 72 -1.353919 3 H s + 5 1.327878 1 O s 14 1.144508 1 O pz + 2 0.899867 1 O s 48 0.857930 2 H s + 71 0.857931 3 H s 4 0.708491 1 O s + 68 -0.704210 2 H d 1 91 0.704210 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.928773D+00 + MO Center= -2.2D-08, -1.0D-11, 1.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.988421 1 O d -1 40 0.730099 1 O f -3 + 29 -0.624375 1 O d -1 16 0.358851 1 O py + 65 -0.284559 2 H d -2 88 0.284559 3 H d -2 + 13 -0.214403 1 O py 58 -0.200523 2 H py + 81 -0.200523 3 H py 66 0.085907 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.983479D+00 + MO Center= 2.3D-08, -1.8D-14, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.899716 1 O f -2 23 0.868887 1 O d -2 + 28 -0.849201 1 O d -2 65 0.260607 2 H d -2 + 88 0.260607 3 H d -2 66 -0.217105 2 H d -1 + 89 0.217105 3 H d -1 58 0.149452 2 H py + 81 -0.149452 3 H py 55 0.133862 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.006746D+00 + MO Center= 6.3D-09, 8.3D-12, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.427383 1 O s 48 -6.537207 2 H s + 71 -6.537208 3 H s 14 -4.635977 1 O pz + 5 1.904835 1 O s 54 1.339118 2 H px + 77 -1.339118 3 H px 56 -1.192720 2 H pz + 79 -1.192720 3 H pz 32 1.165715 1 O d 2 + + Vector 50 Occ=0.000000D+00 E= 2.062371D+00 + MO Center= -2.7D-08, -3.1D-12, 4.2D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.518318 1 O s 5 4.749026 1 O s + 49 -3.894711 2 H s 72 -3.894711 3 H s + 14 -3.252138 1 O pz 48 -2.942755 2 H s + 71 -2.942755 3 H s 54 2.282066 2 H px + 77 -2.282066 3 H px 57 1.268451 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.106665D+00 + MO Center= 5.3D-10, 1.4D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.294509 1 O f -1 29 -1.101292 1 O d -1 + 13 0.837882 1 O py 55 -0.513557 2 H py + 78 -0.513557 3 H py 65 0.383481 2 H d -2 + 88 -0.383481 3 H d -2 66 0.380524 2 H d -1 + 89 0.380524 3 H d -1 40 -0.203043 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116246D+00 + MO Center= 9.5D-08, 7.5D-13, 2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.173340 2 H s 72 -4.173341 3 H s + 31 1.955235 1 O d 1 54 -1.818340 2 H px + 77 -1.818341 3 H px 57 -1.699062 2 H px + 80 -1.699062 3 H px 9 -1.254336 1 O px + 56 1.213815 2 H pz 79 -1.213816 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.157636D+00 + MO Center= -1.2D-07, 9.8D-12, 8.5D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.749997 1 O s 48 -8.104675 2 H s + 71 -8.104677 3 H s 14 -5.645167 1 O pz + 32 2.091859 1 O d 2 5 1.687481 1 O s + 54 1.563157 2 H px 77 -1.563156 3 H px + 56 -1.146182 2 H pz 79 -1.146181 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.365502D+00 + MO Center= -6.6D-09, -1.4D-12, 1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.668181 1 O px 48 -11.652049 2 H s + 71 11.652048 3 H s 49 -8.322328 2 H s + 72 8.322328 3 H s 31 4.094460 1 O d 1 + 56 -2.440439 2 H pz 79 2.440439 3 H pz + 54 2.225500 2 H px 77 2.225499 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.373278D+00 + MO Center= 2.6D-09, -1.2D-11, 5.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.773830 1 O py 55 -2.424565 2 H py + 78 -2.424565 3 H py 40 1.487283 1 O f -3 + 29 -1.319902 1 O d -1 24 -1.076656 1 O d -1 + 58 -0.932226 2 H py 81 -0.932226 3 H py + 65 0.753619 2 H d -2 88 -0.753619 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.417247D+00 + MO Center= 1.8D-08, 2.5D-12, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.867189 1 O s 14 2.779789 1 O pz + 56 -2.392349 2 H pz 79 -2.392349 3 H pz + 30 -1.692991 1 O d 0 48 -1.235107 2 H s + 71 -1.235107 3 H s 25 -1.164186 1 O d 0 + 27 1.043986 1 O d 2 49 -0.971274 2 H s + + Vector 57 Occ=0.000000D+00 E= 2.506259D+00 + MO Center= -1.4D-08, -2.7D-13, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.375709 2 H s 71 -4.375708 3 H s + 54 -2.701086 2 H px 77 -2.701085 3 H px + 31 -2.137645 1 O d 1 44 1.898568 1 O f 1 + 49 1.242401 2 H s 72 -1.242400 3 H s + 56 -1.122868 2 H pz 67 -1.124885 2 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.551526D+00 + MO Center= 1.2D-08, -4.5D-12, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.691136 2 H py 78 -2.691136 3 H py + 28 -1.972297 1 O d -2 41 1.699149 1 O f -2 + 23 -1.360599 1 O d -2 65 -0.923227 2 H d -2 + 88 -0.923227 3 H d -2 58 0.904591 2 H py + 81 -0.904591 3 H py 66 0.723111 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.235248D+00 + MO Center= 1.8D-07, -4.1D-12, -3.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.937727 2 H s 71 -1.937727 3 H s + 12 -1.585956 1 O px 49 -1.071696 2 H s + 72 1.071695 3 H s 47 -0.948351 2 H s + 70 0.948351 3 H s 56 0.788599 2 H pz + 79 -0.788599 3 H pz 44 -0.705716 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.325140D+00 + MO Center= -1.6D-07, 1.2D-13, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.876069 1 O s 49 -1.149743 2 H s + 72 -1.149743 3 H s 47 -1.004385 2 H s + 70 -1.004386 3 H s 45 -0.856185 1 O f 2 + 32 0.736709 1 O d 2 30 -0.724481 1 O d 0 + 43 0.583312 1 O f 0 56 -0.542973 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.546201D+00 + MO Center= -1.9D-08, 4.5D-13, -9.7D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998536 1 O py 10 -1.000438 1 O py + 61 -0.339815 2 H d -1 84 -0.339815 3 H d -1 + 60 0.324293 2 H d -2 83 -0.324293 3 H d -2 + 65 -0.284996 2 H d -2 88 0.284996 3 H d -2 + 16 -0.248884 1 O py 66 0.243530 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.643979D+00 + MO Center= 5.2D-08, 2.3D-13, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.628421 2 H d -1 84 -0.628421 3 H d -1 + 60 0.444726 2 H d -2 83 0.444726 3 H d -2 + 65 -0.418826 2 H d -2 88 -0.418826 3 H d -2 + 52 -0.302330 2 H py 75 0.302330 3 H py + 66 -0.268179 2 H d -1 89 0.268179 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.793964D+00 + MO Center= 1.8D-07, -3.3D-12, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.206536 1 O s 14 -1.847651 1 O pz + 48 -1.140027 2 H s 71 -1.140027 3 H s + 54 1.108981 2 H px 77 -1.108982 3 H px + 5 0.982316 1 O s 30 0.881389 1 O d 0 + 49 -0.730017 2 H s 72 -0.730017 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.870529D+00 + MO Center= -1.3D-07, -2.1D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.780524 1 O px 48 -1.904905 2 H s + 71 1.904905 3 H s 31 1.452301 1 O d 1 + 54 -1.179731 2 H px 77 -1.179730 3 H px + 57 -0.950647 2 H px 80 -0.950646 3 H px + 49 0.900004 2 H s 72 -0.900004 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.911489D+00 + MO Center= 3.6D-08, 8.3D-12, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.727201 1 O py 55 -1.138048 2 H py + 78 -1.138048 3 H py 29 -0.718024 1 O d -1 + 52 0.642709 2 H py 75 0.642709 3 H py + 60 0.552577 2 H d -2 83 -0.552577 3 H d -2 + 42 0.534382 1 O f -1 61 0.443367 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.992205D+00 + MO Center= -7.6D-08, 2.7D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.655392 2 H py 78 -1.655392 3 H py + 28 -1.227802 1 O d -2 52 -0.877709 2 H py + 75 0.877709 3 H py 66 0.500394 2 H d -1 + 89 -0.500394 3 H d -1 60 -0.482373 2 H d -2 + 83 -0.482373 3 H d -2 23 -0.301133 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.004965D+00 + MO Center= 3.2D-08, -2.8D-11, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.095927 1 O py 55 -1.500605 2 H py + 78 -1.500605 3 H py 29 -0.828551 1 O d -1 + 52 0.725615 2 H py 75 0.725615 3 H py + 61 -0.613932 2 H d -1 84 -0.613932 3 H d -1 + 10 0.489331 1 O py 65 0.444677 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009045D+00 + MO Center= -6.5D-08, 2.5D-11, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.014329 1 O s 56 -2.357286 2 H pz + 79 -2.357287 3 H pz 14 1.531511 1 O pz + 30 -1.481215 1 O d 0 48 -1.389094 2 H s + 71 -1.389095 3 H s 5 1.303538 1 O s + 49 -1.191819 2 H s 72 -1.191820 3 H s + + Vector 69 Occ=0.000000D+00 E= 4.068788D+00 + MO Center= 1.1D-07, -2.6D-13, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.126072 1 O px 48 -3.434751 2 H s + 71 3.434751 3 H s 49 -2.624217 2 H s + 72 2.624216 3 H s 56 -2.051405 2 H pz + 79 2.051404 3 H pz 9 1.381043 1 O px + 59 -0.965041 2 H pz 82 0.965040 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.208247D+00 + MO Center= 2.7D-08, -5.1D-13, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.630145 1 O s 5 4.606838 1 O s + 48 -4.066384 2 H s 71 -4.066386 3 H s + 49 -3.767132 2 H s 72 -3.767133 3 H s + 14 -3.103084 1 O pz 54 2.576100 2 H px + 77 -2.576100 3 H px 11 -2.000315 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.349014D+00 + MO Center= 1.4D-08, -4.4D-13, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.726606 1 O px 48 -2.903521 2 H s + 71 2.903519 3 H s 31 1.592404 1 O d 1 + 54 -0.884114 2 H px 77 -0.884115 3 H px + 56 -0.781244 2 H pz 79 0.781243 3 H pz + 51 0.748335 2 H px 74 0.748336 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.704645D+00 + MO Center= 1.2D-07, 3.9D-12, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.758326 1 O d -2 55 -1.667950 2 H py + 78 1.667949 3 H py 41 -1.331358 1 O f -2 + 28 0.862918 1 O d -2 60 0.855984 2 H d -2 + 83 0.855984 3 H d -2 61 -0.771386 2 H d -1 + 84 0.771385 3 H d -1 52 -0.404662 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.738085D+00 + MO Center= 2.7D-07, -6.3D-12, -4.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.753902 2 H s 71 -5.753900 3 H s + 49 3.914593 2 H s 72 -3.914592 3 H s + 54 -3.858137 2 H px 77 -3.858136 3 H px + 9 -2.924524 1 O px 12 -2.638377 1 O px + 26 -1.493729 1 O d 1 56 1.319800 2 H pz + + Vector 74 Occ=0.000000D+00 E= 4.794884D+00 + MO Center= 5.2D-09, -4.3D-13, -1.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.965748 1 O px 56 -2.733145 2 H pz + 79 2.733146 3 H pz 49 -2.713363 2 H s + 72 2.713364 3 H s 48 -2.155327 2 H s + 71 2.155330 3 H s 9 2.025504 1 O px + 44 1.775512 1 O f 1 62 -0.967539 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.812683D+00 + MO Center= -2.6D-07, -2.6D-13, -2.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.394731 1 O s 48 -3.441687 2 H s + 71 -3.441690 3 H s 5 2.028369 1 O s + 54 1.927450 2 H px 77 -1.927452 3 H px + 49 -1.700694 2 H s 72 -1.700695 3 H s + 14 -1.663283 1 O pz 11 -1.458063 1 O pz + + Vector 76 Occ=0.000000D+00 E= 5.008737D+00 + MO Center= -1.0D-07, 2.6D-12, -2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.823293 1 O py 13 1.818805 1 O py + 55 -1.591628 2 H py 78 -1.591628 3 H py + 24 -1.184028 1 O d -1 40 0.896172 1 O f -3 + 60 0.874207 2 H d -2 83 -0.874207 3 H d -2 + 7 -0.733779 1 O py 29 -0.698015 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.175693D+00 + MO Center= -1.0D-08, 2.1D-13, -7.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.912949 1 O s 48 -6.419037 2 H s + 71 -6.419036 3 H s 14 -3.613634 1 O pz + 27 1.996942 1 O d 2 5 1.966998 1 O s + 56 -1.832686 2 H pz 79 -1.832686 3 H pz + 11 -1.581810 1 O pz 32 1.468691 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.614688D+00 + MO Center= -2.3D-08, -2.8D-12, -1.2D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.737018 1 O s 48 -5.781499 2 H s + 71 -5.781500 3 H s 14 -4.601464 1 O pz + 11 -2.981643 1 O pz 54 1.962322 2 H px + 77 -1.962322 3 H px 5 1.909904 1 O s + 25 1.266324 1 O d 0 49 -1.151153 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.949736D+00 + MO Center= 4.5D-09, 3.1D-12, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.390951 2 H s 71 8.390951 3 H s + 12 7.937288 1 O px 49 -4.155906 2 H s + 72 4.155906 3 H s 9 3.414028 1 O px + 31 2.621525 1 O d 1 26 2.201900 1 O d 1 + 54 1.982544 2 H px 77 1.982544 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.130411D+00 + MO Center= -3.8D-09, 4.5D-13, 8.4D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.153956 1 O f -1 42 -0.716090 1 O f -1 + 33 -0.436618 1 O f -3 13 -0.365333 1 O py + 29 0.365131 1 O d -1 55 0.259871 2 H py + 78 0.259871 3 H py 40 0.213064 1 O f -3 + 65 -0.189909 2 H d -2 88 0.189909 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.307631D+00 + MO Center= 1.9D-10, 1.7D-12, -2.0D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.288980 1 O s 36 0.928778 1 O f 0 + 14 -0.850460 1 O pz 48 -0.775659 2 H s + 71 -0.775660 3 H s 38 0.719279 1 O f 2 + 5 0.408166 1 O s 11 0.406983 1 O pz + 54 0.399813 2 H px 77 -0.399813 3 H px + + Vector 82 Occ=0.000000D+00 E= 6.531571D+00 + MO Center= 1.0D-08, 1.3D-13, 1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.046257 1 O d -1 33 -0.906173 1 O f -3 + 19 -0.768499 1 O d -1 10 -0.683439 1 O py + 35 -0.432636 1 O f -1 29 -0.406736 1 O d -1 + 60 -0.389713 2 H d -2 83 0.389713 3 H d -2 + 52 0.339525 2 H py 75 0.339525 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.602829D+00 + MO Center= 8.2D-08, 5.1D-13, 5.4D-02, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.567153 1 O py 19 0.957177 1 O d -1 + 33 -0.803435 1 O f -3 55 -0.775345 2 H py + 78 -0.775344 3 H py 24 -0.657952 1 O d -1 + 40 0.519024 1 O f -3 58 -0.295270 2 H py + 81 -0.295269 3 H py 65 0.293297 2 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.674369D+00 + MO Center= 1.7D-08, -1.6D-13, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.335152 1 O d 0 20 -1.104655 1 O d 0 + 14 -1.039481 1 O pz 4 0.663214 1 O s + 56 0.562692 2 H pz 79 0.562692 3 H pz + 22 -0.466481 1 O d 2 32 -0.467438 1 O d 2 + 11 -0.451368 1 O pz 54 0.408505 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.694924D+00 + MO Center= -4.1D-08, -7.7D-11, 5.1D-02, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.306881 1 O d -2 18 1.234999 1 O d -2 + 55 0.978124 2 H py 78 -0.978124 3 H py + 41 0.575678 1 O f -2 65 -0.405915 2 H d -2 + 88 -0.405915 3 H d -2 28 -0.331493 1 O d -2 + 34 -0.282542 1 O f -2 66 0.250650 2 H d -1 + + Vector 86 Occ=0.000000D+00 E= 6.696264D+00 + MO Center= -1.1D-08, 7.9D-11, 3.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.998497 2 H s 71 -1.998497 3 H s + 9 -1.668121 1 O px 26 -1.086732 1 O d 1 + 39 1.024169 1 O f 3 54 -0.841270 2 H px + 77 -0.841270 3 H px 12 -0.825337 1 O px + 31 -0.711986 1 O d 1 37 -0.714530 1 O f 1 + + Vector 87 Occ=0.000000D+00 E= 6.719604D+00 + MO Center= -5.8D-08, -2.7D-12, 6.5D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.307505 1 O f -2 23 -0.949457 1 O d -2 + 52 0.458391 2 H py 75 -0.458391 3 H py + 28 0.445215 1 O d -2 60 -0.437860 2 H d -2 + 83 -0.437860 3 H d -2 61 0.371815 2 H d -1 + 84 -0.371815 3 H d -1 41 -0.307256 1 O f -2 + + Vector 88 Occ=0.000000D+00 E= 6.895435D+00 + MO Center= -3.7D-08, -9.1D-13, -2.3D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.387436 1 O pz 38 0.891854 1 O f 2 + 2 0.884483 1 O s 48 0.736868 2 H s + 71 0.736868 3 H s 4 -0.729359 1 O s + 36 -0.708693 1 O f 0 56 -0.677587 2 H pz + 79 -0.677588 3 H pz 1 0.663185 1 O s + + Vector 89 Occ=0.000000D+00 E= 7.255470D+00 + MO Center= 8.6D-08, 7.4D-13, 5.1D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.911157 1 O s 27 1.927055 1 O d 2 + 25 -1.429225 1 O d 0 48 -1.310731 2 H s + 71 -1.310727 3 H s 22 -0.983547 1 O d 2 + 56 -0.917323 2 H pz 79 -0.917323 3 H pz + 47 -0.822917 2 H s 70 -0.822915 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.282207D+00 + MO Center= -1.0D-07, 2.0D-13, 1.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.087453 2 H s 71 3.087454 3 H s + 12 2.942379 1 O px 26 2.485775 1 O d 1 + 9 1.869745 1 O px 49 -1.298579 2 H s + 72 1.298579 3 H s 47 -1.089982 2 H s + 70 1.089984 3 H s 37 -1.082509 1 O f 1 + + Vector 91 Occ=0.000000D+00 E= 8.118482D+00 + MO Center= 1.5D-08, -3.1D-13, -8.4D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.120197 2 H s 71 -5.120197 3 H s + 9 -3.965296 1 O px 12 -3.111706 1 O px + 54 -2.013516 2 H px 77 -2.013516 3 H px + 56 1.909186 2 H pz 79 -1.909186 3 H pz + 49 1.823753 2 H s 72 -1.823753 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.455934D+01 + MO Center= -2.2D-08, -2.7D-13, -6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.555171 1 O s 1 4.691433 1 O s + 4 4.015947 1 O s 11 -2.962433 1 O pz + 48 -2.888497 2 H s 71 -2.888498 3 H s + 3 -2.684982 1 O s 54 2.072501 2 H px + 77 -2.072502 3 H px 56 -1.830957 2 H pz center of mass @@ -4973,9 +11437,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.259894854386 0.000000000000 0.000000085705 - 0.000000000000 6.452091883297 0.000000000000 - 0.000000085705 0.000000000000 4.192197028911 + 2.259508682213 0.000000000000 0.000000087605 + 0.000000000000 6.450967949561 0.000000000000 + 0.000000087605 0.000000000000 4.191459267347 Multipole analysis of the density --------------------------------- @@ -4986,14 +11450,14 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 -0.710774 -0.361006 -0.361006 0.011238 + 1 0 0 1 -0.710765 -0.361044 -0.361044 0.011323 - 2 2 0 0 -3.370674 -3.765161 -3.765161 4.159648 + 2 2 0 0 -3.370788 -3.764852 -3.764852 4.158916 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 -5.840785 -2.920392 -2.920392 0.000000 + 2 0 2 0 -5.840636 -2.920318 -2.920318 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.848498 -3.434225 -3.434225 2.019953 + 2 0 0 2 -4.848461 -3.434034 -3.434034 2.019608 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -5031,7 +11495,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -5052,84 +11516,101 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000492795 + Grid integrated density: 10.000000492845 Requested integration accuracy: 0.10E-13 - SCF residual: 1.848986513399265E-007 + SCF residual: 1.892286489242945E-007 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 60.6 + Start time 164.6 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_3.aoresp_fiao_f1 -File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.81D+01 61.0 - 2 6 4.79D+01 61.6 - 3 9 7.69D+00 62.2 - 4 12 1.19D+00 62.7 - 5 15 1.07D-01 63.3 - 6 18 4.23D-03 63.9 - 7 21 6.95D-04 64.6 - 8 24 4.92D-05 65.1 + 1 3 2.10D+00 168.9 + 2 6 1.84D+00 173.1 + 3 9 1.58D-01 177.3 + 4 12 1.59D-02 181.7 + 5 15 4.63D-04 186.2 + 6 18 6.13D-05 191.3 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 10.9607 -0.0000 -0.0000 - 2 0.0000 10.6870 0.0000 - 3 -0.0000 -0.0000 10.6785 + 1 10.9589 0.0000 -0.0000 + 2 0.0000 10.6864 0.0000 + 3 -0.0000 0.0000 10.6772 + + Imaginary part: + + 1 2 3 + 1 0.0419 0.0000 -0.0000 + 2 0.0000 0.0964 -0.0000 + 3 -0.0000 0.0000 0.0574 + + ------------------------------------------ + average: 10.77418 + I 0.06521 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.9607452 -0.0000000 -0.0000001 - Y 0.0000000 10.6870291 0.0000000 - Z -0.0000001 -0.0000000 10.6784518 + X 10.9589140 0.0000000 -0.0000001 + Y 0.0000000 10.6864083 0.0000000 + Z -0.0000001 0.0000000 10.6772286 ----------------------------------------------- - Eigenvalues = 10.9607452 10.6870291 10.6784518 - Isotropic = 10.7754087 - Anisotropic = 0.2270709 + Eigenvalues = 10.9589140 10.6864083 10.6772286 + Isotropic = 10.7741836 + Anisotropic = 0.2772096 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0418546 0.0000000 -0.0000000 + Y 0.0000000 0.0964107 -0.0000000 + Z -0.0000000 0.0000000 0.0573735 + ----------------------------------------------- + Eigenvalues = 0.0418546 0.0964107 0.0573735 + Isotropic = 0.0652129 + Anisotropic = 0.0486883 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0419 0.0000 -0.0000 - 2 -0.0000 0.0964 0.0000 - 3 -0.0000 -0.0000 0.0574 - - average: 10.7754086971326 + I 6.522685489151187E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 1 -0.0000 0.4292 0.0000 - 2 0.7050 -0.0000 0.0000 - 3 0.0000 -0.0000 -0.0000 + 2 0.7042 0.0000 0.0000 + 3 -0.0000 -0.0000 0.0000 Imaginary part: 1 2 3 - 1 0.0000 -0.0371 0.0000 - 2 -0.0759 -0.0000 -0.0000 - 3 -0.0000 0.0000 0.0000 - average: -3.505895536217681E-009 + I 9.749422313125494E-009 - - Exiting AOResponse driver routine - Stepsize : 1.022126967382802E-002 + 1 -0.0000 0.0371 0.0000 + 2 0.0758 0.0000 0.0000 + 3 -0.0000 -0.0000 0.0000 - 3680.51 REAL 115.866690 - 3680.51 IMAGINARY 0.013149 - 3680.51 TOTAL 115.879838 + ------------------------------------------ + average: 0.00000 + I 0.00000 + + Exiting AOResponse driver routine + Stepsize : 1.022126963342112E-002 + + 3680.51 REAL 121.050629 + 3680.51 IMAGINARY 0.013737 + 3680.51 TOTAL 121.064366 Writing mini: ./h2o_raman_3.raman_0007-0009_nblock @@ -5185,9 +11666,9 @@ Writing modecounter= 2 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -5213,7 +11694,7 @@ Writing modecounter= 2 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. @@ -5225,60 +11706,60 @@ Writing modecounter= 2 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 30.4 - Time prior to 1st pass: 30.4 + Time after variat. SCF: 191.6 + Time prior to 1st pass: 191.6 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411682467 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000463483 + Grid integrated density: 10.000000462123 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13067214 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136068 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660506988 -8.55D+01 1.38D-04 2.00D-04 30.6 - Grid integrated density: 10.000000462509 + d= 0,ls=0.0,diis 1 -76.4660474803 -8.55D+01 1.42D-04 2.13D-04 192.1 + Grid integrated density: 10.000000461130 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660629075 -1.22D-05 4.09D-05 4.35D-05 30.7 - Grid integrated density: 10.000000463100 + d= 0,ls=0.0,diis 2 -76.4660605376 -1.31D-05 4.20D-05 4.57D-05 192.8 + Grid integrated density: 10.000000461733 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660620753 8.32D-07 2.40D-05 5.41D-05 30.7 - Grid integrated density: 10.000000462712 + d= 0,ls=0.0,diis 3 -76.4660596327 9.05D-07 2.46D-05 5.69D-05 193.3 + Grid integrated density: 10.000000461337 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660665010 -4.43D-06 4.04D-06 1.05D-06 30.8 - Grid integrated density: 10.000000462754 + d= 0,ls=0.0,diis 4 -76.4660643126 -4.68D-06 4.19D-06 1.13D-06 193.9 + Grid integrated density: 10.000000461380 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660665986 -9.77D-08 4.45D-07 9.05D-09 30.9 - Grid integrated density: 10.000000462752 + d= 0,ls=0.0,diis 5 -76.4660644178 -1.05D-07 4.59D-07 9.64D-09 194.5 + Grid integrated density: 10.000000461378 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4660665996 -9.98D-10 6.08D-08 2.78D-10 30.9 + d= 0,ls=0.0,diis 6 -76.4660644189 -1.06D-09 6.22D-08 2.93D-10 195.1 - Total DFT energy = -76.466066599631 - One electron energy = -122.762770014827 - Coulomb energy = 46.545838042148 - Exchange-Corr. energy = -9.312126891568 - Nuclear repulsion energy = 9.062992264616 + Total DFT energy = -76.466064418896 + One electron energy = -122.762785808764 + Coulomb energy = 46.545846103172 + Exchange-Corr. energy = -9.312128125382 + Nuclear repulsion energy = 9.063003412078 - Numeric. integr. density = 10.000000462752 + Numeric. integr. density = 10.000000461378 - Total iterative time = 0.5s + Total iterative time = 3.6s @@ -5286,204 +11767,918 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878176D+01 - MO Center= -3.6D-04, 2.9D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -3.7D-04, -6.7D-16, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974034 1 O s + 1 0.974034 1 O s 3 0.050587 1 O s - Vector 2 Occ=2.000000D+00 E=-9.312679D-01 - MO Center= -3.1D-03, 9.8D-16, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.312688D-01 + MO Center= -3.3D-03, -4.2D-13, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482516 1 O s 4 0.280645 1 O s + 2 0.482515 1 O s 4 0.280642 1 O s + 3 0.143206 1 O s 70 0.095737 3 H s + 47 0.093446 2 H s 11 -0.081979 1 O pz + 71 0.080670 3 H s 48 0.077559 2 H s + 8 -0.069691 1 O pz 5 0.033888 1 O s - Vector 3 Occ=2.000000D+00 E=-4.837547D-01 - MO Center= 4.2D-03, -2.9D-16, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.837546D-01 + MO Center= 4.3D-03, -1.6D-12, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325125 1 O px 6 0.301016 1 O px - 71 -0.227636 3 H s 48 0.224884 2 H s + 71 -0.227691 3 H s 48 0.224829 2 H s + 47 0.147076 2 H s 70 -0.147678 3 H s + 12 0.143813 1 O px 49 0.052532 2 H s + 72 -0.052463 3 H s 79 -0.025210 3 H pz Vector 4 Occ=2.000000D+00 E=-3.468834D-01 - MO Center= 6.4D-04, -4.1D-15, 1.8D-01, r^2= 7.5D-01 + MO Center= 6.7D-04, 6.7D-12, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359427 1 O pz 4 0.345274 1 O s - 8 0.320067 1 O pz 14 0.206029 1 O pz - 2 0.200243 1 O s 48 -0.175069 2 H s - 71 -0.175809 3 H s + 8 0.320067 1 O pz 14 0.206028 1 O pz + 2 0.200243 1 O s 48 -0.175054 2 H s + 71 -0.175824 3 H s 5 0.102013 1 O s + 47 -0.086880 2 H s 70 -0.086522 3 H s Vector 5 Occ=2.000000D+00 E=-2.695736D-01 - MO Center= -5.1D-04, 8.7D-15, 7.3D-02, r^2= 7.2D-01 + MO Center= -5.3D-04, -3.1D-13, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428223 1 O py 7 0.365058 1 O py - 13 0.324364 1 O py + 13 0.324364 1 O py 16 0.054601 1 O py + 78 0.031533 3 H py 55 0.031013 2 H py - Vector 6 Occ=0.000000D+00 E=-3.237763D-02 - MO Center= 2.2D-02, -4.9D-15, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.237824D-02 + MO Center= 2.3D-02, -2.5D-10, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.480977 1 O s 50 -0.470769 2 H s - 73 -0.454898 3 H s 4 0.366078 1 O s - 49 -0.356079 2 H s 72 -0.351432 3 H s - 14 -0.191682 1 O pz 2 0.150954 1 O s + 5 0.480963 1 O s 50 -0.471082 2 H s + 73 -0.454573 3 H s 4 0.366073 1 O s + 49 -0.356170 2 H s 72 -0.351335 3 H s + 14 -0.191680 1 O pz 2 0.150954 1 O s + 48 -0.146412 2 H s 71 -0.142759 3 H s - Vector 7 Occ=0.000000D+00 E= 1.510315D-02 - MO Center= -3.1D-02, 4.9D-15, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.510314D-02 + MO Center= -3.2D-02, -2.4D-10, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.641183 3 H s 50 2.624137 2 H s - 72 -0.813258 3 H s 49 0.795948 2 H s - 15 -0.645511 1 O px 12 -0.341883 1 O px - 71 -0.160632 3 H s 48 0.157200 2 H s + 73 -2.641510 3 H s 50 2.623785 2 H s + 72 -0.813598 3 H s 49 0.795605 2 H s + 15 -0.645507 1 O px 12 -0.341882 1 O px + 71 -0.160701 3 H s 48 0.157133 2 H s + 9 -0.127957 1 O px 82 -0.104946 3 H pz - Vector 8 Occ=0.000000D+00 E= 6.595911D-02 - MO Center= 6.7D-02, 7.2D-14, -6.7D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.595804D-02 + MO Center= 7.0D-02, -1.1D-09, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.389193 1 O s 49 -2.131052 2 H s - 72 -2.116816 3 H s 4 1.367171 1 O s - 17 -1.132190 1 O pz 50 -1.072401 2 H s - 73 -0.971850 3 H s 57 0.696266 2 H px - 80 -0.675365 3 H px 59 -0.554212 2 H pz + 5 5.389040 1 O s 49 -2.131261 2 H s + 72 -2.116450 3 H s 4 1.367140 1 O s + 17 -1.132139 1 O pz 50 -1.074401 2 H s + 73 -0.969830 3 H s 57 0.696673 2 H px + 80 -0.674934 3 H px 59 -0.554673 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.419621D-02 - MO Center= 4.3D-03, -8.6D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.419614D-02 + MO Center= 4.5D-03, 2.6D-09, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.494148 1 O py 81 -0.314656 3 H py - 58 -0.304297 2 H py + 16 1.494149 1 O py 81 -0.314864 3 H py + 58 -0.304091 2 H py 10 -0.144129 1 O py + 29 -0.135482 1 O d -1 7 -0.133814 1 O py + 13 -0.060884 1 O py 88 -0.045599 3 H d -2 + 65 0.044507 2 H d -2 89 -0.031008 3 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.878009D-02 - MO Center= 2.3D-01, 9.1D-15, 1.2D-01, r^2= 8.3D+00 + Vector 10 Occ=0.000000D+00 E= 9.877276D-02 + MO Center= 2.4D-01, 8.5D-10, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.432983 1 O pz 72 0.993897 3 H s - 50 -0.950330 2 H s 59 -0.482569 2 H pz - 57 0.460770 2 H px 15 0.318629 1 O px - 4 0.253811 1 O s 73 0.252201 3 H s - 5 0.237029 1 O s 14 -0.221735 1 O pz + 17 1.431090 1 O pz 72 1.008639 3 H s + 50 -0.969982 2 H s 59 -0.488019 2 H pz + 57 0.466440 2 H px 15 0.329515 1 O px + 73 0.273705 3 H s 4 0.252637 1 O s + 5 0.233843 1 O s 14 -0.221197 1 O pz - Vector 11 Occ=0.000000D+00 E= 1.009197D-01 - MO Center= -2.9D-01, 6.6D-16, -7.8D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.009275D-01 + MO Center= -3.0D-01, -5.2D-11, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.938407 3 H s 50 2.745064 2 H s - 49 2.133080 2 H s 72 -2.036957 3 H s - 15 -1.532927 1 O px 80 -0.980053 3 H px - 82 -0.974244 3 H pz 57 -0.830873 2 H px - 59 0.811761 2 H pz 12 -0.537861 1 O px + 73 -2.937347 3 H s 50 2.737216 2 H s + 49 2.131497 2 H s 72 -2.032630 3 H s + 15 -1.530631 1 O px 80 -0.981319 3 H px + 82 -0.975797 3 H pz 57 -0.826909 2 H px + 59 0.807617 2 H pz 12 -0.537119 1 O px Vector 12 Occ=0.000000D+00 E= 1.477619D-01 - MO Center= 1.0D-02, -1.2D-15, 6.4D-01, r^2= 8.7D+00 + MO Center= 1.1D-02, 4.9D-10, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206117 1 O px 49 -2.863065 2 H s - 72 2.802996 3 H s 50 -2.155933 2 H s - 73 2.142512 3 H s 12 1.389662 1 O px - 48 -0.939938 2 H s 71 0.940664 3 H s - 31 0.579401 1 O d 1 + 15 3.206108 1 O px 49 -2.864237 2 H s + 72 2.801766 3 H s 50 -2.156192 2 H s + 73 2.142235 3 H s 12 1.389650 1 O px + 48 -0.939912 2 H s 71 0.940666 3 H s + 31 0.579398 1 O d 1 54 0.145468 2 H px - Vector 13 Occ=0.000000D+00 E= 1.680168D-01 - MO Center= 1.9D-03, -7.6D-15, -1.8D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.680169D-01 + MO Center= 2.0D-03, -2.8D-10, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437524 1 O s 49 -1.646812 2 H s - 72 -1.646799 3 H s 59 -0.995791 2 H pz - 82 -0.979317 3 H pz 80 0.619084 3 H px - 57 -0.605113 2 H px 17 0.458333 1 O pz - 4 0.442421 1 O s 30 -0.424056 1 O d 0 + 5 3.437441 1 O s 49 -1.646773 2 H s + 72 -1.646759 3 H s 59 -0.996115 2 H pz + 82 -0.978983 3 H pz 80 0.619372 3 H px + 57 -0.604843 2 H px 17 0.458347 1 O pz + 4 0.442402 1 O s 30 -0.424057 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.910773D-01 - MO Center= 1.2D-02, -1.3D-16, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.910772D-01 + MO Center= 1.2D-02, -4.0D-10, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.595641 2 H py 81 -1.568719 3 H py - 28 -0.471762 1 O d -2 55 0.230477 2 H py - 78 -0.230524 3 H py 65 -0.187091 2 H d -2 - 88 -0.183219 3 H d -2 66 0.167611 2 H d -1 - 89 -0.166468 3 H d -1 + 58 1.596165 2 H py 81 -1.568166 3 H py + 28 -0.471756 1 O d -2 55 0.230472 2 H py + 78 -0.230520 3 H py 65 -0.187166 2 H d -2 + 88 -0.183138 3 H d -2 66 0.167632 2 H d -1 + 89 -0.166443 3 H d -1 41 0.072111 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.138608D-01 - MO Center= -1.1D-02, 8.8D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.138611D-01 + MO Center= -1.1D-02, -1.5D-08, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.984149 1 O py 81 -1.747648 3 H py - 58 -1.696852 2 H py 13 1.489020 1 O py - 29 -0.395459 1 O d -1 78 -0.278853 3 H py - 55 -0.265064 2 H py 88 -0.250697 3 H d -2 - 65 0.243309 2 H d -2 + 16 1.984144 1 O py 81 -1.748661 3 H py + 58 -1.695835 2 H py 13 1.489027 1 O py + 29 -0.395457 1 O d -1 78 -0.279132 3 H py + 55 -0.264791 2 H py 88 -0.250843 3 H d -2 + 65 0.243160 2 H d -2 89 -0.135671 3 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.157209D-01 - MO Center= -2.3D-03, -7.9D-14, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.157210D-01 + MO Center= -2.4D-03, 1.3D-08, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579607 1 O s 72 -3.865735 3 H s - 49 -3.841246 2 H s 17 -2.513403 1 O pz - 14 -2.002485 1 O pz 4 1.474266 1 O s - 71 -1.103900 3 H s 48 -1.053108 2 H s - 82 0.644686 3 H pz 59 0.623866 2 H pz + 5 7.579601 1 O s 72 -3.866222 3 H s + 49 -3.840756 2 H s 17 -2.513399 1 O pz + 14 -2.002494 1 O pz 4 1.474283 1 O s + 71 -1.104928 3 H s 48 -1.052106 2 H s + 82 0.645103 3 H pz 59 0.623451 2 H pz - Vector 17 Occ=0.000000D+00 E= 3.079965D-01 - MO Center= 1.2D-02, -1.6D-15, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.079961D-01 + MO Center= 1.3D-02, -4.8D-11, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.096704 2 H px 80 3.971875 3 H px - 15 -3.415089 1 O px 49 -3.345665 2 H s - 72 2.998939 3 H s 82 -1.833899 3 H pz - 59 1.682104 2 H pz 12 -1.194092 1 O px - 73 -0.858036 3 H s 50 0.804036 2 H s + 57 4.099622 2 H px 80 3.969626 3 H px + 15 -3.414564 1 O px 49 -3.353946 2 H s + 72 2.992974 3 H s 82 -1.836528 3 H pz + 59 1.678517 2 H pz 12 -1.193696 1 O px + 73 -0.858729 3 H s 50 0.802509 2 H s - Vector 18 Occ=0.000000D+00 E= 3.126912D-01 - MO Center= 2.6D-01, 3.7D-16, -8.2D-01, r^2= 7.9D+00 + Vector 18 Occ=0.000000D+00 E= 3.126837D-01 + MO Center= 2.7D-01, 2.7D-11, -8.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.669295 1 O s 49 -5.394403 2 H s - 72 -4.314730 3 H s 4 4.115090 1 O s - 57 2.197962 2 H px 59 -2.031729 2 H pz - 80 -1.955416 3 H px 82 -1.531976 3 H pz - 50 -0.956997 2 H s 73 -0.539592 3 H s + 5 8.665253 1 O s 49 -5.412760 2 H s + 72 -4.291695 3 H s 4 4.113216 1 O s + 57 2.201543 2 H px 59 -2.040846 2 H pz + 80 -1.950261 3 H px 82 -1.521359 3 H pz + 50 -0.964879 2 H s 73 -0.531097 3 H s - Vector 19 Occ=0.000000D+00 E= 3.249134D-01 - MO Center= -2.7D-01, 8.7D-16, -9.0D-01, r^2= 7.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.249218D-01 + MO Center= -2.8D-01, 4.0D-11, -9.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 8.302031 3 H s 49 -7.282285 2 H s - 80 3.188658 3 H px 57 2.804444 2 H px - 82 2.314656 3 H pz 73 2.077155 3 H s - 59 -1.981349 2 H pz 15 1.947255 1 O px - 50 -1.935441 2 H s 12 1.649466 1 O px + 72 8.320034 3 H s 49 -7.260494 2 H s + 80 3.195507 3 H px 57 2.796331 2 H px + 82 2.320362 3 H pz 73 2.079223 3 H s + 59 -1.974076 2 H pz 15 1.946448 1 O px + 50 -1.931988 2 H s 12 1.648799 1 O px Vector 20 Occ=0.000000D+00 E= 4.552495D-01 - MO Center= 5.1D-03, 7.8D-15, 2.2D-01, r^2= 6.2D+00 + MO Center= 5.3D-03, 2.7D-10, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.702785 2 H s 72 -9.637448 3 H s - 12 -3.627997 1 O px 15 -3.030643 1 O px - 57 -2.478917 2 H px 80 -2.443807 3 H px - 31 -1.960836 1 O d 1 71 -1.942528 3 H s - 48 1.899950 2 H s 50 1.501599 2 H s + 49 9.704046 2 H s 72 -9.636097 3 H s + 12 -3.627986 1 O px 15 -3.030636 1 O px + 57 -2.479604 2 H px 80 -2.443090 3 H px + 31 -1.960828 1 O d 1 71 -1.943363 3 H s + 48 1.899085 2 H s 50 1.501673 2 H s - Vector 21 Occ=0.000000D+00 E= 4.950403D-01 - MO Center= 3.4D-03, 1.2D-15, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.950408D-01 + MO Center= 3.5D-03, 2.6D-11, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945172 1 O s 49 -4.447375 2 H s - 72 -4.408748 3 H s 4 1.573012 1 O s - 32 1.195120 1 O d 2 59 -1.131750 2 H pz - 82 -1.110325 3 H pz 17 -0.929974 1 O pz - 30 -0.898793 1 O d 0 14 0.867981 1 O pz + 5 6.945110 1 O s 49 -4.448106 2 H s + 72 -4.407937 3 H s 4 1.572993 1 O s + 32 1.195125 1 O d 2 59 -1.132167 2 H pz + 82 -1.109886 3 H pz 17 -0.929970 1 O pz + 30 -0.898790 1 O d 0 14 0.867973 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450734D-01 - MO Center= 1.9D-03, 3.7D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.450735D-01 + MO Center= 1.9D-03, -4.8D-11, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.133780 1 O s 49 -1.992320 2 H s - 72 -1.982969 3 H s 14 -1.955449 1 O pz - 17 -1.890961 1 O pz 30 1.609759 1 O d 0 - 82 1.019638 3 H pz 59 1.004461 2 H pz - 4 0.987603 1 O s 57 0.616665 2 H px + 5 3.133755 1 O s 49 -1.992491 2 H s + 72 -1.982767 3 H s 14 -1.955457 1 O pz + 17 -1.890960 1 O pz 30 1.609759 1 O d 0 + 82 1.019945 3 H pz 59 1.004162 2 H pz + 4 0.987611 1 O s 57 0.616898 2 H px + + Vector 23 Occ=0.000000D+00 E= 5.663564D-01 + MO Center= 5.3D-03, 2.9D-09, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.540104 1 O py 81 -1.393211 3 H py + 13 1.349981 1 O py 29 -1.348431 1 O d -1 + 58 -1.294854 2 H py 89 -0.391660 3 H d -1 + 66 -0.371512 2 H d -1 78 -0.331725 3 H py + 55 -0.299043 2 H py 88 -0.208699 3 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681965D-01 + MO Center= -1.6D-03, -5.3D-10, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936081 1 O d -2 58 -1.739823 2 H py + 81 1.676731 3 H py 65 0.581373 2 H d -2 + 88 0.569473 3 H d -2 55 -0.493066 2 H py + 78 0.488968 3 H py 66 -0.424063 2 H d -1 + 89 0.406337 3 H d -1 41 -0.216370 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.584231D-01 + MO Center= 9.2D-04, 7.4D-11, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.458110 1 O s 48 2.265179 2 H s + 71 2.189313 3 H s 49 -2.063007 2 H s + 72 -2.032463 3 H s 4 -1.318749 1 O s + 32 -1.244815 1 O d 2 17 -0.672981 1 O pz + 30 0.657302 1 O d 0 57 0.644656 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.874685D-01 + MO Center= -2.8D-03, -2.8D-09, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.964285 1 O py 81 -1.542574 3 H py + 58 -1.519043 2 H py 29 -1.298580 1 O d -1 + 88 -0.966458 3 H d -2 65 0.956173 2 H d -2 + 16 0.833360 1 O py 78 -0.598862 3 H py + 55 -0.571599 2 H py 10 -0.440929 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.024499D-01 + MO Center= 5.0D-03, 8.0D-10, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.816902 1 O s 4 8.766415 1 O s + 14 -6.366805 1 O pz 72 -5.797360 3 H s + 49 -5.700869 2 H s 71 -4.525227 3 H s + 48 -4.331247 2 H s 77 -1.478810 3 H px + 54 1.458546 2 H px 17 -1.300131 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.375550D-01 + MO Center= 2.1D-03, -4.4D-10, -4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257636 1 O py 29 0.757670 1 O d -1 + 89 -0.655658 3 H d -1 66 -0.641565 2 H d -1 + 10 -0.379179 1 O py 65 -0.365187 2 H d -2 + 88 0.354735 3 H d -2 81 -0.307103 3 H py + 58 -0.289570 2 H py 7 -0.151481 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.381095D-01 + MO Center= 9.7D-03, -3.1D-10, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.144439 2 H s 71 -2.128981 3 H s + 49 -2.101537 2 H s 72 2.052816 3 H s + 31 -1.709089 1 O d 1 12 -0.953492 1 O px + 59 -0.743502 2 H pz 82 0.722870 3 H pz + 57 0.464524 2 H px 80 0.429389 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.688593D-01 + MO Center= 1.5D-02, 3.6D-10, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.918746 2 H d -1 89 -0.904333 3 H d -1 + 58 0.648317 2 H py 81 -0.626273 3 H py + 65 -0.467774 2 H d -2 88 -0.457373 3 H d -2 + 28 -0.195809 1 O d -2 23 -0.112031 1 O d -2 + 41 0.038575 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.899266D-01 + MO Center= 3.4D-03, -2.6D-10, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.787404 1 O px 15 3.193278 1 O px + 49 -3.201990 2 H s 72 2.949726 3 H s + 59 -2.837231 2 H pz 82 2.776503 3 H pz + 71 2.235724 3 H s 48 -2.019967 2 H s + 80 -1.552163 3 H px 57 -1.425045 2 H px + + Vector 32 Occ=0.000000D+00 E= 7.939100D-01 + MO Center= -4.7D-03, 9.6D-11, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.238523 1 O s 72 -2.733212 3 H s + 49 -2.521646 2 H s 48 2.272235 2 H s + 71 2.156996 3 H s 32 -1.671355 1 O d 2 + 57 1.126292 2 H px 30 -1.099482 1 O d 0 + 80 -0.952041 3 H px 14 0.902096 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.578941D-01 + MO Center= 3.0D-01, 1.9D-13, -8.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.642115 1 O s 49 -5.269613 2 H s + 5 4.816820 1 O s 72 -3.176411 3 H s + 57 2.377692 2 H px 59 -2.060961 2 H pz + 82 -1.754636 3 H pz 80 -1.310848 3 H px + 14 1.233069 1 O pz 68 -1.190634 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.649802D-01 + MO Center= -3.1D-01, -9.7D-11, -5.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 8.452674 3 H s 49 -7.157832 2 H s + 80 4.095453 3 H px 57 3.555990 2 H px + 31 -2.118584 1 O d 1 71 -1.911925 3 H s + 48 1.642576 2 H s 82 1.525017 3 H pz + 92 1.372382 3 H d 2 12 -1.315756 1 O px + + Vector 35 Occ=0.000000D+00 E= 8.855435D-01 + MO Center= -4.1D-03, -1.9D-10, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.804088 3 H d -1 66 0.794275 2 H d -1 + 29 -0.688998 1 O d -1 13 -0.555301 1 O py + 65 -0.500732 2 H d -2 88 0.497120 3 H d -2 + 58 0.466238 2 H py 81 0.461093 3 H py + 10 -0.420254 1 O py 16 -0.397436 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.728066D-01 + MO Center= 2.7D-04, -1.2D-11, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.661506 1 O d 1 71 1.463796 3 H s + 48 -1.443073 2 H s 49 1.407707 2 H s + 72 -1.405653 3 H s 91 -1.040887 3 H d 1 + 68 -1.030105 2 H d 1 67 0.971604 2 H d 0 + 90 -0.967049 3 H d 0 12 -0.480473 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.019431D+00 + MO Center= 1.7D-02, -4.0D-11, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.462207 1 O s 71 -1.323331 3 H s + 92 1.026959 3 H d 2 69 1.013801 2 H d 2 + 48 -1.007725 2 H s 67 -0.834074 2 H d 0 + 5 0.827022 1 O s 90 -0.823456 3 H d 0 + 57 -0.674169 2 H px 72 -0.632539 3 H s + + Vector 38 Occ=0.000000D+00 E= 1.032001D+00 + MO Center= -1.6D-03, 3.4D-10, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 -1.337559 3 H d -2 65 -1.328394 2 H d -2 + 28 1.243641 1 O d -2 89 0.678089 3 H d -1 + 66 -0.673044 2 H d -1 81 -0.425189 3 H py + 58 0.421754 2 H py 78 0.096963 3 H py + 55 -0.092423 2 H py 23 -0.066952 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083841D+00 + MO Center= -1.6D-02, 9.7D-11, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.682992 1 O px 72 10.687318 3 H s + 49 -10.632862 2 H s 48 -8.574004 2 H s + 71 8.574524 3 H s 31 4.914728 1 O d 1 + 80 2.617664 3 H px 57 2.598354 2 H px + 15 2.241362 1 O px 54 1.694575 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288317D+00 + MO Center= 3.9D-02, -1.4D-10, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.741061 1 O d -2 55 -2.229129 2 H py + 78 2.109821 3 H py 58 -1.343454 2 H py + 81 1.267356 3 H py 66 -1.061043 2 H d -1 + 89 1.012911 3 H d -1 65 0.895887 2 H d -2 + 88 0.821691 3 H d -2 41 -0.318951 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319734D+00 + MO Center= -5.4D-04, -1.1D-10, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.084727 1 O pz 30 -2.706811 1 O d 0 + 4 2.380409 1 O s 79 -2.135719 3 H pz + 56 -2.114856 2 H pz 32 2.033895 1 O d 2 + 5 1.880455 1 O s 49 -1.486785 2 H s + 72 -1.473955 3 H s 82 -1.229465 3 H pz + + Vector 42 Occ=0.000000D+00 E= 1.343557D+00 + MO Center= -3.7D-02, 1.4D-10, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.163580 1 O py 78 -2.289941 3 H py + 55 -2.124061 2 H py 29 -2.088853 1 O d -1 + 81 -1.436997 3 H py 58 -1.339157 2 H py + 88 -1.150948 3 H d -2 65 1.093804 2 H d -2 + 16 0.859141 1 O py 89 -0.833313 3 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.530403D+00 + MO Center= -1.2D-03, -1.8D-10, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.303629 1 O s 5 9.545181 1 O s + 72 -6.997560 3 H s 49 -6.804068 2 H s + 14 -6.216014 1 O pz 71 -5.973014 3 H s + 48 -5.638963 2 H s 77 -2.822047 3 H px + 54 2.806330 2 H px 17 -1.522468 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.576315D+00 + MO Center= 6.0D-03, 1.1D-11, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.488095 1 O px 48 -4.011890 2 H s + 71 3.916473 3 H s 49 -2.959576 2 H s + 72 2.725429 3 H s 56 -2.565820 2 H pz + 79 2.520752 3 H pz 15 2.087060 1 O px + 59 -2.088722 2 H pz 82 2.065413 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.679113D+00 + MO Center= 6.7D-02, -1.2D-11, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.320255 2 H s 72 -4.113952 3 H s + 12 4.069591 1 O px 48 -2.580654 2 H s + 71 2.498815 3 H s 31 2.028988 1 O d 1 + 57 -1.990551 2 H px 80 -1.909964 3 H px + 54 -1.703452 2 H px 77 -1.683865 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.797452D+00 + MO Center= -4.8D-02, -1.5D-11, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.469540 3 H s 5 -1.310137 1 O s + 49 1.221796 2 H s 14 -1.120670 1 O pz + 71 -0.990066 3 H s 2 -0.912057 1 O s + 4 -0.791354 1 O s 91 -0.751106 3 H d 1 + 68 0.665106 2 H d 1 45 0.650623 1 O f 2 + + Vector 47 Occ=0.000000D+00 E= 1.928064D+00 + MO Center= -6.1D-03, 3.6D-10, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990283 1 O d -1 40 0.726858 1 O f -3 + 29 -0.626128 1 O d -1 16 0.361244 1 O py + 65 -0.282966 2 H d -2 88 0.279723 3 H d -2 + 58 -0.210079 2 H py 13 -0.205166 1 O py + 81 -0.198738 3 H py 66 0.086756 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982256D+00 + MO Center= 6.6D-03, -2.1D-11, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.893000 1 O f -2 23 0.874490 1 O d -2 + 28 -0.850431 1 O d -2 88 0.268676 3 H d -2 + 65 0.249050 2 H d -2 89 0.218146 3 H d -1 + 66 -0.210368 2 H d -1 81 -0.152586 3 H py + 58 0.150146 2 H py 55 0.132313 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007428D+00 + MO Center= 1.7D-03, -1.6D-10, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.908046 1 O s 71 -6.426378 3 H s + 48 -6.178884 2 H s 14 -4.453357 1 O pz + 5 1.740061 1 O s 77 -1.301943 3 H px + 54 1.198897 2 H px 79 -1.181460 3 H pz + 32 1.161131 1 O d 2 56 -1.110556 2 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060975D+00 + MO Center= -7.7D-03, -1.0D-10, 2.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.594683 1 O s 5 4.756047 1 O s + 49 -3.932919 2 H s 72 -3.861983 3 H s + 14 -3.292734 1 O pz 71 -3.049927 3 H s + 48 -2.918996 2 H s 54 2.297751 2 H px + 77 -2.275826 3 H px 57 1.292296 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.105690D+00 + MO Center= 1.8D-04, -8.2D-11, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.292085 1 O f -1 29 -1.097953 1 O d -1 + 13 0.831661 1 O py 55 -0.508829 2 H py + 78 -0.509444 3 H py 88 -0.383429 3 H d -2 + 89 0.383701 3 H d -1 65 0.381252 2 H d -2 + 66 0.372792 2 H d -1 40 -0.202064 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.115832D+00 + MO Center= 2.6D-02, -2.0D-11, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -4.227407 3 H s 49 3.930501 2 H s + 31 1.966023 1 O d 1 77 -1.958953 3 H px + 80 -1.682760 3 H px 57 -1.655551 2 H px + 54 -1.573346 2 H px 79 -1.296507 3 H pz + 9 -1.219367 1 O px 4 1.139993 1 O s + + Vector 53 Occ=0.000000D+00 E= 2.158921D+00 + MO Center= -3.3D-02, -3.0D-10, 8.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.009881 1 O s 71 -8.480629 3 H s + 48 -7.896141 2 H s 14 -5.748398 1 O pz + 32 2.086115 1 O d 2 5 1.839114 1 O s + 54 1.750537 2 H px 77 -1.519827 3 H px + 56 -1.258563 2 H pz 79 -1.108613 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.367750D+00 + MO Center= -2.1D-03, 1.5D-10, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.600271 1 O px 48 -11.637152 2 H s + 71 11.419970 3 H s 49 -8.236386 2 H s + 72 8.259335 3 H s 31 4.059385 1 O d 1 + 56 -2.469104 2 H pz 79 2.446823 3 H pz + 54 2.270107 2 H px 77 2.158527 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.374400D+00 + MO Center= 8.6D-04, 1.7D-10, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.757494 1 O py 78 -2.424975 3 H py + 55 -2.400249 2 H py 40 1.487682 1 O f -3 + 29 -1.323314 1 O d -1 24 -1.067408 1 O d -1 + 58 -0.929607 2 H py 81 -0.931384 3 H py + 65 0.759971 2 H d -2 88 -0.754761 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.413288D+00 + MO Center= 5.4D-03, -3.9D-11, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.770772 1 O s 14 2.782265 1 O pz + 56 -2.398277 2 H pz 79 -2.337269 3 H pz + 30 -1.693675 1 O d 0 48 -1.217912 2 H s + 71 -1.168577 3 H s 25 -1.153831 1 O d 0 + 27 1.035314 1 O d 2 49 -0.995060 2 H s + + Vector 57 Occ=0.000000D+00 E= 2.505247D+00 + MO Center= -4.0D-03, 1.2D-11, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.530823 2 H s 71 -4.318856 3 H s + 54 -2.704401 2 H px 77 -2.675648 3 H px + 31 -2.165038 1 O d 1 44 1.895281 1 O f 1 + 49 1.340244 2 H s 72 -1.271087 3 H s + 79 1.172445 3 H pz 90 1.139126 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549432D+00 + MO Center= 3.4D-03, -3.5D-11, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -2.690578 3 H py 55 2.646770 2 H py + 28 -1.969026 1 O d -2 41 1.698603 1 O f -2 + 23 -1.344254 1 O d -2 65 -0.921753 2 H d -2 + 88 -0.920980 3 H d -2 81 -0.905774 3 H py + 58 0.894224 2 H py 66 0.721694 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.228627D+00 + MO Center= 5.3D-02, 1.5D-12, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -1.954996 3 H s 48 1.883860 2 H s + 12 -1.574375 1 O px 49 -1.164895 2 H s + 47 -1.010284 2 H s 72 0.984293 3 H s + 70 0.892166 3 H s 79 -0.835471 3 H pz + 56 0.726272 2 H pz 44 -0.706048 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.320211D+00 + MO Center= -4.5D-02, -5.0D-13, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.888651 1 O s 72 -1.200838 3 H s + 49 -1.119149 2 H s 70 -1.055466 3 H s + 47 -0.952853 2 H s 45 -0.853975 1 O f 2 + 32 0.734728 1 O d 2 30 -0.716889 1 O d 0 + 56 -0.588789 2 H pz 43 0.580203 1 O f 0 + + Vector 61 Occ=0.000000D+00 E= 3.541489D+00 + MO Center= -5.3D-03, -3.8D-11, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006761 1 O py 7 0.999545 1 O py + 84 -0.341392 3 H d -1 61 -0.336855 2 H d -1 + 60 0.320583 2 H d -2 83 -0.321650 3 H d -2 + 88 0.289347 3 H d -2 65 -0.275909 2 H d -2 + 16 -0.246766 1 O py 89 0.247238 3 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.641240D+00 + MO Center= 1.5D-02, 1.2D-12, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.631937 2 H d -1 84 -0.621001 3 H d -1 + 60 0.453138 2 H d -2 83 0.443392 3 H d -2 + 65 -0.414866 2 H d -2 88 -0.416519 3 H d -2 + 52 -0.298664 2 H py 75 0.297871 3 H py + 66 -0.272359 2 H d -1 89 0.268658 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.791812D+00 + MO Center= 5.3D-02, 4.0D-12, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.262914 1 O s 14 -1.828265 1 O pz + 48 -1.236509 2 H s 77 -1.154986 3 H px + 71 -1.076005 3 H s 54 1.045742 2 H px + 5 1.002985 1 O s 30 0.861906 1 O d 0 + 72 -0.783595 3 H s 49 -0.713852 2 H s + + Vector 64 Occ=0.000000D+00 E= 3.865209D+00 + MO Center= -3.9D-02, -8.2D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.730290 1 O px 71 1.995285 3 H s + 48 -1.808431 2 H s 31 1.438574 1 O d 1 + 54 -1.199197 2 H px 77 -1.086337 3 H px + 49 0.967997 2 H s 57 -0.963272 2 H px + 80 -0.921932 3 H px 72 -0.823530 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.910364D+00 + MO Center= 1.0D-02, 1.1D-12, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.667900 1 O py 55 -1.105595 2 H py + 78 -1.084656 3 H py 29 -0.694120 1 O d -1 + 52 0.637284 2 H py 75 0.612729 3 H py + 83 -0.558329 3 H d -2 60 0.549873 2 H d -2 + 42 0.537394 1 O f -1 61 0.456760 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990296D+00 + MO Center= -2.1D-02, -5.7D-13, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.688699 3 H py 55 1.606616 2 H py + 28 -1.222752 1 O d -2 75 0.896918 3 H py + 52 -0.865905 2 H py 89 -0.504695 3 H d -1 + 66 0.490747 2 H d -1 83 -0.480461 3 H d -2 + 60 -0.469888 2 H d -2 23 -0.296730 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001665D+00 + MO Center= 8.6D-03, -3.4D-11, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.124591 1 O py 55 -1.535400 2 H py + 78 -1.504906 3 H py 29 -0.844512 1 O d -1 + 52 0.756337 2 H py 75 0.729150 3 H py + 84 -0.606449 3 H d -1 61 -0.593318 2 H d -1 + 10 0.475326 1 O py 65 0.451856 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009732D+00 + MO Center= -2.0D-02, 3.7D-11, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.867583 1 O s 79 -2.410438 3 H pz + 56 -2.271015 2 H pz 14 1.587729 1 O pz + 30 -1.499595 1 O d 0 71 -1.445119 3 H s + 72 -1.269386 3 H s 5 1.259310 1 O s + 48 -1.176593 2 H s 32 1.123708 1 O d 2 + + Vector 69 Occ=0.000000D+00 E= 4.063594D+00 + MO Center= 3.2D-02, 4.3D-12, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.017284 1 O px 48 -3.360981 2 H s + 71 3.312414 3 H s 49 -2.647597 2 H s + 72 2.520391 3 H s 56 -2.077970 2 H pz + 79 1.945088 3 H pz 9 1.354322 1 O px + 59 -0.977327 2 H pz 15 0.926285 1 O px + + Vector 70 Occ=0.000000D+00 E= 4.202462D+00 + MO Center= 8.3D-03, 1.2D-12, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.480465 1 O s 5 4.562487 1 O s + 71 -4.211517 3 H s 72 -3.839104 3 H s + 48 -3.739236 2 H s 49 -3.634768 2 H s + 14 -3.050927 1 O pz 77 -2.575462 3 H px + 54 2.514098 2 H px 11 -1.972819 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.339328D+00 + MO Center= 3.4D-03, 6.7D-12, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.800914 1 O px 48 -3.253423 2 H s + 71 2.751430 3 H s 31 1.610050 1 O d 1 + 77 -0.977299 3 H px 56 -0.929689 2 H pz + 74 0.770474 3 H px 79 0.731753 3 H pz + 51 0.723312 2 H px 54 -0.678385 2 H px + + Vector 72 Occ=0.000000D+00 E= 4.694552D+00 + MO Center= 3.5D-02, 1.8D-11, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.733697 1 O d -2 55 -1.680946 2 H py + 78 1.605988 3 H py 41 -1.324386 1 O f -2 + 60 0.882364 2 H d -2 28 0.854353 1 O d -2 + 83 0.822978 3 H d -2 61 -0.782819 2 H d -1 + 84 0.752472 3 H d -1 52 -0.395832 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.731069D+00 + MO Center= 8.0D-02, -1.3D-11, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.594277 2 H s 71 -5.048432 3 H s + 54 -3.928471 2 H px 49 3.732486 2 H s + 77 -3.570246 3 H px 72 -3.371010 3 H s + 9 -2.639905 1 O px 12 -2.224943 1 O px + 26 -1.514828 1 O d 1 57 -1.226863 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.787664D+00 + MO Center= -5.5D-03, 6.5D-12, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 3.278772 3 H s 12 3.187987 1 O px + 71 3.180499 3 H s 79 2.977319 3 H pz + 49 -2.903242 2 H s 56 -2.671556 2 H pz + 9 2.292755 1 O px 48 -2.263086 2 H s + 44 1.727855 1 O f 1 62 -0.914809 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.800952D+00 + MO Center= -7.1D-02, -1.3D-11, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.345323 1 O s 71 -3.821330 3 H s + 48 -2.968347 2 H s 77 -2.241816 3 H px + 5 2.035208 1 O s 72 -1.816742 3 H s + 14 -1.649694 1 O pz 49 -1.597092 2 H s + 54 1.586861 2 H px 56 -1.450875 2 H pz + + Vector 76 Occ=0.000000D+00 E= 4.997508D+00 + MO Center= -3.0D-02, -8.4D-13, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.800181 1 O py 13 1.786166 1 O py + 78 -1.656723 3 H py 55 -1.485240 2 H py + 24 -1.168015 1 O d -1 83 -0.904867 3 H d -2 + 40 0.891482 1 O f -3 60 0.835320 2 H d -2 + 7 -0.732347 1 O py 29 -0.690527 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.170610D+00 + MO Center= -2.8D-03, -3.8D-12, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.745444 1 O s 48 -6.338582 2 H s + 71 -6.272087 3 H s 14 -3.547574 1 O pz + 27 1.980324 1 O d 2 5 1.955739 1 O s + 56 -1.854040 2 H pz 79 -1.805194 3 H pz + 11 -1.545200 1 O pz 32 1.455963 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.608448D+00 + MO Center= -6.4D-03, 6.0D-12, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.954551 1 O s 71 -6.013770 3 H s + 48 -5.770948 2 H s 14 -4.647892 1 O pz + 11 -3.003390 1 O pz 77 -2.006083 3 H px + 54 1.993398 2 H px 5 1.974071 1 O s + 25 1.234404 1 O d 0 72 -1.209000 3 H s + + Vector 79 Occ=0.000000D+00 E= 5.950965D+00 + MO Center= 1.4D-03, 2.1D-11, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.445339 2 H s 71 8.306440 3 H s + 12 7.928265 1 O px 49 -4.148332 2 H s + 72 4.130634 3 H s 9 3.412935 1 O px + 31 2.620400 1 O d 1 26 2.203911 1 O d 1 + 54 2.060294 2 H px 77 1.952949 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129213D+00 + MO Center= -1.1D-03, 2.9D-14, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154578 1 O f -1 42 -0.717110 1 O f -1 + 33 -0.434884 1 O f -3 13 -0.363917 1 O py + 29 0.363721 1 O d -1 55 0.260015 2 H py + 78 0.257459 3 H py 40 0.212956 1 O f -3 + 88 0.190885 3 H d -2 65 -0.187616 2 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.299941D+00 + MO Center= 2.1D-05, 3.5D-12, -1.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.295514 1 O s 36 0.932510 1 O f 0 + 14 -0.882182 1 O pz 71 -0.857270 3 H s + 38 0.719827 1 O f 2 48 -0.714792 2 H s + 77 -0.430601 3 H px 5 0.402204 1 O s + 54 0.391722 2 H px 11 0.378580 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529593D+00 + MO Center= 3.8D-03, -1.5D-11, 1.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990311 1 O d -1 33 -0.954375 1 O f -3 + 19 -0.705688 1 O d -1 10 -0.672712 1 O py + 35 -0.439415 1 O f -1 29 -0.426969 1 O d -1 + 60 -0.399909 2 H d -2 83 0.385058 3 H d -2 + 52 0.354073 2 H py 75 0.341586 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.596513D+00 + MO Center= 2.2D-02, 1.2D-12, 6.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.547915 1 O py 19 1.003331 1 O d -1 + 55 -0.827463 2 H py 33 -0.737905 1 O f -3 + 24 -0.732165 1 O d -1 78 -0.729707 3 H py + 40 0.505821 1 O f -3 65 0.315518 2 H d -2 + 66 -0.307538 2 H d -1 58 -0.302961 2 H py + + Vector 84 Occ=0.000000D+00 E= 6.673099D+00 + MO Center= 6.5D-03, -2.4D-12, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.311471 1 O d 0 20 -1.089468 1 O d 0 + 14 -1.056412 1 O pz 4 0.752357 1 O s + 54 0.542155 2 H px 56 0.539910 2 H pz + 79 0.540811 3 H pz 22 -0.469084 1 O d 2 + 11 -0.458672 1 O pz 32 -0.452483 1 O d 2 + + Vector 85 Occ=0.000000D+00 E= 6.687801D+00 + MO Center= -4.9D-03, -1.9D-10, 3.5D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.017388 2 H s 71 -1.915539 3 H s + 9 -1.636765 1 O px 26 -1.068264 1 O d 1 + 39 1.011153 1 O f 3 77 -0.883004 3 H px + 12 -0.802445 1 O px 54 -0.801301 2 H px + 37 -0.707745 1 O f 1 31 -0.697967 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.691675D+00 + MO Center= -1.8D-02, 1.9D-10, 1.7D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.141083 1 O d -2 23 -1.068909 1 O d -2 + 78 -1.010406 3 H py 55 0.919782 2 H py + 41 0.631775 1 O f -2 34 -0.560834 1 O f -2 + 88 -0.431110 3 H d -2 28 -0.419849 1 O d -2 + 65 -0.394242 2 H d -2 81 -0.301648 3 H py + + Vector 87 Occ=0.000000D+00 E= 6.713826D+00 + MO Center= -1.0D-02, -1.8D-12, 1.0D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.206467 1 O f -2 23 1.197279 1 O d -2 + 18 -0.547420 1 O d -2 75 0.462342 3 H py + 83 0.447118 3 H d -2 52 -0.411916 2 H py + 60 0.410199 2 H d -2 84 0.393964 3 H d -1 + 28 -0.368044 1 O d -2 61 -0.362012 2 H d -1 + + Vector 88 Occ=0.000000D+00 E= 6.885289D+00 + MO Center= -1.0D-02, 1.4D-12, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.402857 1 O pz 38 0.896357 1 O f 2 + 2 0.890501 1 O s 4 -0.837312 1 O s + 48 0.795326 2 H s 71 0.775314 3 H s + 36 -0.713126 1 O f 0 79 -0.688492 3 H pz + 1 0.666592 1 O s 56 -0.619543 2 H pz + + Vector 89 Occ=0.000000D+00 E= 7.247730D+00 + MO Center= 2.5D-02, -1.2D-12, 5.1D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.852135 1 O s 48 -1.977977 2 H s + 27 1.864672 1 O d 2 25 -1.390384 1 O d 0 + 47 -1.008009 2 H s 22 -0.963792 1 O d 2 + 56 -0.957103 2 H pz 79 -0.861698 3 H pz + 77 0.748101 3 H px 12 0.641896 1 O px + + Vector 90 Occ=0.000000D+00 E= 7.271461D+00 + MO Center= -2.9D-02, 3.8D-12, 1.7D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 3.316165 3 H s 12 2.902675 1 O px + 48 -2.767329 2 H s 26 2.418584 1 O d 1 + 9 1.843689 1 O px 72 1.300741 3 H s + 49 -1.263007 2 H s 70 1.251705 3 H s + 37 -1.044386 1 O f 1 74 0.904762 3 H px + + Vector 91 Occ=0.000000D+00 E= 8.098115D+00 + MO Center= 4.3D-03, 1.3D-12, -8.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -5.075600 3 H s 48 5.013221 2 H s + 9 -3.930076 1 O px 12 -3.071057 1 O px + 77 -1.998089 3 H px 54 -1.986343 2 H px + 56 1.896857 2 H pz 79 -1.883554 3 H pz + 72 -1.797724 3 H s 49 1.776196 2 H s + + Vector 92 Occ=0.000000D+00 E= 1.444619D+01 + MO Center= -6.2D-03, 1.3D-12, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.476606 1 O s 1 4.650930 1 O s + 4 3.789765 1 O s 71 -2.960389 3 H s + 11 -2.916030 1 O pz 3 -2.690805 1 O s + 48 -2.578392 2 H s 77 -2.107913 3 H px + 54 1.937263 2 H px 79 -1.861130 3 H pz center of mass @@ -5492,9 +12687,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.277417018140 0.000000000000 0.024329657495 - 0.000000000000 6.503089038433 0.000000000000 - 0.024329657495 0.000000000000 4.225672020292 + 2.277419875061 0.000000000000 0.025301899256 + 0.000000000000 6.503097197629 0.000000000000 + 0.025301899256 0.000000000000 4.225677322568 Multipole analysis of the density --------------------------------- @@ -5503,16 +12698,16 @@ TDDFT h2o BP86/aug-cc-pVTZ - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.002230 -0.001538 -0.001538 0.005307 + 1 1 0 0 0.002319 -0.001600 -0.001600 0.005519 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.711195 -0.359306 -0.359306 0.007416 - 2 2 0 0 -3.365449 -3.779154 -3.779154 4.192859 + 2 2 0 0 -3.365446 -3.779155 -3.779155 4.192864 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.007358 0.007791 0.007791 -0.022940 - 2 0 2 0 -5.847490 -2.923745 -2.923745 0.000000 + 2 1 0 1 -0.007652 0.008102 0.008102 -0.023856 + 2 0 2 0 -5.847489 -2.923744 -2.923744 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.850120 -3.442865 -3.442865 2.035611 + 2 0 0 2 -4.850118 -3.442866 -3.442866 2.035614 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -5550,7 +12745,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -5571,78 +12766,95 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000462752 + Grid integrated density: 10.000000461378 Requested integration accuracy: 0.10E-13 - SCF residual: 9.604230249508998E-007 + SCF residual: 9.852677897137210E-007 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 66.6 + Start time 196.0 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_3.aoresp_fiao_f1 -File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.76D+01 67.0 - 2 6 4.83D+01 67.6 - 3 9 7.74D+00 68.1 - 4 12 1.24D+00 68.7 - 5 15 1.08D-01 69.3 - 6 18 4.29D-03 69.8 - 7 21 7.02D-04 70.4 - 8 24 4.92D-05 70.9 + 1 3 2.11D+00 201.1 + 2 6 1.85D+00 205.8 + 3 9 1.59D-01 211.1 + 4 12 1.66D-02 216.2 + 5 15 4.70D-04 221.7 + 6 18 6.20D-05 226.7 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0441 0.0000 -0.0433 - 2 -0.0000 10.7150 -0.0000 - 3 -0.0433 0.0000 10.7332 + 1 11.0441 -0.0000 -0.0450 + 2 -0.0000 10.7150 0.0000 + 3 -0.0450 0.0000 10.7332 + + Imaginary part: + + 1 2 3 + 1 0.0425 -0.0000 -0.0005 + 2 -0.0000 0.0971 0.0000 + 3 -0.0005 0.0000 0.0580 + + ------------------------------------------ + average: 10.83077 + I 0.06585 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0440662 0.0000000 -0.0432749 - Y -0.0000000 10.7150402 -0.0000000 - Z -0.0432748 0.0000000 10.7331857 + X 11.0440813 -0.0000000 -0.0450049 + Y -0.0000000 10.7150383 0.0000000 + Z -0.0450050 0.0000000 10.7331778 ----------------------------------------------- - Eigenvalues = 11.0499777 10.7150402 10.7272742 - Isotropic = 10.8307640 - Anisotropic = 0.2686202 + Eigenvalues = 11.0504649 10.7150383 10.7267941 + Isotropic = 10.8307658 + Anisotropic = 0.3297059 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0425087 -0.0000000 -0.0004792 + Y -0.0000000 0.0970657 0.0000000 + Z -0.0004792 0.0000000 0.0579710 + ----------------------------------------------- + Eigenvalues = 0.0424939 0.0970657 0.0579858 + Isotropic = 0.0658485 + Anisotropic = 0.0487100 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0425 -0.0000 -0.0005 - 2 0.0000 0.0971 -0.0000 - 3 -0.0005 0.0000 0.0580 - - average: 10.8307640158056 + I 6.584860351097045E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4284 -0.0000 - 2 0.7417 0.0000 0.0397 - 3 -0.0000 -0.0335 -0.0000 + 1 -0.0000 0.4284 -0.0000 + 2 0.7417 0.0000 0.0413 + 3 -0.0000 -0.0349 -0.0000 Imaginary part: 1 2 3 - 1 -0.0000 -0.0371 -0.0000 - 2 -0.0798 0.0000 -0.0041 - 3 0.0000 0.0031 0.0000 - average: 2.769852989858448E-009 + I -5.016396750635512E-009 - + 1 -0.0000 0.0371 -0.0000 + 2 0.0798 0.0000 0.0043 + 3 -0.0000 -0.0032 -0.0000 + + ------------------------------------------ + average: -0.00000 + I -0.00000 + Exiting AOResponse driver routine ramanpolfile= ./h2o_raman_3.ramanpol_0003-2 @@ -5691,9 +12903,9 @@ File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -5719,7 +12931,7 @@ File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) 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. @@ -5731,57 +12943,57 @@ File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 35.1 - Time prior to 1st pass: 35.1 + Time after variat. SCF: 227.1 + Time prior to 1st pass: 227.1 - Grid_pts file = ./h2o_raman_3.gridpts.00 + Grid_pts file = ./h2o_raman_3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411665648 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000462754 + Grid integrated density: 10.000000461380 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13066950 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136068 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660344223 -8.55D+01 1.99D-04 4.02D-04 35.3 - Grid integrated density: 10.000000462749 + d= 0,ls=0.0,diis 1 -76.4660295475 -8.55D+01 2.07D-04 4.35D-04 227.6 + Grid integrated density: 10.000000461375 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660636524 -2.92D-05 3.36D-05 3.11D-05 35.3 - Grid integrated density: 10.000000462734 + d= 0,ls=0.0,diis 2 -76.4660612343 -3.17D-05 3.49D-05 3.37D-05 228.2 + Grid integrated density: 10.000000461359 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660659732 -2.32D-06 1.15D-05 5.71D-06 35.4 - Grid integrated density: 10.000000462773 + d= 0,ls=0.0,diis 3 -76.4660637103 -2.48D-06 1.20D-05 6.19D-06 228.9 + Grid integrated density: 10.000000461400 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660665818 -6.09D-07 2.32D-06 2.02D-07 35.5 - Grid integrated density: 10.000000462736 + d= 0,ls=0.0,diis 4 -76.4660643983 -6.88D-07 2.46D-06 2.34D-07 229.4 + Grid integrated density: 10.000000461361 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660665895 -7.76D-09 1.05D-06 1.20D-07 35.5 + d= 0,ls=0.0,diis 5 -76.4660644080 -9.64D-09 1.09D-06 1.30D-07 230.0 - Total DFT energy = -76.466066589507 - One electron energy = -122.762035877243 - Coulomb energy = 46.545003907862 - Exchange-Corr. energy = -9.312027132376 - Nuclear repulsion energy = 9.062992512251 + Total DFT energy = -76.466064407965 + One electron energy = -122.762023306930 + Coulomb energy = 46.544979737015 + Exchange-Corr. energy = -9.312024507734 + Nuclear repulsion energy = 9.063003669684 - Numeric. integr. density = 10.000000462736 + Numeric. integr. density = 10.000000461361 - Total iterative time = 0.4s + Total iterative time = 2.9s @@ -5789,204 +13001,918 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878176D+01 - MO Center= 3.6D-04, -5.8D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 3.7D-04, 1.4D-17, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974034 1 O s + 1 0.974034 1 O s 3 0.050587 1 O s - Vector 2 Occ=2.000000D+00 E=-9.312680D-01 - MO Center= 3.1D-03, 3.9D-16, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.312690D-01 + MO Center= 3.3D-03, 2.0D-15, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482516 1 O s 4 0.280645 1 O s + 2 0.482515 1 O s 4 0.280642 1 O s + 3 0.143206 1 O s 47 0.095737 2 H s + 70 0.093446 3 H s 11 -0.081979 1 O pz + 48 0.080670 2 H s 71 0.077559 3 H s + 8 -0.069691 1 O pz 5 0.033888 1 O s - Vector 3 Occ=2.000000D+00 E=-4.837548D-01 - MO Center= -4.2D-03, -3.3D-16, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.837547D-01 + MO Center= -4.3D-03, -9.0D-15, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325125 1 O px 6 0.301016 1 O px - 48 0.227635 2 H s 71 -0.224884 3 H s + 48 0.227691 2 H s 71 -0.224829 3 H s + 47 0.147677 2 H s 70 -0.147076 3 H s + 12 0.143813 1 O px 49 0.052463 2 H s + 72 -0.052532 3 H s 56 0.025211 2 H pz Vector 4 Occ=2.000000D+00 E=-3.468835D-01 - MO Center= -6.4D-04, -1.4D-16, 1.8D-01, r^2= 7.5D-01 + MO Center= -6.7D-04, 7.8D-14, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359427 1 O pz 4 0.345274 1 O s - 8 0.320067 1 O pz 14 0.206029 1 O pz - 2 0.200243 1 O s 48 -0.175809 2 H s - 71 -0.175069 3 H s + 8 0.320067 1 O pz 14 0.206028 1 O pz + 2 0.200243 1 O s 48 -0.175824 2 H s + 71 -0.175054 3 H s 5 0.102013 1 O s + 47 -0.086522 2 H s 70 -0.086880 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695737D-01 - MO Center= 5.1D-04, -1.0D-15, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.695738D-01 + MO Center= 5.3D-04, -5.0D-15, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428223 1 O py 7 0.365058 1 O py - 13 0.324364 1 O py + 13 0.324364 1 O py 16 0.054601 1 O py + 55 0.031533 2 H py 78 0.031013 3 H py - Vector 6 Occ=0.000000D+00 E=-3.237766D-02 - MO Center= -2.2D-02, -6.3D-15, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.237827D-02 + MO Center= -2.3D-02, -1.7D-12, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.480976 1 O s 73 -0.470771 3 H s - 50 -0.454896 2 H s 4 0.366078 1 O s - 72 -0.356080 3 H s 49 -0.351432 2 H s - 14 -0.191682 1 O pz 2 0.150954 1 O s + 5 0.480962 1 O s 73 -0.471083 3 H s + 50 -0.454570 2 H s 4 0.366073 1 O s + 72 -0.356170 3 H s 49 -0.351334 2 H s + 14 -0.191680 1 O pz 2 0.150954 1 O s + 71 -0.146412 3 H s 48 -0.142758 2 H s - Vector 7 Occ=0.000000D+00 E= 1.510313D-02 - MO Center= 3.1D-02, 2.2D-15, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.510315D-02 + MO Center= 3.2D-02, -2.2D-12, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.641182 2 H s 73 -2.624135 3 H s - 49 0.813257 2 H s 72 -0.795946 3 H s - 15 -0.645511 1 O px 12 -0.341883 1 O px - 48 0.160632 2 H s 71 -0.157200 3 H s + 50 2.641507 2 H s 73 -2.623782 3 H s + 49 0.813594 2 H s 72 -0.795603 3 H s + 15 -0.645505 1 O px 12 -0.341880 1 O px + 48 0.160700 2 H s 71 -0.157133 3 H s + 9 -0.127957 1 O px 59 0.104944 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.595909D-02 - MO Center= -6.7D-02, -6.9D-15, -6.7D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.595803D-02 + MO Center= -7.0D-02, -7.2D-12, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.389191 1 O s 72 -2.131052 3 H s - 49 -2.116815 2 H s 4 1.367171 1 O s - 17 -1.132190 1 O pz 73 -1.072402 3 H s - 50 -0.971849 2 H s 80 -0.696267 3 H px - 57 0.675365 2 H px 82 -0.554212 3 H pz + 5 5.389038 1 O s 72 -2.131262 3 H s + 49 -2.116447 2 H s 4 1.367139 1 O s + 17 -1.132138 1 O pz 73 -1.074403 3 H s + 50 -0.969829 2 H s 80 -0.696674 3 H px + 57 0.674932 2 H px 82 -0.554674 3 H pz - Vector 9 Occ=0.000000D+00 E= 9.419621D-02 - MO Center= -4.3D-03, 1.4D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.419614D-02 + MO Center= -4.5D-03, 2.3D-11, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.494148 1 O py 58 -0.314658 2 H py - 81 -0.304295 3 H py + 16 1.494149 1 O py 58 -0.314866 2 H py + 81 -0.304089 3 H py 10 -0.144129 1 O py + 29 -0.135482 1 O d -1 7 -0.133814 1 O py + 13 -0.060884 1 O py 65 0.045599 2 H d -2 + 88 -0.044507 3 H d -2 66 -0.031008 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.878007D-02 - MO Center= -2.3D-01, -2.5D-15, 1.2D-01, r^2= 8.3D+00 + Vector 10 Occ=0.000000D+00 E= 9.877274D-02 + MO Center= -2.4D-01, 4.1D-12, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.432977 1 O pz 49 0.993946 2 H s - 73 -0.950394 3 H s 82 -0.482586 3 H pz - 80 -0.460788 3 H px 15 -0.318666 1 O px - 4 0.253807 1 O s 50 0.252271 2 H s - 5 0.237020 1 O s 14 -0.221733 1 O pz + 17 1.431083 1 O pz 49 1.008689 2 H s + 73 -0.970047 3 H s 82 -0.488037 3 H pz + 80 -0.466458 3 H px 15 -0.329552 1 O px + 50 0.273775 2 H s 4 0.252634 1 O s + 5 0.233834 1 O s 14 -0.221195 1 O pz - Vector 11 Occ=0.000000D+00 E= 1.009197D-01 - MO Center= 2.9D-01, 1.0D-15, -7.8D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.009275D-01 + MO Center= 3.0D-01, 2.1D-12, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.938402 2 H s 73 -2.745041 3 H s - 72 -2.133081 3 H s 49 2.036933 2 H s - 15 -1.532918 1 O px 57 -0.980055 2 H px - 59 0.974248 2 H pz 80 -0.830862 3 H px - 82 -0.811748 3 H pz 12 -0.537858 1 O px + 50 2.937341 2 H s 73 -2.737191 3 H s + 72 -2.131494 3 H s 49 2.032603 2 H s + 15 -1.530620 1 O px 57 -0.981321 2 H px + 59 0.975800 2 H pz 80 -0.826898 3 H px + 82 -0.807604 3 H pz 12 -0.537115 1 O px - Vector 12 Occ=0.000000D+00 E= 1.477619D-01 - MO Center= -1.0D-02, -1.2D-14, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.477620D-01 + MO Center= -1.1D-02, 5.0D-12, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206117 1 O px 72 2.863070 3 H s - 49 -2.802993 2 H s 73 2.155934 3 H s - 50 -2.142512 2 H s 12 1.389662 1 O px - 48 -0.940663 2 H s 71 0.939939 3 H s - 31 0.579401 1 O d 1 + 15 3.206109 1 O px 72 2.864242 3 H s + 49 -2.801762 2 H s 73 2.156195 3 H s + 50 -2.142237 2 H s 12 1.389650 1 O px + 48 -0.940665 2 H s 71 0.939913 3 H s + 31 0.579398 1 O d 1 77 0.145468 3 H px - Vector 13 Occ=0.000000D+00 E= 1.680168D-01 - MO Center= -1.9D-03, 5.3D-15, -1.8D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.680169D-01 + MO Center= -2.0D-03, -2.4D-12, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437526 1 O s 49 -1.646799 2 H s - 72 -1.646813 3 H s 82 -0.995793 3 H pz - 59 -0.979316 2 H pz 57 -0.619083 2 H px - 80 0.605113 3 H px 17 0.458333 1 O pz - 4 0.442421 1 O s 30 -0.424056 1 O d 0 + 5 3.437442 1 O s 49 -1.646759 2 H s + 72 -1.646774 3 H s 82 -0.996117 3 H pz + 59 -0.978981 2 H pz 57 -0.619371 2 H px + 80 0.604843 3 H px 17 0.458347 1 O pz + 4 0.442403 1 O s 30 -0.424057 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.910773D-01 - MO Center= -1.2D-02, 3.4D-15, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.910772D-01 + MO Center= -1.2D-02, -4.1D-12, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 81 -1.595649 3 H py 58 1.568711 2 H py - 28 -0.471762 1 O d -2 55 0.230523 2 H py - 78 -0.230478 3 H py 88 -0.187092 3 H d -2 - 65 -0.183218 2 H d -2 89 -0.167612 3 H d -1 - 66 0.166467 2 H d -1 + 81 -1.596172 3 H py 58 1.568159 2 H py + 28 -0.471756 1 O d -2 55 0.230519 2 H py + 78 -0.230473 3 H py 88 -0.187167 3 H d -2 + 65 -0.183137 2 H d -2 89 -0.167633 3 H d -1 + 66 0.166442 2 H d -1 41 0.072111 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.138609D-01 - MO Center= 1.1D-02, -8.3D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.138611D-01 + MO Center= 1.1D-02, -1.7D-10, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.984149 1 O py 58 -1.747655 2 H py - 81 -1.696846 3 H py 13 1.489020 1 O py - 29 -0.395459 1 O d -1 55 -0.278854 2 H py - 78 -0.265063 3 H py 65 0.250697 2 H d -2 - 88 -0.243308 3 H d -2 + 16 1.984144 1 O py 58 -1.748667 2 H py + 81 -1.695828 3 H py 13 1.489027 1 O py + 29 -0.395457 1 O d -1 55 -0.279133 2 H py + 78 -0.264790 3 H py 65 0.250844 2 H d -2 + 88 -0.243159 3 H d -2 66 -0.135671 2 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.157209D-01 - MO Center= 2.3D-03, 8.2D-14, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.157210D-01 + MO Center= 2.4D-03, 1.5D-10, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579608 1 O s 49 -3.865743 2 H s - 72 -3.841239 3 H s 17 -2.513403 1 O pz - 14 -2.002485 1 O pz 4 1.474266 1 O s - 48 -1.103901 2 H s 71 -1.053107 3 H s - 59 0.644686 2 H pz 82 0.623866 3 H pz + 5 7.579602 1 O s 49 -3.866230 2 H s + 72 -3.840748 3 H s 17 -2.513399 1 O pz + 14 -2.002494 1 O pz 4 1.474283 1 O s + 48 -1.104929 2 H s 71 -1.052105 3 H s + 59 0.645103 2 H pz 82 0.623452 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.079964D-01 - MO Center= -1.2D-02, 5.2D-15, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.079961D-01 + MO Center= -1.3D-02, -3.6D-13, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 80 4.096714 3 H px 57 3.971867 2 H px - 15 -3.415087 1 O px 72 3.345690 3 H s - 49 -2.998922 2 H s 59 1.833905 2 H pz - 82 -1.682095 3 H pz 12 -1.194091 1 O px - 50 0.858039 2 H s 73 -0.804032 3 H s + 80 4.099632 3 H px 57 3.969620 2 H px + 15 -3.414562 1 O px 72 3.353973 3 H s + 49 -2.992962 2 H s 59 1.836532 2 H pz + 82 -1.678508 3 H pz 12 -1.193694 1 O px + 50 0.858731 2 H s 73 -0.802504 3 H s - Vector 18 Occ=0.000000D+00 E= 3.126911D-01 - MO Center= -2.6D-01, 1.8D-15, -8.2D-01, r^2= 7.9D+00 + Vector 18 Occ=0.000000D+00 E= 3.126837D-01 + MO Center= -2.7D-01, 3.5D-13, -8.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.669286 1 O s 72 -5.394434 3 H s - 49 -4.314689 2 H s 4 4.115086 1 O s - 80 -2.197963 3 H px 82 -2.031750 3 H pz - 57 1.955412 2 H px 59 -1.531952 2 H pz - 73 -0.957013 3 H s 50 -0.539574 2 H s + 5 8.665243 1 O s 72 -5.412798 3 H s + 49 -4.291646 2 H s 4 4.113212 1 O s + 80 -2.201547 3 H px 82 -2.040867 3 H pz + 57 1.950253 2 H px 59 -1.521335 2 H pz + 73 -0.964896 3 H s 50 -0.531078 2 H s - Vector 19 Occ=0.000000D+00 E= 3.249133D-01 - MO Center= 2.7D-01, 1.0D-15, -9.0D-01, r^2= 7.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.249218D-01 + MO Center= 2.8D-01, 4.8D-13, -9.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 8.302061 2 H s 72 -7.282246 3 H s - 57 -3.188669 2 H px 80 -2.804428 3 H px - 59 2.314667 2 H pz 50 2.077159 2 H s - 82 -1.981335 3 H pz 15 -1.947253 1 O px - 73 -1.935435 3 H s 12 -1.649465 1 O px + 49 8.320066 2 H s 72 -7.260448 3 H s + 57 -3.195519 2 H px 80 -2.796312 3 H px + 59 2.320375 2 H pz 50 2.079228 2 H s + 82 -1.974062 3 H pz 15 -1.946448 1 O px + 73 -1.931982 3 H s 12 -1.648797 1 O px - Vector 20 Occ=0.000000D+00 E= 4.552494D-01 - MO Center= -5.1D-03, 4.3D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.552495D-01 + MO Center= -5.3D-03, 2.7D-12, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -9.702796 3 H s 49 9.637440 2 H s - 12 -3.627997 1 O px 15 -3.030643 1 O px - 80 -2.478919 3 H px 57 -2.443806 2 H px - 31 -1.960835 1 O d 1 48 1.942527 2 H s - 71 -1.899950 3 H s 50 1.497548 2 H s + 72 -9.704058 3 H s 49 9.636088 2 H s + 12 -3.627986 1 O px 15 -3.030636 1 O px + 80 -2.479606 3 H px 57 -2.443090 2 H px + 31 -1.960828 1 O d 1 48 1.943363 2 H s + 71 -1.899085 3 H s 50 1.497460 2 H s - Vector 21 Occ=0.000000D+00 E= 4.950403D-01 - MO Center= -3.4D-03, 7.6D-16, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.950408D-01 + MO Center= -3.5D-03, 7.9D-13, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945172 1 O s 72 -4.447369 3 H s - 49 -4.408754 2 H s 4 1.573012 1 O s - 32 1.195120 1 O d 2 82 -1.131751 3 H pz - 59 -1.110324 2 H pz 17 -0.929974 1 O pz - 30 -0.898793 1 O d 0 14 0.867981 1 O pz + 5 6.945110 1 O s 72 -4.448100 3 H s + 49 -4.407943 2 H s 4 1.572993 1 O s + 32 1.195125 1 O d 2 82 -1.132168 3 H pz + 59 -1.109886 2 H pz 17 -0.929970 1 O pz + 30 -0.898790 1 O d 0 14 0.867974 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450733D-01 - MO Center= -1.9D-03, -6.0D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.450735D-01 + MO Center= -1.9D-03, -8.5D-13, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.133782 1 O s 49 -1.982975 2 H s - 72 -1.992316 3 H s 14 -1.955449 1 O pz - 17 -1.890962 1 O pz 30 1.609759 1 O d 0 - 59 1.019637 2 H pz 82 1.004461 3 H pz - 4 0.987604 1 O s 80 -0.616664 3 H px + 5 3.133756 1 O s 49 -1.982774 2 H s + 72 -1.992486 3 H s 14 -1.955457 1 O pz + 17 -1.890960 1 O pz 30 1.609759 1 O d 0 + 59 1.019944 2 H pz 82 1.004162 3 H pz + 4 0.987612 1 O s 80 -0.616897 3 H px + + Vector 23 Occ=0.000000D+00 E= 5.663563D-01 + MO Center= -5.3D-03, 3.2D-11, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.540104 1 O py 58 -1.393249 2 H py + 13 1.349980 1 O py 29 -1.348430 1 O d -1 + 81 -1.294814 3 H py 66 -0.391669 2 H d -1 + 89 -0.371503 3 H d -1 55 -0.331736 2 H py + 78 -0.299031 3 H py 65 0.208711 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681965D-01 + MO Center= 1.6D-03, -4.7D-12, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936080 1 O d -2 81 1.739855 3 H py + 58 -1.676698 2 H py 88 0.581378 3 H d -2 + 65 0.569467 2 H d -2 78 0.493073 3 H py + 55 -0.488960 2 H py 89 0.424071 3 H d -1 + 66 -0.406328 2 H d -1 41 -0.216370 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.584231D-01 + MO Center= -9.2D-04, -6.8D-14, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.458111 1 O s 71 2.265182 3 H s + 48 2.189309 2 H s 72 -2.063005 3 H s + 49 -2.032465 2 H s 4 -1.318749 1 O s + 32 -1.244815 1 O d 2 17 -0.672982 1 O pz + 30 0.657302 1 O d 0 80 -0.644657 3 H px + + Vector 26 Occ=0.000000D+00 E= 6.874684D-01 + MO Center= 2.8D-03, -3.7D-11, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.964286 1 O py 58 -1.542577 2 H py + 81 -1.519040 3 H py 29 -1.298579 1 O d -1 + 65 0.966459 2 H d -2 88 -0.956172 3 H d -2 + 16 0.833360 1 O py 55 -0.598863 2 H py + 78 -0.571598 3 H py 10 -0.440929 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.024499D-01 + MO Center= -5.0D-03, 1.3D-11, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.816902 1 O s 4 8.766415 1 O s + 14 -6.366805 1 O pz 49 -5.797368 2 H s + 72 -5.700862 3 H s 48 -4.525228 2 H s + 71 -4.331246 3 H s 54 1.478811 2 H px + 77 -1.458545 3 H px 17 -1.300131 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.375550D-01 + MO Center= -2.1D-03, -6.7D-12, -4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257635 1 O py 29 0.757670 1 O d -1 + 66 -0.655657 2 H d -1 89 -0.641565 3 H d -1 + 10 -0.379179 1 O py 88 0.365188 3 H d -2 + 65 -0.354735 2 H d -2 58 -0.307103 2 H py + 81 -0.289570 3 H py 7 -0.151481 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.381095D-01 + MO Center= -9.7D-03, 4.3D-13, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -2.144438 3 H s 48 2.128982 2 H s + 72 2.101542 3 H s 49 -2.052811 2 H s + 31 -1.709088 1 O d 1 12 -0.953491 1 O px + 82 0.743504 3 H pz 59 -0.722868 2 H pz + 80 0.464525 3 H px 57 0.429387 2 H px + + Vector 30 Occ=0.000000D+00 E= 7.688592D-01 + MO Center= -1.5D-02, 2.9D-12, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 -0.918746 3 H d -1 66 0.904334 2 H d -1 + 81 -0.648316 3 H py 58 0.626274 2 H py + 88 -0.467774 3 H d -2 65 -0.457373 2 H d -2 + 28 -0.195809 1 O d -2 23 -0.112032 1 O d -2 + 41 0.038575 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.899266D-01 + MO Center= -3.4D-03, -2.1D-12, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.787401 1 O px 15 3.193277 1 O px + 72 3.202010 3 H s 49 -2.949701 2 H s + 82 2.837234 3 H pz 59 -2.776499 2 H pz + 48 -2.235741 2 H s 71 2.019948 3 H s + 57 -1.552172 2 H px 80 -1.425036 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.939100D-01 + MO Center= 4.7D-03, 2.0D-12, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.238523 1 O s 49 -2.733248 2 H s + 72 -2.521610 3 H s 71 2.272250 3 H s + 48 2.156980 2 H s 32 -1.671355 1 O d 2 + 80 -1.126302 3 H px 30 -1.099482 1 O d 0 + 57 0.952031 2 H px 14 0.902097 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.578940D-01 + MO Center= -3.0D-01, 5.3D-13, -8.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.642125 1 O s 72 -5.269518 3 H s + 5 4.816830 1 O s 49 -3.176523 2 H s + 80 -2.377641 3 H px 82 -2.060949 3 H pz + 59 -1.754655 2 H pz 57 1.310906 2 H px + 14 1.233072 1 O pz 91 1.190625 3 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.649800D-01 + MO Center= 3.1D-01, 1.1D-13, -5.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 8.452626 2 H s 72 -7.157908 3 H s + 57 -4.095433 2 H px 80 -3.556025 3 H px + 31 2.118589 1 O d 1 48 -1.911917 2 H s + 71 1.642592 3 H s 59 1.524992 2 H pz + 69 1.372374 2 H d 2 12 1.315760 1 O px + + Vector 35 Occ=0.000000D+00 E= 8.855435D-01 + MO Center= 4.1D-03, -3.3D-12, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.804089 2 H d -1 89 0.794275 3 H d -1 + 29 -0.688998 1 O d -1 13 -0.555301 1 O py + 88 0.500732 3 H d -2 65 -0.497120 2 H d -2 + 81 0.466238 3 H py 58 0.461093 2 H py + 10 -0.420254 1 O py 16 -0.397436 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.728066D-01 + MO Center= -2.7D-04, -8.4D-14, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.661506 1 O d 1 48 -1.463794 2 H s + 71 1.443073 3 H s 49 1.405661 2 H s + 72 -1.407709 3 H s 68 -1.040886 2 H d 1 + 91 -1.030106 3 H d 1 67 0.967051 2 H d 0 + 90 -0.971603 3 H d 0 12 -0.480476 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.019431D+00 + MO Center= -1.7D-02, -4.1D-13, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.462208 1 O s 48 -1.323333 2 H s + 69 1.026959 2 H d 2 92 1.013800 3 H d 2 + 71 -1.007723 3 H s 90 -0.834076 3 H d 0 + 5 0.827023 1 O s 67 -0.823454 2 H d 0 + 80 0.674167 3 H px 49 -0.632533 2 H s + + Vector 38 Occ=0.000000D+00 E= 1.032001D+00 + MO Center= 1.6D-03, 2.3D-12, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.337560 2 H d -2 88 -1.328393 3 H d -2 + 28 1.243641 1 O d -2 66 -0.678089 2 H d -1 + 89 0.673044 3 H d -1 58 0.425189 2 H py + 81 -0.421754 3 H py 55 -0.096963 2 H py + 78 0.092422 3 H py 23 -0.066952 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083841D+00 + MO Center= 1.6D-02, 8.4D-13, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.682992 1 O px 49 -10.687318 2 H s + 72 10.632864 3 H s 48 -8.574523 2 H s + 71 8.574005 3 H s 31 4.914728 1 O d 1 + 57 2.617665 2 H px 80 2.598355 3 H px + 15 2.241362 1 O px 77 1.694576 3 H px + + Vector 40 Occ=0.000000D+00 E= 1.288317D+00 + MO Center= -3.9D-02, -1.4D-12, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.741061 1 O d -2 78 2.229135 3 H py + 55 -2.109815 2 H py 81 1.343458 3 H py + 58 -1.267352 2 H py 89 1.061045 3 H d -1 + 66 -1.012908 2 H d -1 88 0.895890 3 H d -2 + 65 0.821687 2 H d -2 41 -0.318951 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319734D+00 + MO Center= 5.4D-04, -8.4D-13, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.084727 1 O pz 30 -2.706811 1 O d 0 + 4 2.380409 1 O s 56 -2.135718 2 H pz + 79 -2.114858 3 H pz 32 2.033895 1 O d 2 + 5 1.880456 1 O s 72 -1.486786 3 H s + 49 -1.473954 2 H s 59 -1.229464 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.343557D+00 + MO Center= 3.7D-02, 1.4D-12, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.163580 1 O py 55 -2.289947 2 H py + 78 -2.124055 3 H py 29 -2.088853 1 O d -1 + 58 -1.437000 2 H py 81 -1.339154 3 H py + 65 1.150950 2 H d -2 88 -1.093802 3 H d -2 + 16 0.859141 1 O py 66 -0.833315 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.530403D+00 + MO Center= 1.2D-03, -2.0D-12, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.303630 1 O s 5 9.545181 1 O s + 49 -6.997560 2 H s 72 -6.804069 3 H s + 14 -6.216015 1 O pz 48 -5.973018 2 H s + 71 -5.638959 3 H s 54 2.822047 2 H px + 77 -2.806330 3 H px 17 -1.522468 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.576315D+00 + MO Center= -6.0D-03, 8.5D-14, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.488096 1 O px 71 4.011888 3 H s + 48 -3.916475 2 H s 72 2.959575 3 H s + 49 -2.725432 2 H s 79 2.565818 3 H pz + 56 -2.520753 2 H pz 15 2.087061 1 O px + 82 2.088722 3 H pz 59 -2.065414 2 H pz + + Vector 45 Occ=0.000000D+00 E= 1.679113D+00 + MO Center= -6.7D-02, -1.5D-14, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -4.320253 3 H s 49 4.113954 2 H s + 12 4.069592 1 O px 71 2.580659 3 H s + 48 -2.498810 2 H s 31 2.028988 1 O d 1 + 80 -1.990551 3 H px 57 -1.909964 2 H px + 77 -1.703451 3 H px 54 -1.683867 2 H px + + Vector 46 Occ=0.000000D+00 E= 1.797452D+00 + MO Center= 4.8D-02, -2.6D-13, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.469539 2 H s 5 -1.310137 1 O s + 72 1.221796 3 H s 14 -1.120671 1 O pz + 48 -0.990068 2 H s 2 -0.912057 1 O s + 4 -0.791353 1 O s 68 0.751106 2 H d 1 + 91 -0.665106 3 H d 1 45 0.650623 1 O f 2 + + Vector 47 Occ=0.000000D+00 E= 1.928064D+00 + MO Center= 6.1D-03, 3.9D-12, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990283 1 O d -1 40 0.726858 1 O f -3 + 29 -0.626128 1 O d -1 16 0.361244 1 O py + 88 0.282966 3 H d -2 65 -0.279723 2 H d -2 + 81 -0.210078 3 H py 13 -0.205166 1 O py + 58 -0.198738 2 H py 89 0.086756 3 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982256D+00 + MO Center= -6.6D-03, -1.4D-13, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.893000 1 O f -2 23 0.874490 1 O d -2 + 28 -0.850431 1 O d -2 65 0.268676 2 H d -2 + 88 0.249051 3 H d -2 66 -0.218146 2 H d -1 + 89 0.210368 3 H d -1 58 0.152585 2 H py + 81 -0.150146 3 H py 55 0.132541 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007428D+00 + MO Center= -1.7D-03, -1.7D-12, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.908048 1 O s 48 -6.426377 2 H s + 71 -6.178888 3 H s 14 -4.453358 1 O pz + 5 1.740062 1 O s 54 1.301943 2 H px + 77 -1.198898 3 H px 56 -1.181460 2 H pz + 32 1.161131 1 O d 2 79 -1.110556 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060975D+00 + MO Center= 7.7D-03, -1.2D-12, 2.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.594684 1 O s 5 4.756047 1 O s + 72 -3.932916 3 H s 49 -3.861986 2 H s + 14 -3.292734 1 O pz 48 -3.049927 2 H s + 71 -2.918997 3 H s 77 -2.297750 3 H px + 54 2.275828 2 H px 80 -1.292295 3 H px + + Vector 51 Occ=0.000000D+00 E= 2.105690D+00 + MO Center= -1.8D-04, -9.4D-13, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.292085 1 O f -1 29 -1.097953 1 O d -1 + 13 0.831661 1 O py 55 -0.509444 2 H py + 78 -0.508829 3 H py 65 0.383429 2 H d -2 + 66 0.383701 2 H d -1 88 -0.381252 3 H d -2 + 89 0.372792 3 H d -1 40 -0.202064 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.115832D+00 + MO Center= -2.6D-02, -6.2D-15, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.227406 2 H s 72 -3.930502 3 H s + 31 1.966022 1 O d 1 54 -1.958954 2 H px + 57 -1.682759 2 H px 80 -1.655552 3 H px + 77 -1.573346 3 H px 56 1.296507 2 H pz + 9 -1.219367 1 O px 4 -1.139997 1 O s + + Vector 53 Occ=0.000000D+00 E= 2.158921D+00 + MO Center= 3.3D-02, -4.0D-12, 8.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.009879 1 O s 48 -8.480626 2 H s + 71 -7.896143 3 H s 14 -5.748397 1 O pz + 32 2.086115 1 O d 2 5 1.839113 1 O s + 77 -1.750539 3 H px 54 1.519824 2 H px + 79 -1.258564 3 H pz 56 -1.108611 2 H pz + + Vector 54 Occ=0.000000D+00 E= 2.367750D+00 + MO Center= 2.1D-03, 2.2D-12, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.600272 1 O px 71 11.637153 3 H s + 48 -11.419971 2 H s 49 -8.259335 2 H s + 72 8.236388 3 H s 31 4.059385 1 O d 1 + 79 2.469105 3 H pz 56 -2.446821 2 H pz + 77 2.270107 3 H px 54 2.158528 2 H px + + Vector 55 Occ=0.000000D+00 E= 2.374400D+00 + MO Center= -8.6D-04, 1.1D-12, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.757494 1 O py 55 -2.424975 2 H py + 78 -2.400250 3 H py 40 1.487682 1 O f -3 + 29 -1.323314 1 O d -1 24 -1.067408 1 O d -1 + 58 -0.931384 2 H py 81 -0.929607 3 H py + 88 -0.759971 3 H d -2 65 0.754761 2 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.413288D+00 + MO Center= -5.4D-03, -6.4D-13, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.770772 1 O s 14 2.782266 1 O pz + 79 -2.398276 3 H pz 56 -2.337271 2 H pz + 30 -1.693675 1 O d 0 71 -1.217906 3 H s + 48 -1.168582 2 H s 25 -1.153832 1 O d 0 + 27 1.035314 1 O d 2 72 -0.995056 3 H s + + Vector 57 Occ=0.000000D+00 E= 2.505247D+00 + MO Center= 4.0D-03, 9.8D-14, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -4.530820 3 H s 48 4.318857 2 H s + 77 -2.704401 3 H px 54 -2.675648 2 H px + 31 -2.165037 1 O d 1 44 1.895281 1 O f 1 + 72 -1.340243 3 H s 49 1.271087 2 H s + 56 -1.172445 2 H pz 67 -1.139126 2 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549432D+00 + MO Center= -3.4D-03, -3.5D-13, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.690578 2 H py 78 -2.646769 3 H py + 28 -1.969026 1 O d -2 41 1.698603 1 O f -2 + 23 -1.344254 1 O d -2 65 -0.920980 2 H d -2 + 88 -0.921753 3 H d -2 58 0.905774 2 H py + 81 -0.894224 3 H py 66 0.721238 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.228627D+00 + MO Center= -5.3D-02, -6.0D-15, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.954997 2 H s 71 -1.883859 3 H s + 12 -1.574375 1 O px 72 1.164900 3 H s + 70 1.010288 3 H s 49 -0.984288 2 H s + 47 -0.892163 2 H s 56 0.835473 2 H pz + 79 -0.726269 3 H pz 44 -0.706048 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.320211D+00 + MO Center= 4.5D-02, 1.8D-14, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.888650 1 O s 49 -1.200840 2 H s + 72 -1.119146 3 H s 47 -1.055469 2 H s + 70 -0.952849 3 H s 45 -0.853975 1 O f 2 + 32 0.734728 1 O d 2 30 -0.716889 1 O d 0 + 79 -0.588792 3 H pz 43 0.580203 1 O f 0 + + Vector 61 Occ=0.000000D+00 E= 3.541489D+00 + MO Center= 5.3D-03, -4.0D-13, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006761 1 O py 7 0.999545 1 O py + 61 -0.341391 2 H d -1 84 -0.336855 3 H d -1 + 60 0.321650 2 H d -2 83 -0.320583 3 H d -2 + 65 -0.289348 2 H d -2 88 0.275909 3 H d -2 + 16 -0.246766 1 O py 66 0.247238 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.641240D+00 + MO Center= -1.5D-02, 6.0D-15, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 -0.631937 3 H d -1 61 0.621000 2 H d -1 + 83 0.453139 3 H d -2 60 0.443391 2 H d -2 + 65 -0.416519 2 H d -2 88 -0.414867 3 H d -2 + 52 -0.297871 2 H py 75 0.298664 3 H py + 89 0.272359 3 H d -1 66 -0.268659 2 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.791812D+00 + MO Center= -5.3D-02, 4.1D-14, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.262913 1 O s 14 -1.828265 1 O pz + 71 -1.236515 3 H s 54 1.154990 2 H px + 48 -1.075998 2 H s 77 -1.045738 3 H px + 5 1.002985 1 O s 30 0.861906 1 O d 0 + 49 -0.783598 2 H s 72 -0.713848 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.865209D+00 + MO Center= 3.9D-02, -3.7D-14, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.730289 1 O px 48 -1.995291 2 H s + 71 1.808425 3 H s 31 1.438574 1 O d 1 + 77 -1.199202 3 H px 54 -1.086332 2 H px + 72 -0.968001 3 H s 80 -0.963273 3 H px + 57 -0.921930 2 H px 49 0.823526 2 H s + + Vector 65 Occ=0.000000D+00 E= 3.910364D+00 + MO Center= -1.0D-02, 6.2D-15, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.667900 1 O py 78 -1.105603 3 H py + 55 -1.084648 2 H py 29 -0.694120 1 O d -1 + 75 0.637289 3 H py 52 0.612724 2 H py + 60 0.558327 2 H d -2 83 -0.549875 3 H d -2 + 42 0.537394 1 O f -1 61 0.458962 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990296D+00 + MO Center= 2.1D-02, -1.1D-14, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.688664 2 H py 78 -1.606652 3 H py + 28 -1.222753 1 O d -2 52 -0.896902 2 H py + 75 0.865922 3 H py 66 0.504690 2 H d -1 + 89 -0.490752 3 H d -1 60 -0.480468 2 H d -2 + 83 -0.469881 3 H d -2 23 -0.296730 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001665D+00 + MO Center= -8.6D-03, -6.5D-13, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.124592 1 O py 78 -1.535357 3 H py + 55 -1.504950 2 H py 29 -0.844512 1 O d -1 + 75 0.756313 3 H py 52 0.729174 2 H py + 61 -0.606451 2 H d -1 84 -0.593316 3 H d -1 + 10 0.475327 1 O py 65 0.450363 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009732D+00 + MO Center= 2.0D-02, 6.5D-13, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.867585 1 O s 56 -2.410428 2 H pz + 79 -2.271025 3 H pz 14 1.587729 1 O pz + 30 -1.499595 1 O d 0 48 -1.445103 2 H s + 49 -1.269376 2 H s 5 1.259311 1 O s + 71 -1.176611 3 H s 32 1.123708 1 O d 2 + + Vector 69 Occ=0.000000D+00 E= 4.063594D+00 + MO Center= -3.2D-02, 1.2D-14, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.017284 1 O px 71 3.360976 3 H s + 48 -3.312421 2 H s 72 2.647594 3 H s + 49 -2.520395 2 H s 79 2.077960 3 H pz + 56 -1.945099 2 H pz 9 1.354323 1 O px + 82 0.977325 3 H pz 15 0.926286 1 O px + + Vector 70 Occ=0.000000D+00 E= 4.202462D+00 + MO Center= -8.3D-03, 2.2D-14, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.480465 1 O s 5 4.562487 1 O s + 48 -4.211521 2 H s 49 -3.839106 2 H s + 71 -3.739232 3 H s 72 -3.634766 3 H s + 14 -3.050927 1 O pz 54 2.575462 2 H px + 77 -2.514098 3 H px 11 -1.972819 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.339328D+00 + MO Center= -3.4D-03, 4.2D-14, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.800914 1 O px 71 3.253428 3 H s + 48 -2.751425 2 H s 31 1.610049 1 O d 1 + 54 -0.977303 2 H px 79 0.929688 3 H pz + 51 0.770475 2 H px 56 -0.731753 2 H pz + 74 0.723311 3 H px 77 -0.678381 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.694552D+00 + MO Center= -3.5D-02, 1.6D-13, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.733698 1 O d -2 78 1.680948 3 H py + 55 -1.605987 2 H py 41 -1.324386 1 O f -2 + 83 0.882364 3 H d -2 28 0.854353 1 O d -2 + 60 0.822977 2 H d -2 84 0.782819 3 H d -1 + 61 -0.752472 2 H d -1 52 -0.397586 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.731069D+00 + MO Center= -8.0D-02, -9.1D-14, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.594287 3 H s 48 -5.048425 2 H s + 77 3.928475 3 H px 72 3.732492 3 H s + 54 3.570242 2 H px 49 -3.371008 2 H s + 9 2.639907 1 O px 12 2.224944 1 O px + 26 1.514827 1 O d 1 80 1.226865 3 H px + + Vector 74 Occ=0.000000D+00 E= 4.787664D+00 + MO Center= 5.5D-03, 3.8D-14, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -3.278761 2 H s 12 3.187986 1 O px + 48 -3.180479 2 H s 56 -2.977313 2 H pz + 72 2.903248 3 H s 79 2.671563 3 H pz + 9 2.292753 1 O px 71 2.263097 3 H s + 44 1.727856 1 O f 1 62 -0.912419 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.800952D+00 + MO Center= 7.1D-02, -1.9D-13, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.345326 1 O s 48 -3.821361 2 H s + 71 -2.968320 3 H s 54 2.241830 2 H px + 5 2.035208 1 O s 49 -1.816767 2 H s + 14 -1.649695 1 O pz 72 -1.597067 3 H s + 77 -1.586849 3 H px 79 -1.450858 3 H pz + + Vector 76 Occ=0.000000D+00 E= 4.997508D+00 + MO Center= 3.0D-02, -8.0D-15, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.800181 1 O py 13 1.786166 1 O py + 55 -1.656725 2 H py 78 -1.485239 3 H py + 24 -1.168015 1 O d -1 60 0.904868 2 H d -2 + 40 0.891482 1 O f -3 83 -0.835320 3 H d -2 + 7 -0.732347 1 O py 29 -0.690527 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.170610D+00 + MO Center= 2.8D-03, -5.1D-14, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.745445 1 O s 71 -6.338585 3 H s + 48 -6.272086 2 H s 14 -3.547575 1 O pz + 27 1.980324 1 O d 2 5 1.955739 1 O s + 79 -1.854040 3 H pz 56 -1.805194 2 H pz + 11 -1.545200 1 O pz 32 1.455964 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.608448D+00 + MO Center= 6.4D-03, 4.7D-14, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.954550 1 O s 48 -6.013768 2 H s + 71 -5.770949 3 H s 14 -4.647892 1 O pz + 11 -3.003390 1 O pz 54 2.006082 2 H px + 77 -1.993398 3 H px 5 1.974070 1 O s + 25 1.234404 1 O d 0 49 -1.208999 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.950965D+00 + MO Center= -1.4D-03, 1.4D-13, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 8.445338 3 H s 48 -8.306441 2 H s + 12 7.928265 1 O px 49 -4.130634 2 H s + 72 4.148332 3 H s 9 3.412935 1 O px + 31 2.620400 1 O d 1 26 2.203911 1 O d 1 + 77 2.060294 3 H px 54 1.952949 2 H px + + Vector 80 Occ=0.000000D+00 E= 6.129213D+00 + MO Center= 1.1D-03, -8.2D-16, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154578 1 O f -1 42 -0.717110 1 O f -1 + 33 -0.434884 1 O f -3 13 -0.363917 1 O py + 29 0.363721 1 O d -1 78 0.260015 3 H py + 55 0.257459 2 H py 40 0.212956 1 O f -3 + 65 -0.190885 2 H d -2 88 0.187616 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.299941D+00 + MO Center= -2.1D-05, 4.7D-14, -1.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.295514 1 O s 36 0.932510 1 O f 0 + 14 -0.882182 1 O pz 48 -0.857270 2 H s + 38 0.719827 1 O f 2 71 -0.714792 3 H s + 54 0.430601 2 H px 5 0.402204 1 O s + 77 -0.391722 3 H px 11 0.378580 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529593D+00 + MO Center= -3.8D-03, -2.0D-13, 1.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990312 1 O d -1 33 -0.954375 1 O f -3 + 19 -0.705689 1 O d -1 10 -0.672712 1 O py + 35 -0.439415 1 O f -1 29 -0.426969 1 O d -1 + 83 0.399909 3 H d -2 60 -0.385058 2 H d -2 + 75 0.354073 3 H py 52 0.341586 2 H py + + Vector 83 Occ=0.000000D+00 E= 6.596513D+00 + MO Center= -2.2D-02, 3.2D-14, 6.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.547915 1 O py 19 1.003330 1 O d -1 + 78 -0.827464 3 H py 33 -0.737906 1 O f -3 + 24 -0.732164 1 O d -1 55 -0.729706 2 H py + 40 0.505821 1 O f -3 88 -0.315519 3 H d -2 + 89 -0.307538 3 H d -1 81 -0.302962 3 H py + + Vector 84 Occ=0.000000D+00 E= 6.673099D+00 + MO Center= -6.5D-03, 4.1D-14, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.311471 1 O d 0 20 -1.089468 1 O d 0 + 14 -1.056412 1 O pz 4 0.752357 1 O s + 56 0.540811 2 H pz 77 -0.542156 3 H px + 79 0.539910 3 H pz 22 -0.469084 1 O d 2 + 11 -0.458672 1 O pz 32 -0.452483 1 O d 2 + + Vector 85 Occ=0.000000D+00 E= 6.687801D+00 + MO Center= 4.9D-03, -1.1D-12, 3.5D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -2.017388 3 H s 48 1.915538 2 H s + 9 -1.636765 1 O px 26 -1.068264 1 O d 1 + 39 1.011153 1 O f 3 54 -0.883004 2 H px + 12 -0.802445 1 O px 77 -0.801301 3 H px + 37 -0.707745 1 O f 1 31 -0.697967 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.691675D+00 + MO Center= 1.8D-02, 1.0D-12, 1.7D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.141084 1 O d -2 23 -1.068912 1 O d -2 + 55 1.010406 2 H py 78 -0.919782 3 H py + 41 0.631774 1 O f -2 34 -0.560831 1 O f -2 + 65 -0.431110 2 H d -2 28 -0.419849 1 O d -2 + 88 -0.394242 3 H d -2 58 0.301648 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.713826D+00 + MO Center= 1.0D-02, -1.2D-14, 1.0D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.206469 1 O f -2 23 1.197277 1 O d -2 + 18 -0.547417 1 O d -2 52 -0.462343 2 H py + 60 0.447118 2 H d -2 75 0.411916 3 H py + 83 0.410199 3 H d -2 61 -0.393964 2 H d -1 + 28 -0.368045 1 O d -2 84 0.362012 3 H d -1 + + Vector 88 Occ=0.000000D+00 E= 6.885289D+00 + MO Center= 1.0D-02, 1.6D-14, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.402857 1 O pz 38 0.896356 1 O f 2 + 2 0.890501 1 O s 4 -0.837311 1 O s + 71 0.795326 3 H s 48 0.775313 2 H s + 36 -0.713126 1 O f 0 56 -0.688492 2 H pz + 1 0.666592 1 O s 53 0.617937 2 H pz + + Vector 89 Occ=0.000000D+00 E= 7.247730D+00 + MO Center= -2.5D-02, -1.1D-14, 5.1D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.852134 1 O s 71 -1.977982 3 H s + 27 1.864671 1 O d 2 25 -1.390383 1 O d 0 + 70 -1.008010 3 H s 22 -0.963792 1 O d 2 + 79 -0.957104 3 H pz 56 -0.861697 2 H pz + 54 -0.748102 2 H px 12 -0.641901 1 O px + + Vector 90 Occ=0.000000D+00 E= 7.271461D+00 + MO Center= 2.9D-02, 1.9D-14, 1.7D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.316166 2 H s 12 -2.902674 1 O px + 71 -2.767325 3 H s 26 -2.418583 1 O d 1 + 9 -1.843688 1 O px 49 1.300741 2 H s + 72 -1.263007 3 H s 47 1.251706 2 H s + 37 1.044386 1 O f 1 51 -0.904762 2 H px + + Vector 91 Occ=0.000000D+00 E= 8.098115D+00 + MO Center= -4.3D-03, 1.1D-14, -8.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.075601 2 H s 71 -5.013221 3 H s + 9 -3.930076 1 O px 12 -3.071057 1 O px + 54 -1.998089 2 H px 77 -1.986343 3 H px + 79 -1.896857 3 H pz 56 1.883554 2 H pz + 49 1.797725 2 H s 72 -1.776197 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.444619D+01 + MO Center= 6.2D-03, 1.5D-14, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.476606 1 O s 1 4.650931 1 O s + 4 3.789766 1 O s 48 -2.960390 2 H s + 11 -2.916030 1 O pz 3 -2.690804 1 O s + 71 -2.578392 3 H s 54 2.107913 2 H px + 77 -1.937263 3 H px 56 -1.861130 2 H pz center of mass @@ -5995,9 +13921,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.277416915157 0.000000000000 -0.024329655197 - 0.000000000000 6.503088681766 0.000000000000 - -0.024329655197 0.000000000000 4.225671766609 + 2.277419767920 0.000000000000 -0.025301896898 + 0.000000000000 6.503096826603 0.000000000000 + -0.025301896898 0.000000000000 4.225677058683 Multipole analysis of the density --------------------------------- @@ -6006,16 +13932,16 @@ TDDFT h2o BP86/aug-cc-pVTZ - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 -0.002228 0.001540 0.001540 -0.005307 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.002317 0.001601 0.001601 -0.005519 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.711195 -0.359306 -0.359306 0.007416 - 2 2 0 0 -3.365448 -3.779153 -3.779153 4.192859 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.007357 -0.007791 -0.007791 0.022940 - 2 0 2 0 -5.847489 -2.923744 -2.923744 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.850119 -3.442865 -3.442865 2.035611 + 2 2 0 0 -3.365445 -3.779155 -3.779155 4.192864 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.007651 -0.008102 -0.008102 0.023856 + 2 0 2 0 -5.847488 -2.923744 -2.923744 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.850117 -3.442865 -3.442865 2.035614 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -6053,7 +13979,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -6074,84 +14000,101 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000462752 + Grid integrated density: 10.000000461378 Requested integration accuracy: 0.10E-13 - SCF residual: 2.914645359041009E-006 + SCF residual: 3.028648592905139E-006 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 72.3 + Start time 231.0 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_3.aoresp_fiao_f1 -File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.76D+01 72.7 - 2 6 4.83D+01 73.2 - 3 9 7.74D+00 73.7 - 4 12 1.24D+00 74.3 - 5 15 1.08D-01 74.8 - 6 18 4.29D-03 75.3 - 7 21 7.02D-04 75.8 - 8 24 4.92D-05 76.3 + 1 3 2.11D+00 235.4 + 2 6 1.85D+00 240.8 + 3 9 1.59D-01 245.8 + 4 12 1.66D-02 250.4 + 5 15 4.70D-04 254.4 + 6 18 6.20D-05 259.3 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0441 -0.0000 0.0433 - 2 -0.0000 10.7150 -0.0000 - 3 0.0433 0.0000 10.7332 + 1 11.0441 -0.0000 0.0450 + 2 -0.0000 10.7150 0.0000 + 3 0.0450 0.0000 10.7332 + + Imaginary part: + + 1 2 3 + 1 0.0425 -0.0000 0.0005 + 2 -0.0000 0.0971 0.0000 + 3 0.0005 0.0000 0.0580 + + ------------------------------------------ + average: 10.83077 + I 0.06585 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0440654 -0.0000000 0.0432741 - Y -0.0000000 10.7150395 -0.0000000 - Z 0.0432740 0.0000000 10.7331850 + X 11.0440804 -0.0000000 0.0450040 + Y -0.0000000 10.7150376 0.0000000 + Z 0.0450041 0.0000000 10.7331770 ----------------------------------------------- - Eigenvalues = 11.0499767 10.7150395 10.7272737 - Isotropic = 10.8307633 - Anisotropic = 0.2686198 + Eigenvalues = 11.0504638 10.7150376 10.7267936 + Isotropic = 10.8307650 + Anisotropic = 0.3297054 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0425087 -0.0000000 0.0004791 + Y -0.0000000 0.0970659 0.0000000 + Z 0.0004791 0.0000000 0.0579710 + ----------------------------------------------- + Eigenvalues = 0.0424939 0.0970659 0.0579859 + Isotropic = 0.0658485 + Anisotropic = 0.0487101 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0425 -0.0000 0.0005 - 2 0.0000 0.0971 0.0000 - 3 0.0005 0.0000 0.0580 - - average: 10.8307632788792 + I 6.584866678156355E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4284 0.0000 - 2 0.7417 0.0000 -0.0397 - 3 -0.0000 0.0336 0.0000 + 1 -0.0000 0.4284 -0.0000 + 2 0.7417 0.0000 -0.0413 + 3 -0.0000 0.0349 -0.0000 Imaginary part: 1 2 3 - 1 -0.0000 -0.0371 0.0000 - 2 -0.0798 0.0000 0.0041 - 3 0.0000 -0.0031 -0.0000 - average: 1.678247634627806E-008 + I -2.759615256334544E-008 - - Exiting AOResponse driver routine - Stepsize : 1.039961178127260E-002 + 1 -0.0000 0.0371 -0.0000 + 2 0.0798 0.0000 -0.0043 + 3 -0.0000 0.0032 -0.0000 - 3784.84 REAL 28.513731 - 3784.84 IMAGINARY 0.003232 - 3784.84 TOTAL 28.516963 + ------------------------------------------ + average: -0.00000 + I -0.00000 + + Exiting AOResponse driver routine + Stepsize : 1.039961178127605E-002 + + 3784.84 REAL 30.839037 + 3784.84 IMAGINARY 0.003496 + 3784.84 TOTAL 30.842533 Writing mini: ./h2o_raman_3.raman_0007-0009_nblock @@ -6161,14 +14104,14 @@ File ./h2o_raman_3.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Writing modecounter= 3 Showing rminfo: (start,last,rmmodes,nfreq,plot,width)=( 1, 9, 3, 1,normal , 20.00000000) -rminfo( 1)=( 1593.05642635, 0.83564325, 0.00030869, 0.83595193) -rminfo( 2)=( 3680.51406505, 115.86668956, 0.01314894, 115.87983849) -rminfo( 3)=( 3784.84130061, 28.51373082, 0.00323226, 28.51696308) +rminfo( 1)=( 1593.05655098, 0.90502516, 0.00033421, 0.90535937) +rminfo( 2)=( 3680.51464544, 121.05062865, 0.01373721, 121.06436586) +rminfo( 3)=( 3784.84160885, 30.83903723, 0.00349557, 30.84253279) Raman scattering data written to ./h2o_raman_3.normal - Task times cpu: 33.3s wall: 42.5s + Task times cpu: 148.9s wall: 239.7s NWChem Input Module @@ -6185,25 +14128,31 @@ rminfo( 3)=( 3784.84130061, 28.51373082, 0.00323226, 28.51696308) ------------------------------ create destroy get put acc scatter gather read&inc -calls: 8394 8399 6.12e+05 6.43e+05 1.45e+05 5006 0 2860 -number of processes/call 3.17e+00 1.16e+00 4.21e+00 0.00e+00 0.00e+00 -bytes total: 1.09e+09 5.72e+07 4.34e+08 4.80e+01 0.00e+00 2.29e+04 -bytes remote: 9.41e+08 2.79e+07 4.00e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 609408 bytes +calls: 6633 6633 2.01e+06 1.80e+06 1.17e+06 4385 0 3806 +number of processes/call 3.64e+12 -7.39e+11 6.76e+11 0.00e+00 0.00e+00 +bytes total: 2.21e+09 2.24e+08 2.39e+09 0.00e+00 0.00e+00 3.04e+04 +bytes remote: 5.73e+08 5.03e+07 1.75e+09 -2.48e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 3416384 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 127, address 0x158b2498: + type of elements: double precision + number of elements: 83380738 + address of client space: 0x158b2500 + index for client space: 12111345 + total number of bytes: 667046016 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 24 56 - current total bytes 0 0 - maximum total bytes 320856 113918072 - maximum total K-bytes 321 113919 - maximum total M-bytes 1 114 + current number of blocks 1 0 + maximum number of blocks 25 57 + current total bytes 667046016 0 + maximum total bytes 668546376 113918056 + maximum total K-bytes 668547 113919 + maximum total M-bytes 669 114 CITATION @@ -6224,19 +14173,20 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, 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, 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. 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, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 39.9s wall: 78.1s + Total times cpu: 161.1s wall: 259.6s diff --git a/QA/tests/h2o_raman_4/h2o_raman_4.out b/QA/tests/h2o_raman_4/h2o_raman_4.out index a998290931..22608be1ce 100644 --- a/QA/tests/h2o_raman_4/h2o_raman_4.out +++ b/QA/tests/h2o_raman_4/h2o_raman_4.out @@ -1,5 +1,4 @@ - argument 1 = ./h2o_raman_4.nw -All connections between all procs tested: SUCCESS + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/h2o_raman_4/h2o_raman_4.nw @@ -51,7 +50,7 @@ task dft raman - Northwest Computational Chemistry Package (NWChem) 6.6 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -59,7 +58,7 @@ task dft raman Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2015 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -84,31 +83,32 @@ task dft raman Job information --------------- - hostname = g0 - program = /dtemp/niri/exec/nwchem66-09222015 - date = Tue Sep 22 17:04:54 2015 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Fri Sep 27 02:00:14 2019 - compiled = Tue_Sep_22_16:02:45_2015 - source = /home/niri/nwchem/cascade/nwchem-6.6 - nwchem branch = 6.6 - nwchem revision = 27461 - ga revision = 10584 - input = ./h2o_raman_4.nw + compiled = Thu_Sep_26_22:43:35_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem + nwchem branch = Development + nwchem revision = cd4eb9a3 + ga revision = 5.7.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/h2o_raman_4/h2o_raman_4.nw prefix = h2o_raman_4. data base = ./h2o_raman_4.db status = startup - nproc = 32 - time left = 1765s + nproc = 3 + time left = -1s Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 208704544 doubles = 1592.3 Mbytes + stack = 208704541 doubles = 1592.3 Mbytes + global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) + total = 834818173 doubles = 6369.2 Mbytes verify = yes hardfail = no @@ -139,6 +139,8 @@ task dft raman ------ auto-z ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" @@ -214,10 +216,6 @@ task dft raman - library name resolved from: environment - library file name is: < - /home/scicons/cascade/apps/nwchem-6.5/src/basis/libraries/> - Basis "ao basis" -> "" (spherical) ----- O (Oxygen) @@ -314,6 +312,7 @@ task dft raman TDDFT h2o BP86/aug-cc-pVTZ + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -417,9 +416,9 @@ task dft raman This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -445,7 +444,7 @@ task dft raman 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. @@ -457,11 +456,11 @@ task dft raman Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 Superposition of Atomic Density Guess @@ -478,39 +477,39 @@ task dft raman HOMO = -0.479146 LUMO = 0.009494 - Time after variat. SCF: 8.9 - Time prior to 1st pass: 8.9 + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 411542558 + Max. records in memory = 9 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.08 13079236 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 125.21 125209808 + Stack Space remaining (MW): 208.70 208703948 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4209090825 -8.55D+01 6.82D-03 4.71D-01 9.1 - d= 0,ls=0.0,diis 2 -76.3451351811 7.58D-02 3.89D-03 1.31D+00 9.1 - d= 0,ls=0.0,diis 3 -76.4635023712 -1.18D-01 5.50D-04 3.25D-02 9.2 - d= 0,ls=0.0,diis 4 -76.4659494805 -2.45D-03 8.92D-05 8.00D-04 9.3 - d= 0,ls=0.0,diis 5 -76.4660251827 -7.57D-05 1.50D-05 8.01D-06 9.3 - d= 0,ls=0.0,diis 6 -76.4660260200 -8.37D-07 2.27D-06 1.17D-07 9.4 - d= 0,ls=0.0,diis 7 -76.4660260301 -1.01D-08 1.58D-07 1.26D-09 9.4 - d= 0,ls=0.0,diis 8 -76.4660260302 -1.21D-10 1.35D-08 4.86D-12 9.5 + d= 0,ls=0.0,diis 1 -76.4209090824 -8.55D+01 6.82D-03 4.71D-01 0.8 + d= 0,ls=0.0,diis 2 -76.3451351810 7.58D-02 3.89D-03 1.31D+00 1.4 + d= 0,ls=0.0,diis 3 -76.4635023710 -1.18D-01 5.50D-04 3.25D-02 1.8 + d= 0,ls=0.0,diis 4 -76.4659494804 -2.45D-03 8.92D-05 8.00D-04 2.4 + d= 0,ls=0.0,diis 5 -76.4660251827 -7.57D-05 1.50D-05 8.01D-06 2.9 + d= 0,ls=0.0,diis 6 -76.4660260200 -8.37D-07 2.27D-06 1.17D-07 3.4 + d= 0,ls=0.0,diis 7 -76.4660260301 -1.01D-08 1.58D-07 1.26D-09 4.0 + d= 0,ls=0.0,diis 8 -76.4660260302 -1.20D-10 1.35D-08 4.86D-12 4.4 - Total DFT energy = -76.466026030205 - One electron energy = -122.862097984649 - Coulomb energy = 46.594399688653 - Exchange-Corr. energy = -9.317769116761 + Total DFT energy = -76.466026030214 + One electron energy = -122.862097984667 + Coulomb energy = 46.594399688665 + Exchange-Corr. energy = -9.317769116763 Nuclear repulsion energy = 9.119441382552 Numeric. integr. density = 10.000001897403 - Total iterative time = 0.6s + Total iterative time = 4.0s @@ -518,60 +517,71 @@ task dft raman ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878098D+01 - MO Center= -1.5D-16, -8.4D-18, 1.2D-01, r^2= 1.5D-02 + MO Center= 7.7D-15, 9.7D-18, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974179 1 O s + 1 0.974179 1 O s 3 0.050585 1 O s Vector 2 Occ=2.000000D+00 E=-9.339673D-01 - MO Center= -3.0D-15, -2.7D-16, -8.7D-02, r^2= 5.0D-01 + MO Center= 6.9D-12, -2.8D-15, -8.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481521 1 O s 4 0.277365 1 O s + 3 0.142978 1 O s 47 0.095718 2 H s + 70 0.095718 3 H s 11 -0.082555 1 O pz + 48 0.080540 2 H s 71 0.080540 3 H s + 8 -0.070646 1 O pz 5 0.033548 1 O s Vector 3 Occ=2.000000D+00 E=-4.850122D-01 - MO Center= 2.3D-15, 1.7D-16, -9.6D-02, r^2= 7.8D-01 + MO Center= -4.3D-12, -1.7D-16, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.324514 1 O px 6 0.301665 1 O px 48 0.228415 2 H s 71 -0.228415 3 H s + 47 0.147989 2 H s 70 -0.147989 3 H s + 12 0.141408 1 O px 49 0.052868 2 H s + 72 -0.052868 3 H s 56 0.025527 2 H pz Vector 4 Occ=2.000000D+00 E=-3.479937D-01 - MO Center= -4.8D-15, -1.7D-15, 1.8D-01, r^2= 7.5D-01 + MO Center= 3.1D-12, -5.9D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359025 1 O pz 4 0.347780 1 O s 8 0.320073 1 O pz 14 0.204348 1 O pz 2 0.201613 1 O s 48 -0.176063 2 H s - 71 -0.176063 3 H s + 71 -0.176063 3 H s 5 0.101461 1 O s + 47 -0.086803 2 H s 70 -0.086803 3 H s Vector 5 Occ=2.000000D+00 E=-2.701046D-01 - MO Center= -5.6D-16, -1.5D-16, 7.2D-02, r^2= 7.2D-01 + MO Center= 1.7D-12, 2.9D-15, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428090 1 O py 7 0.364992 1 O py - 13 0.323481 1 O py + 13 0.323481 1 O py 16 0.054226 1 O py + 55 0.031605 2 H py 78 0.031605 3 H py Vector 6 Occ=0.000000D+00 E=-3.172497D-02 - MO Center= 8.9D-14, 2.1D-15, -7.8D-01, r^2= 7.3D+00 + MO Center= 1.9D-09, -4.7D-16, -7.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.491133 1 O s 50 -0.467854 2 H s 73 -0.467854 3 H s 4 0.368247 1 O s 49 -0.354418 2 H s 72 -0.354418 3 H s - 14 -0.191310 1 O pz + 14 -0.191310 1 O pz 2 0.149455 1 O s + 48 -0.142961 2 H s 71 -0.142961 3 H s Vector 7 Occ=0.000000D+00 E= 1.551591D-02 - MO Center= 9.0D-13, 1.2D-16, -7.6D-01, r^2= 1.5D+01 + MO Center= 1.1D-09, 8.9D-16, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.668862 2 H s 73 -2.668862 3 H s 49 0.814387 2 H s 72 -0.814387 3 H s 15 -0.648799 1 O px 12 -0.342808 1 O px 48 0.159539 2 H s 71 -0.159539 3 H s + 9 -0.126023 1 O px 59 0.106436 2 H pz Vector 8 Occ=0.000000D+00 E= 6.650085D-02 - MO Center= 2.1D-12, -2.8D-14, -5.4D-02, r^2= 1.4D+01 + MO Center= 2.0D-09, -4.6D-15, -5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.427495 1 O s 49 -2.151189 2 H s @@ -581,14 +591,17 @@ task dft raman 80 -0.679097 3 H px 59 -0.544366 2 H pz Vector 9 Occ=0.000000D+00 E= 9.413783D-02 - MO Center= 3.0D-15, 2.9D-14, 3.5D-01, r^2= 7.1D+00 + MO Center= 9.9D-12, 1.9D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.498969 1 O py 58 -0.313568 2 H py - 81 -0.313568 3 H py + 81 -0.313568 3 H py 10 -0.143883 1 O py + 29 -0.136782 1 O d -1 7 -0.133451 1 O py + 13 -0.055690 1 O py 65 0.045164 2 H d -2 + 88 -0.045164 3 H d -2 66 -0.031270 2 H d -1 Vector 10 Occ=0.000000D+00 E= 9.929854D-02 - MO Center= -2.3D-13, 8.5D-15, 1.6D-01, r^2= 8.2D+00 + MO Center= -2.9D-11, -9.9D-15, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.444642 1 O pz 49 0.507814 2 H s @@ -598,7 +611,7 @@ task dft raman 4 0.309097 1 O s 57 0.300298 2 H px Vector 11 Occ=0.000000D+00 E= 1.022251D-01 - MO Center= -2.1D-12, 3.4D-15, -8.3D-01, r^2= 1.1D+01 + MO Center= -5.0D-09, 6.7D-16, -8.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.940552 2 H s 73 -2.940552 3 H s @@ -608,17 +621,17 @@ task dft raman 82 -0.927590 3 H pz 12 -0.565438 1 O px Vector 12 Occ=0.000000D+00 E= 1.479623D-01 - MO Center= 9.5D-13, -1.1D-14, 6.4D-01, r^2= 8.7D+00 + MO Center= 1.8D-10, -4.1D-17, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.196865 1 O px 49 -2.806830 2 H s 72 2.806830 3 H s 50 -2.144384 2 H s 73 2.144384 3 H s 12 1.398485 1 O px 48 -0.949065 2 H s 71 0.949065 3 H s - 31 0.583776 1 O d 1 + 31 0.583776 1 O d 1 54 0.135334 2 H px Vector 13 Occ=0.000000D+00 E= 1.686730D-01 - MO Center= -5.4D-14, -2.7D-15, -1.9D-01, r^2= 6.2D+00 + MO Center= 4.7D-11, -5.2D-15, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.369602 1 O s 49 -1.626885 2 H s @@ -628,27 +641,27 @@ task dft raman 4 0.437173 1 O s 30 -0.427721 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.915048D-01 - MO Center= -8.0D-14, 6.6D-15, -5.0D-01, r^2= 5.9D+00 + MO Center= 1.5D-11, 5.2D-16, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.596935 2 H py 81 -1.596935 3 H py 28 -0.473639 1 O d -2 55 0.235063 2 H py 78 -0.235063 3 H py 65 -0.186953 2 H d -2 88 -0.186953 3 H d -2 66 0.168551 2 H d -1 - 89 -0.168551 3 H d -1 + 89 -0.168551 3 H d -1 41 0.072966 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138476D-01 - MO Center= 7.1D-14, 5.1D-14, -2.7D-01, r^2= 6.3D+00 + MO Center= -2.3D-11, 1.6D-13, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.986271 1 O py 58 -1.727290 2 H py 81 -1.727290 3 H py 13 1.509212 1 O py 29 -0.399224 1 O d -1 55 -0.278141 2 H py 78 -0.278141 3 H py 65 0.247567 2 H d -2 - 88 -0.247567 3 H d -2 + 88 -0.247567 3 H d -2 66 -0.135387 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.159430D-01 - MO Center= -1.3D-12, -6.0D-14, 2.3D-01, r^2= 6.8D+00 + MO Center= -3.5D-10, -1.7D-13, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.572020 1 O s 49 -3.849437 2 H s @@ -658,7 +671,7 @@ task dft raman 59 0.640329 2 H pz 82 0.640329 3 H pz Vector 17 Occ=0.000000D+00 E= 3.085504D-01 - MO Center= 1.3D-12, 3.8D-15, -3.0D-01, r^2= 8.0D+00 + MO Center= -6.0D-10, -1.0D-15, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 4.126608 2 H px 80 4.126608 3 H px @@ -668,17 +681,17 @@ task dft raman 50 0.836354 2 H s 73 -0.836354 3 H s Vector 18 Occ=0.000000D+00 E= 3.141721D-01 - MO Center= 3.0D-11, 2.7D-15, -8.2D-01, r^2= 8.0D+00 + MO Center= 5.2D-10, -3.1D-15, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.824769 1 O s 49 -4.955274 2 H s + 5 8.824770 1 O s 49 -4.955274 2 H s 72 -4.955274 3 H s 4 4.157586 1 O s 57 2.084038 2 H px 80 -2.084038 3 H px 59 -1.803963 2 H pz 82 -1.803963 3 H pz 50 -0.754804 2 H s 73 -0.754804 3 H s Vector 19 Occ=0.000000D+00 E= 3.264317D-01 - MO Center= -3.1D-11, 3.7D-15, -9.1D-01, r^2= 7.3D+00 + MO Center= -5.9D-11, 7.5D-16, -9.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.979626 2 H s 72 -7.979626 3 H s @@ -688,7 +701,7 @@ task dft raman 15 -1.992020 1 O px 12 -1.675598 1 O px Vector 20 Occ=0.000000D+00 E= 4.550070D-01 - MO Center= 6.6D-14, 4.0D-15, 2.2D-01, r^2= 6.2D+00 + MO Center= 3.3D-11, -5.8D-15, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.787791 2 H s 72 -9.787791 3 H s @@ -698,7 +711,7 @@ task dft raman 71 -1.961322 3 H s 50 1.505700 2 H s Vector 21 Occ=0.000000D+00 E= 4.962259D-01 - MO Center= 2.0D-12, 7.7D-15, -6.4D-01, r^2= 4.1D+00 + MO Center= 3.5D-11, -7.4D-16, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.837980 1 O s 49 -4.358384 2 H s @@ -708,15 +721,715 @@ task dft raman 30 -0.902317 1 O d 0 14 0.872050 1 O pz Vector 22 Occ=0.000000D+00 E= 5.448294D-01 - MO Center= -3.7D-13, 1.4D-14, 2.9D-01, r^2= 4.2D+00 + MO Center= 2.5D-11, 1.6D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.125830 1 O s 49 -1.979604 2 H s - 72 -1.979604 3 H s 14 -1.963456 1 O pz + 72 -1.979604 3 H s 14 -1.963457 1 O pz 17 -1.892946 1 O pz 30 1.613648 1 O d 0 59 1.018440 2 H pz 82 1.018440 3 H pz 4 0.967071 1 O s 57 0.603690 2 H px + Vector 23 Occ=0.000000D+00 E= 5.663064D-01 + MO Center= 2.2D-11, 2.4D-14, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.548183 1 O py 13 1.381455 1 O py + 29 -1.359263 1 O d -1 58 -1.355082 2 H py + 81 -1.355082 3 H py 66 -0.383351 2 H d -1 + 89 -0.383351 3 H d -1 55 -0.323779 2 H py + 78 -0.323779 3 H py 65 0.198020 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.685531D-01 + MO Center= -1.5D-12, 8.7D-15, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936331 1 O d -2 58 -1.721728 2 H py + 81 1.721728 3 H py 65 0.576886 2 H d -2 + 88 0.576886 3 H d -2 55 -0.502795 2 H py + 78 0.502795 3 H py 66 -0.417962 2 H d -1 + 89 0.417962 3 H d -1 41 -0.218098 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.610727D-01 + MO Center= 2.2D-11, 5.3D-16, -9.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.308095 1 O s 48 2.311621 2 H s + 71 2.311621 3 H s 49 -1.953104 2 H s + 72 -1.953104 3 H s 4 -1.497325 1 O s + 32 -1.249456 1 O d 2 14 0.693717 1 O pz + 17 -0.642438 1 O pz 30 0.628253 1 O d 0 + + Vector 26 Occ=0.000000D+00 E= 6.873480D-01 + MO Center= -1.4D-11, -5.7D-14, -5.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.012808 1 O py 58 -1.534448 2 H py + 81 -1.534448 3 H py 29 -1.280039 1 O d -1 + 65 0.951245 2 H d -2 88 -0.951245 3 H d -2 + 16 0.825636 1 O py 55 -0.600694 2 H py + 78 -0.600694 3 H py 10 -0.444886 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.015965D-01 + MO Center= -1.6D-10, 5.0D-14, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.839230 1 O s 4 8.809522 1 O s + 14 -6.411199 1 O pz 49 -5.762473 2 H s + 72 -5.762473 3 H s 48 -4.466607 2 H s + 71 -4.466607 3 H s 54 1.466904 2 H px + 77 -1.466904 3 H px 17 -1.312425 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.379055D-01 + MO Center= 7.2D-12, -5.4D-15, -5.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.192516 1 O py 29 0.785543 1 O d -1 + 66 -0.650826 2 H d -1 89 -0.650826 3 H d -1 + 65 -0.376886 2 H d -2 88 0.376886 3 H d -2 + 10 -0.362226 1 O py 58 -0.276704 2 H py + 81 -0.276704 3 H py 7 -0.145088 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.399293D-01 + MO Center= 2.8D-11, 5.0D-16, -7.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.143394 2 H s 71 -2.143394 3 H s + 49 -2.063218 2 H s 72 2.063218 3 H s + 31 -1.705652 1 O d 1 12 -0.970350 1 O px + 59 -0.712868 2 H pz 82 0.712868 3 H pz + 57 0.451034 2 H px 80 0.451034 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.699007D-01 + MO Center= 4.9D-12, 7.3D-15, -6.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911287 2 H d -1 89 -0.911287 3 H d -1 + 58 0.640308 2 H py 81 -0.640308 3 H py + 65 -0.469852 2 H d -2 88 -0.469852 3 H d -2 + 28 -0.182478 1 O d -2 23 -0.114008 1 O d -2 + 41 0.037914 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.909972D-01 + MO Center= 4.6D-10, -4.9D-15, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.818189 1 O px 15 3.206748 1 O px + 49 -3.040863 2 H s 72 3.040863 3 H s + 59 -2.829383 2 H pz 82 2.829383 3 H pz + 48 -2.128121 2 H s 71 2.128121 3 H s + 57 -1.533395 2 H px 80 -1.533395 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.937573D-01 + MO Center= -4.3D-11, 2.5D-15, -2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.207178 1 O s 49 -2.589296 2 H s + 72 -2.589296 3 H s 48 2.230249 2 H s + 71 2.230249 3 H s 32 -1.664152 1 O d 2 + 30 -1.110700 1 O d 0 57 1.012157 2 H px + 80 -1.012157 3 H px 14 0.904053 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.593261D-01 + MO Center= -6.0D-09, -3.7D-14, -8.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.742909 1 O s 5 4.996874 1 O s + 49 -4.360710 2 H s 72 -4.360710 3 H s + 59 -1.943308 2 H pz 82 -1.943308 3 H pz + 57 1.883597 2 H px 80 -1.883597 3 H px + 14 1.259423 1 O pz 68 -1.113341 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.661996D-01 + MO Center= 5.8D-09, -4.7D-15, -5.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 8.004408 2 H s 72 -8.004408 3 H s + 57 -3.888780 2 H px 80 -3.888780 3 H px + 31 2.151022 1 O d 1 48 -1.778035 2 H s + 71 1.778035 3 H s 12 1.348194 1 O px + 59 1.284833 2 H pz 69 1.283848 2 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.863380D-01 + MO Center= -1.1D-11, 3.3D-14, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.792376 2 H d -1 89 0.792376 3 H d -1 + 29 -0.700978 1 O d -1 13 -0.523230 1 O py + 65 -0.498430 2 H d -2 88 0.498430 3 H d -2 + 58 0.453927 2 H py 81 0.453927 3 H py + 10 -0.421418 1 O py 16 -0.390491 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.743491D-01 + MO Center= 1.5D-11, -1.5D-16, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.637835 1 O d 1 49 1.500278 2 H s + 72 -1.500278 3 H s 48 -1.415009 2 H s + 71 1.415009 3 H s 68 -1.051179 2 H d 1 + 91 -1.051179 3 H d 1 67 0.984455 2 H d 0 + 90 -0.984455 3 H d 0 12 -0.589708 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.022809D+00 + MO Center= -1.1D-10, 2.0D-15, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.586182 1 O s 48 -1.242599 2 H s + 71 -1.242599 3 H s 69 1.031826 2 H d 2 + 92 1.031826 3 H d 2 67 -0.830042 2 H d 0 + 90 -0.830042 3 H d 0 5 0.818742 1 O s + 57 -0.637982 2 H px 80 0.637983 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.034296D+00 + MO Center= -8.7D-12, -3.1D-14, -4.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.340902 2 H d -2 88 -1.340902 3 H d -2 + 28 1.289128 1 O d -2 66 -0.698631 2 H d -1 + 89 0.698631 3 H d -1 58 0.414040 2 H py + 81 -0.414040 3 H py 55 -0.102176 2 H py + 78 0.102176 3 H py 23 -0.066112 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.082140D+00 + MO Center= 1.1D-10, 1.8D-14, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.722657 1 O px 49 -10.894910 2 H s + 72 10.894910 3 H s 48 -8.647523 2 H s + 71 8.647523 3 H s 31 4.911276 1 O d 1 + 57 2.664072 2 H px 80 2.664072 3 H px + 15 2.245807 1 O px 54 1.656101 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.290051D+00 + MO Center= 3.6D-11, 1.5D-14, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.732835 1 O d -2 55 -2.190192 2 H py + 78 2.190192 3 H py 58 -1.319404 2 H py + 81 1.319404 3 H py 66 -1.036669 2 H d -1 + 89 1.036669 3 H d -1 65 0.864695 2 H d -2 + 88 0.864695 3 H d -2 41 -0.324846 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.316162D+00 + MO Center= 5.5D-11, 6.8D-15, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.053264 1 O pz 30 -2.704981 1 O d 0 + 4 2.470412 1 O s 56 -2.146705 2 H pz + 79 -2.146705 3 H pz 32 2.046952 1 O d 2 + 5 1.915352 1 O s 49 -1.505538 2 H s + 72 -1.505538 3 H s 59 -1.225020 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.345356D+00 + MO Center= -3.6D-11, -1.3D-14, -4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.191207 1 O py 55 -2.222117 2 H py + 78 -2.222117 3 H py 29 -2.094822 1 O d -1 + 58 -1.398223 2 H py 81 -1.398223 3 H py + 65 1.116056 2 H d -2 88 -1.116056 3 H d -2 + 16 0.868424 1 O py 66 -0.808595 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.528188D+00 + MO Center= -6.8D-11, -7.7D-15, -9.0D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.472711 1 O s 5 9.526352 1 O s + 49 -6.873864 2 H s 72 -6.873864 3 H s + 14 -6.314863 1 O pz 48 -5.957065 2 H s + 71 -5.957065 3 H s 54 2.814572 2 H px + 77 -2.814572 3 H px 17 -1.522696 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.584369D+00 + MO Center= -9.6D-11, -4.6D-16, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.453804 1 O px 48 -3.922902 2 H s + 71 3.922902 3 H s 49 -2.829656 2 H s + 72 2.829656 3 H s 56 -2.563387 2 H pz + 79 2.563387 3 H pz 15 2.093728 1 O px + 59 -2.095981 2 H pz 82 2.095981 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.685447D+00 + MO Center= 9.4D-11, -3.9D-16, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.170066 1 O px 49 4.187747 2 H s + 72 -4.187747 3 H s 48 -2.551043 2 H s + 71 2.551043 3 H s 31 2.046465 1 O d 1 + 57 -1.952866 2 H px 80 -1.952866 3 H px + 54 -1.729854 2 H px 77 -1.729854 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.803930D+00 + MO Center= -3.0D-12, -1.8D-15, -1.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.357131 2 H s 72 -1.357131 3 H s + 5 1.334640 1 O s 14 1.178043 1 O pz + 2 0.892994 1 O s 48 0.893023 2 H s + 71 0.893023 3 H s 68 -0.700413 2 H d 1 + 91 0.700413 3 H d 1 4 0.653809 1 O s + + Vector 47 Occ=0.000000D+00 E= 1.929635D+00 + MO Center= 5.9D-12, -3.1D-14, 1.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.984613 1 O d -1 40 0.735174 1 O f -3 + 29 -0.623735 1 O d -1 16 0.356914 1 O py + 65 -0.286549 2 H d -2 88 0.286549 3 H d -2 + 13 -0.217497 1 O py 58 -0.197924 2 H py + 81 -0.197924 3 H py 66 0.088438 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.983953D+00 + MO Center= -4.9D-12, -2.4D-15, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.900761 1 O f -2 23 0.868360 1 O d -2 + 28 -0.852653 1 O d -2 65 0.263367 2 H d -2 + 88 0.263367 3 H d -2 66 -0.215873 2 H d -1 + 89 0.215873 3 H d -1 58 0.149426 2 H py + 81 -0.149426 3 H py 55 0.133867 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.006656D+00 + MO Center= 3.3D-11, 1.7D-15, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.667570 1 O s 48 -6.635512 2 H s + 71 -6.635512 3 H s 14 -4.747089 1 O pz + 5 2.002031 1 O s 54 1.378430 2 H px + 77 -1.378430 3 H px 56 -1.214974 2 H pz + 79 -1.214974 3 H pz 32 1.154250 1 O d 2 + + Vector 50 Occ=0.000000D+00 E= 2.063518D+00 + MO Center= 2.8D-11, -2.1D-15, -3.9D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.571395 1 O s 5 4.753902 1 O s + 49 -3.895244 2 H s 72 -3.895244 3 H s + 14 -3.256209 1 O pz 48 -2.983811 2 H s + 71 -2.983811 3 H s 54 2.279047 2 H px + 77 -2.279047 3 H px 57 1.258759 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.107625D+00 + MO Center= -9.3D-14, 2.3D-14, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.294428 1 O f -1 29 -1.094799 1 O d -1 + 13 0.815138 1 O py 55 -0.504492 2 H py + 78 -0.504492 3 H py 66 0.383097 2 H d -1 + 89 0.383097 3 H d -1 65 0.379650 2 H d -2 + 88 -0.379650 3 H d -2 40 -0.214101 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116712D+00 + MO Center= 9.4D-11, -9.2D-17, 2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.208928 2 H s 72 -4.208928 3 H s + 31 1.953396 1 O d 1 54 -1.842976 2 H px + 77 -1.842976 3 H px 57 -1.709203 2 H px + 80 -1.709203 3 H px 9 -1.266535 1 O px + 56 1.228206 2 H pz 79 -1.228206 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.157592D+00 + MO Center= -1.2D-10, 1.8D-14, 8.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.509391 1 O s 48 -8.031598 2 H s + 71 -8.031598 3 H s 14 -5.584206 1 O pz + 32 2.084655 1 O d 2 5 1.553581 1 O s + 54 1.494028 2 H px 77 -1.494028 3 H px + 56 -1.118585 2 H pz 79 -1.118585 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.363493D+00 + MO Center= 1.3D-11, -1.5D-14, 1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.625555 1 O px 48 -11.672916 2 H s + 71 11.672916 3 H s 49 -8.399469 2 H s + 72 8.399469 3 H s 31 4.083249 1 O d 1 + 56 -2.450868 2 H pz 79 2.450868 3 H pz + 54 2.227205 2 H px 77 2.227205 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.372231D+00 + MO Center= 3.7D-14, 1.0D-14, 5.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.781907 1 O py 55 -2.431776 2 H py + 78 -2.431776 3 H py 40 1.478659 1 O f -3 + 29 -1.328520 1 O d -1 24 -1.085452 1 O d -1 + 58 -0.931880 2 H py 81 -0.931880 3 H py + 65 0.750695 2 H d -2 88 -0.750695 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.420667D+00 + MO Center= -4.0D-13, 1.7D-15, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.847959 1 O s 14 2.793045 1 O pz + 56 -2.401247 2 H pz 79 -2.401247 3 H pz + 30 -1.706410 1 O d 0 48 -1.243908 2 H s + 71 -1.243908 3 H s 25 -1.174316 1 O d 0 + 27 1.044051 1 O d 2 59 -0.970772 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.503132D+00 + MO Center= -7.6D-12, -2.7D-15, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.412680 2 H s 71 -4.412680 3 H s + 54 -2.716214 2 H px 77 -2.716214 3 H px + 31 -2.128827 1 O d 1 44 1.892239 1 O f 1 + 49 1.249142 2 H s 72 -1.249142 3 H s + 67 -1.125820 2 H d 0 90 1.125820 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.552854D+00 + MO Center= -6.8D-13, 1.9D-14, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.704762 2 H py 78 -2.704762 3 H py + 28 -1.972574 1 O d -2 41 1.703244 1 O f -2 + 23 -1.365652 1 O d -2 65 -0.920596 2 H d -2 + 88 -0.920596 3 H d -2 58 0.908043 2 H py + 81 -0.908043 3 H py 66 0.729572 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.239981D+00 + MO Center= 3.0D-11, 1.7D-16, -3.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.873581 2 H s 71 -1.873581 3 H s + 12 -1.509423 1 O px 49 -1.098518 2 H s + 72 1.098518 3 H s 47 -0.942615 2 H s + 70 0.942615 3 H s 56 0.780573 2 H pz + 79 -0.780573 3 H pz 44 -0.710878 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.324804D+00 + MO Center= -2.3D-11, -2.6D-15, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.865827 1 O s 49 -1.142464 2 H s + 72 -1.142464 3 H s 47 -1.007034 2 H s + 70 -1.007034 3 H s 45 -0.862865 1 O f 2 + 32 0.754064 1 O d 2 30 -0.743845 1 O d 0 + 43 0.593750 1 O f 0 54 -0.557986 2 H px + + Vector 61 Occ=0.000000D+00 E= 3.548405D+00 + MO Center= -5.0D-14, -7.0D-15, -9.9D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998129 1 O py 10 -0.996781 1 O py + 61 -0.340254 2 H d -1 84 -0.340254 3 H d -1 + 60 0.326117 2 H d -2 83 -0.326117 3 H d -2 + 65 -0.285159 2 H d -2 88 0.285159 3 H d -2 + 16 -0.250547 1 O py 66 0.245110 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.647085D+00 + MO Center= 1.2D-11, -4.3D-17, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.627393 2 H d -1 84 -0.627393 3 H d -1 + 60 0.443491 2 H d -2 83 0.443491 3 H d -2 + 65 -0.426533 2 H d -2 88 -0.426533 3 H d -2 + 52 -0.308835 2 H py 75 0.308835 3 H py + 66 -0.263949 2 H d -1 89 0.263949 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.790247D+00 + MO Center= 5.2D-11, 3.7D-15, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.085894 1 O s 14 -1.870801 1 O pz + 54 1.115382 2 H px 77 -1.115382 3 H px + 48 -1.098827 2 H s 71 -1.098827 3 H s + 5 0.952229 1 O s 30 0.909149 1 O d 0 + 43 -0.729935 1 O f 0 49 -0.698807 2 H s + + Vector 64 Occ=0.000000D+00 E= 3.875420D+00 + MO Center= -7.5D-11, 7.5D-15, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.709885 1 O px 48 -1.815554 2 H s + 71 1.815554 3 H s 31 1.433167 1 O d 1 + 54 -1.232581 2 H px 77 -1.232581 3 H px + 49 0.974521 2 H s 72 -0.974521 3 H s + 57 -0.966776 2 H px 80 -0.966776 3 H px + + Vector 65 Occ=0.000000D+00 E= 3.907298D+00 + MO Center= 4.6D-11, -3.1D-15, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.741490 1 O py 55 -1.147978 2 H py + 78 -1.147978 3 H py 29 -0.724957 1 O d -1 + 52 0.641729 2 H py 75 0.641729 3 H py + 60 0.555339 2 H d -2 83 -0.555339 3 H d -2 + 42 0.537591 1 O f -1 61 0.441193 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.992887D+00 + MO Center= 4.7D-11, -3.4D-15, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.651340 2 H py 78 -1.651340 3 H py + 28 -1.221386 1 O d -2 52 -0.874935 2 H py + 75 0.874934 3 H py 66 0.501712 2 H d -1 + 89 -0.501712 3 H d -1 60 -0.486341 2 H d -2 + 83 -0.486341 3 H d -2 23 -0.297523 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.005634D+00 + MO Center= 8.5D-11, -1.2D-13, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.184401 1 O s 56 -2.363227 2 H pz + 79 -2.363227 3 H pz 48 -1.471814 2 H s + 71 -1.471814 3 H s 30 -1.446390 1 O d 0 + 14 1.435907 1 O pz 5 1.364272 1 O s + 49 -1.240213 2 H s 72 -1.240213 3 H s + + Vector 68 Occ=0.000000D+00 E= 4.007252D+00 + MO Center= -1.1D-10, 1.2D-13, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.092912 1 O py 55 -1.500449 2 H py + 78 -1.500449 3 H py 29 -0.826723 1 O d -1 + 52 0.724327 2 H py 75 0.724327 3 H py + 61 -0.616152 2 H d -1 84 -0.616152 3 H d -1 + 10 0.500375 1 O py 65 0.441434 2 H d -2 + + Vector 69 Occ=0.000000D+00 E= 4.072985D+00 + MO Center= -5.2D-11, -1.4D-15, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.188448 1 O px 48 -3.464609 2 H s + 71 3.464609 3 H s 49 -2.596123 2 H s + 72 2.596123 3 H s 56 -2.067718 2 H pz + 79 2.067718 3 H pz 9 1.369703 1 O px + 59 -0.977186 2 H pz 82 0.977186 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.213111D+00 + MO Center= -3.3D-11, -3.7D-15, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.668303 1 O s 5 4.617813 1 O s + 48 -4.095797 2 H s 71 -4.095797 3 H s + 49 -3.772593 2 H s 72 -3.772593 3 H s + 14 -3.129088 1 O pz 54 2.580312 2 H px + 77 -2.580312 3 H px 11 -2.014845 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.356108D+00 + MO Center= 3.6D-11, -2.1D-15, -3.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.707200 1 O px 48 -2.890748 2 H s + 71 2.890748 3 H s 31 1.592606 1 O d 1 + 54 -0.883130 2 H px 77 -0.883130 3 H px + 56 -0.766924 2 H pz 79 0.766924 3 H pz + 51 0.750213 2 H px 74 0.750213 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.708823D+00 + MO Center= 6.1D-12, -1.1D-14, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.766345 1 O d -2 55 -1.684303 2 H py + 78 1.684303 3 H py 41 -1.336339 1 O f -2 + 28 0.867953 1 O d -2 60 0.853692 2 H d -2 + 83 0.853692 3 H d -2 61 -0.777836 2 H d -1 + 84 0.777836 3 H d -1 52 -0.406019 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.746317D+00 + MO Center= 4.5D-12, 1.7D-14, -4.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 6.024229 2 H s 71 -6.024229 3 H s + 49 4.205647 2 H s 72 -4.205647 3 H s + 54 -3.906778 2 H px 77 -3.906778 3 H px + 9 -3.135099 1 O px 12 -2.918159 1 O px + 56 1.596696 2 H pz 79 -1.596696 3 H pz + + Vector 74 Occ=0.000000D+00 E= 4.795584D+00 + MO Center= 2.7D-13, -8.9D-16, -2.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.719234 1 O px 56 -2.613952 2 H pz + 79 2.613952 3 H pz 49 -2.344385 2 H s + 72 2.344385 3 H s 44 1.779574 1 O f 1 + 9 1.760636 1 O px 48 -1.620782 2 H s + 71 1.620782 3 H s 62 -0.999210 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.819418D+00 + MO Center= -1.7D-11, -7.9D-15, -2.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.248619 1 O s 48 -3.367983 2 H s + 71 -3.367983 3 H s 5 1.990216 1 O s + 54 1.915024 2 H px 77 -1.915024 3 H px + 49 -1.672807 2 H s 72 -1.672807 3 H s + 14 -1.641547 1 O pz 11 -1.460335 1 O pz + + Vector 76 Occ=0.000000D+00 E= 5.016557D+00 + MO Center= -6.9D-12, 5.7D-15, -2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.834497 1 O py 13 1.831082 1 O py + 55 -1.599452 2 H py 78 -1.599452 3 H py + 24 -1.198446 1 O d -1 40 0.892704 1 O f -3 + 60 0.875815 2 H d -2 83 -0.875815 3 H d -2 + 7 -0.733765 1 O py 29 -0.704265 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.174145D+00 + MO Center= 7.2D-12, 2.0D-14, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.048331 1 O s 48 -6.499372 2 H s + 71 -6.499372 3 H s 14 -3.670093 1 O pz + 5 2.001692 1 O s 27 2.001108 1 O d 2 + 56 -1.857914 2 H pz 79 -1.857914 3 H pz + 11 -1.611831 1 O pz 32 1.459610 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.621071D+00 + MO Center= -1.7D-13, -7.2D-15, -1.2D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.660265 1 O s 48 -5.752457 2 H s + 71 -5.752457 3 H s 14 -4.604054 1 O pz + 11 -2.974932 1 O pz 54 1.930575 2 H px + 77 -1.930575 3 H px 5 1.871057 1 O s + 25 1.280520 1 O d 0 49 -1.118357 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.947368D+00 + MO Center= -3.0D-12, -1.5D-14, 3.2D-02, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.373883 2 H s 71 8.373883 3 H s + 12 7.895275 1 O px 49 -4.164707 2 H s + 72 4.164707 3 H s 9 3.407929 1 O px + 31 2.615082 1 O d 1 26 2.203179 1 O d 1 + 54 1.959499 2 H px 77 1.959499 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.131104D+00 + MO Center= -8.2D-14, 1.4D-16, 8.3D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.149686 1 O f -1 42 -0.713855 1 O f -1 + 33 -0.448343 1 O f -3 29 0.362322 1 O d -1 + 13 -0.358791 1 O py 55 0.256756 2 H py + 78 0.256756 3 H py 40 0.219111 1 O f -3 + 65 -0.189334 2 H d -2 88 0.189334 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.316397D+00 + MO Center= -2.2D-13, -6.7D-16, -2.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.238384 1 O s 36 0.923739 1 O f 0 + 14 -0.808820 1 O pz 48 -0.737632 2 H s + 71 -0.737632 3 H s 38 0.718793 1 O f 2 + 11 0.437471 1 O pz 5 0.411737 1 O s + 25 -0.398182 1 O d 0 51 -0.390046 2 H px + + Vector 82 Occ=0.000000D+00 E= 6.532622D+00 + MO Center= 3.4D-14, 3.6D-15, 1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.061442 1 O d -1 33 -0.895154 1 O f -3 + 19 -0.776574 1 O d -1 10 -0.692179 1 O py + 35 -0.440731 1 O f -1 29 -0.401127 1 O d -1 + 60 -0.391012 2 H d -2 83 0.391012 3 H d -2 + 52 0.340980 2 H py 75 0.340980 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.605532D+00 + MO Center= 4.1D-12, 3.2D-15, 5.1D-02, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.571546 1 O py 19 0.950930 1 O d -1 + 33 -0.809360 1 O f -3 55 -0.775475 2 H py + 78 -0.775475 3 H py 24 -0.645560 1 O d -1 + 40 0.517050 1 O f -3 58 -0.298037 2 H py + 81 -0.298037 3 H py 65 0.292831 2 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.678583D+00 + MO Center= 4.8D-14, -9.2D-16, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.345626 1 O d 0 20 -1.104332 1 O d 0 + 14 -1.019483 1 O pz 4 0.600075 1 O s + 56 0.573605 2 H pz 79 0.573605 3 H pz + 32 -0.473844 1 O d 2 22 -0.464901 1 O d 2 + 11 -0.447208 1 O pz 54 0.399647 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.694251D+00 + MO Center= -8.4D-13, -9.7D-14, 3.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.993884 2 H s 71 -1.993884 3 H s + 9 -1.667270 1 O px 26 -1.080450 1 O d 1 + 39 1.026736 1 O f 3 54 -0.830310 2 H px + 77 -0.830310 3 H px 12 -0.820636 1 O px + 31 -0.709319 1 O d 1 37 -0.712553 1 O f 1 + + Vector 86 Occ=0.000000D+00 E= 6.695111D+00 + MO Center= -2.5D-12, 1.0D-13, 6.9D-02, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.401456 1 O d -2 18 -1.258110 1 O d -2 + 55 -0.967960 2 H py 78 0.967960 3 H py + 41 -0.537895 1 O f -2 65 0.394789 2 H d -2 + 88 0.394789 3 H d -2 28 0.279583 1 O d -2 + 66 -0.243501 2 H d -1 89 0.243501 3 H d -1 + + Vector 87 Occ=0.000000D+00 E= 6.724920D+00 + MO Center= -2.8D-12, 1.3D-15, 4.7D-02, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.332944 1 O f -2 23 -0.808274 1 O d -2 + 28 0.476399 1 O d -2 52 0.460797 2 H py + 75 -0.460797 3 H py 60 -0.432680 2 H d -2 + 83 -0.432680 3 H d -2 41 -0.364335 1 O f -2 + 61 0.364983 2 H d -1 84 -0.364983 3 H d -1 + + Vector 88 Occ=0.000000D+00 E= 6.900070D+00 + MO Center= -1.4D-12, 1.3D-15, -2.4D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.398872 1 O pz 38 0.886781 1 O f 2 + 2 0.875020 1 O s 48 0.714527 2 H s + 71 0.714527 3 H s 36 -0.706377 1 O f 0 + 56 -0.696616 2 H pz 79 -0.696616 3 H pz + 4 -0.680581 1 O s 1 0.657395 1 O s + + Vector 89 Occ=0.000000D+00 E= 7.253882D+00 + MO Center= 2.4D-12, 6.6D-16, 5.1D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.917658 1 O s 27 1.932098 1 O d 2 + 25 -1.437941 1 O d 0 48 -1.317526 2 H s + 71 -1.317526 3 H s 22 -0.977294 1 O d 2 + 56 -0.913817 2 H pz 79 -0.913817 3 H pz + 47 -0.823030 2 H s 70 -0.823030 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.291688D+00 + MO Center= -2.8D-12, -8.6D-16, 1.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.066455 2 H s 71 3.066455 3 H s + 12 2.927480 1 O px 26 2.488673 1 O d 1 + 9 1.860243 1 O px 49 -1.297690 2 H s + 72 1.297690 3 H s 47 -1.108370 2 H s + 70 1.108370 3 H s 37 -1.084018 1 O f 1 + + Vector 91 Occ=0.000000D+00 E= 8.132233D+00 + MO Center= -3.6D-13, -8.2D-17, -8.4D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.144722 2 H s 71 -5.144722 3 H s + 9 -3.972485 1 O px 12 -3.098957 1 O px + 54 -2.024496 2 H px 77 -2.024496 3 H px + 56 1.921956 2 H pz 79 -1.921956 3 H pz + 49 1.843381 2 H s 72 -1.843381 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.461793D+01 + MO Center= -2.8D-13, -2.1D-15, -6.8D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.597315 1 O s 1 4.713150 1 O s + 4 4.097614 1 O s 11 -2.994732 1 O pz + 48 -2.929602 2 H s 71 -2.929602 3 H s + 3 -2.681098 1 O s 54 2.082625 2 H px + 77 -2.082625 3 H px 56 -1.859114 2 H pz + center of mass -------------- @@ -735,15 +1448,15 @@ task dft raman - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 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 -0.712863 -0.356432 -0.356432 0.000000 2 2 0 0 -3.386308 -3.752191 -3.752191 4.118075 - 2 1 1 0 0.000000 0.000000 0.000000 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 -5.836453 -2.918226 -2.918226 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.836459 -3.433149 -3.433149 2.029839 @@ -762,9 +1475,9 @@ task dft raman This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -790,7 +1503,7 @@ task dft raman 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. @@ -802,11 +1515,11 @@ task dft raman Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 @@ -827,21 +1540,22 @@ task dft raman atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.225269 -0.000000 -0.000000 -0.005672 + 1 O 0.000000 0.000000 0.225269 -0.000000 0.000000 -0.005672 2 H 1.434935 0.000000 -0.901075 -0.005254 0.000000 0.002836 - 3 H -1.434935 0.000000 -0.901075 0.005254 0.000000 0.002836 + 3 H -1.434935 0.000000 -0.901075 0.005254 -0.000000 0.002836 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.05 | 0.14 | + | CPU | 0.01 | 0.98 | ---------------------------------------- - | WALL | 0.05 | 0.22 | + | WALL | 0.01 | 1.84 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 34.0 +@ 0 -76.46602603 0.0D+00 0.00588 0.00484 0.00000 0.00000 6.9 @@ -857,6 +1571,10 @@ task dft raman 2 Stretch 1 3 0.96532 -0.00588 3 Bend 2 1 3 103.74015 -0.00098 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -892,9 +1610,9 @@ task dft raman This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -920,7 +1638,7 @@ task dft raman 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. @@ -932,48 +1650,48 @@ task dft raman Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 10.1 - Time prior to 1st pass: 10.1 + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 411541200 + Max. records in memory = 9 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.08 13079236 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 125.21 125209808 + Stack Space remaining (MW): 208.70 208703948 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660413621 -8.55D+01 2.13D-04 5.52D-04 10.3 - d= 0,ls=0.0,diis 2 -76.4660632123 -2.19D-05 8.76D-05 2.38D-04 10.4 - d= 0,ls=0.0,diis 3 -76.4660648699 -1.66D-06 4.59D-05 2.22D-04 10.4 - d= 0,ls=0.0,diis 4 -76.4660831634 -1.83D-05 3.16D-06 7.75D-07 10.5 - d= 0,ls=0.0,diis 5 -76.4660832337 -7.02D-08 3.49D-07 1.06D-08 10.5 - d= 0,ls=0.0,diis 6 -76.4660832347 -1.03D-09 1.38D-08 9.63D-12 10.6 + d= 0,ls=0.0,diis 1 -76.4660413604 -8.55D+01 2.13D-04 5.52D-04 7.4 + d= 0,ls=0.0,diis 2 -76.4660632106 -2.19D-05 8.76D-05 2.38D-04 7.9 + d= 0,ls=0.0,diis 3 -76.4660648682 -1.66D-06 4.59D-05 2.22D-04 8.5 + d= 0,ls=0.0,diis 4 -76.4660831617 -1.83D-05 3.16D-06 7.75D-07 9.0 + d= 0,ls=0.0,diis 5 -76.4660832320 -7.02D-08 3.49D-07 1.06D-08 9.5 + d= 0,ls=0.0,diis 6 -76.4660832330 -1.03D-09 1.38D-08 9.63D-12 10.1 - Total DFT energy = -76.466083234694 - One electron energy = -122.715623575290 - Coulomb energy = 46.522775087530 - Exchange-Corr. energy = -9.309455874841 - Nuclear repulsion energy = 9.036221127907 + Total DFT energy = -76.466083233009 + One electron energy = -122.715623575655 + Coulomb energy = 46.522775088095 + Exchange-Corr. energy = -9.309455873338 + Nuclear repulsion energy = 9.036221127890 - Numeric. integr. density = 10.000002457006 + Numeric. integr. density = 10.000002453604 - Total iterative time = 0.5s + Total iterative time = 3.1s @@ -981,60 +1699,71 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878214D+01 - MO Center= -4.3D-10, -4.8D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -4.3D-10, -1.6D-13, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.973964 1 O s + 1 0.973964 1 O s 3 0.050587 1 O s Vector 2 Occ=2.000000D+00 E=-9.299922D-01 - MO Center= -8.2D-10, 5.4D-16, -8.3D-02, r^2= 5.0D-01 + MO Center= -9.2D-10, -3.3D-12, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482989 1 O s 4 0.282226 1 O s + 3 0.143314 1 O s 47 0.094055 2 H s + 70 0.094055 3 H s 11 -0.081715 1 O pz + 48 0.078428 2 H s 71 0.078428 3 H s + 8 -0.069245 1 O pz 5 0.034064 1 O s Vector 3 Occ=2.000000D+00 E=-4.831361D-01 - MO Center= 3.4D-10, -2.4D-17, -9.6D-02, r^2= 7.8D-01 + MO Center= 3.6D-10, -5.6D-11, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325417 1 O px 6 0.300717 1 O px 48 0.225249 2 H s 71 -0.225249 3 H s + 47 0.147086 2 H s 70 -0.147086 3 H s + 12 0.144977 1 O px 49 0.052364 2 H s + 72 -0.052364 3 H s Vector 4 Occ=2.000000D+00 E=-3.463817D-01 - MO Center= -3.1D-10, -1.1D-15, 1.8D-01, r^2= 7.6D-01 + MO Center= 1.1D-10, -9.0D-10, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359603 1 O pz 4 0.344100 1 O s 8 0.320055 1 O pz 14 0.206803 1 O pz 2 0.199619 1 O s 48 -0.175150 2 H s - 71 -0.175150 3 H s + 71 -0.175150 3 H s 5 0.102256 1 O s + 47 -0.086660 2 H s 70 -0.086660 3 H s Vector 5 Occ=2.000000D+00 E=-2.693241D-01 - MO Center= -4.4D-10, 2.0D-15, 7.3D-02, r^2= 7.2D-01 + MO Center= -2.7D-10, 1.1D-10, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428288 1 O py 7 0.365089 1 O py - 13 0.324788 1 O py + 13 0.324788 1 O py 16 0.054779 1 O py + 55 0.031112 2 H py 78 0.031112 3 H py Vector 6 Occ=0.000000D+00 E=-3.268044D-02 - MO Center= 4.4D-09, -9.6D-15, -7.7D-01, r^2= 7.2D+00 + MO Center= -1.5D-09, 4.2D-09, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.474686 1 O s 50 -0.460282 2 H s 73 -0.460282 3 H s 4 0.364473 1 O s 49 -0.352734 2 H s 72 -0.352734 3 H s 14 -0.191694 1 O pz 2 0.151681 1 O s + 48 -0.145215 2 H s 71 -0.145215 3 H s Vector 7 Occ=0.000000D+00 E= 1.495628D-02 - MO Center= -1.1D-08, 5.3D-15, -7.7D-01, r^2= 1.5D+01 + MO Center= -4.9D-09, 4.2D-10, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.612716 2 H s 73 -2.612716 3 H s 49 0.795707 2 H s 72 -0.795707 3 H s 15 -0.641016 1 O px 12 -0.339606 1 O px 48 0.157658 2 H s 71 -0.157658 3 H s + 9 -0.128880 1 O px 59 0.099924 2 H pz Vector 8 Occ=0.000000D+00 E= 6.574366D-02 - MO Center= 4.3D-08, -7.8D-15, -7.2D-02, r^2= 1.4D+01 + MO Center= 4.0D-08, 5.9D-09, -7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.370085 1 O s 49 -2.110737 2 H s @@ -1044,24 +1773,27 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.688523 3 H px 59 -0.541246 2 H pz Vector 9 Occ=0.000000D+00 E= 9.422570D-02 - MO Center= 1.5D-10, -1.4D-15, 3.5D-01, r^2= 7.1D+00 + MO Center= -3.0D-09, -1.2D-08, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.491757 1 O py 58 -0.307444 2 H py - 81 -0.307444 3 H py + 81 -0.307444 3 H py 10 -0.144246 1 O py + 29 -0.134854 1 O d -1 7 -0.133990 1 O py + 13 -0.063434 1 O py 65 0.044982 2 H d -2 + 88 -0.044982 3 H d -2 66 -0.030556 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.868144D-02 - MO Center= -5.4D-08, 4.3D-15, 1.6D-01, r^2= 8.1D+00 + Vector 10 Occ=0.000000D+00 E= 9.868143D-02 + MO Center= -1.3D-07, 1.6D-08, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.467255 1 O pz 49 0.594714 2 H s + 17 1.467255 1 O pz 49 0.594715 2 H s 72 0.594714 3 H s 50 -0.354001 2 H s 73 -0.354001 3 H s 59 -0.301349 2 H pz - 82 -0.301349 3 H pz 57 0.275734 2 H px + 82 -0.301350 3 H pz 57 0.275734 2 H px 80 -0.275734 3 H px 4 0.251059 1 O s Vector 11 Occ=0.000000D+00 E= 1.002086D-01 - MO Center= 1.7D-08, -5.3D-16, -8.2D-01, r^2= 1.1D+01 + MO Center= 7.8D-08, 2.9D-10, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.887615 2 H s 73 -2.887615 3 H s @@ -1071,17 +1803,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 82 -0.903016 3 H pz 12 -0.538022 1 O px Vector 12 Occ=0.000000D+00 E= 1.477023D-01 - MO Center= 1.8D-08, -3.3D-16, 6.4D-01, r^2= 8.8D+00 + MO Center= 2.9D-08, 3.5D-09, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.211003 1 O px 49 -2.844879 2 H s 72 2.844879 3 H s 50 -2.154571 2 H s 73 2.154571 3 H s 12 1.384824 1 O px 48 -0.935707 2 H s 71 0.935707 3 H s - 31 0.577224 1 O d 1 + 31 0.577224 1 O d 1 54 0.144845 2 H px Vector 13 Occ=0.000000D+00 E= 1.677130D-01 - MO Center= 2.0D-08, 5.7D-15, -1.8D-01, r^2= 6.3D+00 + MO Center= 1.5D-08, -3.4D-09, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.468321 1 O s 49 -1.655475 2 H s @@ -1091,27 +1823,27 @@ TDDFT h2o BP86/aug-cc-pVTZ 4 0.444474 1 O s 30 -0.422397 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.908806D-01 - MO Center= 2.7D-09, -5.8D-16, -5.0D-01, r^2= 5.9D+00 + MO Center= 4.5D-09, -3.6D-09, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.575598 2 H py 81 -1.575598 3 H py 28 -0.470898 1 O d -2 55 0.228424 2 H py 78 -0.228424 3 H py 65 -0.184356 2 H d -2 88 -0.184356 3 H d -2 66 0.166365 2 H d -1 - 89 -0.166365 3 H d -1 + 89 -0.166365 3 H d -1 41 0.071731 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138537D-01 - MO Center= -3.3D-09, -7.7D-14, -2.7D-01, r^2= 6.4D+00 + MO Center= -1.9D-09, -2.0D-08, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.983094 1 O py 58 -1.719757 2 H py 81 -1.719757 3 H py 13 1.479191 1 O py 29 -0.393702 1 O d -1 55 -0.268968 2 H py 78 -0.268968 3 H py 65 0.246688 2 H d -2 - 88 -0.246688 3 H d -2 + 88 -0.246688 3 H d -2 66 -0.131235 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.156112D-01 - MO Center= -2.6D-08, 8.2D-14, 2.4D-01, r^2= 6.8D+00 + MO Center= -2.0D-08, 1.0D-08, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.583261 1 O s 49 -3.855146 2 H s @@ -1121,7 +1853,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 0.631100 2 H pz 82 0.631100 3 H pz Vector 17 Occ=0.000000D+00 E= 3.077501D-01 - MO Center= -3.3D-07, -3.5D-15, -3.1D-01, r^2= 8.0D+00 + MO Center= -3.3D-07, -8.9D-11, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 3.987596 2 H px 80 3.987600 3 H px @@ -1131,27 +1863,27 @@ TDDFT h2o BP86/aug-cc-pVTZ 50 0.835142 2 H s 73 -0.835141 3 H s Vector 18 Occ=0.000000D+00 E= 3.121412D-01 - MO Center= 4.8D-07, -3.4D-15, -8.2D-01, r^2= 8.0D+00 + MO Center= 4.5D-07, 6.2D-10, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.670227 1 O s 49 -4.849687 2 H s - 72 -4.849681 3 H s 4 4.128243 1 O s + 72 -4.849682 3 H s 4 4.128243 1 O s 57 2.087233 2 H px 80 -2.087226 3 H px 59 -1.785236 2 H pz 82 -1.785239 3 H pz 50 -0.750973 2 H s 73 -0.750975 3 H s Vector 19 Occ=0.000000D+00 E= 3.240693D-01 - MO Center= -1.5D-07, -1.2D-15, -9.0D-01, r^2= 7.4D+00 + MO Center= -1.2D-07, 1.0D-09, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.737068 2 H s 72 -7.737068 3 H s 57 -2.995707 2 H px 80 -2.995707 3 H px - 59 2.143750 2 H pz 82 -2.143751 3 H pz + 59 2.143751 2 H pz 82 -2.143751 3 H pz 50 2.005772 2 H s 73 -2.005772 3 H s 15 -1.943175 1 O px 12 -1.649512 1 O px Vector 20 Occ=0.000000D+00 E= 4.553791D-01 - MO Center= 4.5D-08, -5.3D-15, 2.2D-01, r^2= 6.2D+00 + MO Center= 4.2D-08, 1.7D-09, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.618988 2 H s 72 -9.618989 3 H s @@ -1161,7 +1893,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 71 -1.901980 3 H s 50 1.497828 2 H s Vector 21 Occ=0.000000D+00 E= 4.944955D-01 - MO Center= -2.2D-08, -9.7D-15, -6.4D-01, r^2= 4.1D+00 + MO Center= -2.2D-08, 5.1D-10, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.995230 1 O s 49 -4.460651 2 H s @@ -1171,7 +1903,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 30 -0.897166 1 O d 0 14 0.865872 1 O pz Vector 22 Occ=0.000000D+00 E= 5.451787D-01 - MO Center= -1.5D-08, 1.5D-15, 2.9D-01, r^2= 4.2D+00 + MO Center= -1.9D-08, 1.8D-09, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.139134 1 O s 49 -1.992376 2 H s @@ -1180,6 +1912,706 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 1.008637 2 H pz 82 1.008637 3 H pz 4 0.997261 1 O s 57 0.614244 2 H px + Vector 23 Occ=0.000000D+00 E= 5.663822D-01 + MO Center= -3.8D-08, 5.7D-09, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.536878 1 O py 29 -1.344161 1 O d -1 + 13 1.335624 1 O py 58 -1.339404 2 H py + 81 -1.339403 3 H py 66 -0.380984 2 H d -1 + 89 -0.380984 3 H d -1 55 -0.311400 2 H py + 78 -0.311400 3 H py 65 0.190805 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.680335D-01 + MO Center= 3.6D-08, -1.8D-09, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936854 1 O d -2 58 -1.703078 2 H py + 81 1.703078 3 H py 65 0.575069 2 H d -2 + 88 0.575070 3 H d -2 55 -0.485872 2 H py + 78 0.485872 3 H py 66 -0.414114 2 H d -1 + 89 0.414114 3 H d -1 41 -0.215695 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.571975D-01 + MO Center= -2.5D-09, 1.9D-09, -9.5D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.519630 1 O s 48 2.191743 2 H s + 71 2.191743 3 H s 49 -2.086969 2 H s + 72 -2.086969 3 H s 4 -1.242790 1 O s + 32 -1.243378 1 O d 2 17 -0.685985 1 O pz + 30 0.670044 1 O d 0 57 0.655307 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.875133D-01 + MO Center= 1.3D-09, 4.2D-09, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.940388 1 O py 58 -1.528659 2 H py + 81 -1.528659 3 H py 29 -1.306960 1 O d -1 + 65 0.965797 2 H d -2 88 -0.965797 3 H d -2 + 16 0.836675 1 O py 55 -0.577686 2 H py + 78 -0.577686 3 H py 10 -0.439009 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.028915D-01 + MO Center= -6.6D-08, 1.0D-08, 6.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.807583 1 O s 4 8.741629 1 O s + 14 -6.344035 1 O pz 49 -5.743742 2 H s + 72 -5.743741 3 H s 48 -4.406592 2 H s + 71 -4.406592 3 H s 54 1.469277 2 H px + 77 -1.469277 3 H px 17 -1.294732 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.372482D-01 + MO Center= 3.7D-08, 1.0D-10, -7.5D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.135266 2 H s 71 -2.135265 3 H s + 49 -2.084138 2 H s 72 2.084138 3 H s + 31 -1.711833 1 O d 1 12 -0.947184 1 O px + 59 -0.742467 2 H pz 82 0.742467 3 H pz + 57 0.445591 2 H px 80 0.445591 3 H px + + Vector 29 Occ=0.000000D+00 E= 7.374065D-01 + MO Center= 3.9D-10, -2.1D-08, -4.4D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.287503 1 O py 29 0.744441 1 O d -1 + 66 -0.647404 2 H d -1 89 -0.647404 3 H d -1 + 10 -0.387156 1 O py 65 -0.351922 2 H d -2 + 88 0.351922 3 H d -2 58 -0.308424 2 H py + 81 -0.308424 3 H py 7 -0.154437 1 O py + + Vector 30 Occ=0.000000D+00 E= 7.683692D-01 + MO Center= -7.1D-10, -1.1D-09, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911671 2 H d -1 89 -0.911671 3 H d -1 + 58 0.636085 2 H py 81 -0.636086 3 H py + 65 -0.459374 2 H d -2 88 -0.459374 3 H d -2 + 28 -0.201934 1 O d -2 23 -0.111163 1 O d -2 + 41 0.038933 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.894711D-01 + MO Center= 6.6D-08, 6.4D-10, -6.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.778048 1 O px 15 3.191520 1 O px + 49 -3.094176 2 H s 72 3.094177 3 H s + 59 -2.800403 2 H pz 82 2.800403 3 H pz + 48 -2.127462 2 H s 71 2.127462 3 H s + 57 -1.471239 2 H px 80 -1.471239 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.939265D-01 + MO Center= -1.4D-08, -1.4D-09, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.259021 1 O s 49 -2.650007 2 H s + 72 -2.650008 3 H s 48 2.210940 2 H s + 71 2.210940 3 H s 32 -1.676593 1 O d 2 + 30 -1.095969 1 O d 0 57 1.054594 2 H px + 80 -1.054593 3 H px 14 0.901311 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.574205D-01 + MO Center= -2.0D-07, 7.5D-10, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.679338 1 O s 5 4.816117 1 O s + 49 -4.229544 2 H s 72 -4.229546 3 H s + 59 -1.918461 2 H pz 82 -1.918461 3 H pz + 57 1.854212 2 H px 80 -1.854212 3 H px + 14 1.239548 1 O pz 68 -1.104893 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.641895D-01 + MO Center= 1.8D-07, -7.2D-11, -5.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.815603 2 H s 72 -7.815603 3 H s + 57 -3.850794 2 H px 80 -3.850794 3 H px + 31 2.129987 1 O d 1 48 -1.797605 2 H s + 71 1.797604 3 H s 12 1.314997 1 O px + 69 1.283198 2 H d 2 92 -1.283198 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.851517D-01 + MO Center= -1.2D-09, -1.7D-09, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.802257 2 H d -1 89 0.802257 3 H d -1 + 29 -0.683056 1 O d -1 13 -0.570436 1 O py + 65 -0.499286 2 H d -2 88 0.499286 3 H d -2 + 58 0.468313 2 H py 81 0.468313 3 H py + 10 -0.419661 1 O py 16 -0.400759 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.720672D-01 + MO Center= 7.8D-09, 2.5D-10, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.672125 1 O d 1 48 -1.471023 2 H s + 71 1.471023 3 H s 49 1.365422 2 H s + 72 -1.365422 3 H s 68 -1.028343 2 H d 1 + 91 -1.028343 3 H d 1 67 0.962403 2 H d 0 + 90 -0.962403 3 H d 0 12 -0.430638 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.017870D+00 + MO Center= 4.2D-08, -1.1D-10, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.403731 1 O s 48 -1.130726 2 H s + 71 -1.130727 3 H s 69 1.015503 2 H d 2 + 92 1.015503 3 H d 2 5 0.829861 1 O s + 67 -0.828391 2 H d 0 90 -0.828391 3 H d 0 + 57 -0.632174 2 H px 80 0.632174 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.030919D+00 + MO Center= 1.0D-09, -1.5D-09, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.329257 2 H d -2 88 -1.329257 3 H d -2 + 28 1.222650 1 O d -2 66 -0.665101 2 H d -1 + 89 0.665101 3 H d -1 58 0.427706 2 H py + 81 -0.427706 3 H py 55 -0.091292 2 H py + 78 0.091292 3 H py 23 -0.067308 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.084609D+00 + MO Center= -4.3D-08, 1.3D-09, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.665647 1 O px 49 -10.555887 2 H s + 72 10.555887 3 H s 48 -8.541454 2 H s + 71 8.541454 3 H s 31 4.917124 1 O d 1 + 57 2.583389 2 H px 80 2.583389 3 H px + 15 2.239787 1 O px 54 1.677448 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.287567D+00 + MO Center= 2.0D-08, -4.2D-10, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.746519 1 O d -2 55 -2.162008 2 H py + 78 2.162008 3 H py 58 -1.300215 2 H py + 81 1.300214 3 H py 66 -1.037754 2 H d -1 + 89 1.037753 3 H d -1 65 0.856958 2 H d -2 + 88 0.856958 3 H d -2 41 -0.316599 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.321364D+00 + MO Center= -1.5D-08, -1.3D-09, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.099526 1 O pz 30 -2.707734 1 O d 0 + 4 2.336302 1 O s 56 -2.114780 2 H pz + 79 -2.114780 3 H pz 32 2.027613 1 O d 2 + 5 1.862341 1 O s 49 -1.467280 2 H s + 72 -1.467279 3 H s 59 -1.225609 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.342600D+00 + MO Center= -1.9D-08, 1.2D-09, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.153029 1 O py 55 -2.200784 2 H py + 78 -2.200785 3 H py 29 -2.087724 1 O d -1 + 58 -1.383901 2 H py 81 -1.383901 3 H py + 65 1.126077 2 H d -2 88 -1.126077 3 H d -2 + 16 0.855057 1 O py 66 -0.800004 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.531523D+00 + MO Center= 5.1D-08, 1.1D-10, -1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.221560 1 O s 5 9.555672 1 O s + 49 -6.915067 2 H s 72 -6.915065 3 H s + 14 -6.168339 1 O pz 48 -5.731693 2 H s + 71 -5.731690 3 H s 54 2.813625 2 H px + 77 -2.813626 3 H px 17 -1.522877 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.572572D+00 + MO Center= -2.6D-08, 4.2D-11, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.506535 1 O px 48 -3.985744 2 H s + 71 3.985747 3 H s 49 -2.849773 2 H s + 72 2.849778 3 H s 56 -2.535064 2 H pz + 79 2.535065 3 H pz 15 2.084485 1 O px + 59 -2.068941 2 H pz 82 2.068941 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.676514D+00 + MO Center= -1.3D-08, -9.2D-11, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.234343 2 H s 72 -4.234343 3 H s + 12 4.030863 1 O px 48 -2.540866 2 H s + 71 2.540866 3 H s 31 2.023988 1 O d 1 + 57 -1.950690 2 H px 80 -1.950690 3 H px + 54 -1.677939 2 H px 77 -1.677939 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.793973D+00 + MO Center= -8.9D-09, -1.3D-10, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.342294 2 H s 72 -1.342294 3 H s + 5 1.299341 1 O s 14 1.097623 1 O pz + 2 0.923103 1 O s 4 0.854712 1 O s + 48 0.771358 2 H s 71 0.771358 3 H s + 68 -0.713301 2 H d 1 91 0.713301 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.927368D+00 + MO Center= -2.3D-09, 1.3D-09, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993055 1 O d -1 40 0.723462 1 O f -3 + 29 -0.627358 1 O d -1 16 0.363294 1 O py + 65 -0.279123 2 H d -2 88 0.279123 3 H d -2 + 58 -0.207383 2 H py 81 -0.207383 3 H py + 13 -0.199653 1 O py 66 0.080019 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.981402D+00 + MO Center= 1.8D-09, 4.3D-10, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.889465 1 O f -2 23 0.877892 1 O d -2 + 28 -0.849851 1 O d -2 65 0.256740 2 H d -2 + 88 0.256740 3 H d -2 66 -0.213436 2 H d -1 + 89 0.213436 3 H d -1 58 0.152483 2 H py + 81 -0.152483 3 H py 55 0.131836 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007783D+00 + MO Center= -1.1D-09, -4.5D-10, 2.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.519675 1 O s 48 -6.131205 2 H s + 71 -6.131205 3 H s 14 -4.303816 1 O pz + 5 1.607680 1 O s 54 1.183508 2 H px + 77 -1.183508 3 H px 32 1.163611 1 O d 2 + 56 -1.110468 2 H pz 79 -1.110468 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.059873D+00 + MO Center= -1.1D-08, 9.4D-10, 3.4D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.608580 1 O s 5 4.753118 1 O s + 49 -3.894269 2 H s 72 -3.894268 3 H s + 14 -3.312147 1 O pz 48 -2.991140 2 H s + 71 -2.991140 3 H s 54 2.289659 2 H px + 77 -2.289659 3 H px 57 1.278654 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.104762D+00 + MO Center= -2.9D-10, -1.1D-09, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.290875 1 O f -1 29 -1.099133 1 O d -1 + 13 0.838510 1 O py 55 -0.510859 2 H py + 78 -0.510859 3 H py 65 0.383451 2 H d -2 + 88 -0.383451 3 H d -2 66 0.375974 2 H d -1 + 89 0.375974 3 H d -1 58 -0.199911 2 H py + + Vector 52 Occ=0.000000D+00 E= 2.115717D+00 + MO Center= -2.5D-08, -5.9D-11, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.034922 2 H s 72 -4.034922 3 H s + 31 1.991608 1 O d 1 54 -1.738140 2 H px + 77 -1.738140 3 H px 57 -1.659876 2 H px + 80 -1.659876 3 H px 9 -1.201092 1 O px + 56 1.157593 2 H pz 79 -1.157593 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.159338D+00 + MO Center= 3.4D-08, -1.1D-09, 9.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.322139 1 O s 48 -8.307741 2 H s + 71 -8.307741 3 H s 14 -5.858496 1 O pz + 32 2.095694 1 O d 2 5 1.991538 1 O s + 54 1.716633 2 H px 77 -1.716634 3 H px + 56 -1.223546 2 H pz 79 -1.223546 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.369637D+00 + MO Center= -1.6D-08, -7.8D-10, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.591879 1 O px 48 -11.467444 2 H s + 71 11.467445 3 H s 49 -8.178339 2 H s + 72 8.178339 3 H s 31 4.050756 1 O d 1 + 56 -2.461089 2 H pz 79 2.461090 3 H pz + 54 2.209495 2 H px 77 2.209495 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.375406D+00 + MO Center= -1.3D-09, -3.1D-10, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.745631 1 O py 55 -2.403456 2 H py + 78 -2.403456 3 H py 40 1.491648 1 O f -3 + 29 -1.321149 1 O d -1 24 -1.058963 1 O d -1 + 58 -0.929736 2 H py 81 -0.929736 3 H py + 65 0.760470 2 H d -2 88 -0.760470 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.409824D+00 + MO Center= 3.4D-08, -5.3D-10, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.737958 1 O s 14 2.777385 1 O pz + 56 -2.353354 2 H pz 79 -2.353352 3 H pz + 30 -1.688395 1 O d 0 48 -1.171391 2 H s + 71 -1.171386 3 H s 25 -1.145110 1 O d 0 + 27 1.032045 1 O d 2 59 -0.961071 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.506044D+00 + MO Center= -1.1D-08, 1.1D-11, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.429587 2 H s 71 -4.429586 3 H s + 54 -2.677186 2 H px 77 -2.677186 3 H px + 31 -2.181658 1 O d 1 44 1.897040 1 O f 1 + 49 1.327990 2 H s 72 -1.327989 3 H s + 67 -1.115573 2 H d 0 90 1.115573 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.547886D+00 + MO Center= 1.1D-09, 8.6D-11, -5.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.651803 2 H py 78 -2.651803 3 H py + 28 -1.967454 1 O d -2 41 1.696582 1 O f -2 + 23 -1.334006 1 O d -2 65 -0.921713 2 H d -2 + 88 -0.921713 3 H d -2 58 0.896304 2 H py + 81 -0.896304 3 H py 66 0.717891 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.223664D+00 + MO Center= 2.9D-09, -5.6D-11, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.945720 2 H s 71 -1.945720 3 H s + 12 -1.606368 1 O px 49 -1.065230 2 H s + 72 1.065230 3 H s 47 -0.957212 2 H s + 70 0.957212 3 H s 56 0.782830 2 H pz + 79 -0.782830 3 H pz 44 -0.704954 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.317450D+00 + MO Center= -6.4D-09, -3.8D-11, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.906655 1 O s 49 -1.173481 2 H s + 72 -1.173481 3 H s 47 -1.005560 2 H s + 70 -1.005560 3 H s 45 -0.852134 1 O f 2 + 32 0.728933 1 O d 2 30 -0.706846 1 O d 0 + 43 0.576142 1 O f 0 56 -0.536855 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.538115D+00 + MO Center= -1.3D-09, 1.9D-10, -9.2D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.011318 1 O py 7 1.000235 1 O py + 61 -0.338460 2 H d -1 84 -0.338460 3 H d -1 + 60 0.318950 2 H d -2 83 -0.318950 3 H d -2 + 65 -0.281253 2 H d -2 88 0.281253 3 H d -2 + 16 -0.244893 1 O py 66 0.239250 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.638632D+00 + MO Center= 1.3D-09, 1.1D-11, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.626108 2 H d -1 84 -0.626108 3 H d -1 + 60 0.450346 2 H d -2 83 0.450346 3 H d -2 + 65 -0.410773 2 H d -2 88 -0.410773 3 H d -2 + 52 -0.293581 2 H py 75 0.293581 3 H py + 66 -0.273416 2 H d -1 89 0.273416 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.792391D+00 + MO Center= 8.8D-09, 8.8D-11, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.345397 1 O s 14 -1.808920 1 O pz + 48 -1.182037 2 H s 71 -1.182037 3 H s + 54 1.093196 2 H px 77 -1.093196 3 H px + 5 1.028175 1 O s 30 0.840047 1 O d 0 + 49 -0.773124 2 H s 72 -0.773124 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.860340D+00 + MO Center= -8.7D-09, -4.5D-11, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.742589 1 O px 48 -1.940367 2 H s + 71 1.940367 3 H s 31 1.442253 1 O d 1 + 54 -1.103758 2 H px 77 -1.103758 3 H px + 57 -0.932680 2 H px 80 -0.932680 3 H px + 49 0.862044 2 H s 72 -0.862044 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.911496D+00 + MO Center= 2.7D-09, -9.7D-11, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.626293 1 O py 55 -1.065271 2 H py + 78 -1.065271 3 H py 29 -0.676714 1 O d -1 + 52 0.614287 2 H py 75 0.614287 3 H py + 60 0.554036 2 H d -2 83 -0.554036 3 H d -2 + 42 0.538049 1 O f -1 61 0.467587 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.989098D+00 + MO Center= -9.3D-09, 4.7D-11, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.645433 2 H py 78 -1.645433 3 H py + 28 -1.223348 1 O d -2 52 -0.884654 2 H py + 75 0.884654 3 H py 66 0.496008 2 H d -1 + 89 -0.496008 3 H d -1 60 -0.469920 2 H d -2 + 83 -0.469920 3 H d -2 23 -0.295730 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 3.999049D+00 + MO Center= 6.0D-09, -1.4D-09, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.144977 1 O py 55 -1.532972 2 H py + 78 -1.532972 3 H py 29 -0.855073 1 O d -1 + 52 0.753660 2 H py 75 0.753660 3 H py + 61 -0.590478 2 H d -1 84 -0.590478 3 H d -1 + 10 0.463382 1 O py 65 0.456491 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.012011D+00 + MO Center= -2.2D-08, 1.4D-09, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.722720 1 O s 56 -2.330344 2 H pz + 79 -2.330344 3 H pz 14 1.656503 1 O pz + 30 -1.523579 1 O d 0 48 -1.236677 2 H s + 71 -1.236677 3 H s 5 1.212067 1 O s + 32 1.130496 1 O d 2 49 -1.121709 2 H s + + Vector 69 Occ=0.000000D+00 E= 4.059199D+00 + MO Center= 3.5D-08, -1.5D-11, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.941183 1 O px 48 -3.280563 2 H s + 71 3.280563 3 H s 49 -2.580945 2 H s + 72 2.580945 3 H s 56 -1.987262 2 H pz + 79 1.987262 3 H pz 9 1.349137 1 O px + 59 -0.943640 2 H pz 82 0.943640 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.197547D+00 + MO Center= -9.6D-09, 9.8D-12, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.406993 1 O s 5 4.542607 1 O s + 48 -3.924836 2 H s 71 -3.924836 3 H s + 49 -3.725184 2 H s 72 -3.725185 3 H s + 14 -3.018172 1 O pz 54 2.532041 2 H px + 77 -2.532041 3 H px 11 -1.956508 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.331586D+00 + MO Center= 7.1D-09, 9.8D-12, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.851811 1 O px 48 -3.062996 2 H s + 71 3.062996 3 H s 31 1.620306 1 O d 1 + 56 -0.862797 2 H pz 79 0.862797 3 H pz + 54 -0.800232 2 H px 77 -0.800232 3 H px + 51 0.746315 2 H px 74 0.746315 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.688313D+00 + MO Center= 5.5D-09, -7.4D-11, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.720789 1 O d -2 55 -1.627453 2 H py + 78 1.627453 3 H py 41 -1.320501 1 O f -2 + 28 0.849572 1 O d -2 60 0.853194 2 H d -2 + 83 0.853194 3 H d -2 61 -0.763740 2 H d -1 + 84 0.763740 3 H d -1 52 -0.392808 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.723731D+00 + MO Center= -9.2D-09, 7.8D-11, -4.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.067808 2 H s 71 -5.067808 3 H s + 54 -3.678167 2 H px 77 -3.678167 3 H px + 49 3.316519 2 H s 72 -3.316519 3 H s + 9 -2.463470 1 O px 12 -1.994830 1 O px + 26 -1.539508 1 O d 1 57 -1.118777 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.785346D+00 + MO Center= 1.6D-07, -8.8D-11, -1.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.277177 1 O px 49 -3.277432 2 H s + 72 3.277430 3 H s 48 -2.976605 2 H s + 71 2.976600 3 H s 56 -2.863163 2 H pz + 79 2.863161 3 H pz 9 2.418855 1 O px + 44 1.710402 1 O f 1 54 0.892159 2 H px + + Vector 75 Occ=0.000000D+00 E= 4.790606D+00 + MO Center= -1.6D-07, -3.4D-11, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.493198 1 O s 48 -3.458934 2 H s + 71 -3.458938 3 H s 5 2.091173 1 O s + 54 1.944159 2 H px 77 -1.944160 3 H px + 49 -1.752477 2 H s 72 -1.752482 3 H s + 14 -1.676404 1 O pz 11 -1.445575 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.987918D+00 + MO Center= -5.1D-09, 1.6D-10, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.784042 1 O py 13 1.764624 1 O py + 55 -1.557696 2 H py 78 -1.557696 3 H py + 24 -1.153995 1 O d -1 40 0.891311 1 O f -3 + 60 0.868011 2 H d -2 83 -0.868011 3 H d -2 + 7 -0.732254 1 O py 29 -0.684437 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.168493D+00 + MO Center= -2.2D-09, -2.0D-11, -7.8D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.601559 1 O s 48 -6.213902 2 H s + 71 -6.213902 3 H s 14 -3.490108 1 O pz + 27 1.969611 1 O d 2 5 1.933573 1 O s + 56 -1.816105 2 H pz 79 -1.816105 3 H pz + 11 -1.514237 1 O pz 32 1.453096 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.602402D+00 + MO Center= 2.7D-09, 2.7D-10, -1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.103302 1 O s 48 -5.963522 2 H s + 71 -5.963522 3 H s 14 -4.671858 1 O pz + 11 -3.018095 1 O pz 5 2.025369 1 O s + 54 2.034591 2 H px 77 -2.034591 3 H px + 49 -1.237172 2 H s 72 -1.237172 3 H s + + Vector 79 Occ=0.000000D+00 E= 5.952595D+00 + MO Center= 2.4D-10, 3.6D-11, 3.4D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.377094 2 H s 71 8.377094 3 H s + 12 7.943844 1 O px 49 -4.127515 2 H s + 72 4.127515 3 H s 9 3.414884 1 O px + 31 2.623524 1 O d 1 26 2.204670 1 O d 1 + 54 2.028194 2 H px 77 2.028194 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.128291D+00 + MO Center= -5.3D-10, -4.5D-11, 8.5D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.156667 1 O f -1 42 -0.718490 1 O f -1 + 33 -0.428947 1 O f -3 13 -0.365964 1 O py + 29 0.364124 1 O d -1 55 0.259451 2 H py + 78 0.259451 3 H py 40 0.210277 1 O f -3 + 65 -0.189157 2 H d -2 88 0.189157 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.292663D+00 + MO Center= -5.0D-10, -8.7D-11, -9.8D-03, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.322088 1 O s 36 0.936302 1 O f 0 + 14 -0.915609 1 O pz 48 -0.808179 2 H s + 71 -0.808179 3 H s 38 0.720680 1 O f 2 + 54 0.421718 2 H px 77 -0.421718 3 H px + 5 0.398603 1 O s 43 -0.387192 1 O f 0 + + Vector 82 Occ=0.000000D+00 E= 6.528244D+00 + MO Center= 1.8D-10, -8.6D-12, 1.2D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.980318 1 O f -3 24 0.957196 1 O d -1 + 19 -0.672966 1 O d -1 10 -0.663146 1 O py + 29 -0.438227 1 O d -1 35 -0.438354 1 O f -1 + 60 -0.392807 2 H d -2 83 0.392807 3 H d -2 + 13 0.370776 1 O py 52 0.350549 2 H py + + Vector 83 Occ=0.000000D+00 E= 6.593341D+00 + MO Center= 2.9D-09, -1.7D-10, 6.9D-02, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.539159 1 O py 19 1.026837 1 O d -1 + 55 -0.779887 2 H py 78 -0.779887 3 H py + 24 -0.767085 1 O d -1 33 -0.710767 1 O f -3 + 40 0.501894 1 O f -3 65 0.290964 2 H d -2 + 66 -0.292190 2 H d -1 88 -0.290964 3 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.671051D+00 + MO Center= 1.8D-09, 1.1D-10, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.310948 1 O d 0 20 -1.099579 1 O d 0 + 14 -1.076260 1 O pz 4 0.815416 1 O s + 56 0.530801 2 H pz 79 0.530801 3 H pz + 22 -0.479290 1 O d 2 11 -0.461349 1 O pz + 32 -0.450761 1 O d 2 5 0.422212 1 O s + + Vector 85 Occ=0.000000D+00 E= 6.684171D+00 + MO Center= -1.8D-09, -2.3D-09, 3.4D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.986823 2 H s 71 -1.986823 3 H s + 9 -1.646904 1 O px 26 -1.079588 1 O d 1 + 39 1.019105 1 O f 3 54 -0.859243 2 H px + 77 -0.859243 3 H px 12 -0.811986 1 O px + 37 -0.717852 1 O f 1 31 -0.706081 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.686810D+00 + MO Center= -3.8D-09, 2.2D-09, -8.0D-03, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.999139 1 O d -2 55 0.917957 2 H py + 78 -0.917957 3 H py 34 -0.807815 1 O f -2 + 23 -0.796410 1 O d -2 41 0.661943 1 O f -2 + 28 -0.492735 1 O d -2 65 -0.404661 2 H d -2 + 88 -0.404661 3 H d -2 58 0.306841 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.710579D+00 + MO Center= -1.0D-09, 5.4D-11, 1.3D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.386566 1 O d -2 34 -1.058316 1 O f -2 + 18 -0.777852 1 O d -2 60 0.404549 2 H d -2 + 83 0.404549 3 H d -2 52 -0.400300 2 H py + 75 0.400300 3 H py 61 -0.367975 2 H d -1 + 84 0.367975 3 H d -1 55 -0.321473 2 H py + + Vector 88 Occ=0.000000D+00 E= 6.877777D+00 + MO Center= -1.6D-09, -1.1D-12, -2.0D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.406263 1 O pz 4 -0.914689 1 O s + 2 0.897976 1 O s 38 0.901321 1 O f 2 + 48 0.820772 2 H s 71 0.820772 3 H s + 36 -0.716415 1 O f 0 1 0.671304 1 O s + 56 -0.633845 2 H pz 79 -0.633845 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.246509D+00 + MO Center= -1.5D-09, 1.7D-12, 5.3D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.919288 1 O s 27 1.904656 1 O d 2 + 25 -1.417010 1 O d 0 48 -1.314479 2 H s + 71 -1.314479 3 H s 22 -0.994200 1 O d 2 + 56 -0.932243 2 H pz 79 -0.932243 3 H pz + 47 -0.795311 2 H s 70 -0.795311 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.260121D+00 + MO Center= -5.6D-10, -1.7D-11, 1.8D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.145738 2 H s 71 3.145738 3 H s + 12 2.996061 1 O px 26 2.480657 1 O d 1 + 9 1.897529 1 O px 49 -1.327112 2 H s + 72 1.327112 3 H s 37 -1.069157 1 O f 1 + 47 -1.047419 2 H s 70 1.047419 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.082240D+00 + MO Center= -2.4D-10, -2.5D-11, -8.6D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.998633 2 H s 71 -4.998633 3 H s + 9 -3.911185 1 O px 12 -3.058086 1 O px + 54 -1.977722 2 H px 77 -1.977722 3 H px + 56 1.876106 2 H pz 79 -1.876106 3 H pz + 49 1.761699 2 H s 72 -1.761699 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.436399D+01 + MO Center= -1.0D-09, -8.2D-12, -6.6D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.418317 1 O s 1 4.620927 1 O s + 4 3.640704 1 O s 11 -2.878726 1 O pz + 3 -2.695718 1 O s 48 -2.691879 2 H s + 71 -2.691879 3 H s 54 1.993126 2 H px + 77 -1.993126 3 H px 56 -1.753932 2 H pz + center of mass -------------- @@ -1187,9 +2619,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.281000922831 0.000000000000 0.000000003368 - 0.000000000000 6.541958071919 0.000000000000 - 0.000000003368 0.000000000000 4.260957149088 + 2.281000922852 0.000000000000 0.000000003384 + 0.000000000000 6.541958071943 0.000000000000 + 0.000000003384 0.000000000000 4.260957149091 Multipole analysis of the density --------------------------------- @@ -1198,12 +2630,12 @@ TDDFT h2o BP86/aug-cc-pVTZ - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 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 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 -0.710460 -0.361028 -0.361028 0.011597 2 2 0 0 -3.355875 -3.791874 -3.791874 4.227874 - 2 1 1 0 0.000000 0.000000 0.000000 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 -5.852722 -2.926361 -2.926361 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 @@ -1212,6 +2644,10 @@ TDDFT h2o BP86/aug-cc-pVTZ Line search: step= 1.00 grad=-2.1D-04 hess= 1.6D-04 energy= -76.466083 mode=downhill new step= 0.68 predicted energy= -76.466099 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 @@ -1225,9 +2661,9 @@ TDDFT h2o BP86/aug-cc-pVTZ No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00000000 0.00000000 0.11981191 - 2 H 1.0000 0.76619471 0.00000000 -0.47713060 - 3 H 1.0000 -0.76619471 0.00000000 -0.47713060 + 1 O 8.0000 -0.00000000 0.00000000 0.11981190 + 2 H 1.0000 0.76619463 0.00000000 -0.47713060 + 3 H 1.0000 -0.76619463 0.00000000 -0.47713060 Atomic Mass ----------- @@ -1236,13 +2672,13 @@ TDDFT h2o BP86/aug-cc-pVTZ H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.0624764489 + Effective nuclear repulsion energy (a.u.) 9.0624770604 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000039 0.0000000000 0.0080012402 + -0.0000000039 0.0000000000 0.0080011558 NWChem DFT Module @@ -1279,9 +2715,9 @@ TDDFT h2o BP86/aug-cc-pVTZ This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1307,7 +2743,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 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. @@ -1319,48 +2755,48 @@ TDDFT h2o BP86/aug-cc-pVTZ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 10.7 - Time prior to 1st pass: 10.7 + Time after variat. SCF: 10.3 + Time prior to 1st pass: 10.3 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 411539032 + Max. records in memory = 9 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.08 13079500 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 125.21 125209808 + Stack Space remaining (MW): 208.70 208703948 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660947355 -8.55D+01 6.70D-05 5.39D-05 10.8 - d= 0,ls=0.0,diis 2 -76.4660966579 -1.92D-06 2.79D-05 2.54D-05 10.9 - d= 0,ls=0.0,diis 3 -76.4660970349 -3.77D-07 1.43D-05 2.14D-05 10.9 - d= 0,ls=0.0,diis 4 -76.4660988031 -1.77D-06 9.98D-07 7.87D-08 11.0 - d= 0,ls=0.0,diis 5 -76.4660987884 1.47D-08 1.10D-07 1.04D-09 11.0 - d= 0,ls=0.0,diis 6 -76.4660987885 -1.01D-10 3.68D-09 6.60D-13 11.1 + d= 0,ls=0.0,diis 1 -76.4660947354 -8.55D+01 6.70D-05 5.39D-05 10.7 + d= 0,ls=0.0,diis 2 -76.4660966579 -1.92D-06 2.79D-05 2.54D-05 11.2 + d= 0,ls=0.0,diis 3 -76.4660970349 -3.77D-07 1.43D-05 2.14D-05 11.9 + d= 0,ls=0.0,diis 4 -76.4660988032 -1.77D-06 9.98D-07 7.87D-08 12.6 + d= 0,ls=0.0,diis 5 -76.4660987885 1.47D-08 1.10D-07 1.04D-09 13.1 + d= 0,ls=0.0,diis 6 -76.4660987886 -1.01D-10 3.68D-09 6.60D-13 13.6 - Total DFT energy = -76.466098788514 - One electron energy = -122.761897398600 - Coulomb energy = 46.545401786395 - Exchange-Corr. energy = -9.312079625168 - Nuclear repulsion energy = 9.062476448859 + Total DFT energy = -76.466098788554 + One electron energy = -122.761898475717 + Coulomb energy = 46.545402312994 + Exchange-Corr. energy = -9.312079686265 + Nuclear repulsion energy = 9.062477060434 - Numeric. integr. density = 10.000002306187 + Numeric. integr. density = 10.000002306183 - Total iterative time = 0.5s + Total iterative time = 3.3s @@ -1368,197 +2804,211 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878177D+01 - MO Center= -2.9D-10, 8.9D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -2.9D-10, 3.8D-17, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974031 1 O s + 1 0.974031 1 O s 3 0.050586 1 O s Vector 2 Occ=2.000000D+00 E=-9.312436D-01 - MO Center= -5.6D-10, -1.8D-17, -8.4D-02, r^2= 5.0D-01 + MO Center= -5.6D-10, -3.8D-15, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482527 1 O s 4 0.280698 1 O s + 3 0.143208 1 O s 47 0.094579 2 H s + 70 0.094579 3 H s 11 -0.081985 1 O pz + 48 0.079090 2 H s 71 0.079090 3 H s + 8 -0.069687 1 O pz 5 0.033899 1 O s Vector 3 Occ=2.000000D+00 E=-4.837315D-01 - MO Center= 2.3D-10, 2.4D-16, -9.6D-02, r^2= 7.8D-01 + MO Center= 2.3D-10, -2.0D-15, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325136 1 O px 6 0.301017 1 O px 48 0.226241 2 H s 71 -0.226241 3 H s + 47 0.147369 2 H s 70 -0.147369 3 H s + 12 0.143850 1 O px 49 0.052507 2 H s + 72 -0.052507 3 H s 56 0.025023 2 H pz - Vector 4 Occ=2.000000D+00 E=-3.468925D-01 - MO Center= -2.1D-10, 7.8D-16, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.468926D-01 + MO Center= -2.2D-10, -5.6D-15, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359422 1 O pz 4 0.345274 1 O s 8 0.320061 1 O pz 14 0.206029 1 O pz 2 0.200251 1 O s 48 -0.175442 2 H s - 71 -0.175442 3 H s + 71 -0.175442 3 H s 5 0.102011 1 O s + 47 -0.086705 2 H s 70 -0.086705 3 H s Vector 5 Occ=2.000000D+00 E=-2.695710D-01 - MO Center= -3.0D-10, -7.4D-16, 7.3D-02, r^2= 7.2D-01 + MO Center= -3.0D-10, -8.6D-15, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428227 1 O py 7 0.365057 1 O py - 13 0.324375 1 O py + 13 0.324375 1 O py 16 0.054604 1 O py + 55 0.031268 2 H py 78 0.031268 3 H py - Vector 6 Occ=0.000000D+00 E=-3.237131D-02 - MO Center= 2.9D-09, -7.4D-15, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.237130D-02 + MO Center= 3.0D-09, -5.7D-14, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.479938 1 O s 50 -0.462720 2 H s 73 -0.462720 3 H s 4 0.365679 1 O s 49 -0.353263 2 H s 72 -0.353263 3 H s 14 -0.191584 1 O pz 2 0.150968 1 O s + 48 -0.144490 2 H s 71 -0.144490 3 H s - Vector 7 Occ=0.000000D+00 E= 1.513718D-02 - MO Center= -8.0D-09, -3.7D-15, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.513719D-02 + MO Center= -7.6D-09, 1.6D-14, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.630530 2 H s 73 -2.630530 3 H s + 50 2.630531 2 H s 73 -2.630531 3 H s 49 0.801558 2 H s 72 -0.801558 3 H s 15 -0.643514 1 O px 12 -0.340624 1 O px 48 0.158241 2 H s 71 -0.158241 3 H s + 9 -0.127955 1 O px 59 0.101997 2 H pz Vector 8 Occ=0.000000D+00 E= 6.598967D-02 - MO Center= 2.9D-08, 1.3D-14, -6.6D-02, r^2= 1.4D+01 + MO Center= 2.9D-08, -1.1D-13, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.389022 1 O s 49 -2.123919 2 H s 72 -2.123919 3 H s 4 1.366631 1 O s - 17 -1.132851 1 O pz 50 -1.022110 2 H s + 17 -1.132852 1 O pz 50 -1.022110 2 H s 73 -1.022110 3 H s 57 0.685660 2 H px 80 -0.685660 3 H px 59 -0.542355 2 H pz Vector 9 Occ=0.000000D+00 E= 9.419808D-02 - MO Center= 1.0D-10, -3.1D-14, 3.5D-01, r^2= 7.1D+00 + MO Center= 1.0D-10, 4.5D-14, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494050 1 O py 58 -0.309390 2 H py - 81 -0.309390 3 H py + 81 -0.309390 3 H py 10 -0.144133 1 O py + 29 -0.135467 1 O d -1 7 -0.133819 1 O py + 13 -0.060986 1 O py 65 0.045041 2 H d -2 + 88 -0.045041 3 H d -2 66 -0.030783 2 H d -1 Vector 10 Occ=0.000000D+00 E= 9.887753D-02 - MO Center= -3.0D-08, 2.9D-14, 1.6D-01, r^2= 8.2D+00 + MO Center= -3.1D-08, -1.5D-13, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.460070 1 O pz 49 0.567132 2 H s - 72 0.567132 3 H s 50 -0.361964 2 H s + 17 1.460070 1 O pz 49 0.567131 2 H s + 72 0.567131 3 H s 50 -0.361964 2 H s 73 -0.361964 3 H s 59 -0.310776 2 H pz 82 -0.310776 3 H pz 57 0.283672 2 H px - 80 -0.283672 3 H px 5 0.279488 1 O s + 80 -0.283672 3 H px 5 0.279489 1 O s - Vector 11 Occ=0.000000D+00 E= 1.008517D-01 - MO Center= 5.3D-09, 5.2D-16, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.008518D-01 + MO Center= 5.4D-09, 1.7D-14, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.903892 2 H s 73 -2.903892 3 H s - 49 2.123153 2 H s 72 -2.123153 3 H s - 15 -1.562342 1 O px 57 -0.924290 2 H px + 50 2.903893 2 H s 73 -2.903893 3 H s + 49 2.123154 2 H s 72 -2.123154 3 H s + 15 -1.562343 1 O px 57 -0.924290 2 H px 80 -0.924290 3 H px 59 0.910770 2 H pz 82 -0.910770 3 H pz 12 -0.546506 1 O px Vector 12 Occ=0.000000D+00 E= 1.477820D-01 - MO Center= 1.2D-08, 6.5D-15, 6.4D-01, r^2= 8.7D+00 + MO Center= 1.3D-08, -1.4D-14, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.206850 1 O px 49 -2.833647 2 H s 72 2.833647 3 H s 50 -2.151834 2 H s 73 2.151834 3 H s 12 1.389336 1 O px 48 -0.940113 2 H s 71 0.940113 3 H s - 31 0.579342 1 O d 1 + 31 0.579342 1 O d 1 54 0.141909 2 H px Vector 13 Occ=0.000000D+00 E= 1.680154D-01 - MO Center= 1.4D-08, -5.9D-15, -1.8D-01, r^2= 6.2D+00 + MO Center= 1.4D-08, 9.3D-14, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437251 1 O s 49 -1.646560 2 H s - 72 -1.646561 3 H s 59 -0.987649 2 H pz + 5 3.437250 1 O s 49 -1.646560 2 H s + 72 -1.646560 3 H s 59 -0.987649 2 H pz 82 -0.987649 3 H pz 57 -0.612086 2 H px 80 0.612086 3 H px 17 0.458450 1 O pz 4 0.442183 1 O s 30 -0.424103 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.910792D-01 - MO Center= 1.9D-09, -1.1D-14, -5.0D-01, r^2= 5.9D+00 + MO Center= 1.9D-09, -3.7D-14, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.582323 2 H py 81 -1.582323 3 H py 28 -0.471786 1 O d -2 55 0.230512 2 H py 78 -0.230512 3 H py 65 -0.185180 2 H d -2 88 -0.185180 3 H d -2 66 0.167062 2 H d -1 - 89 -0.167062 3 H d -1 + 89 -0.167062 3 H d -1 41 0.072124 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138497D-01 - MO Center= -2.3D-09, 5.5D-14, -2.7D-01, r^2= 6.4D+00 + MO Center= -2.3D-09, 3.1D-13, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984100 1 O py 58 -1.722151 2 H py - 81 -1.722151 3 H py 13 1.488732 1 O py + 81 -1.722151 3 H py 13 1.488733 1 O py 29 -0.395478 1 O d -1 55 -0.271877 2 H py 78 -0.271877 3 H py 65 0.246982 2 H d -2 - 88 -0.246982 3 H d -2 + 88 -0.246982 3 H d -2 66 -0.132562 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.157152D-01 - MO Center= -1.7D-08, -5.2D-14, 2.3D-01, r^2= 6.8D+00 + MO Center= -1.8D-08, -1.5D-13, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.579816 1 O s 49 -3.853388 2 H s 72 -3.853387 3 H s 17 -2.513338 1 O pz 14 -2.002142 1 O pz 4 1.473602 1 O s - 48 -1.078256 2 H s 71 -1.078256 3 H s - 59 0.634004 2 H pz 82 0.634004 3 H pz + 48 -1.078257 2 H s 71 -1.078257 3 H s + 59 0.634004 2 H pz 82 0.634005 3 H pz Vector 17 Occ=0.000000D+00 E= 3.080028D-01 - MO Center= -2.2D-07, 5.1D-15, -3.1D-01, r^2= 8.0D+00 + MO Center= -2.2D-07, 2.9D-14, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.032125 2 H px 80 4.032127 3 H px - 15 -3.420015 1 O px 49 -3.163629 2 H s - 72 3.163634 3 H s 59 1.762388 2 H pz + 57 4.032126 2 H px 80 4.032128 3 H px + 15 -3.420015 1 O px 49 -3.163631 2 H s + 72 3.163636 3 H s 59 1.762388 2 H pz 82 -1.762386 3 H pz 12 -1.197607 1 O px 50 0.834956 2 H s 73 -0.834956 3 H s - Vector 18 Occ=0.000000D+00 E= 3.127859D-01 - MO Center= 3.1D-07, 8.7D-16, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.127860D-01 + MO Center= 3.1D-07, -1.2D-14, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.719573 1 O s 49 -4.883404 2 H s - 72 -4.883401 3 H s 4 4.137976 1 O s + 5 8.719574 1 O s 49 -4.883405 2 H s + 72 -4.883402 3 H s 4 4.137977 1 O s 57 2.086399 2 H px 80 -2.086395 3 H px - 59 -1.791239 2 H pz 82 -1.791240 3 H pz + 59 -1.791239 2 H pz 82 -1.791241 3 H pz 50 -0.752206 2 H s 73 -0.752207 3 H s - Vector 19 Occ=0.000000D+00 E= 3.248154D-01 - MO Center= -9.7D-08, 2.0D-16, -9.1D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.248155D-01 + MO Center= -1.0D-07, -3.6D-15, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.812150 2 H s 72 -7.812150 3 H s + 49 7.812152 2 H s 72 -7.812152 3 H s 57 -3.001442 2 H px 80 -3.001442 3 H px - 59 2.158936 2 H pz 82 -2.158937 3 H pz + 59 2.158937 2 H pz 82 -2.158937 3 H pz 50 2.016100 2 H s 73 -2.016100 3 H s - 15 -1.959468 1 O px 12 -1.657962 1 O px + 15 -1.959468 1 O px 12 -1.657963 1 O px Vector 20 Occ=0.000000D+00 E= 4.552601D-01 - MO Center= 3.1D-08, 5.7D-15, 2.2D-01, r^2= 6.2D+00 + MO Center= 3.1D-08, -2.0D-14, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.671971 2 H s 72 -9.671971 3 H s + 49 9.671972 2 H s 72 -9.671972 3 H s 12 -3.627642 1 O px 15 -3.031274 1 O px 57 -2.462086 2 H px 80 -2.462086 3 H px 31 -1.960554 1 O d 1 48 1.920849 2 H s 71 -1.920849 3 H s 50 1.500396 2 H s Vector 21 Occ=0.000000D+00 E= 4.950389D-01 - MO Center= -1.6D-08, -2.6D-15, -6.4D-01, r^2= 4.1D+00 + MO Center= -1.6D-08, -3.0D-14, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945443 1 O s 49 -4.428278 2 H s - 72 -4.428278 3 H s 4 1.572622 1 O s + 5 6.945442 1 O s 49 -4.428278 2 H s + 72 -4.428277 3 H s 4 1.572622 1 O s 32 1.195002 1 O d 2 59 -1.121261 2 H pz - 82 -1.121261 3 H pz 17 -0.930047 1 O pz + 82 -1.121260 3 H pz 17 -0.930046 1 O pz 30 -0.898956 1 O d 0 14 0.868374 1 O pz Vector 22 Occ=0.000000D+00 E= 5.450654D-01 - MO Center= -1.1D-08, 6.1D-16, 2.9D-01, r^2= 4.2D+00 + MO Center= -1.1D-08, -2.5D-14, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.135590 1 O s 49 -1.988778 2 H s @@ -1567,16 +3017,716 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 1.011741 2 H pz 82 1.011741 3 H pz 4 0.988117 1 O s 57 0.611012 2 H px + Vector 23 Occ=0.000000D+00 E= 5.663610D-01 + MO Center= 1.3D-09, -9.4D-14, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.540557 1 O py 13 1.350408 1 O py + 29 -1.349071 1 O d -1 58 -1.344500 2 H py + 81 -1.344500 3 H py 66 -0.381770 2 H d -1 + 89 -0.381770 3 H d -1 55 -0.315360 2 H py + 78 -0.315360 3 H py 65 0.193187 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681941D-01 + MO Center= -3.5D-10, -2.2D-15, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936711 1 O d -2 58 -1.708969 2 H py + 81 1.708969 3 H py 65 0.575660 2 H d -2 + 88 0.575660 3 H d -2 55 -0.491213 2 H py + 78 0.491213 3 H py 66 -0.415348 2 H d -1 + 89 0.415348 3 H d -1 41 -0.216461 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.584188D-01 + MO Center= -1.6D-09, -9.7D-15, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.458460 1 O s 48 2.227478 2 H s + 71 2.227478 3 H s 49 -2.048058 2 H s + 72 -2.048058 3 H s 4 -1.318576 1 O s + 32 -1.244800 1 O d 2 17 -0.672863 1 O pz + 30 0.657027 1 O d 0 57 0.640886 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.874650D-01 + MO Center= -5.1D-10, -7.4D-14, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.963732 1 O py 58 -1.530531 2 H py + 81 -1.530531 3 H py 29 -1.298517 1 O d -1 + 65 0.961278 2 H d -2 88 -0.961278 3 H d -2 + 16 0.833086 1 O py 55 -0.585022 2 H py + 78 -0.585022 3 H py 10 -0.441038 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.024699D-01 + MO Center= -4.3D-08, -4.8D-14, 6.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.816772 1 O s 4 8.764633 1 O s + 14 -6.366310 1 O pz 49 -5.748844 2 H s + 72 -5.748844 3 H s 48 -4.427331 2 H s + 71 -4.427331 3 H s 54 1.468681 2 H px + 77 -1.468681 3 H px 17 -1.300072 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.375530D-01 + MO Center= -4.2D-11, 2.2D-13, -4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257705 1 O py 29 0.757570 1 O d -1 + 66 -0.648614 2 H d -1 89 -0.648614 3 H d -1 + 10 -0.379248 1 O py 65 -0.359886 2 H d -2 + 88 0.359886 3 H d -2 58 -0.298395 2 H py + 81 -0.298395 3 H py 7 -0.151486 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.380981D-01 + MO Center= 1.7D-08, -7.2D-15, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.138230 2 H s 71 -2.138230 3 H s + 49 -2.077694 2 H s 72 2.077694 3 H s + 31 -1.710165 1 O d 1 12 -0.955072 1 O px + 59 -0.733253 2 H pz 82 0.733253 3 H pz + 57 0.447430 2 H px 80 0.447430 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.688575D-01 + MO Center= 1.0D-09, 1.8D-14, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911576 2 H d -1 89 -0.911576 3 H d -1 + 58 0.637418 2 H py 81 -0.637418 3 H py + 65 -0.462651 2 H d -2 88 -0.462651 3 H d -2 + 28 -0.195850 1 O d -2 23 -0.112063 1 O d -2 + 41 0.038619 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.899338D-01 + MO Center= 4.6D-08, -1.5D-14, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.791586 1 O px 15 3.196401 1 O px + 49 -3.077245 2 H s 72 3.077246 3 H s + 59 -2.809563 2 H pz 82 2.809563 3 H pz + 48 -2.128494 2 H s 71 2.128494 3 H s + 57 -1.491153 2 H px 80 -1.491153 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.938686D-01 + MO Center= -5.1D-09, 5.9D-14, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.243403 1 O s 49 -2.631258 2 H s + 72 -2.631258 3 H s 48 2.216832 2 H s + 71 2.216832 3 H s 32 -1.672571 1 O d 2 + 30 -1.100720 1 O d 0 57 1.041237 2 H px + 80 -1.041237 3 H px 14 0.901851 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.580068D-01 + MO Center= -1.8D-07, 2.5D-14, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.700581 1 O s 5 4.873736 1 O s + 49 -4.271447 2 H s 72 -4.271448 3 H s + 59 -1.926496 2 H pz 82 -1.926497 3 H pz + 57 1.863769 2 H px 80 -1.863769 3 H px + 14 1.245571 1 O pz 68 -1.107716 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.648201D-01 + MO Center= 1.7D-07, 5.2D-15, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.874827 2 H s 72 -7.874827 3 H s + 57 -3.862632 2 H px 80 -3.862631 3 H px + 31 2.136892 1 O d 1 48 -1.791954 2 H s + 71 1.791954 3 H s 12 1.325709 1 O px + 69 1.283424 2 H d 2 92 -1.283424 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.855323D-01 + MO Center= -1.4D-09, -1.3D-14, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.799132 2 H d -1 89 0.799132 3 H d -1 + 29 -0.688701 1 O d -1 13 -0.555525 1 O py + 65 -0.498984 2 H d -2 88 0.498984 3 H d -2 + 58 0.463755 2 H py 81 0.463755 3 H py + 10 -0.420320 1 O py 16 -0.397521 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.727944D-01 + MO Center= 2.3D-09, -1.5D-16, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.661630 1 O d 1 48 -1.453981 2 H s + 71 1.453981 3 H s 49 1.405883 2 H s + 72 -1.405883 3 H s 68 -1.035443 2 H d 1 + 91 -1.035443 3 H d 1 67 0.969430 2 H d 0 + 90 -0.969430 3 H d 0 12 -0.479825 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.019449D+00 + MO Center= 2.9D-08, 4.0D-15, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.460935 1 O s 48 -1.165645 2 H s + 71 -1.165646 3 H s 69 1.020582 2 H d 2 + 92 1.020582 3 H d 2 5 0.826355 1 O s + 67 -0.828920 2 H d 0 90 -0.828920 3 H d 0 + 57 -0.634014 2 H px 80 0.634014 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.031997D+00 + MO Center= -1.9D-11, 1.0D-15, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.332905 2 H d -2 88 -1.332905 3 H d -2 + 28 1.243634 1 O d -2 66 -0.675638 2 H d -1 + 89 0.675638 3 H d -1 58 0.423433 2 H py + 81 -0.423433 3 H py 55 -0.094721 2 H py + 78 0.094721 3 H py 23 -0.066947 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083821D+00 + MO Center= -3.0D-08, -1.7D-15, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.684627 1 O px 49 -10.662415 2 H s + 72 10.662415 3 H s 48 -8.575202 2 H s + 71 8.575202 3 H s 31 4.915340 1 O d 1 + 57 2.608732 2 H px 80 2.608732 3 H px + 15 2.241824 1 O px 54 1.670580 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288346D+00 + MO Center= 8.5D-09, 5.3D-15, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.742287 1 O d -2 55 -2.170867 2 H py + 78 2.170867 3 H py 58 -1.306275 2 H py + 81 1.306275 3 H py 66 -1.037460 2 H d -1 + 89 1.037460 3 H d -1 65 0.859360 2 H d -2 + 88 0.859360 3 H d -2 41 -0.319217 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319695D+00 + MO Center= -9.9D-09, -8.0D-15, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.085466 1 O pz 30 -2.706975 1 O d 0 + 4 2.377458 1 O s 56 -2.124768 2 H pz + 79 -2.124768 3 H pz 32 2.033672 1 O d 2 + 5 1.878849 1 O s 49 -1.479224 2 H s + 72 -1.479224 3 H s 59 -1.225442 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.343472D+00 + MO Center= -8.2D-09, 1.3D-14, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.165310 1 O py 55 -2.207622 2 H py + 78 -2.207622 3 H py 29 -2.090076 1 O d -1 + 58 -1.388493 2 H py 81 -1.388493 3 H py + 65 1.122933 2 H d -2 88 -1.122933 3 H d -2 + 16 0.859328 1 O py 66 -0.802785 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.530465D+00 + MO Center= 3.1D-08, -3.1D-15, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.301580 1 O s 5 9.546579 1 O s + 49 -6.902003 2 H s 72 -6.902001 3 H s + 14 -6.214974 1 O pz 48 -5.803559 2 H s + 71 -5.803557 3 H s 54 2.814177 2 H px + 77 -2.814177 3 H px 17 -1.522826 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.576322D+00 + MO Center= -1.5D-08, -4.4D-16, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.489710 1 O px 48 -3.965919 2 H s + 71 3.965921 3 H s 49 -2.843563 2 H s + 72 2.843566 3 H s 56 -2.544015 2 H pz + 79 2.544016 3 H pz 15 2.087428 1 O px + 59 -2.077540 2 H pz 82 2.077540 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.679337D+00 + MO Center= -9.1D-09, 9.6D-16, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.219812 2 H s 72 -4.219812 3 H s + 12 4.075662 1 O px 48 -2.544829 2 H s + 71 2.544828 3 H s 31 2.031432 1 O d 1 + 57 -1.951471 2 H px 80 -1.951471 3 H px + 54 -1.694238 2 H px 77 -1.694238 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.797164D+00 + MO Center= -6.0D-09, 3.9D-16, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.349300 2 H s 72 -1.349300 3 H s + 5 1.313679 1 O s 14 1.120796 1 O pz + 2 0.913636 1 O s 48 0.807186 2 H s + 71 0.807186 3 H s 4 0.797523 1 O s + 68 -0.709384 2 H d 1 91 0.709384 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.928084D+00 + MO Center= -9.2D-10, -7.0D-15, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990377 1 O d -1 40 0.727216 1 O f -3 + 29 -0.626272 1 O d -1 16 0.361317 1 O py + 65 -0.281445 2 H d -2 88 0.281445 3 H d -2 + 13 -0.205153 1 O py 58 -0.204438 2 H py + 81 -0.204438 3 H py 66 0.082674 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982206D+00 + MO Center= 4.4D-10, -3.5D-16, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.893080 1 O f -2 23 0.874847 1 O d -2 + 28 -0.850724 1 O d -2 65 0.258807 2 H d -2 + 88 0.258807 3 H d -2 66 -0.214210 2 H d -1 + 89 0.214210 3 H d -1 58 0.151526 2 H py + 81 -0.151526 3 H py 55 0.132526 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007485D+00 + MO Center= -7.0D-10, 1.9D-15, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.898340 1 O s 48 -6.296645 2 H s + 71 -6.296645 3 H s 14 -4.450453 1 O pz + 5 1.738755 1 O s 54 1.249109 2 H px + 77 -1.249109 3 H px 32 1.159987 1 O d 2 + 56 -1.145106 2 H pz 79 -1.145106 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060984D+00 + MO Center= -7.3D-09, -2.0D-15, 2.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.602322 1 O s 5 4.757885 1 O s + 49 -3.898756 2 H s 72 -3.898756 3 H s + 14 -3.295247 1 O pz 48 -2.988581 2 H s + 71 -2.988581 3 H s 54 2.288257 2 H px + 77 -2.288257 3 H px 57 1.273778 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.105680D+00 + MO Center= -2.7D-10, 1.0D-14, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.292028 1 O f -1 29 -1.097769 1 O d -1 + 13 0.831271 1 O py 55 -0.508947 2 H py + 78 -0.508947 3 H py 65 0.382259 2 H d -2 + 88 -0.382259 3 H d -2 66 0.378217 2 H d -1 + 89 0.378217 3 H d -1 40 -0.202197 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116038D+00 + MO Center= -1.6D-08, 2.1D-15, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.088425 2 H s 72 -4.088425 3 H s + 31 1.979951 1 O d 1 54 -1.770769 2 H px + 77 -1.770769 3 H px 57 -1.675126 2 H px + 80 -1.675126 3 H px 9 -1.221460 1 O px + 56 1.179555 2 H pz 79 -1.179555 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.158635D+00 + MO Center= 2.2D-08, 5.9D-15, 8.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.066567 1 O s 48 -8.221262 2 H s + 71 -8.221262 3 H s 14 -5.771287 1 O pz + 32 2.092220 1 O d 2 5 1.852892 1 O s + 54 1.646283 2 H px 77 -1.646284 3 H px + 56 -1.190738 2 H pz 79 -1.190738 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.367664D+00 + MO Center= -9.5D-09, 1.5D-16, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.603331 1 O px 48 -11.533095 2 H s + 71 11.533095 3 H s 49 -8.248115 2 H s + 72 8.248115 3 H s 31 4.061408 1 O d 1 + 56 -2.458159 2 H pz 79 2.458160 3 H pz + 54 2.215391 2 H px 77 2.215390 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.374413D+00 + MO Center= -2.4D-10, 5.3D-15, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.757353 1 O py 55 -2.412490 2 H py + 78 -2.412490 3 H py 40 1.487591 1 O f -3 + 29 -1.323518 1 O d -1 24 -1.067379 1 O d -1 + 58 -0.930469 2 H py 81 -0.930469 3 H py + 65 0.757410 2 H d -2 88 -0.757410 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.413280D+00 + MO Center= 2.2D-08, 5.0D-15, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.769776 1 O s 14 2.783744 1 O pz + 56 -2.368224 2 H pz 79 -2.368223 3 H pz + 30 -1.694275 1 O d 0 48 -1.192797 2 H s + 71 -1.192795 3 H s 25 -1.154293 1 O d 0 + 27 1.035578 1 O d 2 59 -0.964096 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.505098D+00 + MO Center= -8.8D-09, -5.7D-17, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.423109 2 H s 71 -4.423109 3 H s + 54 -2.689168 2 H px 77 -2.689168 3 H px + 31 -2.164483 1 O d 1 44 1.895559 1 O f 1 + 49 1.303002 2 H s 72 -1.303002 3 H s + 67 -1.118848 2 H d 0 90 1.118848 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549472D+00 + MO Center= 3.7D-11, 4.2D-15, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.668512 2 H py 78 -2.668512 3 H py + 28 -1.969099 1 O d -2 41 1.698721 1 O f -2 + 23 -1.344034 1 O d -2 65 -0.921378 2 H d -2 + 88 -0.921378 3 H d -2 58 0.900020 2 H py + 81 -0.900020 3 H py 66 0.721604 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.228902D+00 + MO Center= 2.9D-09, -4.8D-16, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.921760 2 H s 71 -1.921760 3 H s + 12 -1.574601 1 O px 49 -1.076331 2 H s + 72 1.076331 3 H s 47 -0.952660 2 H s + 70 0.952660 3 H s 56 0.781880 2 H pz + 79 -0.781880 3 H pz 44 -0.706896 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.319870D+00 + MO Center= -5.2D-09, -4.1D-16, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.893634 1 O s 49 -1.163512 2 H s + 72 -1.163512 3 H s 47 -1.006059 2 H s + 70 -1.006059 3 H s 45 -0.855475 1 O f 2 + 32 0.736708 1 O d 2 30 -0.718415 1 O d 0 + 43 0.581488 1 O f 0 56 -0.543964 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.541344D+00 + MO Center= -7.6D-10, 2.9D-15, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006853 1 O py 7 0.999602 1 O py + 61 -0.339084 2 H d -1 84 -0.339084 3 H d -1 + 60 0.321066 2 H d -2 83 -0.321066 3 H d -2 + 65 -0.282592 2 H d -2 88 0.282592 3 H d -2 + 16 -0.246745 1 O py 66 0.241192 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.641246D+00 + MO Center= 1.3D-09, 5.1D-17, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.626440 2 H d -1 84 -0.626440 3 H d -1 + 60 0.448331 2 H d -2 83 0.448331 3 H d -2 + 65 -0.415749 2 H d -2 88 -0.415749 3 H d -2 + 52 -0.298334 2 H py 75 0.298334 3 H py + 66 -0.270487 2 H d -1 89 0.270487 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.791863D+00 + MO Center= 5.9D-09, -1.7D-15, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.269388 1 O s 14 -1.831209 1 O pz + 48 -1.159010 2 H s 71 -1.159010 3 H s + 54 1.101834 2 H px 77 -1.101834 3 H px + 5 1.005719 1 O s 30 0.862894 1 O d 0 + 49 -0.750896 2 H s 72 -0.750897 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.865049D+00 + MO Center= -5.8D-09, -2.4D-15, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.732290 1 O px 48 -1.901516 2 H s + 71 1.901516 3 H s 31 1.439452 1 O d 1 + 54 -1.144539 2 H px 77 -1.144539 3 H px + 57 -0.943634 2 H px 80 -0.943634 3 H px + 49 0.897877 2 H s 72 -0.897877 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.910277D+00 + MO Center= 1.9D-09, 1.5D-15, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.666739 1 O py 55 -1.094231 2 H py + 78 -1.094231 3 H py 29 -0.693649 1 O d -1 + 52 0.624515 2 H py 75 0.624515 3 H py + 60 0.554271 2 H d -2 83 -0.554271 3 H d -2 + 42 0.537604 1 O f -1 61 0.458275 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990273D+00 + MO Center= -1.3D-09, 2.8D-15, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.647433 2 H py 78 -1.647433 3 H py + 28 -1.222747 1 O d -2 52 -0.881660 2 H py + 75 0.881660 3 H py 66 0.497793 2 H d -1 + 89 -0.497793 3 H d -1 60 -0.475060 2 H d -2 + 83 -0.475060 3 H d -2 23 -0.296412 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001626D+00 + MO Center= -1.3D-09, -3.3D-14, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.126167 1 O py 55 -1.521214 2 H py + 78 -1.521214 3 H py 29 -0.845171 1 O d -1 + 52 0.743379 2 H py 75 0.743379 3 H py + 61 -0.599560 2 H d -1 84 -0.599560 3 H d -1 + 10 0.475405 1 O py 65 0.451356 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009746D+00 + MO Center= -1.1D-08, 3.5D-14, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.869393 1 O s 56 -2.341601 2 H pz + 79 -2.341601 3 H pz 14 1.587590 1 O pz + 30 -1.499868 1 O d 0 48 -1.310806 2 H s + 71 -1.310807 3 H s 5 1.260505 1 O s + 49 -1.159532 2 H s 72 -1.159532 3 H s + + Vector 69 Occ=0.000000D+00 E= 4.063601D+00 + MO Center= 2.0D-08, 2.9D-16, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.021305 1 O px 48 -3.340788 2 H s + 71 3.340788 3 H s 49 -2.586289 2 H s + 72 2.586289 3 H s 56 -2.013098 2 H pz + 79 2.013098 3 H pz 9 1.355697 1 O px + 59 -0.954395 2 H pz 82 0.954395 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.202566D+00 + MO Center= -4.6D-09, 7.8D-17, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.491077 1 O s 5 4.567265 1 O s + 48 -3.979306 2 H s 71 -3.979306 3 H s + 49 -3.740892 2 H s 72 -3.740892 3 H s + 14 -3.053167 1 O pz 54 2.547636 2 H px + 77 -2.547636 3 H px 11 -1.975117 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.339295D+00 + MO Center= 3.6D-09, 1.4D-16, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.808238 1 O px 48 -3.011600 2 H s + 71 3.011600 3 H s 31 1.612074 1 O d 1 + 56 -0.833449 2 H pz 79 0.833449 3 H pz + 54 -0.825734 2 H px 77 -0.825734 3 H px + 51 0.747843 2 H px 74 0.747843 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.694784D+00 + MO Center= 3.5D-09, 1.0D-14, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.735168 1 O d -2 55 -1.645281 2 H py + 78 1.645281 3 H py 41 -1.325533 1 O f -2 + 28 0.855379 1 O d -2 60 0.853317 2 H d -2 + 83 0.853317 3 H d -2 61 -0.768228 2 H d -1 + 84 0.768228 3 H d -1 52 -0.396965 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.731722D+00 + MO Center= -3.6D-09, -7.8D-15, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.363833 2 H s 71 -5.363833 3 H s + 54 -3.770421 2 H px 77 -3.770421 3 H px + 49 3.576037 2 H s 72 -3.576037 3 H s + 9 -2.658609 1 O px 12 -2.250954 1 O px + 26 -1.525090 1 O d 1 57 -1.190013 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.787806D+00 + MO Center= 3.4D-08, -3.2D-16, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.164960 1 O px 49 -3.065532 2 H s + 72 3.065531 3 H s 56 -2.824255 2 H pz + 79 2.824254 3 H pz 48 -2.665607 2 H s + 71 2.665606 3 H s 9 2.273213 1 O px + 44 1.740190 1 O f 1 62 -0.921671 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.799682D+00 + MO Center= -3.7D-08, 4.4D-16, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.420887 1 O s 48 -3.433596 2 H s + 71 -3.433598 3 H s 5 2.059663 1 O s + 54 1.935251 2 H px 77 -1.935251 3 H px + 49 -1.727477 2 H s 72 -1.727479 3 H s + 14 -1.666750 1 O pz 11 -1.450955 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.997033D+00 + MO Center= -3.5D-09, 1.1D-15, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.799843 1 O py 13 1.785616 1 O py + 55 -1.570843 2 H py 78 -1.570843 3 H py + 24 -1.167965 1 O d -1 40 0.891751 1 O f -3 + 60 0.870534 2 H d -2 83 -0.870534 3 H d -2 + 7 -0.732735 1 O py 29 -0.690724 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.170349D+00 + MO Center= -1.7D-09, -1.7D-16, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.748045 1 O s 48 -6.306718 2 H s + 71 -6.306718 3 H s 14 -3.548926 1 O pz + 27 1.980190 1 O d 2 5 1.956660 1 O s + 56 -1.829874 2 H pz 79 -1.829874 3 H pz + 11 -1.546219 1 O pz 32 1.455884 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.608333D+00 + MO Center= 2.0D-09, 6.5D-16, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.959000 1 O s 48 -5.895044 2 H s + 71 -5.895043 3 H s 14 -4.649404 1 O pz + 11 -3.004337 1 O pz 54 2.001000 2 H px + 77 -2.001000 3 H px 5 1.974885 1 O s + 25 1.234417 1 O d 0 49 -1.198359 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.950830D+00 + MO Center= 1.3D-10, 2.1D-17, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.378162 2 H s 71 8.378162 3 H s + 12 7.929446 1 O px 49 -4.140005 2 H s + 72 4.140005 3 H s 9 3.413931 1 O px + 31 2.621167 1 O d 1 26 2.204976 1 O d 1 + 54 2.007393 2 H px 77 2.007393 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129175D+00 + MO Center= -3.7D-10, 4.2D-16, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154516 1 O f -1 42 -0.717105 1 O f -1 + 33 -0.435050 1 O f -3 13 -0.363766 1 O py + 29 0.363627 1 O d -1 55 0.258663 2 H py + 78 0.258663 3 H py 40 0.213064 1 O f -3 + 65 -0.189212 2 H d -2 88 0.189212 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.299912D+00 + MO Center= -3.2D-10, 3.0D-16, -1.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.295169 1 O s 36 0.932447 1 O f 0 + 14 -0.882468 1 O pz 48 -0.785867 2 H s + 71 -0.785867 3 H s 38 0.720176 1 O f 2 + 54 0.411515 2 H px 77 -0.411515 3 H px + 5 0.402288 1 O s 11 0.378440 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529824D+00 + MO Center= 1.4D-10, 3.6D-16, 1.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993129 1 O d -1 33 -0.953005 1 O f -3 + 19 -0.708697 1 O d -1 10 -0.673218 1 O py + 35 -0.439513 1 O f -1 29 -0.426645 1 O d -1 + 60 -0.392755 2 H d -2 83 0.392755 3 H d -2 + 52 0.347691 2 H py 75 0.347691 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.596964D+00 + MO Center= 2.1D-09, 3.5D-16, 6.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.553493 1 O py 19 1.002531 1 O d -1 + 55 -0.780417 2 H py 78 -0.780417 3 H py + 33 -0.744953 1 O f -3 24 -0.728338 1 O d -1 + 40 0.508252 1 O f -3 65 0.292336 2 H d -2 + 66 -0.292847 2 H d -1 88 -0.292336 3 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.673431D+00 + MO Center= 1.0D-09, 1.5D-16, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.321655 1 O d 0 20 -1.101071 1 O d 0 + 14 -1.058528 1 O pz 4 0.747651 1 O s + 56 0.544329 2 H pz 79 0.544329 3 H pz + 22 -0.474899 1 O d 2 11 -0.456718 1 O pz + 32 -0.458132 1 O d 2 54 0.415842 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.687282D+00 + MO Center= -1.0D-09, 8.8D-14, 3.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.989410 2 H s 71 -1.989410 3 H s + 9 -1.653728 1 O px 26 -1.080351 1 O d 1 + 39 1.021726 1 O f 3 54 -0.850465 2 H px + 77 -0.850465 3 H px 12 -0.814557 1 O px + 37 -0.715749 1 O f 1 31 -0.706931 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.691097D+00 + MO Center= -2.2D-09, -8.2D-14, 1.4D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.129112 1 O d -2 23 -1.041651 1 O d -2 + 55 0.964128 2 H py 78 -0.964128 3 H py + 41 0.638051 1 O f -2 34 -0.592085 1 O f -2 + 28 -0.430283 1 O d -2 65 -0.413593 2 H d -2 + 88 -0.413593 3 H d -2 58 0.281756 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.713435D+00 + MO Center= -1.2D-09, -4.1D-15, 1.0D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.221008 1 O d -2 34 -1.195488 1 O f -2 + 18 -0.573105 1 O d -2 52 -0.434826 2 H py + 75 0.434826 3 H py 60 0.427415 2 H d -2 + 83 0.427415 3 H d -2 61 -0.378311 2 H d -1 + 84 0.378311 3 H d -1 28 -0.359709 1 O d -2 + + Vector 88 Occ=0.000000D+00 E= 6.884772D+00 + MO Center= -1.1D-09, 1.3D-16, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.403704 1 O pz 38 0.897109 1 O f 2 + 2 0.891055 1 O s 4 -0.840675 1 O s + 48 0.787257 2 H s 71 0.787257 3 H s + 36 -0.713613 1 O f 0 1 0.667033 1 O s + 56 -0.653622 2 H pz 79 -0.653622 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.248851D+00 + MO Center= -7.4D-10, 1.9D-16, 5.2D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.918718 1 O s 27 1.913392 1 O d 2 + 25 -1.424232 1 O d 0 48 -1.315174 2 H s + 71 -1.315174 3 H s 22 -0.989274 1 O d 2 + 56 -0.927299 2 H pz 79 -0.927299 3 H pz + 47 -0.803814 2 H s 70 -0.803814 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.269871D+00 + MO Center= -7.0D-10, 2.1D-16, 1.6D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.119721 2 H s 71 3.119721 3 H s + 12 2.973038 1 O px 26 2.482682 1 O d 1 + 9 1.885322 1 O px 49 -1.317211 2 H s + 72 1.317211 3 H s 37 -1.074172 1 O f 1 + 47 -1.066555 2 H s 70 1.066555 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.098194D+00 + MO Center= -1.6D-10, -1.4D-17, -8.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.044832 2 H s 71 -5.044833 3 H s + 9 -3.930877 1 O px 12 -3.071367 1 O px + 54 -1.992548 2 H px 77 -1.992548 3 H px + 56 1.890725 2 H pz 79 -1.890725 3 H pz + 49 1.787510 2 H s 72 -1.787510 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.444371D+01 + MO Center= -6.8D-10, 1.6D-16, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.474502 1 O s 1 4.649886 1 O s + 4 3.784605 1 O s 11 -2.915443 1 O pz + 48 -2.766535 2 H s 71 -2.766535 3 H s + 3 -2.691403 1 O s 54 2.021474 2 H px + 77 -2.021474 3 H px 56 -1.787157 2 H pz + center of mass -------------- - x = -0.00000000 y = 0.00000000 z = 0.10016521 + x = -0.00000000 y = 0.00000000 z = 0.10016520 moments of inertia (a.u.) ------------------ - 2.277888152346 0.000000000000 0.000000002297 - 0.000000000000 6.503514477300 0.000000000000 - 0.000000002297 0.000000000000 4.225626324954 + 2.277888079282 0.000000000000 0.000000002308 + 0.000000000000 6.503513585790 0.000000000000 + 0.000000002308 0.000000000000 4.225625506508 Multipole analysis of the density --------------------------------- @@ -1586,15 +3736,15 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.711234 -0.359618 -0.359618 0.008001 - 2 2 0 0 -3.365608 -3.779213 -3.779213 4.192818 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 2 0 0 -3.365608 -3.779212 -3.779212 4.192817 + 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 -5.847566 -2.923783 -2.923783 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.850107 -3.443068 -3.443068 2.036029 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.850106 -3.443068 -3.443068 2.036029 General Information @@ -1612,9 +3762,9 @@ TDDFT h2o BP86/aug-cc-pVTZ This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1640,7 +3790,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 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. @@ -1652,11 +3802,11 @@ TDDFT h2o BP86/aug-cc-pVTZ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 @@ -1679,19 +3829,20 @@ TDDFT h2o BP86/aug-cc-pVTZ x y z x y z 1 O -0.000000 0.000000 0.226412 -0.000000 0.000000 0.000060 2 H 1.447898 0.000000 -0.901646 0.000025 -0.000000 -0.000030 - 3 H -1.447898 0.000000 -0.901646 -0.000025 0.000000 -0.000030 + 3 H -1.447898 0.000000 -0.901646 -0.000025 -0.000000 -0.000030 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.13 | + | CPU | 0.02 | 1.23 | ---------------------------------------- - | WALL | 0.00 | 0.20 | + | WALL | 0.02 | 1.68 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.46609879 -7.3D-05 0.00004 0.00003 0.00614 0.01299 36.9 +@ 1 -76.46609879 -7.3D-05 0.00004 0.00003 0.00614 0.01299 15.7 ok ok @@ -1705,8 +3856,11 @@ TDDFT h2o BP86/aug-cc-pVTZ ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97129 0.00004 2 Stretch 1 3 0.97129 0.00004 - 3 Bend 2 1 3 104.15567 -0.00001 + 3 Bend 2 1 3 104.15566 -0.00001 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -1742,9 +3896,9 @@ TDDFT h2o BP86/aug-cc-pVTZ This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1770,7 +3924,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 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. @@ -1782,44 +3936,44 @@ TDDFT h2o BP86/aug-cc-pVTZ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 11.4 - Time prior to 1st pass: 11.4 + Time after variat. SCF: 15.7 + Time prior to 1st pass: 15.7 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 411532739 + Max. records in memory = 9 Max. recs in file = 337750284 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.08 13079500 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 125.21 125209808 + Stack Space remaining (MW): 208.70 208703948 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660987910 -8.55D+01 1.32D-06 1.75D-08 11.6 - d= 0,ls=0.0,diis 2 -76.4660987925 -1.51D-09 3.18D-07 2.73D-09 11.6 + d= 0,ls=0.0,diis 1 -76.4660987910 -8.55D+01 1.32D-06 1.75D-08 16.3 + d= 0,ls=0.0,diis 2 -76.4660987925 -1.51D-09 3.17D-07 2.72D-09 16.8 - Total DFT energy = -76.466098792522 - One electron energy = -122.762684275901 - Coulomb energy = 46.545862167962 - Exchange-Corr. energy = -9.312132266935 - Nuclear repulsion energy = 9.062855582352 + Total DFT energy = -76.466098792521 + One electron energy = -122.762684048862 + Coulomb energy = 46.545861894740 + Exchange-Corr. energy = -9.312132233381 + Nuclear repulsion energy = 9.062855594981 Numeric. integr. density = 10.000002304602 - Total iterative time = 0.2s + Total iterative time = 1.0s @@ -1827,60 +3981,71 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878175D+01 - MO Center= -1.0D-10, 1.2D-18, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.0D-10, -2.4D-18, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974032 1 O s + 1 0.974032 1 O s 3 0.050586 1 O s Vector 2 Occ=2.000000D+00 E=-9.312504D-01 - MO Center= -2.2D-10, -2.9D-16, -8.4D-02, r^2= 5.0D-01 + MO Center= -2.2D-10, -3.2D-16, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482522 1 O s 4 0.280680 1 O s + 3 0.143207 1 O s 47 0.094586 2 H s + 70 0.094586 3 H s 11 -0.081982 1 O pz + 48 0.079100 2 H s 71 0.079100 3 H s + 8 -0.069687 1 O pz 5 0.033897 1 O s Vector 3 Occ=2.000000D+00 E=-4.837516D-01 - MO Center= 9.6D-11, -4.0D-16, -9.6D-02, r^2= 7.8D-01 + MO Center= 9.5D-11, -5.3D-17, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325124 1 O px 6 0.301016 1 O px 48 0.226262 2 H s 71 -0.226262 3 H s + 47 0.147376 2 H s 70 -0.147376 3 H s + 12 0.143817 1 O px 49 0.052511 2 H s + 72 -0.052511 3 H s 56 0.025024 2 H pz - Vector 4 Occ=2.000000D+00 E=-3.468786D-01 - MO Center= -8.6D-11, 6.7D-16, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.468787D-01 + MO Center= -8.6D-11, -9.2D-16, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359427 1 O pz 4 0.345280 1 O s 8 0.320066 1 O pz 14 0.206034 1 O pz 2 0.200245 1 O s 48 -0.175440 2 H s - 71 -0.175440 3 H s + 71 -0.175440 3 H s 5 0.102012 1 O s + 47 -0.086700 2 H s 70 -0.086700 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695671D-01 - MO Center= -1.1D-10, -1.7D-16, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.695672D-01 + MO Center= -1.1D-10, 1.0D-15, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428223 1 O py 7 0.365055 1 O py - 13 0.324371 1 O py + 13 0.324371 1 O py 16 0.054604 1 O py + 55 0.031271 2 H py 78 0.031271 3 H py Vector 6 Occ=0.000000D+00 E=-3.236468D-02 - MO Center= 1.0D-09, 8.9D-15, -7.7D-01, r^2= 7.3D+00 + MO Center= 8.2D-10, -4.1D-14, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.480098 1 O s 50 -0.462773 2 H s 73 -0.462773 3 H s 4 0.365725 1 O s 49 -0.353307 2 H s 72 -0.353307 3 H s 14 -0.191567 1 O pz 2 0.150961 1 O s + 48 -0.144486 2 H s 71 -0.144486 3 H s Vector 7 Occ=0.000000D+00 E= 1.513959D-02 - MO Center= -2.5D-09, -1.9D-15, -7.7D-01, r^2= 1.5D+01 + MO Center= -3.4D-09, -6.6D-15, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.630672 2 H s 73 -2.630672 3 H s 49 0.801623 2 H s 72 -0.801623 3 H s 15 -0.643579 1 O px 12 -0.340656 1 O px 48 0.158251 2 H s 71 -0.158251 3 H s + 9 -0.127939 1 O px 59 0.102022 2 H pz Vector 8 Occ=0.000000D+00 E= 6.599518D-02 - MO Center= 1.1D-08, 9.7D-16, -6.6D-02, r^2= 1.4D+01 + MO Center= 1.0D-08, -3.3D-13, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.389489 1 O s 49 -2.124195 2 H s @@ -1890,14 +4055,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.685721 3 H px 59 -0.542294 2 H pz Vector 9 Occ=0.000000D+00 E= 9.419781D-02 - MO Center= 3.4D-12, -1.3D-14, 3.5D-01, r^2= 7.1D+00 + MO Center= 1.8D-12, 2.4D-13, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494151 1 O py 58 -0.309476 2 H py - 81 -0.309476 3 H py + 81 -0.309476 3 H py 10 -0.144132 1 O py + 29 -0.135484 1 O d -1 7 -0.133815 1 O py + 13 -0.060908 1 O py 65 0.045054 2 H d -2 + 88 -0.045054 3 H d -2 66 -0.030785 2 H d -1 Vector 10 Occ=0.000000D+00 E= 9.887826D-02 - MO Center= -1.2D-08, 8.7D-15, 1.6D-01, r^2= 8.2D+00 + MO Center= -1.3D-08, 8.5D-14, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.460017 1 O pz 49 0.566798 2 H s @@ -1907,7 +4075,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.283761 3 H px 5 0.280149 1 O s Vector 11 Occ=0.000000D+00 E= 1.008637D-01 - MO Center= 2.6D-09, 4.5D-15, -8.2D-01, r^2= 1.1D+01 + MO Center= 4.4D-09, 8.9D-16, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.904173 2 H s 73 -2.904173 3 H s @@ -1917,17 +4085,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 82 -0.910874 3 H pz 12 -0.546783 1 O px Vector 12 Occ=0.000000D+00 E= 1.477860D-01 - MO Center= 5.0D-09, -1.6D-16, 6.4D-01, r^2= 8.7D+00 + MO Center= 4.1D-09, 5.7D-15, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.206731 1 O px 49 -2.833380 2 H s 72 2.833380 3 H s 50 -2.151478 2 H s 73 2.151478 3 H s 12 1.389496 1 O px 48 -0.940257 2 H s 71 0.940257 3 H s - 31 0.579424 1 O d 1 + 31 0.579424 1 O d 1 54 0.141894 2 H px Vector 13 Occ=0.000000D+00 E= 1.680165D-01 - MO Center= 5.0D-09, 3.7D-15, -1.8D-01, r^2= 6.2D+00 + MO Center= 4.8D-09, -5.5D-15, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.438152 1 O s 49 -1.647014 2 H s @@ -1937,27 +4105,27 @@ TDDFT h2o BP86/aug-cc-pVTZ 4 0.442469 1 O s 30 -0.424069 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.910792D-01 - MO Center= 6.5D-10, -7.8D-15, -5.0D-01, r^2= 5.9D+00 + MO Center= 6.3D-10, 2.0D-16, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.582360 2 H py 81 -1.582360 3 H py 28 -0.471843 1 O d -2 55 0.230555 2 H py 78 -0.230555 3 H py 65 -0.185192 2 H d -2 88 -0.185192 3 H d -2 66 0.167067 2 H d -1 - 89 -0.167067 3 H d -1 + 89 -0.167067 3 H d -1 41 0.072129 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138588D-01 - MO Center= -7.7D-10, -1.8D-14, -2.7D-01, r^2= 6.4D+00 + MO Center= -7.5D-10, -4.5D-13, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984206 1 O py 58 -1.722279 2 H py 81 -1.722279 3 H py 13 1.488941 1 O py 29 -0.395484 1 O d -1 55 -0.271924 2 H py 78 -0.271924 3 H py 65 0.247016 2 H d -2 - 88 -0.247016 3 H d -2 + 88 -0.247016 3 H d -2 66 -0.132558 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.157235D-01 - MO Center= -6.9D-09, 9.5D-15, 2.3D-01, r^2= 6.8D+00 + MO Center= -6.0D-09, 4.8D-13, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.579371 1 O s 49 -3.853227 2 H s @@ -1967,7 +4135,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 0.634325 2 H pz 82 0.634326 3 H pz Vector 17 Occ=0.000000D+00 E= 3.080045D-01 - MO Center= -7.8D-08, 8.9D-16, -3.1D-01, r^2= 8.0D+00 + MO Center= -7.3D-08, -1.7D-15, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 4.031830 2 H px 80 4.031831 3 H px @@ -1977,7 +4145,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 50 0.835350 2 H s 73 -0.835350 3 H s Vector 18 Occ=0.000000D+00 E= 3.127968D-01 - MO Center= 1.2D-07, 1.6D-15, -8.2D-01, r^2= 8.0D+00 + MO Center= 1.1D-07, -8.7D-15, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.720222 1 O s 49 -4.883872 2 H s @@ -1987,7 +4155,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 50 -0.752216 2 H s 73 -0.752217 3 H s Vector 19 Occ=0.000000D+00 E= 3.248310D-01 - MO Center= -4.3D-08, 3.2D-15, -9.1D-01, r^2= 7.4D+00 + MO Center= -3.3D-08, 2.7D-16, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.813608 2 H s 72 -7.813608 3 H s @@ -1997,7 +4165,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 15 -1.959345 1 O px 12 -1.657984 1 O px Vector 20 Occ=0.000000D+00 E= 4.552613D-01 - MO Center= 1.2D-08, 8.1D-15, 2.2D-01, r^2= 6.2D+00 + MO Center= 1.1D-08, -8.4D-16, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 9.671425 2 H s 72 -9.671425 3 H s @@ -2007,7 +4175,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 71 -1.921414 3 H s 50 1.500308 2 H s Vector 21 Occ=0.000000D+00 E= 4.950364D-01 - MO Center= -5.2D-09, 3.5D-15, -6.4D-01, r^2= 4.1D+00 + MO Center= -5.5D-09, -9.7D-15, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.946074 1 O s 49 -4.428599 2 H s @@ -2017,15 +4185,715 @@ TDDFT h2o BP86/aug-cc-pVTZ 30 -0.898837 1 O d 0 14 0.868119 1 O pz Vector 22 Occ=0.000000D+00 E= 5.450725D-01 - MO Center= -4.1D-09, 3.8D-15, 2.9D-01, r^2= 4.2D+00 + MO Center= -3.8D-09, 1.3D-15, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.134191 1 O s 49 -1.987888 2 H s - 72 -1.987889 3 H s 14 -1.955349 1 O pz + 72 -1.987888 3 H s 14 -1.955349 1 O pz 17 -1.890991 1 O pz 30 1.609738 1 O d 0 59 1.011979 2 H pz 82 1.011979 3 H pz 4 0.987541 1 O s 57 0.610797 2 H px + Vector 23 Occ=0.000000D+00 E= 5.663585D-01 + MO Center= 3.9D-10, 5.4D-14, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.540547 1 O py 13 1.350247 1 O py + 29 -1.348962 1 O d -1 58 -1.344443 2 H py + 81 -1.344443 3 H py 66 -0.381716 2 H d -1 + 89 -0.381716 3 H d -1 55 -0.315349 2 H py + 78 -0.315349 3 H py 65 0.193150 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681914D-01 + MO Center= -1.1D-10, 1.4D-16, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936795 1 O d -2 58 -1.709017 2 H py + 81 1.709017 3 H py 65 0.575687 2 H d -2 + 88 0.575687 3 H d -2 55 -0.491311 2 H py + 78 0.491311 3 H py 66 -0.415359 2 H d -1 + 89 0.415359 3 H d -1 41 -0.216469 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.584332D-01 + MO Center= -5.4D-10, -4.1D-15, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.457937 1 O s 48 2.227743 2 H s + 71 2.227743 3 H s 49 -2.047681 2 H s + 72 -2.047681 3 H s 4 -1.319443 1 O s + 32 -1.244882 1 O d 2 17 -0.672954 1 O pz + 30 0.657334 1 O d 0 57 0.640808 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.874696D-01 + MO Center= -1.4D-10, -1.2D-13, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.964176 1 O py 58 -1.530774 2 H py + 81 -1.530774 3 H py 29 -1.298605 1 O d -1 + 65 0.961366 2 H d -2 88 -0.961366 3 H d -2 + 16 0.833331 1 O py 55 -0.585163 2 H py + 78 -0.585163 3 H py 10 -0.440979 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.024647D-01 + MO Center= -1.5D-08, 8.2D-14, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.816834 1 O s 4 8.765311 1 O s + 14 -6.366624 1 O pz 49 -5.748940 2 H s + 72 -5.748939 3 H s 48 -4.427742 2 H s + 71 -4.427742 3 H s 54 1.468806 2 H px + 77 -1.468806 3 H px 17 -1.300171 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.375606D-01 + MO Center= -3.6D-11, 1.5D-14, -4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257823 1 O py 29 0.757593 1 O d -1 + 66 -0.648655 2 H d -1 89 -0.648655 3 H d -1 + 10 -0.379243 1 O py 65 -0.359881 2 H d -2 + 88 0.359881 3 H d -2 58 -0.298421 2 H py + 81 -0.298421 3 H py 7 -0.151489 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.381127D-01 + MO Center= 6.3D-09, 2.8D-16, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.137747 2 H s 71 -2.137746 3 H s + 49 -2.077550 2 H s 72 2.077550 3 H s + 31 -1.709792 1 O d 1 12 -0.954443 1 O px + 59 -0.733370 2 H pz 82 0.733370 3 H pz + 57 0.447047 2 H px 80 0.447047 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.688608D-01 + MO Center= 3.6D-10, 3.8D-15, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911587 2 H d -1 89 -0.911587 3 H d -1 + 58 0.637332 2 H py 81 -0.637332 3 H py + 65 -0.462595 2 H d -2 88 -0.462595 3 H d -2 + 28 -0.195816 1 O d -2 23 -0.112060 1 O d -2 + 41 0.038582 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.899364D-01 + MO Center= 1.6D-08, -3.4D-15, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.792072 1 O px 15 3.196661 1 O px + 49 -3.077855 2 H s 72 3.077856 3 H s + 59 -2.809516 2 H pz 82 2.809516 3 H pz + 48 -2.128724 2 H s 71 2.128724 3 H s + 57 -1.491090 2 H px 80 -1.491090 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.938892D-01 + MO Center= -2.0D-09, 3.3D-15, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.243471 1 O s 49 -2.631293 2 H s + 72 -2.631293 3 H s 48 2.217126 2 H s + 71 2.217126 3 H s 32 -1.672804 1 O d 2 + 30 -1.100664 1 O d 0 57 1.041269 2 H px + 80 -1.041269 3 H px 14 0.901961 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.580208D-01 + MO Center= -6.6D-08, -6.7D-15, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.701149 1 O s 5 4.874527 1 O s + 49 -4.271999 2 H s 72 -4.272000 3 H s + 59 -1.926491 2 H pz 82 -1.926491 3 H pz + 57 1.863940 2 H px 80 -1.863941 3 H px + 14 1.245505 1 O pz 68 -1.107735 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.648316D-01 + MO Center= 6.1D-08, -3.9D-16, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.874996 2 H s 72 -7.874996 3 H s + 57 -3.862752 2 H px 80 -3.862752 3 H px + 31 2.137092 1 O d 1 48 -1.792245 2 H s + 71 1.792245 3 H s 12 1.326254 1 O px + 69 1.283476 2 H d 2 92 -1.283475 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.855456D-01 + MO Center= -4.7D-10, 3.3D-15, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.799163 2 H d -1 89 0.799163 3 H d -1 + 29 -0.688936 1 O d -1 13 -0.555346 1 O py + 65 -0.498930 2 H d -2 88 0.498930 3 H d -2 + 58 0.463688 2 H py 81 0.463688 3 H py + 10 -0.420319 1 O py 16 -0.397468 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.728077D-01 + MO Center= 8.8D-10, 1.4D-16, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.661601 1 O d 1 48 -1.453650 2 H s + 71 1.453650 3 H s 49 1.406857 2 H s + 72 -1.406857 3 H s 68 -1.035503 2 H d 1 + 91 -1.035503 3 H d 1 67 0.969352 2 H d 0 + 90 -0.969352 3 H d 0 12 -0.480376 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.019456D+00 + MO Center= 1.0D-08, 1.9D-16, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.461347 1 O s 48 -1.165620 2 H s + 71 -1.165620 3 H s 69 1.020552 2 H d 2 + 92 1.020552 3 H d 2 5 0.826773 1 O s + 67 -0.828906 2 H d 0 90 -0.828906 3 H d 0 + 57 -0.633880 2 H px 80 0.633880 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.032003D+00 + MO Center= 1.3D-11, -4.9D-16, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.332976 2 H d -2 88 -1.332976 3 H d -2 + 28 1.243545 1 O d -2 66 -0.675543 2 H d -1 + 89 0.675543 3 H d -1 58 0.423500 2 H py + 81 -0.423500 3 H py 55 -0.094640 2 H py + 78 0.094640 3 H py 23 -0.066968 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083808D+00 + MO Center= -1.1D-08, 1.7D-15, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.685965 1 O px 49 -10.662766 2 H s + 72 10.662765 3 H s 48 -8.576387 2 H s + 71 8.576387 3 H s 31 4.915769 1 O d 1 + 57 2.608669 2 H px 80 2.608669 3 H px + 15 2.242028 1 O px 54 1.670663 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288365D+00 + MO Center= 3.0D-09, -4.7D-16, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.742532 1 O d -2 55 -2.171047 2 H py + 78 2.171047 3 H py 58 -1.306315 2 H py + 81 1.306315 3 H py 66 -1.037453 2 H d -1 + 89 1.037453 3 H d -1 65 0.859289 2 H d -2 + 88 0.859289 3 H d -2 41 -0.319248 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319730D+00 + MO Center= -3.6D-09, -6.3D-15, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.084739 1 O pz 30 -2.706825 1 O d 0 + 4 2.380157 1 O s 56 -2.125139 2 H pz + 79 -2.125139 3 H pz 32 2.033831 1 O d 2 + 5 1.880337 1 O s 49 -1.480286 2 H s + 72 -1.480286 3 H s 59 -1.225624 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.343508D+00 + MO Center= -2.9D-09, 1.2D-14, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.165573 1 O py 55 -2.207741 2 H py + 78 -2.207741 3 H py 29 -2.089992 1 O d -1 + 58 -1.388588 2 H py 81 -1.388588 3 H py + 65 1.123004 2 H d -2 88 -1.123004 3 H d -2 + 16 0.859407 1 O py 66 -0.802718 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.530442D+00 + MO Center= 1.1D-08, -1.7D-15, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.303135 1 O s 5 9.546588 1 O s + 49 -6.901921 2 H s 72 -6.901920 3 H s + 14 -6.215904 1 O pz 48 -5.804799 2 H s + 71 -5.804798 3 H s 54 2.814601 2 H px + 77 -2.814601 3 H px 17 -1.522812 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.576315D+00 + MO Center= -5.3D-09, 5.9D-18, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.491677 1 O px 48 -3.967114 2 H s + 71 3.967114 3 H s 49 -2.843209 2 H s + 72 2.843210 3 H s 56 -2.544062 2 H pz + 79 2.544063 3 H pz 15 2.087545 1 O px + 59 -2.077446 2 H pz 82 2.077446 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.679400D+00 + MO Center= -3.3D-09, -1.4D-16, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.219970 2 H s 72 -4.219970 3 H s + 12 4.074533 1 O px 48 -2.544309 2 H s + 71 2.544309 3 H s 31 2.031260 1 O d 1 + 57 -1.951176 2 H px 80 -1.951176 3 H px + 54 -1.694155 2 H px 77 -1.694155 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.797200D+00 + MO Center= -2.1D-09, -4.2D-17, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.349326 2 H s 72 -1.349326 3 H s + 5 1.313826 1 O s 14 1.120736 1 O pz + 2 0.913485 1 O s 48 0.807598 2 H s + 71 0.807598 3 H s 4 0.796683 1 O s + 68 -0.709343 2 H d 1 91 0.709343 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.928087D+00 + MO Center= -3.4D-10, -7.0D-16, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990394 1 O d -1 40 0.727197 1 O f -3 + 29 -0.626249 1 O d -1 16 0.361301 1 O py + 65 -0.281471 2 H d -2 88 0.281471 3 H d -2 + 13 -0.205264 1 O py 58 -0.204406 2 H py + 81 -0.204406 3 H py 66 0.082694 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982225D+00 + MO Center= 1.7D-10, 3.0D-16, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.893189 1 O f -2 23 0.874745 1 O d -2 + 28 -0.850650 1 O d -2 65 0.258799 2 H d -2 + 88 0.258799 3 H d -2 66 -0.214278 2 H d -1 + 89 0.214278 3 H d -1 58 0.151490 2 H py + 81 -0.151490 3 H py 55 0.132554 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007475D+00 + MO Center= -2.5D-10, -4.9D-16, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.904471 1 O s 48 -6.299609 2 H s + 71 -6.299609 3 H s 14 -4.452204 1 O pz + 5 1.740342 1 O s 54 1.250157 2 H px + 77 -1.250157 3 H px 32 1.160270 1 O d 2 + 56 -1.145666 2 H pz 79 -1.145666 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060995D+00 + MO Center= -2.6D-09, 2.0D-15, 2.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.600084 1 O s 5 4.757610 1 O s + 49 -3.898636 2 H s 72 -3.898635 3 H s + 14 -3.294429 1 O pz 48 -2.987227 2 H s + 71 -2.987227 3 H s 54 2.288185 2 H px + 77 -2.288185 3 H px 57 1.273807 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.105686D+00 + MO Center= -9.7D-11, -2.5D-15, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.292074 1 O f -1 29 -1.097926 1 O d -1 + 13 0.831718 1 O py 55 -0.509160 2 H py + 78 -0.509160 3 H py 65 0.382337 2 H d -2 + 88 -0.382337 3 H d -2 66 0.378221 2 H d -1 + 89 0.378221 3 H d -1 40 -0.202051 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116038D+00 + MO Center= -5.9D-09, -1.1D-17, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.089445 2 H s 72 -4.089445 3 H s + 31 1.979536 1 O d 1 54 -1.771275 2 H px + 77 -1.771275 3 H px 57 -1.675411 2 H px + 80 -1.675411 3 H px 9 -1.221881 1 O px + 56 1.179974 2 H pz 79 -1.179974 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.158620D+00 + MO Center= 7.9D-09, -2.9D-15, 8.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.064251 1 O s 48 -8.220182 2 H s + 71 -8.220182 3 H s 14 -5.769876 1 O pz + 32 2.092317 1 O d 2 5 1.851808 1 O s + 54 1.645774 2 H px 77 -1.645774 3 H px + 56 -1.190304 2 H pz 79 -1.190304 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.367657D+00 + MO Center= -3.4D-09, 5.3D-16, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.605147 1 O px 48 -11.534993 2 H s + 71 11.534993 3 H s 49 -8.248378 2 H s + 72 8.248378 3 H s 31 4.062178 1 O d 1 + 56 -2.457690 2 H pz 79 2.457691 3 H pz + 54 2.215570 2 H px 77 2.215570 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.374411D+00 + MO Center= -8.4D-11, 9.2D-15, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.757533 1 O py 55 -2.412604 2 H py + 78 -2.412604 3 H py 40 1.487709 1 O f -3 + 29 -1.323326 1 O d -1 24 -1.067422 1 O d -1 + 58 -0.930505 2 H py 81 -0.930505 3 H py + 65 0.757384 2 H d -2 88 -0.757384 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.413305D+00 + MO Center= 7.9D-09, -4.0D-15, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.771891 1 O s 14 2.783444 1 O pz + 56 -2.368539 2 H pz 79 -2.368539 3 H pz + 30 -1.694049 1 O d 0 48 -1.193472 2 H s + 71 -1.193471 3 H s 25 -1.154329 1 O d 0 + 27 1.035739 1 O d 2 59 -0.964297 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.505167D+00 + MO Center= -3.2D-09, -1.6D-16, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.421686 2 H s 71 -4.421686 3 H s + 54 -2.689159 2 H px 77 -2.689159 3 H px + 31 -2.164114 1 O d 1 44 1.895705 1 O f 1 + 49 1.301773 2 H s 72 -1.301773 3 H s + 67 -1.118946 2 H d 0 90 1.118946 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549492D+00 + MO Center= 1.5D-11, -5.3D-16, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.668724 2 H py 78 -2.668724 3 H py + 28 -1.969151 1 O d -2 41 1.698668 1 O f -2 + 23 -1.344263 1 O d -2 65 -0.921450 2 H d -2 + 88 -0.921450 3 H d -2 58 0.900052 2 H py + 81 -0.900052 3 H py 66 0.721537 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.228950D+00 + MO Center= 9.6D-10, 3.2D-16, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.922987 2 H s 71 -1.922987 3 H s + 12 -1.575926 1 O px 49 -1.075861 2 H s + 72 1.075861 3 H s 47 -0.952664 2 H s + 70 0.952664 3 H s 56 0.782118 2 H pz + 79 -0.782118 3 H pz 44 -0.706798 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.319971D+00 + MO Center= -1.8D-09, -1.8D-17, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.893479 1 O s 49 -1.163380 2 H s + 72 -1.163380 3 H s 47 -1.005990 2 H s + 70 -1.005990 3 H s 45 -0.855393 1 O f 2 + 32 0.736463 1 O d 2 30 -0.718246 1 O d 0 + 43 0.581375 1 O f 0 56 -0.543704 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.541407D+00 + MO Center= -2.7D-10, 4.3D-17, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006784 1 O py 7 0.999587 1 O py + 61 -0.339091 2 H d -1 84 -0.339091 3 H d -1 + 60 0.321102 2 H d -2 83 -0.321102 3 H d -2 + 65 -0.282631 2 H d -2 88 0.282631 3 H d -2 + 16 -0.246758 1 O py 66 0.241209 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.641254D+00 + MO Center= 4.4D-10, 2.4D-16, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.626492 2 H d -1 84 -0.626492 3 H d -1 + 60 0.448280 2 H d -2 83 0.448280 3 H d -2 + 65 -0.415693 2 H d -2 88 -0.415693 3 H d -2 + 52 -0.298314 2 H py 75 0.298314 3 H py + 66 -0.270505 2 H d -1 89 0.270505 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.791954D+00 + MO Center= 2.0D-09, -1.9D-17, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.269874 1 O s 14 -1.831095 1 O pz + 48 -1.159197 2 H s 71 -1.159197 3 H s + 54 1.101827 2 H px 77 -1.101827 3 H px + 5 1.005695 1 O s 30 0.862794 1 O d 0 + 49 -0.750942 2 H s 72 -0.750942 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.865081D+00 + MO Center= -2.0D-09, -8.2D-16, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.734176 1 O px 48 -1.902854 2 H s + 71 1.902854 3 H s 31 1.439958 1 O d 1 + 54 -1.144403 2 H px 77 -1.144403 3 H px + 57 -0.943521 2 H px 80 -0.943521 3 H px + 49 0.896832 2 H s 72 -0.896832 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.910361D+00 + MO Center= 5.6D-10, 3.3D-16, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.667565 1 O py 55 -1.094839 2 H py + 78 -1.094839 3 H py 29 -0.693966 1 O d -1 + 52 0.624839 2 H py 75 0.624839 3 H py + 60 0.554208 2 H d -2 83 -0.554208 3 H d -2 + 42 0.537511 1 O f -1 61 0.458058 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990301D+00 + MO Center= -6.7D-10, 4.7D-16, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.647636 2 H py 78 -1.647636 3 H py + 28 -1.222934 1 O d -2 52 -0.881627 2 H py + 75 0.881627 3 H py 66 0.497822 2 H d -1 + 89 -0.497822 3 H d -1 60 -0.475137 2 H d -2 + 83 -0.475137 3 H d -2 23 -0.296550 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001654D+00 + MO Center= -7.5D-11, -6.7D-15, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.125725 1 O py 55 -1.520883 2 H py + 78 -1.520883 3 H py 29 -0.844921 1 O d -1 + 52 0.743099 2 H py 75 0.743099 3 H py + 61 -0.599776 2 H d -1 84 -0.599776 3 H d -1 + 10 0.475504 1 O py 65 0.451294 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009790D+00 + MO Center= -4.1D-09, 6.5D-15, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.869482 1 O s 56 -2.341783 2 H pz + 79 -2.341783 3 H pz 14 1.587966 1 O pz + 30 -1.500027 1 O d 0 48 -1.311007 2 H s + 71 -1.311007 3 H s 5 1.260375 1 O s + 49 -1.159390 2 H s 72 -1.159390 3 H s + + Vector 69 Occ=0.000000D+00 E= 4.063639D+00 + MO Center= 7.2D-09, -3.9D-19, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.022335 1 O px 48 -3.342055 2 H s + 71 3.342055 3 H s 49 -2.587372 2 H s + 72 2.587372 3 H s 56 -2.013564 2 H pz + 79 2.013563 3 H pz 9 1.356308 1 O px + 59 -0.954412 2 H pz 82 0.954412 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.202603D+00 + MO Center= -1.6D-09, 9.6D-18, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.493059 1 O s 5 4.567825 1 O s + 48 -3.980467 2 H s 71 -3.980468 3 H s + 49 -3.741291 2 H s 72 -3.741291 3 H s + 14 -3.053697 1 O pz 54 2.548095 2 H px + 77 -2.548095 3 H px 11 -1.975366 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.339372D+00 + MO Center= 1.3D-09, 1.5D-16, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.807017 1 O px 48 -3.009812 2 H s + 71 3.009812 3 H s 31 1.611702 1 O d 1 + 56 -0.832697 2 H pz 79 0.832697 3 H pz + 54 -0.826808 2 H px 77 -0.826808 3 H px + 51 0.747823 2 H px 74 0.747823 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.694907D+00 + MO Center= 1.2D-09, -2.4D-16, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.735473 1 O d -2 55 -1.645455 2 H py + 78 1.645455 3 H py 41 -1.325567 1 O f -2 + 28 0.855442 1 O d -2 60 0.853400 2 H d -2 + 83 0.853400 3 H d -2 61 -0.768190 2 H d -1 + 84 0.768190 3 H d -1 52 -0.397086 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.731711D+00 + MO Center= -1.4D-09, 5.1D-16, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.367668 2 H s 71 -5.367668 3 H s + 54 -3.771173 2 H px 77 -3.771173 3 H px + 49 3.578974 2 H s 72 -3.578974 3 H s + 9 -2.661144 1 O px 12 -2.255136 1 O px + 26 -1.524989 1 O d 1 57 -1.190689 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.787936D+00 + MO Center= 1.2D-08, -1.4D-17, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.163537 1 O px 49 -3.062447 2 H s + 72 3.062447 3 H s 56 -2.823501 2 H pz + 79 2.823501 3 H pz 48 -2.661219 2 H s + 71 2.661219 3 H s 9 2.271069 1 O px + 44 1.740729 1 O f 1 62 -0.922132 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.799824D+00 + MO Center= -1.3D-08, -1.5D-16, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.422405 1 O s 48 -3.434741 2 H s + 71 -3.434741 3 H s 5 2.059622 1 O s + 54 1.935281 2 H px 77 -1.935281 3 H px + 49 -1.727377 2 H s 72 -1.727378 3 H s + 14 -1.666963 1 O pz 11 -1.451034 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.997136D+00 + MO Center= -1.2D-09, 2.3D-16, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.800110 1 O py 13 1.786041 1 O py + 55 -1.571107 2 H py 78 -1.571107 3 H py + 24 -1.168049 1 O d -1 40 0.891883 1 O f -3 + 60 0.870575 2 H d -2 83 -0.870575 3 H d -2 + 7 -0.732756 1 O py 29 -0.690765 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.170472D+00 + MO Center= -6.0D-10, -8.6D-18, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.749060 1 O s 48 -6.307594 2 H s + 71 -6.307594 3 H s 14 -3.549273 1 O pz + 27 1.980433 1 O d 2 5 1.956332 1 O s + 56 -1.829564 2 H pz 79 -1.829564 3 H pz + 11 -1.546427 1 O pz 32 1.456241 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.608356D+00 + MO Center= 7.4D-10, -2.7D-16, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.956170 1 O s 48 -5.893446 2 H s + 71 -5.893446 3 H s 14 -4.648511 1 O pz + 11 -3.004026 1 O pz 54 2.000767 2 H px + 77 -2.000767 3 H px 5 1.974291 1 O s + 25 1.234775 1 O d 0 49 -1.197994 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.950852D+00 + MO Center= 4.7D-11, 1.2D-16, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.378628 2 H s 71 8.378628 3 H s + 12 7.930198 1 O px 49 -4.140161 2 H s + 72 4.140161 3 H s 9 3.414013 1 O px + 31 2.621265 1 O d 1 26 2.204892 1 O d 1 + 54 2.007268 2 H px 77 2.007268 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129193D+00 + MO Center= -1.3D-10, 1.3D-16, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154567 1 O f -1 42 -0.717117 1 O f -1 + 33 -0.434908 1 O f -3 13 -0.363886 1 O py + 29 0.363693 1 O d -1 55 0.258728 2 H py + 78 0.258728 3 H py 40 0.212977 1 O f -3 + 65 -0.189232 2 H d -2 88 0.189232 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.299934D+00 + MO Center= -1.1D-10, -2.3D-16, -1.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.295799 1 O s 36 0.932453 1 O f 0 + 14 -0.882488 1 O pz 48 -0.786234 2 H s + 71 -0.786234 3 H s 38 0.720166 1 O f 2 + 54 0.411452 2 H px 77 -0.411452 3 H px + 5 0.402353 1 O s 11 0.378513 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529850D+00 + MO Center= 4.9D-11, 8.4D-17, 1.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993923 1 O d -1 33 -0.952322 1 O f -3 + 19 -0.709709 1 O d -1 10 -0.673298 1 O py + 35 -0.439270 1 O f -1 29 -0.426362 1 O d -1 + 60 -0.392692 2 H d -2 83 0.392692 3 H d -2 + 52 0.347528 2 H py 75 0.347528 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.597035D+00 + MO Center= 7.3D-10, 6.3D-16, 6.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.553723 1 O py 19 1.001806 1 O d -1 + 55 -0.780344 2 H py 78 -0.780344 3 H py + 33 -0.745966 1 O f -3 24 -0.727232 1 O d -1 + 40 0.508495 1 O f -3 65 0.292370 2 H d -2 + 66 -0.292846 2 H d -1 88 -0.292370 3 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.673395D+00 + MO Center= 3.5D-10, 1.8D-16, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.321754 1 O d 0 20 -1.101143 1 O d 0 + 14 -1.058464 1 O pz 4 0.747012 1 O s + 56 0.544511 2 H pz 79 0.544511 3 H pz + 22 -0.474763 1 O d 2 11 -0.456682 1 O pz + 32 -0.458206 1 O d 2 54 0.415835 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.687480D+00 + MO Center= -3.5D-10, -4.1D-15, 3.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.989643 2 H s 71 -1.989643 3 H s + 9 -1.653999 1 O px 26 -1.080554 1 O d 1 + 39 1.021730 1 O f 3 54 -0.850455 2 H px + 77 -0.850455 3 H px 12 -0.814827 1 O px + 37 -0.715761 1 O f 1 31 -0.707065 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.691167D+00 + MO Center= -7.6D-10, 4.0D-15, 1.4D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.130364 1 O d -2 23 -1.044262 1 O d -2 + 55 0.964475 2 H py 78 -0.964475 3 H py + 41 0.637632 1 O f -2 34 -0.589483 1 O f -2 + 28 -0.429523 1 O d -2 65 -0.413638 2 H d -2 + 88 -0.413638 3 H d -2 58 0.281419 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.713480D+00 + MO Center= -4.4D-10, 3.4D-16, 1.0D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.218976 1 O d -2 34 -1.196808 1 O f -2 + 18 -0.570642 1 O d -2 52 -0.435164 2 H py + 75 0.435164 3 H py 60 0.427659 2 H d -2 + 83 0.427659 3 H d -2 61 -0.378316 2 H d -1 + 84 0.378316 3 H d -1 28 -0.360514 1 O d -2 + + Vector 88 Occ=0.000000D+00 E= 6.884904D+00 + MO Center= -3.8D-10, 3.0D-17, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.403222 1 O pz 38 0.897085 1 O f 2 + 2 0.891069 1 O s 4 -0.839343 1 O s + 48 0.786654 2 H s 71 0.786654 3 H s + 36 -0.713554 1 O f 0 1 0.667044 1 O s + 56 -0.653778 2 H pz 79 -0.653778 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.248997D+00 + MO Center= -2.8D-10, -5.1D-17, 5.2D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.918491 1 O s 27 1.913564 1 O d 2 + 25 -1.424186 1 O d 0 48 -1.314999 2 H s + 71 -1.314999 3 H s 22 -0.989261 1 O d 2 + 56 -0.927160 2 H pz 79 -0.927160 3 H pz + 47 -0.804157 2 H s 70 -0.804157 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.269962D+00 + MO Center= -2.3D-10, -4.8D-18, 1.6D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.119459 2 H s 71 3.119459 3 H s + 12 2.972720 1 O px 26 2.482699 1 O d 1 + 9 1.885193 1 O px 49 -1.316894 2 H s + 72 1.316894 3 H s 37 -1.074299 1 O f 1 + 47 -1.066716 2 H s 70 1.066716 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.098369D+00 + MO Center= -5.9D-11, 2.9D-17, -8.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.045839 2 H s 71 -5.045839 3 H s + 9 -3.931391 1 O px 12 -3.072272 1 O px + 54 -1.992770 2 H px 77 -1.992770 3 H px + 56 1.890874 2 H pz 79 -1.890874 3 H pz + 49 1.787880 2 H s 72 -1.787880 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.444497D+01 + MO Center= -2.4D-10, 1.5D-17, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.475359 1 O s 1 4.650328 1 O s + 4 3.787649 1 O s 11 -2.915835 1 O pz + 48 -2.768167 2 H s 71 -2.768167 3 H s + 3 -2.691343 1 O s 54 2.022259 2 H px + 77 -2.022259 3 H px 56 -1.787550 2 H pz + center of mass -------------- @@ -2033,9 +4901,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.277381946144 0.000000000000 0.000000000830 - 0.000000000000 6.502988860313 0.000000000000 - 0.000000000830 0.000000000000 4.225606914170 + 2.277381940555 0.000000000000 0.000000000820 + 0.000000000000 6.502988842145 0.000000000000 + 0.000000000820 0.000000000000 4.225606901590 Multipole analysis of the density --------------------------------- @@ -2049,15 +4917,18 @@ TDDFT h2o BP86/aug-cc-pVTZ 1 0 0 1 -0.711178 -0.359297 -0.359297 0.007416 2 2 0 0 -3.365545 -3.779172 -3.779172 4.192798 - 2 1 1 0 -0.000000 -0.000000 -0.000000 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 -5.847559 -2.923779 -2.923779 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.850198 -3.442887 -3.442887 2.035576 + 2 0 2 0 -5.847558 -2.923779 -2.923779 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.850197 -3.442887 -3.442887 2.035576 Line search: step= 1.00 grad=-7.7D-09 hess= 3.7D-09 energy= -76.466099 mode=accept new step= 1.00 predicted energy= -76.466099 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 @@ -2082,13 +4953,13 @@ TDDFT h2o BP86/aug-cc-pVTZ H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.0628555824 + Effective nuclear repulsion energy (a.u.) 9.0628555950 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000014 0.0000000000 0.0074162787 + -0.0000000014 0.0000000000 0.0074162722 NWChem DFT Module @@ -2111,7 +4982,7 @@ TDDFT h2o BP86/aug-cc-pVTZ The DFT is already converged - Total DFT energy = -76.466098792522 + Total DFT energy = -76.466098792521 General Information @@ -2129,9 +5000,9 @@ TDDFT h2o BP86/aug-cc-pVTZ This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2157,7 +5028,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 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. @@ -2169,11 +5040,11 @@ TDDFT h2o BP86/aug-cc-pVTZ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-09 @@ -2194,21 +5065,22 @@ TDDFT h2o BP86/aug-cc-pVTZ atom coordinates gradient x y z x y z - 1 O -0.000000 0.000000 0.226328 0.000000 0.000000 0.000006 - 2 H 1.447895 0.000000 -0.901604 0.000002 -0.000000 -0.000003 - 3 H -1.447895 0.000000 -0.901604 -0.000002 -0.000000 -0.000003 + 1 O -0.000000 0.000000 0.226328 0.000000 -0.000000 0.000006 + 2 H 1.447895 0.000000 -0.901604 0.000002 0.000000 -0.000003 + 3 H -1.447895 0.000000 -0.901604 -0.000002 0.000000 -0.000003 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.13 | + | CPU | 0.00 | 1.26 | ---------------------------------------- - | WALL | 0.00 | 0.20 | + | WALL | 0.00 | 1.72 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 39.4 +@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 18.7 ok ok ok ok @@ -2232,7 +5104,7 @@ TDDFT h2o BP86/aug-cc-pVTZ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 39.4 +@ 2 -76.46609879 -4.0D-09 0.00000 0.00000 0.00003 0.00008 18.7 ok ok ok ok @@ -2268,13 +5140,13 @@ TDDFT h2o BP86/aug-cc-pVTZ H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.0628555824 + Effective nuclear repulsion energy (a.u.) 9.0628555950 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000014 0.0000000000 0.0074162787 + -0.0000000014 0.0000000000 0.0074162722 Final and change from initial internal coordinates @@ -2319,7 +5191,7 @@ TDDFT h2o BP86/aug-cc-pVTZ - Task times cpu: 4.6s wall: 11.3s + Task times cpu: 11.5s wall: 18.6s NWChem Input Module @@ -2375,9 +5247,9 @@ TDDFT h2o BP86/aug-cc-pVTZ This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 1.00D-08 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 1.00D-08 XC Information -------------- @@ -2403,7 +5275,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 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. @@ -2415,51 +5287,51 @@ TDDFT h2o BP86/aug-cc-pVTZ Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 12.1 - Time prior to 1st pass: 12.1 + Time after variat. SCF: 18.9 + Time prior to 1st pass: 18.9 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411528200 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000479657 + Grid integrated density: 10.000000479655 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13066948 - Stack Space remaining (MW): 13.11 13106604 + Heap Space remaining (MW): 125.14 125136072 + Stack Space remaining (MW): 208.70 208703948 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660937338 -8.55D+01 5.94D-07 3.53D-09 12.2 - Grid integrated density: 10.000000479664 + d= 0,ls=0.0,diis 1 -76.4660937338 -8.55D+01 5.93D-07 3.51D-09 19.6 + Grid integrated density: 10.000000479663 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660937330 8.49D-10 3.53D-07 1.36D-08 12.3 - Grid integrated density: 10.000000479658 + d= 0,ls=0.0,diis 2 -76.4660937330 8.45D-10 3.52D-07 1.36D-08 20.0 + Grid integrated density: 10.000000479657 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660937341 -1.12D-09 1.68D-08 1.46D-11 12.4 + d= 0,ls=0.0,diis 3 -76.4660937341 -1.12D-09 1.68D-08 1.46D-11 20.7 - Total DFT energy = -76.466093734077 - One electron energy = -122.762568253735 - Coulomb energy = 46.545730200176 - Exchange-Corr. energy = -9.312111262870 - Nuclear repulsion energy = 9.062855582352 + Total DFT energy = -76.466093734074 + One electron energy = -122.762568267451 + Coulomb energy = 46.545730201365 + Exchange-Corr. energy = -9.312111262968 + Nuclear repulsion energy = 9.062855594981 - Numeric. integr. density = 10.000000479658 + Numeric. integr. density = 10.000000479657 - Total iterative time = 0.3s + Total iterative time = 1.8s @@ -2467,77 +5339,91 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878177D+01 - MO Center= -1.0D-10, -4.6D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= -1.0D-10, -1.4D-16, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974032 1 O s + 1 0.974032 1 O s 3 0.050586 1 O s Vector 2 Occ=2.000000D+00 E=-9.312562D-01 - MO Center= -2.0D-10, -5.8D-16, -8.4D-02, r^2= 5.0D-01 + MO Center= -2.0D-10, -2.5D-13, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482524 1 O s 4 0.280683 1 O s + 3 0.143208 1 O s 47 0.094586 2 H s + 70 0.094586 3 H s 11 -0.081983 1 O pz + 48 0.079097 2 H s 71 0.079097 3 H s + 8 -0.069687 1 O pz 5 0.033899 1 O s Vector 3 Occ=2.000000D+00 E=-4.837559D-01 - MO Center= 8.6D-11, 1.4D-16, -9.6D-02, r^2= 7.8D-01 + MO Center= 8.4D-11, 2.7D-13, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325127 1 O px 6 0.301018 1 O px 48 0.226259 2 H s 71 -0.226259 3 H s + 47 0.147376 2 H s 70 -0.147376 3 H s + 12 0.143820 1 O px 49 0.052506 2 H s + 72 -0.052506 3 H s 56 0.025023 2 H pz Vector 4 Occ=2.000000D+00 E=-3.468836D-01 - MO Center= -7.8D-11, -6.4D-16, 1.8D-01, r^2= 7.5D-01 + MO Center= -7.1D-11, -1.7D-13, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359429 1 O pz 4 0.345274 1 O s 8 0.320068 1 O pz 14 0.206033 1 O pz 2 0.200244 1 O s 48 -0.175438 2 H s - 71 -0.175438 3 H s + 71 -0.175438 3 H s 5 0.102011 1 O s + 47 -0.086700 2 H s 70 -0.086700 3 H s Vector 5 Occ=2.000000D+00 E=-2.695731D-01 - MO Center= -1.1D-10, 3.3D-16, 7.3D-02, r^2= 7.2D-01 + MO Center= -1.1D-10, 7.1D-13, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428225 1 O py 7 0.365057 1 O py - 13 0.324368 1 O py + 13 0.324368 1 O py 16 0.054602 1 O py + 55 0.031271 2 H py 78 0.031271 3 H py Vector 6 Occ=0.000000D+00 E=-3.237033D-02 - MO Center= 9.6D-10, 1.5D-14, -7.7D-01, r^2= 7.3D+00 + MO Center= 1.7D-09, 3.2D-10, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.481211 1 O s 50 -0.462923 2 H s 73 -0.462923 3 H s 4 0.366160 1 O s 49 -0.353826 2 H s 72 -0.353826 3 H s 14 -0.191714 1 O pz 2 0.150948 1 O s + 48 -0.144592 2 H s 71 -0.144592 3 H s Vector 7 Occ=0.000000D+00 E= 1.510148D-02 - MO Center= -2.8D-09, -3.0D-15, -7.7D-01, r^2= 1.5D+01 + MO Center= 1.4D-09, 5.0D-13, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.632882 2 H s 73 -2.632882 3 H s 49 0.804699 2 H s 72 -0.804699 3 H s 15 -0.645610 1 O px 12 -0.341913 1 O px 48 0.158909 2 H s 71 -0.158909 3 H s + 9 -0.127954 1 O px 59 0.102885 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.597078D-02 - MO Center= 1.1D-08, -2.6D-14, -6.6D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.597079D-02 + MO Center= 6.3D-09, 2.6D-09, -6.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.391161 1 O s 49 -2.124947 2 H s + 5 5.391160 1 O s 49 -2.124947 2 H s 72 -2.124947 3 H s 4 1.367597 1 O s 17 -1.132829 1 O pz 50 -1.022246 2 H s 73 -1.022246 3 H s 57 0.685980 2 H px 80 -0.685980 3 H px 59 -0.542549 2 H pz Vector 9 Occ=0.000000D+00 E= 9.419700D-02 - MO Center= 3.4D-11, -1.7D-14, 3.5D-01, r^2= 7.1D+00 + MO Center= 5.7D-11, -2.1D-09, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.494142 1 O py 58 -0.309468 2 H py - 81 -0.309468 3 H py + 81 -0.309468 3 H py 10 -0.144132 1 O py + 29 -0.135482 1 O d -1 7 -0.133815 1 O py + 13 -0.060910 1 O py 65 0.045053 2 H d -2 + 88 -0.045053 3 H d -2 66 -0.030784 2 H d -1 Vector 10 Occ=0.000000D+00 E= 9.887477D-02 - MO Center= -1.2D-08, 2.0D-14, 1.6D-01, r^2= 8.2D+00 + MO Center= 9.6D-09, -6.2D-10, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.460199 1 O pz 49 0.566946 2 H s @@ -2547,27 +5433,27 @@ TDDFT h2o BP86/aug-cc-pVTZ 80 -0.283661 3 H px 5 0.279495 1 O s Vector 11 Occ=0.000000D+00 E= 1.008174D-01 - MO Center= 3.0D-09, -1.6D-15, -8.2D-01, r^2= 1.1D+01 + MO Center= -1.7D-08, -7.5D-13, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.904889 2 H s 73 -2.904889 3 H s - 49 2.127309 2 H s 72 -2.127308 3 H s + 49 2.127308 2 H s 72 -2.127308 3 H s 15 -1.565622 1 O px 57 -0.924674 2 H px 80 -0.924674 3 H px 59 0.911474 2 H pz 82 -0.911474 3 H pz 12 -0.548486 1 O px Vector 12 Occ=0.000000D+00 E= 1.477617D-01 - MO Center= 4.9D-09, -9.5D-15, 6.4D-01, r^2= 8.7D+00 + MO Center= 1.9D-09, 1.6D-12, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.206202 1 O px 49 -2.833377 2 H s 72 2.833377 3 H s 50 -2.149292 2 H s 73 2.149292 3 H s 12 1.389797 1 O px 48 -0.940441 2 H s 71 0.940441 3 H s - 31 0.579443 1 O d 1 + 31 0.579443 1 O d 1 54 0.141870 2 H px Vector 13 Occ=0.000000D+00 E= 1.680150D-01 - MO Center= 5.0D-09, 5.7D-15, -1.8D-01, r^2= 6.2D+00 + MO Center= -1.1D-10, 6.5D-11, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.438568 1 O s 49 -1.647301 2 H s @@ -2577,57 +5463,57 @@ TDDFT h2o BP86/aug-cc-pVTZ 4 0.442651 1 O s 30 -0.424052 1 O d 0 Vector 14 Occ=0.000000D+00 E= 1.910788D-01 - MO Center= 6.8D-10, 1.6D-14, -5.0D-01, r^2= 5.9D+00 + MO Center= 3.9D-10, -6.2D-13, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.582359 2 H py 81 -1.582359 3 H py 28 -0.471841 1 O d -2 55 0.230555 2 H py 78 -0.230555 3 H py 65 -0.185192 2 H d -2 88 -0.185192 3 H d -2 66 0.167066 2 H d -1 - 89 -0.167066 3 H d -1 + 89 -0.167066 3 H d -1 41 0.072128 1 O f -2 Vector 15 Occ=0.000000D+00 E= 2.138581D-01 - MO Center= -8.3D-10, -3.2D-14, -2.7D-01, r^2= 6.4D+00 + MO Center= -4.6D-10, 4.3D-09, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.984210 1 O py 58 -1.722278 2 H py 81 -1.722278 3 H py 13 1.488936 1 O py 29 -0.395482 1 O d -1 55 -0.271923 2 H py 78 -0.271923 3 H py 65 0.247015 2 H d -2 - 88 -0.247015 3 H d -2 + 88 -0.247015 3 H d -2 66 -0.132558 2 H d -1 Vector 16 Occ=0.000000D+00 E= 2.157187D-01 - MO Center= -6.8D-09, 3.3D-14, 2.3D-01, r^2= 6.8D+00 + MO Center= -2.3D-09, -4.5D-09, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579706 1 O s 49 -3.853530 2 H s + 5 7.579705 1 O s 49 -3.853530 2 H s 72 -3.853530 3 H s 17 -2.513447 1 O pz 14 -2.002370 1 O pz 4 1.474079 1 O s 48 -1.078348 2 H s 71 -1.078348 3 H s 59 0.634257 2 H pz 82 0.634257 3 H pz Vector 17 Occ=0.000000D+00 E= 3.080011D-01 - MO Center= -7.8D-08, -2.4D-15, -3.1D-01, r^2= 8.0D+00 + MO Center= -3.6D-10, 7.3D-14, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 4.030250 2 H px 80 4.030250 3 H px - 15 -3.421354 1 O px 49 -3.158399 2 H s + 15 -3.421354 1 O px 49 -3.158400 2 H s 72 3.158400 3 H s 59 1.763740 2 H pz - 82 -1.763739 3 H pz 12 -1.198840 1 O px - 50 0.836049 2 H s 73 -0.836048 3 H s + 82 -1.763740 3 H pz 12 -1.198840 1 O px + 50 0.836048 2 H s 73 -0.836048 3 H s Vector 18 Occ=0.000000D+00 E= 3.127834D-01 - MO Center= 1.2D-07, -1.7D-15, -8.2D-01, r^2= 8.0D+00 + MO Center= 4.3D-08, 1.3D-11, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.719631 1 O s 49 -4.883703 2 H s + 5 8.719631 1 O s 49 -4.883702 2 H s 72 -4.883702 3 H s 4 4.138448 1 O s - 57 2.086515 2 H px 80 -2.086513 3 H px + 57 2.086514 2 H px 80 -2.086514 3 H px 59 -1.791191 2 H pz 82 -1.791191 3 H pz 50 -0.752107 2 H s 73 -0.752107 3 H s Vector 19 Occ=0.000000D+00 E= 3.248087D-01 - MO Center= -4.3D-08, -2.6D-16, -9.0D-01, r^2= 7.4D+00 + MO Center= -4.3D-08, 1.2D-13, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 7.815974 2 H s 72 -7.815974 3 H s @@ -2637,17 +5523,17 @@ TDDFT h2o BP86/aug-cc-pVTZ 15 -1.957433 1 O px 12 -1.657859 1 O px Vector 20 Occ=0.000000D+00 E= 4.552488D-01 - MO Center= 1.2D-08, -2.6D-15, 2.2D-01, r^2= 6.2D+00 + MO Center= -5.6D-11, 2.7D-12, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.670668 2 H s 72 -9.670668 3 H s + 49 9.670669 2 H s 72 -9.670668 3 H s 12 -3.628129 1 O px 15 -3.030737 1 O px 57 -2.461541 2 H px 80 -2.461541 3 H px 31 -1.960929 1 O d 1 48 1.921420 2 H s 71 -1.921420 3 H s 50 1.499668 2 H s Vector 21 Occ=0.000000D+00 E= 4.950341D-01 - MO Center= -5.2D-09, -1.0D-15, -6.4D-01, r^2= 4.1D+00 + MO Center= 1.1D-09, 5.9D-11, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.945922 1 O s 49 -4.428551 2 H s @@ -2657,7 +5543,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 30 -0.898820 1 O d 0 14 0.868072 1 O pz Vector 22 Occ=0.000000D+00 E= 5.450711D-01 - MO Center= -4.0D-09, -2.7D-15, 2.9D-01, r^2= 4.2D+00 + MO Center= -1.6D-10, 1.4D-11, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.134074 1 O s 49 -1.987825 2 H s @@ -2666,6 +5552,706 @@ TDDFT h2o BP86/aug-cc-pVTZ 59 1.012000 2 H pz 82 1.012000 3 H pz 4 0.987507 1 O s 57 0.610791 2 H px + Vector 23 Occ=0.000000D+00 E= 5.663570D-01 + MO Center= 2.3D-11, -3.2D-10, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.540548 1 O py 13 1.350235 1 O py + 29 -1.348962 1 O d -1 58 -1.344440 2 H py + 81 -1.344440 3 H py 66 -0.381713 2 H d -1 + 89 -0.381713 3 H d -1 55 -0.315348 2 H py + 78 -0.315348 3 H py 65 0.193149 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681902D-01 + MO Center= -6.8D-11, -5.1D-12, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936794 1 O d -2 58 -1.709016 2 H py + 81 1.709016 3 H py 65 0.575685 2 H d -2 + 88 0.575685 3 H d -2 55 -0.491310 2 H py + 78 0.491310 3 H py 66 -0.415357 2 H d -1 + 89 0.415357 3 H d -1 41 -0.216469 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.584323D-01 + MO Center= -1.5D-10, -3.6D-12, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.458082 1 O s 48 2.227682 2 H s + 71 2.227682 3 H s 49 -2.047775 2 H s + 72 -2.047775 3 H s 4 -1.319298 1 O s + 32 -1.244867 1 O d 2 17 -0.672969 1 O pz + 30 0.657339 1 O d 0 57 0.640828 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.874677D-01 + MO Center= -1.5D-10, 2.6D-10, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.964193 1 O py 58 -1.530780 2 H py + 81 -1.530780 3 H py 29 -1.298598 1 O d -1 + 65 0.961357 2 H d -2 88 -0.961357 3 H d -2 + 16 0.833331 1 O py 55 -0.585164 2 H py + 78 -0.585164 3 H py 10 -0.440985 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.024579D-01 + MO Center= -1.1D-09, -1.4D-10, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.816624 1 O s 4 8.765427 1 O s + 14 -6.366594 1 O pz 49 -5.748884 2 H s + 72 -5.748884 3 H s 48 -4.427744 2 H s + 71 -4.427744 3 H s 54 1.468810 2 H px + 77 -1.468810 3 H px 17 -1.300121 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.375589D-01 + MO Center= -6.5D-12, 1.8D-11, -4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257758 1 O py 29 0.757609 1 O d -1 + 66 -0.648647 2 H d -1 89 -0.648647 3 H d -1 + 10 -0.379236 1 O py 65 -0.359898 2 H d -2 + 88 0.359898 3 H d -2 58 -0.298398 2 H py + 81 -0.298398 3 H py 7 -0.151486 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.381108D-01 + MO Center= 4.3D-10, -1.1D-12, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.137734 2 H s 71 -2.137734 3 H s + 49 -2.077671 2 H s 72 2.077671 3 H s + 31 -1.709803 1 O d 1 12 -0.954380 1 O px + 59 -0.733408 2 H pz 82 0.733408 3 H pz + 57 0.447074 2 H px 80 0.447074 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.688601D-01 + MO Center= 5.2D-10, -1.3D-11, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911586 2 H d -1 89 -0.911586 3 H d -1 + 58 0.637335 2 H py 81 -0.637334 3 H py + 65 -0.462596 2 H d -2 88 -0.462596 3 H d -2 + 28 -0.195818 1 O d -2 23 -0.112060 1 O d -2 + 41 0.038582 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.899297D-01 + MO Center= 4.7D-10, 6.2D-12, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.792066 1 O px 15 3.196470 1 O px + 49 -3.078064 2 H s 72 3.078064 3 H s + 59 -2.809512 2 H pz 82 2.809512 3 H pz + 48 -2.128728 2 H s 71 2.128728 3 H s + 57 -1.490912 2 H px 80 -1.490912 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.938874D-01 + MO Center= 2.6D-10, 1.5D-11, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.243248 1 O s 49 -2.631197 2 H s + 72 -2.631197 3 H s 48 2.217216 2 H s + 71 2.217216 3 H s 32 -1.672833 1 O d 2 + 30 -1.100682 1 O d 0 57 1.041266 2 H px + 80 -1.041266 3 H px 14 0.902112 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.580178D-01 + MO Center= 2.6D-08, 2.2D-11, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.700992 1 O s 5 4.874101 1 O s + 49 -4.271757 2 H s 72 -4.271757 3 H s + 59 -1.926456 2 H pz 82 -1.926456 3 H pz + 57 1.863878 2 H px 80 -1.863878 3 H px + 14 1.245611 1 O pz 68 -1.107725 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.648266D-01 + MO Center= -2.7D-08, -4.5D-13, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.874701 2 H s 72 -7.874701 3 H s + 57 -3.862825 2 H px 80 -3.862825 3 H px + 31 2.137077 1 O d 1 48 -1.792230 2 H s + 71 1.792230 3 H s 12 1.326462 1 O px + 69 1.283527 2 H d 2 92 -1.283527 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.855442D-01 + MO Center= -2.0D-10, -2.9D-11, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.799168 2 H d -1 89 0.799168 3 H d -1 + 29 -0.688931 1 O d -1 13 -0.555372 1 O py + 65 -0.498934 2 H d -2 88 0.498934 3 H d -2 + 58 0.463697 2 H py 81 0.463697 3 H py + 10 -0.420314 1 O py 16 -0.397472 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.728070D-01 + MO Center= -4.7D-11, 2.7D-13, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.661595 1 O d 1 48 -1.453656 2 H s + 71 1.453656 3 H s 49 1.406797 2 H s + 72 -1.406797 3 H s 68 -1.035504 2 H d 1 + 91 -1.035504 3 H d 1 67 0.969358 2 H d 0 + 90 -0.969358 3 H d 0 12 -0.480362 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.019454D+00 + MO Center= 5.8D-10, -9.5D-15, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.461304 1 O s 48 -1.165603 2 H s + 71 -1.165603 3 H s 69 1.020554 2 H d 2 + 92 1.020554 3 H d 2 5 0.826741 1 O s + 67 -0.828907 2 H d 0 90 -0.828907 3 H d 0 + 57 -0.633887 2 H px 80 0.633887 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.032002D+00 + MO Center= -1.2D-10, -9.1D-12, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.332976 2 H d -2 88 -1.332976 3 H d -2 + 28 1.243545 1 O d -2 66 -0.675544 2 H d -1 + 89 0.675544 3 H d -1 58 0.423500 2 H py + 81 -0.423500 3 H py 55 -0.094641 2 H py + 78 0.094641 3 H py 23 -0.066968 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083803D+00 + MO Center= -3.9D-10, 8.8D-12, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.685872 1 O px 49 -10.662404 2 H s + 72 10.662404 3 H s 48 -8.576374 2 H s + 71 8.576374 3 H s 31 4.915768 1 O d 1 + 57 2.608583 2 H px 80 2.608583 3 H px + 15 2.241861 1 O px 54 1.670649 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288363D+00 + MO Center= 1.3D-09, -3.6D-12, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.742531 1 O d -2 55 -2.171045 2 H py + 78 2.171045 3 H py 58 -1.306315 2 H py + 81 1.306315 3 H py 66 -1.037453 2 H d -1 + 89 1.037453 3 H d -1 65 0.859289 2 H d -2 + 88 0.859289 3 H d -2 41 -0.319247 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319728D+00 + MO Center= -4.8D-11, 9.3D-12, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.084709 1 O pz 30 -2.706819 1 O d 0 + 4 2.380202 1 O s 56 -2.125143 2 H pz + 79 -2.125143 3 H pz 32 2.033838 1 O d 2 + 5 1.880328 1 O s 49 -1.480285 2 H s + 72 -1.480285 3 H s 59 -1.225618 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.343507D+00 + MO Center= -1.4D-09, -2.4D-11, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.165573 1 O py 55 -2.207740 2 H py + 78 -2.207740 3 H py 29 -2.089992 1 O d -1 + 58 -1.388589 2 H py 81 -1.388589 3 H py + 65 1.123004 2 H d -2 88 -1.123004 3 H d -2 + 16 0.859407 1 O py 66 -0.802718 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.530437D+00 + MO Center= -1.4D-10, 6.5D-12, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.303116 1 O s 5 9.546453 1 O s + 49 -6.901845 2 H s 72 -6.901845 3 H s + 14 -6.215921 1 O pz 48 -5.804821 2 H s + 71 -5.804821 3 H s 54 2.814609 2 H px + 77 -2.814609 3 H px 17 -1.522799 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.576311D+00 + MO Center= 8.3D-11, -4.5D-13, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.491533 1 O px 48 -3.967049 2 H s + 71 3.967049 3 H s 49 -2.843136 2 H s + 72 2.843136 3 H s 56 -2.544065 2 H pz + 79 2.544065 3 H pz 15 2.087477 1 O px + 59 -2.077418 2 H pz 82 2.077418 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.679397D+00 + MO Center= 2.3D-09, 2.8D-12, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.219825 2 H s 72 -4.219825 3 H s + 12 4.074725 1 O px 48 -2.544391 2 H s + 71 2.544391 3 H s 31 2.031307 1 O d 1 + 57 -1.951176 2 H px 80 -1.951176 3 H px + 54 -1.694167 2 H px 77 -1.694167 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.797197D+00 + MO Center= -1.9D-09, -8.2D-13, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.349308 2 H s 72 -1.349308 3 H s + 5 1.313798 1 O s 14 1.120712 1 O pz + 2 0.913481 1 O s 48 0.807564 2 H s + 71 0.807564 3 H s 4 0.796723 1 O s + 68 -0.709341 2 H d 1 91 0.709341 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.928085D+00 + MO Center= -3.2D-10, -2.2D-12, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990394 1 O d -1 40 0.727197 1 O f -3 + 29 -0.626245 1 O d -1 16 0.361300 1 O py + 65 -0.281474 2 H d -2 88 0.281474 3 H d -2 + 13 -0.205273 1 O py 58 -0.204405 2 H py + 81 -0.204405 3 H py 66 0.082694 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982223D+00 + MO Center= 1.5D-10, -3.3D-13, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.893185 1 O f -2 23 0.874747 1 O d -2 + 28 -0.850646 1 O d -2 65 0.258801 2 H d -2 + 88 0.258801 3 H d -2 66 -0.214280 2 H d -1 + 89 0.214280 3 H d -1 58 0.151488 2 H py + 81 -0.151488 3 H py 55 0.132549 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007470D+00 + MO Center= -3.8D-11, -2.9D-12, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.904600 1 O s 48 -6.299669 2 H s + 71 -6.299669 3 H s 14 -4.452274 1 O pz + 5 1.740361 1 O s 54 1.250191 2 H px + 77 -1.250191 3 H px 32 1.160264 1 O d 2 + 56 -1.145668 2 H pz 79 -1.145668 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060991D+00 + MO Center= -4.8D-10, 5.9D-12, 2.1D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.599909 1 O s 5 4.757499 1 O s + 49 -3.898572 2 H s 72 -3.898572 3 H s + 14 -3.294359 1 O pz 48 -2.987140 2 H s + 71 -2.987140 3 H s 54 2.288163 2 H px + 77 -2.288163 3 H px 57 1.273793 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.105685D+00 + MO Center= -8.3D-11, 2.3D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.292073 1 O f -1 29 -1.097924 1 O d -1 + 13 0.831705 1 O py 55 -0.509153 2 H py + 78 -0.509153 3 H py 65 0.382334 2 H d -2 + 88 -0.382334 3 H d -2 66 0.378223 2 H d -1 + 89 0.378223 3 H d -1 40 -0.202053 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116038D+00 + MO Center= 8.4D-10, -7.4D-13, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.089413 2 H s 72 -4.089413 3 H s + 31 1.979508 1 O d 1 54 -1.771305 2 H px + 77 -1.771305 3 H px 57 -1.675410 2 H px + 80 -1.675410 3 H px 9 -1.221887 1 O px + 56 1.179957 2 H pz 79 -1.179957 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.158616D+00 + MO Center= -1.3D-09, -3.2D-12, 8.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.064116 1 O s 48 -8.220129 2 H s + 71 -8.220129 3 H s 14 -5.769836 1 O pz + 32 2.092311 1 O d 2 5 1.851735 1 O s + 54 1.645753 2 H px 77 -1.645753 3 H px + 56 -1.190286 2 H pz 79 -1.190286 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.367652D+00 + MO Center= -1.7D-10, 3.1D-12, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.605101 1 O px 48 -11.535044 2 H s + 71 11.535044 3 H s 49 -8.248260 2 H s + 72 8.248260 3 H s 31 4.062212 1 O d 1 + 56 -2.457653 2 H pz 79 2.457653 3 H pz + 54 2.215605 2 H px 77 2.215605 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.374406D+00 + MO Center= -5.5D-11, 1.5D-12, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.757540 1 O py 55 -2.412608 2 H py + 78 -2.412608 3 H py 40 1.487709 1 O f -3 + 29 -1.323330 1 O d -1 24 -1.067422 1 O d -1 + 58 -0.930507 2 H py 81 -0.930507 3 H py + 65 0.757385 2 H d -2 88 -0.757385 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.413302D+00 + MO Center= 1.1D-10, 6.9D-14, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.771938 1 O s 14 2.783425 1 O pz + 56 -2.368545 2 H pz 79 -2.368545 3 H pz + 30 -1.694049 1 O d 0 48 -1.193504 2 H s + 71 -1.193504 3 H s 25 -1.154328 1 O d 0 + 27 1.035740 1 O d 2 59 -0.964296 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.505171D+00 + MO Center= -2.3D-10, 6.1D-13, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.421499 2 H s 71 -4.421499 3 H s + 54 -2.689104 2 H px 77 -2.689104 3 H px + 31 -2.164066 1 O d 1 44 1.895704 1 O f 1 + 49 1.301586 2 H s 72 -1.301586 3 H s + 67 -1.118946 2 H d 0 90 1.118946 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549491D+00 + MO Center= 4.4D-11, 2.3D-12, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.668726 2 H py 78 -2.668726 3 H py + 28 -1.969154 1 O d -2 41 1.698670 1 O f -2 + 23 -1.344261 1 O d -2 65 -0.921450 2 H d -2 + 88 -0.921450 3 H d -2 58 0.900053 2 H py + 81 -0.900053 3 H py 66 0.721538 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.228949D+00 + MO Center= 1.9D-09, 3.4D-12, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.922995 2 H s 71 -1.922995 3 H s + 12 -1.575942 1 O px 49 -1.075848 2 H s + 72 1.075848 3 H s 47 -0.952664 2 H s + 70 0.952664 3 H s 56 0.782125 2 H pz + 79 -0.782125 3 H pz 44 -0.706800 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.319968D+00 + MO Center= -1.7D-09, -2.2D-14, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.893450 1 O s 49 -1.163360 2 H s + 72 -1.163360 3 H s 47 -1.005993 2 H s + 70 -1.005993 3 H s 45 -0.855392 1 O f 2 + 32 0.736459 1 O d 2 30 -0.718247 1 O d 0 + 43 0.581376 1 O f 0 56 -0.543696 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.541401D+00 + MO Center= -2.8D-10, -8.4D-13, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006789 1 O py 7 0.999588 1 O py + 61 -0.339089 2 H d -1 84 -0.339089 3 H d -1 + 60 0.321101 2 H d -2 83 -0.321101 3 H d -2 + 65 -0.282633 2 H d -2 88 0.282633 3 H d -2 + 16 -0.246759 1 O py 66 0.241211 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.641253D+00 + MO Center= 4.9D-10, -5.6D-13, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.626492 2 H d -1 84 -0.626492 3 H d -1 + 60 0.448281 2 H d -2 83 0.448281 3 H d -2 + 65 -0.415693 2 H d -2 88 -0.415693 3 H d -2 + 52 -0.298314 2 H py 75 0.298314 3 H py + 66 -0.270505 2 H d -1 89 0.270505 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.791951D+00 + MO Center= 1.8D-09, 1.7D-12, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.269896 1 O s 14 -1.831102 1 O pz + 48 -1.159205 2 H s 71 -1.159205 3 H s + 54 1.101831 2 H px 77 -1.101831 3 H px + 5 1.005707 1 O s 30 0.862793 1 O d 0 + 49 -0.750951 2 H s 72 -0.750951 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.865079D+00 + MO Center= -1.5D-09, -2.7D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.734166 1 O px 48 -1.902845 2 H s + 71 1.902845 3 H s 31 1.439955 1 O d 1 + 54 -1.144406 2 H px 77 -1.144406 3 H px + 57 -0.943522 2 H px 80 -0.943522 3 H px + 49 0.896840 2 H s 72 -0.896840 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.910359D+00 + MO Center= 3.6D-10, -4.4D-12, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.667570 1 O py 55 -1.094842 2 H py + 78 -1.094842 3 H py 29 -0.693968 1 O d -1 + 52 0.624841 2 H py 75 0.624841 3 H py + 60 0.554208 2 H d -2 83 -0.554208 3 H d -2 + 42 0.537510 1 O f -1 61 0.458057 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990299D+00 + MO Center= -1.3D-09, 2.2D-12, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.647635 2 H py 78 -1.647635 3 H py + 28 -1.222933 1 O d -2 52 -0.881627 2 H py + 75 0.881627 3 H py 66 0.497822 2 H d -1 + 89 -0.497822 3 H d -1 60 -0.475137 2 H d -2 + 83 -0.475137 3 H d -2 23 -0.296549 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001653D+00 + MO Center= 7.0D-10, 2.3D-11, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.125721 1 O py 55 -1.520881 2 H py + 78 -1.520881 3 H py 29 -0.844919 1 O d -1 + 52 0.743098 2 H py 75 0.743098 3 H py + 61 -0.599778 2 H d -1 84 -0.599778 3 H d -1 + 10 0.475502 1 O py 65 0.451293 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009790D+00 + MO Center= -7.6D-10, -1.9D-11, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.869565 1 O s 56 -2.341792 2 H pz + 79 -2.341792 3 H pz 14 1.587939 1 O pz + 30 -1.500023 1 O d 0 48 -1.311042 2 H s + 71 -1.311042 3 H s 5 1.260404 1 O s + 49 -1.159415 2 H s 72 -1.159415 3 H s + + Vector 69 Occ=0.000000D+00 E= 4.063636D+00 + MO Center= 1.1D-09, -2.0D-14, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.022298 1 O px 48 -3.342041 2 H s + 71 3.342041 3 H s 49 -2.587333 2 H s + 72 2.587333 3 H s 56 -2.013556 2 H pz + 79 2.013556 3 H pz 9 1.356311 1 O px + 59 -0.954403 2 H pz 82 0.954403 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.202598D+00 + MO Center= 1.6D-10, -8.9D-13, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.493023 1 O s 5 4.567791 1 O s + 48 -3.980459 2 H s 71 -3.980459 3 H s + 49 -3.741268 2 H s 72 -3.741268 3 H s + 14 -3.053706 1 O pz 54 2.548098 2 H px + 77 -2.548098 3 H px 11 -1.975367 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.339369D+00 + MO Center= 8.2D-11, 1.6D-12, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.807046 1 O px 48 -3.009850 2 H s + 71 3.009850 3 H s 31 1.611712 1 O d 1 + 56 -0.832706 2 H pz 79 0.832706 3 H pz + 54 -0.826789 2 H px 77 -0.826789 3 H px + 51 0.747824 2 H px 74 0.747824 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.694905D+00 + MO Center= 1.2D-09, -7.2D-13, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.735472 1 O d -2 55 -1.645457 2 H py + 78 1.645457 3 H py 41 -1.325567 1 O f -2 + 28 0.855443 1 O d -2 60 0.853400 2 H d -2 + 83 0.853400 3 H d -2 61 -0.768191 2 H d -1 + 84 0.768191 3 H d -1 52 -0.397085 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.731709D+00 + MO Center= 3.0D-09, 1.8D-12, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.367714 2 H s 71 -5.367714 3 H s + 54 -3.771192 2 H px 77 -3.771192 3 H px + 49 3.579029 2 H s 72 -3.579029 3 H s + 9 -2.661203 1 O px 12 -2.255178 1 O px + 26 -1.524974 1 O d 1 57 -1.190707 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.787938D+00 + MO Center= -2.8D-10, -1.8D-13, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.163478 1 O px 49 -3.062331 2 H s + 72 3.062331 3 H s 56 -2.823478 2 H pz + 79 2.823478 3 H pz 48 -2.661065 2 H s + 71 2.661065 3 H s 9 2.270994 1 O px + 44 1.740745 1 O f 1 62 -0.922146 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.799819D+00 + MO Center= -2.8D-09, 1.4D-13, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.422380 1 O s 48 -3.434730 2 H s + 71 -3.434730 3 H s 5 2.059609 1 O s + 54 1.935278 2 H px 77 -1.935278 3 H px + 49 -1.727369 2 H s 72 -1.727369 3 H s + 14 -1.666960 1 O pz 11 -1.451031 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.997132D+00 + MO Center= -1.2D-09, -1.1D-12, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.800109 1 O py 13 1.786040 1 O py + 55 -1.571107 2 H py 78 -1.571107 3 H py + 24 -1.168050 1 O d -1 40 0.891883 1 O f -3 + 60 0.870576 2 H d -2 83 -0.870576 3 H d -2 + 7 -0.732755 1 O py 29 -0.690765 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.170469D+00 + MO Center= -1.7D-10, -4.8D-13, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.749079 1 O s 48 -6.307605 2 H s + 71 -6.307605 3 H s 14 -3.549278 1 O pz + 27 1.980434 1 O d 2 5 1.956329 1 O s + 56 -1.829567 2 H pz 79 -1.829567 3 H pz + 11 -1.546434 1 O pz 32 1.456241 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.608353D+00 + MO Center= -3.1D-10, 1.2D-12, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.956131 1 O s 48 -5.893430 2 H s + 71 -5.893430 3 H s 14 -4.648500 1 O pz + 11 -3.004021 1 O pz 54 2.000762 2 H px + 77 -2.000762 3 H px 5 1.974270 1 O s + 25 1.234776 1 O d 0 49 -1.197980 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.950848D+00 + MO Center= -3.8D-11, -1.1D-12, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.378616 2 H s 71 8.378616 3 H s + 12 7.930180 1 O px 49 -4.140132 2 H s + 72 4.140132 3 H s 9 3.414012 1 O px + 31 2.621262 1 O d 1 26 2.204891 1 O d 1 + 54 2.007263 2 H px 77 2.007263 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129189D+00 + MO Center= -1.3D-10, -2.0D-13, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154566 1 O f -1 42 -0.717118 1 O f -1 + 33 -0.434908 1 O f -3 13 -0.363892 1 O py + 29 0.363694 1 O d -1 55 0.258732 2 H py + 78 0.258732 3 H py 40 0.212975 1 O f -3 + 65 -0.189234 2 H d -2 88 0.189234 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.299929D+00 + MO Center= -8.2D-11, -1.1D-12, -1.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.295804 1 O s 36 0.932452 1 O f 0 + 14 -0.882489 1 O pz 48 -0.786236 2 H s + 71 -0.786236 3 H s 38 0.720166 1 O f 2 + 54 0.411454 2 H px 77 -0.411454 3 H px + 5 0.402354 1 O s 11 0.378512 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529845D+00 + MO Center= 4.8D-11, -6.4D-13, 1.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993936 1 O d -1 33 -0.952308 1 O f -3 + 19 -0.709726 1 O d -1 10 -0.673296 1 O py + 35 -0.439270 1 O f -1 29 -0.426360 1 O d -1 + 60 -0.392690 2 H d -2 83 0.392690 3 H d -2 + 52 0.347524 2 H py 75 0.347524 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.597027D+00 + MO Center= 7.4D-10, 2.9D-13, 6.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.553727 1 O py 19 1.001792 1 O d -1 + 55 -0.780342 2 H py 78 -0.780342 3 H py + 33 -0.745984 1 O f -3 24 -0.727213 1 O d -1 + 40 0.508499 1 O f -3 65 0.292370 2 H d -2 + 66 -0.292847 2 H d -1 88 -0.292370 3 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.673388D+00 + MO Center= 1.6D-10, 4.8D-14, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.321758 1 O d 0 20 -1.101143 1 O d 0 + 14 -1.058468 1 O pz 4 0.747021 1 O s + 56 0.544511 2 H pz 79 0.544511 3 H pz + 22 -0.474764 1 O d 2 11 -0.456685 1 O pz + 32 -0.458207 1 O d 2 54 0.415839 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.687476D+00 + MO Center= -2.8D-10, 4.0D-11, 3.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.989634 2 H s 71 -1.989634 3 H s + 9 -1.653995 1 O px 26 -1.080548 1 O d 1 + 39 1.021730 1 O f 3 54 -0.850454 2 H px + 77 -0.850454 3 H px 12 -0.814816 1 O px + 37 -0.715762 1 O f 1 31 -0.707063 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.691162D+00 + MO Center= -7.7D-10, -4.3D-11, 1.4D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.130392 1 O d -2 23 -1.044323 1 O d -2 + 55 0.964484 2 H py 78 -0.964484 3 H py + 41 0.637624 1 O f -2 34 -0.589424 1 O f -2 + 28 -0.429506 1 O d -2 65 -0.413639 2 H d -2 + 88 -0.413639 3 H d -2 58 0.281411 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.713473D+00 + MO Center= -4.4D-10, 4.1D-12, 1.0D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.218925 1 O d -2 34 -1.196837 1 O f -2 + 18 -0.570586 1 O d -2 52 -0.435170 2 H py + 75 0.435170 3 H py 60 0.427663 2 H d -2 + 83 0.427663 3 H d -2 61 -0.378316 2 H d -1 + 84 0.378316 3 H d -1 28 -0.360535 1 O d -2 + + Vector 88 Occ=0.000000D+00 E= 6.884897D+00 + MO Center= -4.6D-10, 3.2D-13, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.403221 1 O pz 38 0.897085 1 O f 2 + 2 0.891066 1 O s 4 -0.839325 1 O s + 48 0.786645 2 H s 71 0.786645 3 H s + 36 -0.713554 1 O f 0 1 0.667042 1 O s + 56 -0.653783 2 H pz 79 -0.653783 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.248992D+00 + MO Center= 9.9D-10, -3.6D-13, 5.2D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.918507 1 O s 27 1.913567 1 O d 2 + 25 -1.424186 1 O d 0 48 -1.315008 2 H s + 71 -1.315008 3 H s 22 -0.989260 1 O d 2 + 56 -0.927160 2 H pz 79 -0.927160 3 H pz + 47 -0.804159 2 H s 70 -0.804159 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.269961D+00 + MO Center= -1.3D-09, 2.5D-13, 1.6D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.119460 2 H s 71 3.119460 3 H s + 12 2.972716 1 O px 26 2.482700 1 O d 1 + 9 1.885198 1 O px 49 -1.316889 2 H s + 72 1.316889 3 H s 37 -1.074299 1 O f 1 + 47 -1.066717 2 H s 70 1.066717 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.098358D+00 + MO Center= 7.8D-11, 5.8D-13, -8.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.045833 2 H s 71 -5.045833 3 H s + 9 -3.931388 1 O px 12 -3.072266 1 O px + 54 -1.992768 2 H px 77 -1.992768 3 H px + 56 1.890874 2 H pz 79 -1.890874 3 H pz + 49 1.787870 2 H s 72 -1.787870 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.444496D+01 + MO Center= -3.1D-10, 3.5D-14, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.475359 1 O s 1 4.650328 1 O s + 4 3.787649 1 O s 11 -2.915835 1 O pz + 48 -2.768168 2 H s 71 -2.768168 3 H s + 3 -2.691343 1 O s 54 2.022259 2 H px + 77 -2.022259 3 H px 56 -1.787550 2 H pz + center of mass -------------- @@ -2673,9 +6259,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.277381946144 0.000000000000 0.000000000830 - 0.000000000000 6.502988860313 0.000000000000 - 0.000000000830 0.000000000000 4.225606914170 + 2.277381940555 0.000000000000 0.000000000820 + 0.000000000000 6.502988842145 0.000000000000 + 0.000000000820 0.000000000000 4.225606901590 Multipole analysis of the density --------------------------------- @@ -2685,7 +6271,7 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.711192 -0.359304 -0.359304 0.007416 2 2 0 0 -3.365482 -3.779140 -3.779140 4.192798 @@ -2696,18 +6282,18 @@ TDDFT h2o BP86/aug-cc-pVTZ 2 0 0 2 -4.850140 -3.442858 -3.442858 2.035576 - HESSIAN: the one electron contributions are done in 0.2s + HESSIAN: the one electron contributions are done in 0.1s - HESSIAN: 2-el 1st deriv. term done in 0.3s + HESSIAN: 2-el 1st deriv. term done in 2.8s - HESSIAN: 2-el 2nd deriv. term done in 1.0s + HESSIAN: 2-el 2nd deriv. term done in 9.5s stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_4.hess stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_4.fd_ddipole - HESSIAN: the two electron contributions are done in 2.3s + HESSIAN: the two electron contributions are done in 17.5s NWChem CPHF Module ------------------ @@ -2723,9 +6309,9 @@ TDDFT h2o BP86/aug-cc-pVTZ max iterations = 50 max subspace = 90 - Grid integrated density: 10.000000479659 + Grid integrated density: 10.000000479657 Requested integration accuracy: 0.10E-13 - SCF residual: 1.247601476070450E-006 + SCF residual: 1.247888017177427E-006 Iterative solution of linear equations @@ -2734,15 +6320,15 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 43.7 + Start time 43.0 iter nsub residual time ---- ------ -------- --------- - 1 9 1.46D-01 44.1 - 2 18 7.72D-02 44.5 - 3 27 1.25D-03 44.9 - 4 36 6.19D-05 45.2 + 1 9 1.46D-01 47.0 + 2 18 7.72D-02 50.4 + 3 27 1.25D-03 54.5 + 4 36 6.19D-05 58.3 HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./h2o_raman_4.hess stpr_wrt_fd_dipole: overwrite of existing file./h2o_raman_4.fd_ddipole @@ -2765,7 +6351,7 @@ Iterative solution of linear equations Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = -0.6306 [ -3.0288] - d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = 0.3153 [ 1.5143] d_dipole_y/ = 0.0000 [ 0.0000] @@ -2789,19 +6375,19 @@ Iterative solution of linear equations Performance information ----------------------- - Timer overhead = 1.00D-07 seconds/call + Timer overhead = 3.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -hess: tot 1 1 1 4.1 4.6 5.0 5.8 5.8 5.8 5.8 0.0 0.0 0.0 -hess: int 1 1 1 3.70E-2 0.10 0.15 0.19 0.19 0.19 0.19 0.0 0.0 0.0 -hess: nuc 1 1 1 0.0 3.12E-5 1.00E-3 1.91E-6 5.10E-5 1.59E-4 1.59E-4 0.0 0.0 0.0 -hess: int 1 1 1 1.5 1.7 1.9 2.3 2.3 2.3 2.3 0.0 0.0 0.0 -hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 2.4 0.0 0.0 0.0 +hess: tot 1 1 1 24. 25. 27. 40. 40. 40. 40. 0.0 0.0 0.0 +hess: int 1 1 1 3.57E-2 4.15E-2 4.60E-2 8.58E-2 8.58E-2 8.58E-2 8.58E-2 0.0 0.0 0.0 +hess: nuc 1 1 1 2.00E-6 4.00E-6 8.00E-6 9.54E-7 3.58E-6 7.87E-6 7.87E-6 0.0 0.0 0.0 +hess: int 1 1 1 11. 12. 12. 18. 18. 18. 18. 0.0 0.0 0.0 +hess: cph 1 1 1 11. 12. 13. 20. 20. 20. 20. 0.0 0.0 0.0 The average no. of pstat calls per process was 5.00D+00 - with a timing overhead of 5.00D-07s + with a timing overhead of 1.50D-06s HESSIAN: the Hessian is done @@ -2819,9 +6405,9 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 -1.9804335D-10 0.0000000D+00 2.2632811D-01 1.5994910D+01 - H 2 1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00 - H 3 -1.4478947D+00 0.0000000D+00 -9.0160432D-01 1.0078250D+00 + O 1 -1.9574675D-10 0.0000000D+00 2.2632811D-01 1.5994910D+01 + H 2 1.4478947D+00 0.0000000D+00 -9.0160431D-01 1.0078250D+00 + H 3 -1.4478947D+00 0.0000000D+00 -9.0160431D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -2835,14 +6421,14 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- 1 3.94309D+01 - 2 -2.68407D-10 -2.00812D-03 - 3 3.71298D-08 1.34823D-11 2.64661D+01 - 4 -7.85203D+01 -7.44094D-10 4.65806D+01 3.42529D+02 - 5 3.73041D-10 -7.71669D-04 5.97253D-10 -2.37530D-09 -1.01002D-02 - 6 6.11680D+01 1.52034D-09 -5.26954D+01 -2.14632D+02 -3.55435D-09 1.99873D+02 - 7 -7.85203D+01 -3.50546D-09 -4.65806D+01 -2.97200D+01 7.85085D-09 -2.90562D+01 3.42529D+02 - 8 3.78059D-10 -7.71630D-04 5.93557D-10 -2.39262D-09 1.79108D-03 -4.39584D-10 8.87307D-10 -1.01004D-02 - 9 -6.11680D+01 -1.27044D-09 -5.26954D+01 2.90576D+01 2.85704D-09 1.00487D+01 2.14632D+02 2.20192D-09 1.99873D+02 + 2 7.92517D-10 -2.01063D-03 + 3 3.80476D-08 1.36523D-09 2.64661D+01 + 4 -7.85203D+01 -1.04610D-09 4.65806D+01 3.42529D+02 + 5 -1.57466D-10 -7.66665D-04 1.43508D-10 -1.53820D-08 -1.01419D-02 + 6 6.11680D+01 1.15761D-10 -5.26954D+01 -2.14632D+02 2.53523D-09 1.99873D+02 + 7 -7.85203D+01 -2.37250D-09 -4.65806D+01 -2.97200D+01 3.96158D-09 -2.90562D+01 3.42529D+02 + 8 3.08300D-11 -7.66627D-04 1.60352D-10 -3.64876D-11 1.81289D-03 -8.33843D-10 1.35862D-09 -1.01421D-02 + 9 -6.11680D+01 -1.71210D-09 -5.26954D+01 2.90576D+01 3.15553D-09 1.00487D+01 2.14632D+02 3.45929D-09 1.99873D+02 @@ -2853,30 +6439,30 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 1 2 3 4 5 6 - Frequency -17.73 -16.75 -14.98 -6.94 15.66 16.80 + Frequency -17.77 -16.77 -15.00 -6.95 15.66 16.80 - 1 0.00000 -0.00253 -0.00000 -0.00000 0.00838 -0.24062 - 2 -0.00000 0.00000 0.04149 -0.24657 -0.00000 0.00000 + 1 0.00000 -0.00258 0.00000 -0.00000 0.00839 -0.24062 + 2 0.00000 0.00000 0.04114 0.24663 -0.00000 -0.00000 3 -0.00000 -0.00161 -0.00000 -0.00000 -0.23548 -0.00819 - 4 0.00000 0.43125 -0.00000 -0.00000 0.00240 -0.15439 - 5 -0.70434 0.00000 0.69460 0.11689 -0.00000 -0.00000 - 6 0.00000 0.55523 -0.00000 0.00000 -0.24317 0.10251 - 7 0.00000 0.43125 -0.00000 -0.00000 0.00244 -0.15439 - 8 0.70437 0.00000 0.69457 0.11689 -0.00000 -0.00000 - 9 -0.00000 -0.55844 0.00000 -0.00000 -0.22787 -0.11888 + 4 0.00000 0.43122 -0.00000 0.00000 0.00241 -0.15448 + 5 0.70434 0.00000 0.69477 -0.11590 -0.00000 0.00000 + 6 0.00000 0.55525 -0.00000 0.00000 -0.24317 0.10238 + 7 0.00000 0.43122 -0.00000 0.00000 0.00246 -0.15448 + 8 -0.70437 0.00000 0.69474 -0.11589 -0.00000 -0.00000 + 9 -0.00000 -0.55847 0.00000 -0.00000 -0.22787 -0.11877 7 8 9 Frequency 1592.76 3680.47 3784.68 1 0.00000 0.00000 -0.06743 - 2 0.00000 0.00000 -0.00000 + 2 -0.00000 0.00000 -0.00000 3 -0.06813 0.04855 0.00000 4 0.40885 0.57355 0.53507 - 5 -0.00000 -0.00000 0.00000 + 5 -0.00000 -0.00000 -0.00000 6 0.54049 -0.38529 -0.41682 7 -0.40885 -0.57355 0.53507 - 8 -0.00000 -0.00000 0.00000 + 8 0.00000 -0.00000 0.00000 9 0.54049 -0.38529 0.41682 @@ -2885,14 +6471,14 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -17.726 || 0.000 0.000 -0.000 - 2 -16.753 || -1.314 -0.000 0.000 - 3 -14.981 || -0.000 1.978 -0.000 - 4 -6.943 || 0.000 1.101 -0.000 + 1 -17.774 || -0.000 0.000 -0.000 + 2 -16.771 || -1.314 -0.000 0.000 + 3 -14.996 || -0.000 1.980 -0.000 + 4 -6.953 || 0.000 -1.098 0.000 5 15.657 || 0.018 0.000 0.000 - 6 16.798 || -0.261 0.000 0.000 - 7 1592.760 || -0.000 0.000 1.259 - 8 3680.468 || 0.000 -0.000 0.199 + 6 16.797 || -0.261 -0.000 0.000 + 7 1592.760 || -0.000 -0.000 1.259 + 8 3680.469 || 0.000 -0.000 0.199 9 3784.683 || 1.071 -0.000 0.000 ---------------------------------------------------------------------------- @@ -2904,14 +6490,14 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -17.726 || 0.000000 0.000 0.000 0.000 - 2 -16.753 || 0.074809 1.726 72.927 16.027 - 3 -14.981 || 0.169585 3.912 165.320 36.331 - 4 -6.943 || 0.052526 1.212 51.205 11.253 + 1 -17.774 || 0.000000 0.000 0.000 0.000 + 2 -16.771 || 0.074815 1.726 72.933 16.028 + 3 -14.996 || 0.169854 3.919 165.582 36.388 + 4 -6.953 || 0.052257 1.206 50.943 11.195 5 15.657 || 0.000014 0.000 0.014 0.003 - 6 16.798 || 0.002956 0.068 2.882 0.633 + 6 16.797 || 0.002950 0.068 2.876 0.632 7 1592.760 || 0.068758 1.586 67.029 14.730 - 8 3680.468 || 0.001709 0.039 1.666 0.366 + 8 3680.469 || 0.001709 0.039 1.666 0.366 9 3784.683 || 0.049745 1.148 48.494 10.657 ---------------------------------------------------------------------------- @@ -2922,7 +6508,7 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:5.2000D-33 + Projected Nuclear Hessian trans-rot subspace norm:9.0519D-33 (should be close to zero!) -------------------------------------------------------- @@ -2933,14 +6519,14 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- 1 3.94231D+01 - 2 -2.02013D-25 0.00000D+00 - 3 7.75760D-06 -3.47209D-26 2.64597D+01 - 4 -7.85271D+01 -2.01195D-25 4.65811D+01 3.42543D+02 - 5 -1.00597D-25 0.00000D+00 -1.00597D-25 2.00380D-25 0.00000D+00 - 6 6.11738D+01 0.00000D+00 -5.27052D+01 -2.14637D+02 0.00000D+00 1.99908D+02 - 7 -7.85270D+01 4.02390D-25 -4.65812D+01 -2.97061D+01 1.60304D-24 -2.90671D+01 3.42543D+02 - 8 -3.01792D-25 1.05484D-19 0.00000D+00 -1.65314D-24 0.00000D+00 -6.76284D-25 2.50476D-24 0.00000D+00 - 9 -6.11738D+01 -2.01195D-25 -5.27052D+01 2.90672D+01 4.00761D-25 1.00588D+01 2.14637D+02 0.00000D+00 1.99909D+02 + 2 9.46934D-27 0.00000D+00 + 3 7.75649D-06 0.00000D+00 2.64597D+01 + 4 -7.85271D+01 4.02390D-25 4.65811D+01 3.42543D+02 + 5 -2.01195D-25 1.05484D-19 -7.04182D-25 -8.01522D-25 0.00000D+00 + 6 6.11738D+01 2.51494D-26 -5.27052D+01 -2.14638D+02 4.00761D-25 1.99908D+02 + 7 -7.85270D+01 0.00000D+00 -4.65812D+01 -2.97061D+01 1.60304D-24 -2.90670D+01 3.42543D+02 + 8 -8.04780D-25 -1.05484D-19 -9.05377D-25 1.75333D-24 2.10114D-19 7.01331D-25 1.30873D-24 0.00000D+00 + 9 -6.11738D+01 0.00000D+00 -5.27052D+01 2.90672D+01 1.60304D-24 1.00588D+01 2.14637D+02 3.20609D-24 1.99909D+02 center of mass -------------- @@ -2948,9 +6534,9 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 moments of inertia (a.u.) ------------------ - 2.277381946144 0.000000000000 0.000000000830 - 0.000000000000 6.502988860313 0.000000000000 - 0.000000000830 0.000000000000 4.225606914170 + 2.277381940555 0.000000000000 0.000000000820 + 0.000000000000 6.502988842145 0.000000000000 + 0.000000000820 0.000000000000 4.225606901590 Rotational Constants -------------------- @@ -2987,15 +6573,15 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 - 1 -0.04553 0.01757 0.00000 0.00000 0.00000 -0.23578 + 1 -0.04553 -0.23578 0.00000 0.00000 0.00000 0.01757 2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 - 3 -0.08481 -0.21984 0.00000 0.00000 0.00000 -0.00000 - 4 0.36713 -0.14164 0.00000 0.00000 0.00000 -0.23446 + 3 -0.08481 -0.00000 0.00000 0.00000 0.00000 -0.21984 + 4 0.36713 -0.23446 0.00000 0.00000 0.00000 -0.14164 5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 6 0.44491 -0.42421 0.00000 0.00000 0.00000 0.00169 - 7 0.36713 -0.14164 0.00000 0.00000 0.00000 -0.23446 + 6 0.44491 0.00169 0.00000 0.00000 0.00000 -0.42421 + 7 0.36713 -0.23446 0.00000 0.00000 0.00000 -0.14164 8 0.00000 0.00000 0.00000 0.00000 0.99611 0.00000 - 9 -0.61454 -0.01547 0.00000 0.00000 0.00000 -0.00169 + 9 -0.61454 -0.00169 0.00000 0.00000 0.00000 -0.01547 7 8 9 @@ -3018,14 +6604,14 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || -1.250 0.000 -0.000 - 2 -0.000 || 0.482 -0.000 -0.000 + 2 -0.000 || -0.004 0.000 -0.000 3 0.000 || 0.000 -0.757 0.000 4 0.000 || -0.000 1.508 -0.000 5 0.000 || -0.000 1.508 -0.000 - 6 0.000 || -0.004 0.000 -0.000 - 7 1593.056 || -0.000 0.000 1.259 - 8 3680.514 || 0.000 -0.000 0.199 - 9 3784.841 || 1.071 -0.000 -0.000 + 6 0.000 || 0.482 -0.000 -0.000 + 7 1593.057 || -0.000 -0.000 1.259 + 8 3680.515 || 0.000 -0.000 0.199 + 9 3784.842 || 1.071 -0.000 -0.000 ---------------------------------------------------------------------------- @@ -3037,14 +6623,14 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.067702 1.562 66.000 14.504 - 2 -0.000 || 0.010077 0.232 9.824 2.159 + 2 -0.000 || 0.000001 0.000 0.001 0.000 3 0.000 || 0.024860 0.574 24.234 5.326 4 0.000 || 0.098626 2.275 96.145 21.129 5 0.000 || 0.098626 2.275 96.145 21.129 - 6 0.000 || 0.000001 0.000 0.001 0.000 - 7 1593.056 || 0.068757 1.586 67.027 14.730 - 8 3680.514 || 0.001710 0.039 1.667 0.366 - 9 3784.841 || 0.049744 1.148 48.493 10.657 + 6 0.000 || 0.010077 0.232 9.824 2.159 + 7 1593.057 || 0.068757 1.586 67.027 14.730 + 8 3680.515 || 0.001710 0.039 1.667 0.366 + 9 3784.842 || 0.049744 1.148 48.493 10.657 ---------------------------------------------------------------------------- @@ -3054,35 +6640,6 @@ hess: cph 1 1 1 2.0 2.2 2.3 2.4 2.4 2.4 task_raman_doit: no rminfo found task_raman_doit: no rminfo found task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found - task_raman_doit: no rminfo found (begin,last,steps)=( 7, 9, 2) ENTER raman default Generating fname_raman3=./h2o_raman_4.raman_0007-0009 @@ -3134,9 +6691,9 @@ Generating fname_raman3=./h2o_raman_4.raman_0007-0009 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3162,7 +6719,7 @@ Generating fname_raman3=./h2o_raman_4.raman_0007-0009 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. @@ -3174,262 +6731,976 @@ Generating fname_raman3=./h2o_raman_4.raman_0007-0009 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 16.7 - Time prior to 1st pass: 16.7 + Time after variat. SCF: 58.4 + Time prior to 1st pass: 58.4 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411527460 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000471598 + Grid integrated density: 10.000000471200 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13067212 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136072 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660857862 -8.55D+01 4.44D-05 2.67D-05 16.8 - Grid integrated density: 10.000000471778 + d= 0,ls=0.0,diis 1 -76.4660851276 -8.55D+01 4.62D-05 2.90D-05 58.9 + Grid integrated density: 10.000000471387 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660887664 -2.98D-06 1.10D-05 2.15D-06 16.9 - Grid integrated density: 10.000000471930 + d= 0,ls=0.0,diis 2 -76.4660883553 -3.23D-06 1.15D-05 2.33D-06 59.7 + Grid integrated density: 10.000000471545 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660885616 2.05D-07 7.03D-06 4.57D-06 16.9 - Grid integrated density: 10.000000471812 + d= 0,ls=0.0,diis 3 -76.4660881333 2.22D-07 7.32D-06 4.95D-06 60.4 + Grid integrated density: 10.000000471423 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660889402 -3.79D-07 8.59D-07 9.01D-08 17.0 - Grid integrated density: 10.000000471825 + d= 0,ls=0.0,diis 4 -76.4660885438 -4.11D-07 8.94D-07 9.76D-08 60.8 + Grid integrated density: 10.000000471436 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660889475 -7.26D-09 5.28D-08 9.87D-11 17.1 + d= 0,ls=0.0,diis 5 -76.4660885517 -7.86D-09 5.49D-08 1.07D-10 61.4 - Total DFT energy = -76.466088947475 - One electron energy = -122.766054924839 - Coulomb energy = 46.547992159292 - Exchange-Corr. energy = -9.312284506302 - Nuclear repulsion energy = 9.064258324374 + Total DFT energy = -76.466088551655 + One electron energy = -122.766191505284 + Coulomb energy = 46.548081470229 + Exchange-Corr. energy = -9.312291203765 + Nuclear repulsion energy = 9.064312687166 - Numeric. integr. density = 10.000000471825 + Numeric. integr. density = 10.000000471436 - Total iterative time = 0.4s + Total iterative time = 3.0s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878156D+01 - MO Center= 3.9D-11, -1.1D-18, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878155D+01 + MO Center= 4.6D-11, 9.7D-15, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974039 1 O s + 1 0.974040 1 O s 3 0.050586 1 O s - Vector 2 Occ=2.000000D+00 E=-9.310544D-01 - MO Center= 1.1D-09, 3.3D-16, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.310461D-01 + MO Center= 1.1D-09, -6.6D-12, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482679 1 O s 4 0.280803 1 O s + 2 0.482685 1 O s 4 0.280808 1 O s + 3 0.143252 1 O s 47 0.094561 2 H s + 70 0.094561 3 H s 11 -0.081677 1 O pz + 48 0.079090 2 H s 71 0.079090 3 H s + 8 -0.069408 1 O pz 5 0.033953 1 O s - Vector 3 Occ=2.000000D+00 E=-4.846471D-01 - MO Center= -1.6D-09, 2.7D-16, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.846832D-01 + MO Center= -1.7D-09, -1.8D-12, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.324835 1 O px 6 0.300896 1 O px - 48 0.226612 2 H s 71 -0.226612 3 H s + 9 0.324823 1 O px 6 0.300891 1 O px + 48 0.226626 2 H s 71 -0.226626 3 H s + 47 0.147556 2 H s 70 -0.147556 3 H s + 12 0.142839 1 O px 49 0.052500 2 H s + 72 -0.052500 3 H s - Vector 4 Occ=2.000000D+00 E=-3.460614D-01 - MO Center= -1.9D-10, 1.6D-16, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.460279D-01 + MO Center= -3.5D-10, -1.5D-11, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359929 1 O pz 4 0.344632 1 O s - 8 0.320424 1 O pz 14 0.206797 1 O pz - 2 0.199454 1 O s 48 -0.175086 2 H s - 71 -0.175086 3 H s + 11 0.359950 1 O pz 4 0.344606 1 O s + 8 0.320438 1 O pz 14 0.206828 1 O pz + 2 0.199422 1 O s 48 -0.175071 2 H s + 71 -0.175071 3 H s 5 0.102106 1 O s + 47 -0.086416 2 H s 70 -0.086416 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695105D-01 - MO Center= 8.7D-11, -1.2D-15, 7.2D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.695079D-01 + MO Center= 1.0D-10, 2.5D-11, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428202 1 O py 7 0.365037 1 O py - 13 0.324308 1 O py + 10 0.428201 1 O py 7 0.365036 1 O py + 13 0.324305 1 O py 16 0.054617 1 O py + 55 0.031300 2 H py 78 0.031300 3 H py - Vector 6 Occ=0.000000D+00 E=-3.228869D-02 - MO Center= -9.9D-09, 1.3D-16, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.228544D-02 + MO Center= -8.3D-09, 2.0D-10, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.484776 1 O s 50 -0.463625 2 H s - 73 -0.463626 3 H s 4 0.367594 1 O s - 49 -0.355475 2 H s 72 -0.355475 3 H s - 14 -0.190831 1 O pz 2 0.151175 1 O s + 5 0.484920 1 O s 50 -0.463653 2 H s + 73 -0.463653 3 H s 4 0.367652 1 O s + 49 -0.355542 2 H s 72 -0.355542 3 H s + 14 -0.190795 1 O pz 2 0.151184 1 O s + 48 -0.144915 2 H s 71 -0.144915 3 H s - Vector 7 Occ=0.000000D+00 E= 1.508076D-02 - MO Center= 4.5D-08, -9.5D-15, -7.6D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.507992D-02 + MO Center= 1.2D-08, 9.8D-12, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.626916 2 H s 73 -2.626915 3 H s - 49 0.803889 2 H s 72 -0.803889 3 H s - 15 -0.646917 1 O px 12 -0.342847 1 O px - 48 0.159110 2 H s 71 -0.159110 3 H s + 50 2.626671 2 H s 73 -2.626671 3 H s + 49 0.803855 2 H s 72 -0.803855 3 H s + 15 -0.646969 1 O px 12 -0.342885 1 O px + 48 0.159117 2 H s 71 -0.159117 3 H s + 9 -0.127811 1 O px 59 0.102520 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.604332D-02 - MO Center= -1.8D-07, -3.5D-14, -6.3D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.604620D-02 + MO Center= -2.6D-08, -4.8D-11, -6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.400652 1 O s 49 -2.129304 2 H s - 72 -2.129304 3 H s 4 1.371549 1 O s - 17 -1.131933 1 O pz 50 -1.022887 2 H s - 73 -1.022887 3 H s 57 0.690955 2 H px - 80 -0.690955 3 H px 59 -0.538457 2 H pz + 5 5.401031 1 O s 49 -2.129478 2 H s + 72 -2.129478 3 H s 4 1.371708 1 O s + 17 -1.131893 1 O pz 50 -1.022914 2 H s + 73 -1.022914 3 H s 57 0.691158 2 H px + 80 -0.691158 3 H px 59 -0.538290 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.415276D-02 - MO Center= -1.3D-09, 3.4D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.415095D-02 + MO Center= -1.6D-09, -3.6D-10, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.497437 1 O py 58 -0.312303 2 H py - 81 -0.312303 3 H py + 16 1.497571 1 O py 58 -0.312418 2 H py + 81 -0.312418 3 H py 10 -0.144123 1 O py + 29 -0.135906 1 O d -1 7 -0.133705 1 O py + 13 -0.058441 1 O py 65 0.045710 2 H d -2 + 88 -0.045710 3 H d -2 66 -0.030671 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.874075D-02 - MO Center= 3.2D-07, 2.1D-15, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.873525D-02 + MO Center= -8.6D-08, 7.4D-10, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.462349 1 O pz 49 0.568875 2 H s - 72 0.568877 3 H s 50 -0.360236 2 H s - 73 -0.360234 3 H s 59 -0.311310 2 H pz - 82 -0.311309 3 H pz 57 0.282611 2 H px - 80 -0.282611 3 H px 4 0.269565 1 O s + 17 1.462440 1 O pz 49 0.568962 2 H s + 72 0.568961 3 H s 50 -0.360168 2 H s + 73 -0.360168 3 H s 59 -0.311327 2 H pz + 82 -0.311327 3 H pz 57 0.282566 2 H px + 80 -0.282566 3 H px 4 0.269553 1 O s - Vector 11 Occ=0.000000D+00 E= 1.009255D-01 - MO Center= -1.7D-07, -2.6D-15, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.009298D-01 + MO Center= 1.1D-07, -2.5D-12, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.908096 2 H s 73 -2.908096 3 H s - 49 2.132861 2 H s 72 -2.132861 3 H s - 15 -1.583350 1 O px 57 -0.922215 2 H px - 80 -0.922215 3 H px 59 0.910958 2 H pz - 82 -0.910958 3 H pz 12 -0.556654 1 O px + 50 2.908225 2 H s 73 -2.908225 3 H s + 49 2.133085 2 H s 72 -2.133085 3 H s + 15 -1.584069 1 O px 57 -0.922115 2 H px + 80 -0.922115 3 H px 59 0.910934 2 H pz + 82 -0.910934 3 H pz 12 -0.556985 1 O px - Vector 12 Occ=0.000000D+00 E= 1.478973D-01 - MO Center= -8.3D-08, -5.0D-15, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.479029D-01 + MO Center= -4.8D-09, 1.6D-10, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.202984 1 O px 49 -2.827626 2 H s - 72 2.827626 3 H s 50 -2.133131 2 H s - 73 2.133131 3 H s 12 1.395093 1 O px - 48 -0.944942 2 H s 71 0.944942 3 H s - 31 0.582208 1 O d 1 + 15 3.202850 1 O px 49 -2.827393 2 H s + 72 2.827393 3 H s 50 -2.132475 2 H s + 73 2.132475 3 H s 12 1.395308 1 O px + 48 -0.945125 2 H s 71 0.945125 3 H s + 31 0.582321 1 O d 1 54 0.143242 2 H px - Vector 13 Occ=0.000000D+00 E= 1.678338D-01 - MO Center= -1.0D-07, 2.2D-15, -1.8D-01, r^2= 6.3D+00 + Vector 13 Occ=0.000000D+00 E= 1.678263D-01 + MO Center= -5.5D-10, -1.2D-10, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.508756 1 O s 49 -1.677851 2 H s - 72 -1.677850 3 H s 59 -0.986646 2 H pz - 82 -0.986646 3 H pz 57 -0.601634 2 H px - 80 0.601635 3 H px 4 0.459631 1 O s - 17 0.446811 1 O pz 30 -0.420944 1 O d 0 + 5 3.511601 1 O s 49 -1.679089 2 H s + 72 -1.679089 3 H s 59 -0.986605 2 H pz + 82 -0.986605 3 H pz 57 -0.601210 2 H px + 80 0.601210 3 H px 4 0.460325 1 O s + 17 0.446354 1 O pz 30 -0.420818 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.909143D-01 - MO Center= -9.9D-09, 1.7D-14, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.909076D-01 + MO Center= -4.6D-09, -1.3D-10, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.579483 2 H py 81 -1.579483 3 H py - 28 -0.474108 1 O d -2 55 0.231331 2 H py - 78 -0.231331 3 H py 65 -0.185247 2 H d -2 - 88 -0.185247 3 H d -2 66 0.166796 2 H d -1 - 89 -0.166796 3 H d -1 + 58 1.579366 2 H py 81 -1.579366 3 H py + 28 -0.474200 1 O d -2 55 0.231362 2 H py + 78 -0.231362 3 H py 65 -0.185249 2 H d -2 + 88 -0.185249 3 H d -2 66 0.166784 2 H d -1 + 89 -0.166784 3 H d -1 41 0.072087 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.142989D-01 - MO Center= 1.1D-08, 1.9D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.143169D-01 + MO Center= 3.9D-09, -1.4D-09, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.989331 1 O py 58 -1.727308 2 H py - 81 -1.727308 3 H py 13 1.492918 1 O py - 29 -0.394501 1 O d -1 55 -0.272273 2 H py - 78 -0.272273 3 H py 65 0.248557 2 H d -2 - 88 -0.248557 3 H d -2 + 16 1.989540 1 O py 58 -1.727513 2 H py + 81 -1.727513 3 H py 13 1.493079 1 O py + 29 -0.394461 1 O d -1 55 -0.272287 2 H py + 78 -0.272287 3 H py 65 0.248620 2 H d -2 + 88 -0.248620 3 H d -2 66 -0.131354 2 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.160353D-01 - MO Center= 1.2D-07, -2.2D-14, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.160483D-01 + MO Center= 5.0D-10, 1.0D-09, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.559412 1 O s 49 -3.846614 2 H s - 72 -3.846617 3 H s 17 -2.516789 1 O pz - 14 -2.004765 1 O pz 4 1.477203 1 O s - 48 -1.074616 2 H s 71 -1.074617 3 H s - 59 0.648927 2 H pz 82 0.648925 3 H pz + 5 7.558582 1 O s 49 -3.846333 2 H s + 72 -3.846333 3 H s 17 -2.516923 1 O pz + 14 -2.004858 1 O pz 4 1.477329 1 O s + 48 -1.074462 2 H s 71 -1.074462 3 H s + 59 0.649521 2 H pz 82 0.649521 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.079041D-01 - MO Center= 1.4D-06, 7.3D-16, -3.2D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.079001D-01 + MO Center= -3.6D-09, -1.0D-11, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 3.982534 2 H px 80 3.982518 3 H px - 15 -3.446811 1 O px 49 -3.027338 2 H s - 72 3.027302 3 H s 59 1.776331 2 H pz - 82 -1.776345 3 H pz 12 -1.212180 1 O px - 50 0.857195 2 H s 73 -0.857201 3 H s + 57 3.980598 2 H px 80 3.980598 3 H px + 15 -3.447831 1 O px 49 -3.022048 2 H s + 72 3.022049 3 H s 59 1.776829 2 H pz + 82 -1.776829 3 H pz 12 -1.212702 1 O px + 50 0.858043 2 H s 73 -0.858043 3 H s - Vector 18 Occ=0.000000D+00 E= 3.128367D-01 - MO Center= -2.0D-06, 1.9D-15, -8.1D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.128387D-01 + MO Center= -1.0D-07, -1.1D-11, -8.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.717005 1 O s 49 -4.883137 2 H s - 72 -4.883160 3 H s 4 4.148217 1 O s - 57 2.094054 2 H px 80 -2.094084 3 H px - 59 -1.782805 2 H pz 82 -1.782793 3 H pz - 50 -0.751754 2 H s 73 -0.751748 3 H s + 5 8.716881 1 O s 49 -4.883116 2 H s + 72 -4.883116 3 H s 4 4.148609 1 O s + 57 2.094375 2 H px 80 -2.094375 3 H px + 59 -1.782456 2 H pz 82 -1.782456 3 H pz + 50 -0.751736 2 H s 73 -0.751736 3 H s - Vector 19 Occ=0.000000D+00 E= 3.250254D-01 - MO Center= 6.3D-07, 5.3D-16, -8.9D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.250342D-01 + MO Center= 1.0D-07, 1.2D-11, -8.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.837686 2 H s 72 -7.837684 3 H s - 57 -3.040545 2 H px 80 -3.040544 3 H px - 59 2.134446 2 H pz 82 -2.134445 3 H pz - 50 2.007024 2 H s 73 -2.007023 3 H s - 15 -1.938652 1 O px 12 -1.652303 1 O px + 49 7.838513 2 H s 72 -7.838512 3 H s + 57 -3.041973 2 H px 80 -3.041973 3 H px + 59 2.133502 2 H pz 82 -2.133502 3 H pz + 50 2.006701 2 H s 73 -2.006701 3 H s + 15 -1.937906 1 O px 12 -1.652083 1 O px - Vector 20 Occ=0.000000D+00 E= 4.553493D-01 - MO Center= -2.2D-07, 6.0D-15, 2.3D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.553535D-01 + MO Center= -2.1D-09, 1.7D-11, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.605010 2 H s 72 -9.605009 3 H s - 12 -3.648474 1 O px 15 -3.036877 1 O px - 57 -2.435872 2 H px 80 -2.435873 3 H px - 31 -1.972940 1 O d 1 48 1.938014 2 H s - 71 -1.938015 3 H s 50 1.493430 2 H s + 49 9.602352 2 H s 72 -9.602352 3 H s + 12 -3.649306 1 O px 15 -3.037126 1 O px + 57 -2.434831 2 H px 80 -2.434831 3 H px + 31 -1.973431 1 O d 1 48 1.938692 2 H s + 71 -1.938692 3 H s 50 1.493176 2 H s - Vector 21 Occ=0.000000D+00 E= 4.944603D-01 - MO Center= 1.0D-07, 2.3D-15, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.944370D-01 + MO Center= -1.4D-09, -1.6D-11, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.014927 1 O s 49 -4.468652 2 H s - 72 -4.468656 3 H s 4 1.605479 1 O s - 32 1.192214 1 O d 2 59 -1.123556 2 H pz - 82 -1.123556 3 H pz 17 -0.933861 1 O pz - 30 -0.891099 1 O d 0 14 0.852764 1 O pz + 5 7.017744 1 O s 49 -4.470292 2 H s + 72 -4.470292 3 H s 4 1.606803 1 O s + 32 1.192097 1 O d 2 59 -1.123653 2 H pz + 82 -1.123653 3 H pz 17 -0.934014 1 O pz + 30 -0.890785 1 O d 0 14 0.852137 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.454550D-01 - MO Center= 7.0D-08, 2.7D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.454703D-01 + MO Center= -7.2D-10, 3.3D-11, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.061337 1 O s 14 -1.940624 1 O pz - 49 -1.942504 2 H s 72 -1.942502 3 H s - 17 -1.880982 1 O pz 30 1.603617 1 O d 0 - 59 1.022390 2 H pz 82 1.022390 3 H pz - 4 0.962837 1 O s 57 0.601606 2 H px + 5 3.058370 1 O s 14 -1.940007 1 O pz + 49 -1.940653 2 H s 72 -1.940653 3 H s + 17 -1.880572 1 O pz 30 1.603358 1 O d 0 + 59 1.022805 2 H pz 82 1.022805 3 H pz + 4 0.961823 1 O s 57 0.601227 2 H px + + Vector 23 Occ=0.000000D+00 E= 5.661546D-01 + MO Center= -2.2D-09, -2.5D-10, 3.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.537259 1 O py 29 -1.339283 1 O d -1 + 58 -1.337402 2 H py 81 -1.337402 3 H py + 13 1.329988 1 O py 66 -0.378133 2 H d -1 + 89 -0.378133 3 H d -1 55 -0.311763 2 H py + 78 -0.311763 3 H py 65 0.189284 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.678678D-01 + MO Center= 6.1D-10, -3.0D-11, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.941479 1 O d -2 58 -1.707276 2 H py + 81 1.707276 3 H py 65 0.576629 2 H d -2 + 88 0.576629 3 H d -2 55 -0.492755 2 H py + 78 0.492755 3 H py 66 -0.414965 2 H d -1 + 89 0.414965 3 H d -1 41 -0.216343 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.582756D-01 + MO Center= -3.8D-10, 1.2D-11, -9.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.479066 1 O s 48 2.214860 2 H s + 71 2.214860 3 H s 49 -2.058685 2 H s + 72 -2.058685 3 H s 4 -1.307494 1 O s + 32 -1.248046 1 O d 2 17 -0.688216 1 O pz + 30 0.683699 1 O d 0 57 0.647825 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.876670D-01 + MO Center= 1.0D-09, -1.3D-10, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.972537 1 O py 58 -1.543137 2 H py + 81 -1.543137 3 H py 29 -1.309094 1 O d -1 + 65 0.969029 2 H d -2 88 -0.969029 3 H d -2 + 16 0.849408 1 O py 55 -0.587555 2 H py + 78 -0.587555 3 H py 10 -0.436661 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.023716D-01 + MO Center= -2.1D-09, 2.8D-11, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.813661 1 O s 4 8.785731 1 O s + 14 -6.367201 1 O pz 49 -5.750394 2 H s + 72 -5.750394 3 H s 48 -4.435311 2 H s + 71 -4.435311 3 H s 54 1.475849 2 H px + 77 -1.475849 3 H px 17 -1.301586 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.377850D-01 + MO Center= -8.0D-10, 2.4D-10, -4.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.282430 1 O py 29 0.750227 1 O d -1 + 66 -0.649562 2 H d -1 89 -0.649562 3 H d -1 + 10 -0.384337 1 O py 65 -0.354766 2 H d -2 + 88 0.354766 3 H d -2 58 -0.305875 2 H py + 81 -0.305875 3 H py 7 -0.153579 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.382139D-01 + MO Center= -3.5D-09, -7.8D-12, -8.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.108322 2 H s 71 -2.108322 3 H s + 49 -2.078147 2 H s 72 2.078147 3 H s + 31 -1.690534 1 O d 1 12 -0.911998 1 O px + 59 -0.747819 2 H pz 82 0.747819 3 H pz + 15 0.430421 1 O px 57 0.425350 2 H px + + Vector 30 Occ=0.000000D+00 E= 7.686399D-01 + MO Center= -5.7D-09, -8.5D-11, -6.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.912218 2 H d -1 89 -0.912218 3 H d -1 + 58 0.631726 2 H py 81 -0.631726 3 H py + 65 -0.457107 2 H d -2 88 -0.457107 3 H d -2 + 28 -0.198492 1 O d -2 23 -0.111220 1 O d -2 + 41 0.036784 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.896912D-01 + MO Center= -1.6D-09, 7.1D-11, -6.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.808540 1 O px 15 3.207135 1 O px + 49 -3.126593 2 H s 72 3.126593 3 H s + 59 -2.800424 2 H pz 82 2.800424 3 H pz + 48 -2.140455 2 H s 71 2.140454 3 H s + 57 -1.471386 2 H px 80 -1.471386 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.950013D-01 + MO Center= 1.9D-09, -6.0D-12, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.259101 1 O s 49 -2.647574 2 H s + 72 -2.647574 3 H s 48 2.229401 2 H s + 71 2.229401 3 H s 32 -1.688732 1 O d 2 + 30 -1.094211 1 O d 0 57 1.053261 2 H px + 80 -1.053261 3 H px 14 0.908507 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.582947D-01 + MO Center= -1.2D-07, -1.8D-11, -8.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.717204 1 O s 5 4.874464 1 O s + 49 -4.270625 2 H s 72 -4.270626 3 H s + 59 -1.920180 2 H pz 82 -1.920180 3 H pz + 57 1.866059 2 H px 80 -1.866060 3 H px + 14 1.237264 1 O pz 68 -1.106529 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.649357D-01 + MO Center= 1.2D-07, 1.8D-12, -5.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.839773 2 H s 72 -7.839773 3 H s + 57 -3.861381 2 H px 80 -3.861381 3 H px + 31 2.142459 1 O d 1 48 -1.812069 2 H s + 71 1.812069 3 H s 12 1.349421 1 O px + 69 1.286455 2 H d 2 92 -1.286455 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.859316D-01 + MO Center= 1.4D-09, -6.1D-12, -5.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.803408 2 H d -1 89 0.803408 3 H d -1 + 29 -0.697466 1 O d -1 13 -0.557821 1 O py + 65 -0.496344 2 H d -2 88 0.496344 3 H d -2 + 58 0.463780 2 H py 81 0.463780 3 H py + 10 -0.419530 1 O py 16 -0.397126 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.729797D-01 + MO Center= -1.2D-10, 6.2D-12, -3.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.667166 1 O d 1 48 -1.447334 2 H s + 71 1.447334 3 H s 49 1.430361 2 H s + 72 -1.430361 3 H s 68 -1.033613 2 H d 1 + 91 -1.033613 3 H d 1 67 0.959841 2 H d 0 + 90 -0.959841 3 H d 0 12 -0.475193 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.018610D+00 + MO Center= -6.4D-09, -6.7D-13, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.440680 1 O s 48 -1.137757 2 H s + 71 -1.137757 3 H s 69 1.015127 2 H d 2 + 92 1.015127 3 H d 2 5 0.851671 1 O s + 67 -0.827756 2 H d 0 90 -0.827756 3 H d 0 + 57 -0.625246 2 H px 80 0.625246 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.031471D+00 + MO Center= 5.3D-10, -5.1D-11, -4.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.334165 2 H d -2 88 -1.334165 3 H d -2 + 28 1.223066 1 O d -2 66 -0.662599 2 H d -1 + 89 0.662599 3 H d -1 58 0.430339 2 H py + 81 -0.430339 3 H py 55 -0.087617 2 H py + 78 0.087617 3 H py 23 -0.068372 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083623D+00 + MO Center= 5.8D-09, 6.3D-11, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.745747 1 O px 49 -10.602740 2 H s + 72 10.602740 3 H s 48 -8.616820 2 H s + 71 8.616820 3 H s 31 4.941029 1 O d 1 + 57 2.586187 2 H px 80 2.586187 3 H px + 15 2.251615 1 O px 54 1.680161 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288740D+00 + MO Center= -1.4D-08, -2.8D-11, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.759134 1 O d -2 55 -2.174338 2 H py + 78 2.174338 3 H py 58 -1.304083 2 H py + 81 1.304083 3 H py 66 -1.037246 2 H d -1 + 89 1.037246 3 H d -1 65 0.853631 2 H d -2 + 88 0.853631 3 H d -2 41 -0.318980 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.322776D+00 + MO Center= 1.3D-10, -1.3D-13, -2.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.054074 1 O pz 30 -2.698947 1 O d 0 + 4 2.500220 1 O s 56 -2.138106 2 H pz + 79 -2.138106 3 H pz 32 2.038217 1 O d 2 + 5 1.951235 1 O s 49 -1.530731 2 H s + 72 -1.530731 3 H s 59 -1.235698 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.344770D+00 + MO Center= 1.3D-08, -9.3D-12, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.171170 1 O py 55 -2.209280 2 H py + 78 -2.209279 3 H py 29 -2.083777 1 O d -1 + 58 -1.390542 2 H py 81 -1.390542 3 H py + 65 1.129220 2 H d -2 88 -1.129220 3 H d -2 + 16 0.860690 1 O py 66 -0.796974 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.529837D+00 + MO Center= 3.6D-10, -1.5D-11, -9.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.328927 1 O s 5 9.553552 1 O s + 49 -6.906742 2 H s 72 -6.906742 3 H s + 14 -6.233122 1 O pz 48 -5.820110 2 H s + 71 -5.820110 3 H s 54 2.837481 2 H px + 77 -2.837481 3 H px 17 -1.522202 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.573057D+00 + MO Center= -2.1D-09, 8.4D-13, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.609229 1 O px 48 -4.045727 2 H s + 71 4.045727 3 H s 49 -2.831445 2 H s + 72 2.831445 3 H s 56 -2.540160 2 H pz + 79 2.540160 3 H pz 15 2.091957 1 O px + 59 -2.066294 2 H pz 82 2.066294 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.680694D+00 + MO Center= -2.5D-08, 4.0D-12, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.238207 2 H s 72 -4.238207 3 H s + 12 3.984383 1 O px 48 -2.514826 2 H s + 71 2.514826 3 H s 31 2.017518 1 O d 1 + 57 -1.935283 2 H px 80 -1.935283 3 H px + 54 -1.678195 2 H px 77 -1.678195 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.796766D+00 + MO Center= 1.8D-08, 5.0D-11, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.346641 2 H s 72 -1.346640 3 H s + 5 1.312612 1 O s 14 1.099950 1 O pz + 2 0.912244 1 O s 48 0.803516 2 H s + 71 0.803515 3 H s 4 0.794482 1 O s + 68 -0.710016 2 H d 1 91 0.710016 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.927551D+00 + MO Center= 2.1D-09, -6.8D-11, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993422 1 O d -1 40 0.723238 1 O f -3 + 29 -0.625591 1 O d -1 16 0.361807 1 O py + 65 -0.281303 2 H d -2 88 0.281303 3 H d -2 + 13 -0.208011 1 O py 58 -0.204709 2 H py + 81 -0.204709 3 H py 66 0.081931 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982532D+00 + MO Center= -2.5D-09, 3.3D-12, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.896343 1 O f -2 23 0.871451 1 O d -2 + 28 -0.845688 1 O d -2 65 0.256926 2 H d -2 + 88 0.256926 3 H d -2 66 -0.217599 2 H d -1 + 89 0.217599 3 H d -1 58 0.150110 2 H py + 81 -0.150110 3 H py 55 0.133295 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007047D+00 + MO Center= -7.5D-10, 3.9D-11, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.967464 1 O s 48 -6.342066 2 H s + 71 -6.342066 3 H s 14 -4.442463 1 O pz + 5 1.733668 1 O s 54 1.260993 2 H px + 77 -1.260993 3 H px 32 1.177991 1 O d 2 + 56 -1.151267 2 H pz 79 -1.151267 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060552D+00 + MO Center= 2.7D-09, -7.3D-15, 1.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.484148 1 O s 5 4.740725 1 O s + 49 -3.890182 2 H s 72 -3.890182 3 H s + 14 -3.262910 1 O pz 48 -2.915033 2 H s + 71 -2.915033 3 H s 54 2.285789 2 H px + 77 -2.285789 3 H px 57 1.279456 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.105181D+00 + MO Center= -1.6D-10, -6.1D-11, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.293653 1 O f -1 29 -1.107549 1 O d -1 + 13 0.861627 1 O py 55 -0.522251 2 H py + 78 -0.522251 3 H py 65 0.387492 2 H d -2 + 88 -0.387492 3 H d -2 66 0.376836 2 H d -1 + 89 0.376836 3 H d -1 58 -0.204721 2 H py + + Vector 52 Occ=0.000000D+00 E= 2.115636D+00 + MO Center= -1.0D-08, 2.7D-13, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.106503 2 H s 72 -4.106503 3 H s + 31 1.964742 1 O d 1 54 -1.775186 2 H px + 77 -1.775186 3 H px 57 -1.679905 2 H px + 80 -1.679905 3 H px 9 -1.229882 1 O px + 56 1.186828 2 H pz 79 -1.186827 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.158170D+00 + MO Center= 1.2D-08, 4.6D-11, 8.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.124662 1 O s 48 -8.224784 2 H s + 71 -8.224783 3 H s 14 -5.756809 1 O pz + 32 2.100278 1 O d 2 5 1.893894 1 O s + 54 1.669503 2 H px 77 -1.669503 3 H px + 56 -1.190290 2 H pz 79 -1.190290 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.368576D+00 + MO Center= 6.7D-10, 1.8D-12, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.697159 1 O px 48 -11.591047 2 H s + 71 11.591047 3 H s 49 -8.211270 2 H s + 72 8.211270 3 H s 31 4.096932 1 O d 1 + 56 -2.433741 2 H pz 79 2.433741 3 H pz + 54 2.220910 2 H px 77 2.220910 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.374892D+00 + MO Center= -3.9D-10, -2.7D-11, 6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.759038 1 O py 55 -2.412341 2 H py + 78 -2.412341 3 H py 40 1.497219 1 O f -3 + 29 -1.311068 1 O d -1 24 -1.063509 1 O d -1 + 58 -0.932001 2 H py 81 -0.932001 3 H py + 65 0.758217 2 H d -2 88 -0.758217 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.412033D+00 + MO Center= -2.0D-09, 6.9D-11, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.866147 1 O s 14 2.761849 1 O pz + 56 -2.375055 2 H pz 79 -2.375055 3 H pz + 30 -1.677338 1 O d 0 48 -1.215737 2 H s + 71 -1.215737 3 H s 25 -1.149509 1 O d 0 + 27 1.042025 1 O d 2 49 -0.995233 2 H s + + Vector 57 Occ=0.000000D+00 E= 2.509573D+00 + MO Center= 1.3D-09, 2.0D-12, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.347761 2 H s 71 -4.347761 3 H s + 54 -2.679912 2 H px 77 -2.679912 3 H px + 31 -2.156355 1 O d 1 44 1.904974 1 O f 1 + 49 1.253161 2 H s 72 -1.253161 3 H s + 56 -1.130285 2 H pz 79 1.130285 3 H pz + + Vector 58 Occ=0.000000D+00 E= 2.549291D+00 + MO Center= -1.3D-09, -2.7D-12, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.668103 2 H py 78 -2.668103 3 H py + 28 -1.970841 1 O d -2 41 1.694170 1 O f -2 + 23 -1.349379 1 O d -2 65 -0.925618 2 H d -2 + 88 -0.925618 3 H d -2 58 0.899105 2 H py + 81 -0.899105 3 H py 66 0.715106 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.227622D+00 + MO Center= -1.9D-08, 3.8D-12, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.009650 2 H s 71 -2.009650 3 H s + 12 -1.673762 1 O px 49 -1.041115 2 H s + 72 1.041116 3 H s 47 -0.956372 2 H s + 70 0.956372 3 H s 56 0.795826 2 H pz + 79 -0.795826 3 H pz 44 -0.699748 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.323591D+00 + MO Center= 1.6D-08, -5.9D-12, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.894221 1 O s 49 -1.163248 2 H s + 72 -1.163248 3 H s 47 -1.001853 2 H s + 70 -1.001853 3 H s 45 -0.848428 1 O f 2 + 32 0.717053 1 O d 2 30 -0.700372 1 O d 0 + 43 0.571307 1 O f 0 56 -0.523950 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.542095D+00 + MO Center= 1.9D-09, 8.6D-12, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006551 1 O py 7 0.999312 1 O py + 61 -0.338925 2 H d -1 84 -0.338925 3 H d -1 + 60 0.321423 2 H d -2 83 -0.321423 3 H d -2 + 65 -0.283943 2 H d -2 88 0.283943 3 H d -2 + 16 -0.246193 1 O py 66 0.240833 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.639692D+00 + MO Center= -5.5D-09, 5.5D-13, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.629126 2 H d -1 84 -0.629126 3 H d -1 + 60 0.446979 2 H d -2 83 0.446979 3 H d -2 + 65 -0.408921 2 H d -2 88 -0.408921 3 H d -2 + 52 -0.293746 2 H py 75 0.293746 3 H py + 66 -0.273647 2 H d -1 89 0.273647 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.797187D+00 + MO Center= -2.2D-08, 2.5D-13, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.354331 1 O s 14 -1.807438 1 O pz + 48 -1.187146 2 H s 71 -1.187146 3 H s + 54 1.094690 2 H px 77 -1.094690 3 H px + 5 1.021519 1 O s 30 0.839651 1 O d 0 + 49 -0.770256 2 H s 72 -0.770256 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.863229D+00 + MO Center= 1.7D-08, -4.2D-13, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.845720 1 O px 48 -2.005664 2 H s + 71 2.005664 3 H s 31 1.469805 1 O d 1 + 54 -1.106367 2 H px 77 -1.106367 3 H px + 57 -0.928912 2 H px 80 -0.928912 3 H px + 49 0.812571 2 H s 72 -0.812571 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.915743D+00 + MO Center= -4.2D-09, 4.7D-12, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.685249 1 O py 55 -1.108400 2 H py + 78 -1.108400 3 H py 29 -0.699776 1 O d -1 + 52 0.635897 2 H py 75 0.635897 3 H py + 60 0.550416 2 H d -2 83 -0.550416 3 H d -2 + 42 0.532477 1 O f -1 61 0.452334 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990873D+00 + MO Center= 8.7D-09, -4.9D-13, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.657253 2 H py 78 -1.657253 3 H py + 28 -1.233622 1 O d -2 52 -0.882050 2 H py + 75 0.882050 3 H py 66 0.498083 2 H d -1 + 89 -0.498083 3 H d -1 60 -0.475585 2 H d -2 + 83 -0.475585 3 H d -2 23 -0.303509 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001166D+00 + MO Center= -3.9D-09, -2.2D-11, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.113743 1 O py 55 -1.510347 2 H py + 78 -1.510347 3 H py 29 -0.837892 1 O d -1 + 52 0.734633 2 H py 75 0.734633 3 H py + 61 -0.605495 2 H d -1 84 -0.605495 3 H d -1 + 10 0.471967 1 O py 65 0.451377 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.013854D+00 + MO Center= 7.9D-09, 2.2D-11, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.769997 1 O s 56 -2.343987 2 H pz + 79 -2.343987 3 H pz 14 1.658240 1 O pz + 30 -1.526012 1 O d 0 48 -1.268876 2 H s + 71 -1.268876 3 H s 5 1.219132 1 O s + 32 1.138883 1 O d 2 49 -1.124951 2 H s + + Vector 69 Occ=0.000000D+00 E= 4.062376D+00 + MO Center= -1.3D-08, 8.4D-14, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.018090 1 O px 48 -3.365572 2 H s + 71 3.365572 3 H s 49 -2.641395 2 H s + 72 2.641395 3 H s 56 -2.019661 2 H pz + 79 2.019661 3 H pz 9 1.384801 1 O px + 59 -0.947216 2 H pz 82 0.947216 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.200682D+00 + MO Center= -3.1D-09, 1.2D-12, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.539364 1 O s 5 4.580257 1 O s + 48 -4.003995 2 H s 71 -4.003995 3 H s + 49 -3.751365 2 H s 72 -3.751365 3 H s + 14 -3.057835 1 O pz 54 2.562087 2 H px + 77 -2.562087 3 H px 11 -1.975223 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.337601D+00 + MO Center= -1.2D-09, 8.3D-14, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.771202 1 O px 48 -2.948602 2 H s + 71 2.948602 3 H s 31 1.597166 1 O d 1 + 54 -0.867710 2 H px 77 -0.867709 3 H px + 56 -0.812912 2 H pz 79 0.812912 3 H pz + 51 0.745603 2 H px 74 0.745603 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.696726D+00 + MO Center= -1.3D-08, -4.4D-12, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.741567 1 O d -2 55 -1.641966 2 H py + 78 1.641966 3 H py 41 -1.323681 1 O f -2 + 28 0.854682 1 O d -2 60 0.857869 2 H d -2 + 83 0.857869 3 H d -2 61 -0.762800 2 H d -1 + 84 0.762800 3 H d -1 52 -0.400600 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.725485D+00 + MO Center= -2.9D-08, 5.2D-12, -4.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.359203 2 H s 71 -5.359204 3 H s + 54 -3.749064 2 H px 77 -3.749064 3 H px + 49 3.544471 2 H s 72 -3.544471 3 H s + 9 -2.652789 1 O px 12 -2.288768 1 O px + 26 -1.533922 1 O d 1 57 -1.174939 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.792967D+00 + MO Center= 5.5D-09, -7.6D-14, -1.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.183831 1 O px 49 -3.067710 2 H s + 72 3.067710 3 H s 56 -2.819917 2 H pz + 79 2.819917 3 H pz 48 -2.676477 2 H s + 71 2.676477 3 H s 9 2.274412 1 O px + 44 1.750261 1 O f 1 62 -0.920372 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.800604D+00 + MO Center= 2.1D-08, 7.0D-12, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.559669 1 O s 48 -3.516526 2 H s + 71 -3.516526 3 H s 5 2.080679 1 O s + 54 1.943447 2 H px 77 -1.943447 3 H px + 49 -1.740328 2 H s 72 -1.740328 3 H s + 14 -1.685487 1 O pz 11 -1.451300 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.995869D+00 + MO Center= 1.1D-08, -1.2D-12, -2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.803011 1 O py 13 1.794043 1 O py + 55 -1.576012 2 H py 78 -1.576012 3 H py + 24 -1.162326 1 O d -1 40 0.898896 1 O f -3 + 60 0.870990 2 H d -2 83 -0.870990 3 H d -2 + 7 -0.733503 1 O py 29 -0.688448 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.175758D+00 + MO Center= 9.0D-10, -2.2D-13, -7.1D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.700223 1 O s 48 -6.289181 2 H s + 71 -6.289181 3 H s 14 -3.526741 1 O pz + 27 1.985885 1 O d 2 5 1.922298 1 O s + 56 -1.802436 2 H pz 79 -1.802436 3 H pz + 11 -1.535475 1 O pz 32 1.473910 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.604969D+00 + MO Center= 2.3D-09, 6.9D-13, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.904667 1 O s 48 -5.854933 2 H s + 71 -5.854933 3 H s 14 -4.615346 1 O pz + 11 -2.996865 1 O pz 54 2.012436 2 H px + 77 -2.012436 3 H px 5 1.978346 1 O s + 25 1.238199 1 O d 0 49 -1.206230 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.953002D+00 + MO Center= -5.8D-10, 3.5D-14, 3.4D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.404536 2 H s 71 8.404536 3 H s + 12 7.983038 1 O px 49 -4.139947 2 H s + 72 4.139947 3 H s 9 3.419585 1 O px + 31 2.628598 1 O d 1 26 2.200387 1 O d 1 + 54 2.016000 2 H px 77 2.016000 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129179D+00 + MO Center= 2.9D-10, 1.3D-12, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.158857 1 O f -1 42 -0.718784 1 O f -1 + 33 -0.422618 1 O f -3 13 -0.372245 1 O py + 29 0.367706 1 O d -1 55 0.262933 2 H py + 78 0.262933 3 H py 40 0.206089 1 O f -3 + 65 -0.190360 2 H d -2 88 0.190360 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.295393D+00 + MO Center= -8.3D-11, -5.0D-12, -1.2D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.349870 1 O s 36 0.935559 1 O f 0 + 14 -0.908129 1 O pz 48 -0.822579 2 H s + 71 -0.822579 3 H s 38 0.719956 1 O f 2 + 54 0.415530 2 H px 77 -0.415530 3 H px + 5 0.403144 1 O s 43 -0.379014 1 O f 0 + + Vector 82 Occ=0.000000D+00 E= 6.529843D+00 + MO Center= -1.3D-09, -1.1D-11, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.012254 1 O d -1 33 -0.933575 1 O f -3 + 19 -0.740556 1 O d -1 10 -0.670233 1 O py + 35 -0.425203 1 O f -1 29 -0.419254 1 O d -1 + 60 -0.389166 2 H d -2 83 0.389166 3 H d -2 + 52 0.340411 2 H py 75 0.340411 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.597882D+00 + MO Center= -8.7D-09, 2.9D-11, 6.0D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.557007 1 O py 19 0.978705 1 O d -1 + 33 -0.778110 1 O f -3 55 -0.776315 2 H py + 78 -0.776315 3 H py 24 -0.693859 1 O d -1 + 40 0.517792 1 O f -3 65 0.293409 2 H d -2 + 66 -0.292498 2 H d -1 88 -0.293409 3 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.669253D+00 + MO Center= -1.5D-09, -1.2D-11, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.319069 1 O d 0 20 -1.103860 1 O d 0 + 14 -1.067399 1 O pz 4 0.761182 1 O s + 56 0.544456 2 H pz 79 0.544456 3 H pz + 22 -0.470717 1 O d 2 11 -0.457932 1 O pz + 32 -0.456867 1 O d 2 54 0.420805 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.692017D+00 + MO Center= 7.2D-09, 2.5D-12, 1.0D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.114386 1 O d -2 23 -1.010684 1 O d -2 + 55 0.959675 2 H py 78 -0.959675 3 H py + 41 0.641101 1 O f -2 34 -0.622097 1 O f -2 + 28 -0.441280 1 O d -2 65 -0.414368 2 H d -2 + 88 -0.414368 3 H d -2 58 0.285897 2 H py + + Vector 86 Occ=0.000000D+00 E= 6.695811D+00 + MO Center= 7.1D-10, 6.3D-13, 3.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.000244 2 H s 71 -2.000244 3 H s + 9 -1.663822 1 O px 26 -1.091389 1 O d 1 + 39 1.020081 1 O f 3 54 -0.856265 2 H px + 77 -0.856265 3 H px 12 -0.827512 1 O px + 37 -0.717727 1 O f 1 31 -0.713695 1 O d 1 + + Vector 87 Occ=0.000000D+00 E= 6.712904D+00 + MO Center= 3.2D-09, -2.6D-12, 1.1D-01, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.252117 1 O d -2 34 -1.179890 1 O f -2 + 18 -0.601789 1 O d -2 52 -0.432765 2 H py + 75 0.432765 3 H py 60 0.428879 2 H d -2 + 83 0.428879 3 H d -2 61 -0.375472 2 H d -1 + 84 0.375472 3 H d -1 28 -0.344820 1 O d -2 + + Vector 88 Occ=0.000000D+00 E= 6.886674D+00 + MO Center= 3.8D-09, -1.5D-13, -2.2D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.378482 1 O pz 2 0.896932 1 O s + 38 0.898892 1 O f 2 4 -0.819476 1 O s + 48 0.777729 2 H s 71 0.777729 3 H s + 36 -0.712390 1 O f 0 1 0.670802 1 O s + 56 -0.648089 2 H pz 79 -0.648089 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.254980D+00 + MO Center= -1.8D-08, 2.5D-14, 5.1D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.906585 1 O s 27 1.916525 1 O d 2 + 25 -1.416511 1 O d 0 48 -1.305031 2 H s + 71 -1.305032 3 H s 22 -0.992089 1 O d 2 + 56 -0.923229 2 H pz 79 -0.923229 3 H pz + 47 -0.816618 2 H s 70 -0.816618 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.267413D+00 + MO Center= 2.0D-08, -6.7D-13, 1.5D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.123626 2 H s 71 3.123626 3 H s + 12 2.971588 1 O px 26 2.481880 1 O d 1 + 9 1.886676 1 O px 49 -1.306518 2 H s + 72 1.306518 3 H s 37 -1.077740 1 O f 1 + 47 -1.061342 2 H s 70 1.061342 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.095961D+00 + MO Center= -1.6D-09, -7.3D-13, -8.4D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.067812 2 H s 71 -5.067812 3 H s + 9 -3.945505 1 O px 12 -3.112803 1 O px + 54 -1.994324 2 H px 77 -1.994324 3 H px + 56 1.888250 2 H pz 79 -1.888250 3 H pz + 49 1.789463 2 H s 72 -1.789463 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.445538D+01 + MO Center= 2.2D-09, -2.1D-12, -6.6D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.481115 1 O s 1 4.653265 1 O s + 4 3.849774 1 O s 11 -2.910429 1 O pz + 48 -2.803153 2 H s 71 -2.803153 3 H s + 3 -2.691281 1 O s 54 2.044808 2 H px + 77 -2.044808 3 H px 56 -1.784769 2 H pz center of mass @@ -3438,9 +7709,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.252872351121 0.000000000000 -0.000000008936 - 0.000000000000 6.502379000440 0.000000000000 - -0.000000008936 0.000000000000 4.249506649319 + 2.251876742406 0.000000000000 -0.000000009341 + 0.000000000000 6.502358374751 0.000000000000 + -0.000000009341 0.000000000000 4.250481632345 Multipole analysis of the density --------------------------------- @@ -3450,15 +7721,15 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 -0.708563 -0.360670 -0.360670 0.012777 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.708456 -0.360726 -0.360726 0.012995 - 2 2 0 0 -3.351537 -3.784025 -3.784025 4.216512 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 2 0 0 -3.350969 -3.784225 -3.784225 4.217480 + 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 -5.847701 -2.923851 -2.923851 0.000000 + 2 0 2 0 -5.847710 -2.923855 -2.923855 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.861034 -3.437357 -3.437357 2.013680 + 2 0 0 2 -4.861477 -3.437134 -3.437134 2.012790 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -3496,7 +7767,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -3517,78 +7788,95 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000471826 + Grid integrated density: 10.000000471437 Requested integration accuracy: 0.10E-13 - SCF residual: 1.154081525753279E-006 + SCF residual: 1.200960812275930E-006 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 46.9 + Start time 62.4 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 -File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.85D+01 47.5 - 2 6 4.81D+01 48.1 - 3 9 7.76D+00 48.7 - 4 12 1.21D+00 49.3 - 5 15 1.08D-01 49.8 - 6 18 4.29D-03 50.3 - 7 21 7.00D-04 50.8 - 8 24 4.84D-05 51.5 + 1 3 2.11D+00 67.2 + 2 6 1.85D+00 72.4 + 3 9 1.60D-01 78.0 + 4 12 1.62D-02 83.0 + 5 15 4.68D-04 87.9 + 6 18 6.18D-05 93.1 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0520 -0.0000 0.0000 - 2 -0.0000 10.7154 -0.0000 - 3 0.0000 0.0000 10.7264 + 1 11.0523 0.0000 0.0000 + 2 0.0000 10.7154 0.0000 + 3 0.0000 0.0000 10.7261 + + Imaginary part: + + 1 2 3 + 1 0.0425 0.0000 0.0000 + 2 0.0000 0.0971 0.0000 + 3 0.0000 0.0000 0.0582 + + ------------------------------------------ + average: 10.83128 + I 0.06592 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0519767 -0.0000000 0.0000000 - Y -0.0000000 10.7153947 -0.0000000 - Z 0.0000000 0.0000000 10.7263913 + X 11.0523137 0.0000000 0.0000000 + Y 0.0000000 10.7154105 0.0000000 + Z 0.0000000 0.0000000 10.7261093 ----------------------------------------------- - Eigenvalues = 11.0519767 10.7153947 10.7263913 - Isotropic = 10.8312542 - Anisotropic = 0.2704406 + Eigenvalues = 11.0523137 10.7154105 10.7261093 + Isotropic = 10.8312778 + Anisotropic = 0.3316832 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0425316 0.0000000 0.0000000 + Y 0.0000000 0.0970558 0.0000000 + Z 0.0000000 0.0000000 0.0581642 + ----------------------------------------------- + Eigenvalues = 0.0425316 0.0970558 0.0581642 + Isotropic = 0.0659172 + Anisotropic = 0.0486304 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0425 -0.0000 0.0000 - 2 0.0000 0.0971 -0.0000 - 3 0.0000 -0.0000 0.0582 - - average: 10.8312542369420 + I 6.591463406915431E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4351 0.0000 - 2 0.7364 0.0000 -0.0000 - 3 -0.0000 0.0000 -0.0000 + 1 -0.0000 0.4354 -0.0000 + 2 0.7362 0.0000 -0.0000 + 3 0.0000 0.0000 -0.0000 Imaginary part: 1 2 3 - 1 -0.0000 -0.0377 0.0000 - 2 -0.0793 0.0000 0.0000 - 3 -0.0000 -0.0000 0.0000 - average: 6.178015477178777E-009 + I -8.148751871334221E-009 - + 1 -0.0000 0.0377 -0.0000 + 2 0.0793 0.0000 -0.0000 + 3 0.0000 0.0000 -0.0000 + + ------------------------------------------ + average: 0.00000 + I 0.00000 + Exiting AOResponse driver routine ramanpolfile= ./h2o_raman_4.ramanpol_0001-2 @@ -3637,9 +7925,9 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3665,7 +7953,7 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) 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. @@ -3677,265 +7965,979 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 21.7 - Time prior to 1st pass: 21.7 + Time after variat. SCF: 93.3 + Time prior to 1st pass: 93.3 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411522678 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000486489 + Grid integrated density: 10.000000486741 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13067212 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136072 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660762332 -8.55D+01 8.86D-05 1.07D-04 21.8 - Grid integrated density: 10.000000486134 + d= 0,ls=0.0,diis 1 -76.4660747811 -8.55D+01 9.22D-05 1.16D-04 93.9 + Grid integrated density: 10.000000486371 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660881703 -1.19D-05 2.17D-05 8.19D-06 21.9 - Grid integrated density: 10.000000485830 + d= 0,ls=0.0,diis 2 -76.4660876998 -1.29D-05 2.26D-05 8.87D-06 94.4 + Grid integrated density: 10.000000486055 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660873439 8.26D-07 1.39D-05 1.77D-05 22.0 - Grid integrated density: 10.000000486064 + d= 0,ls=0.0,diis 3 -76.4660868173 8.83D-07 1.44D-05 1.91D-05 95.0 + Grid integrated density: 10.000000486298 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660888240 -1.48D-06 1.71D-06 3.57D-07 22.1 - Grid integrated density: 10.000000486040 + d= 0,ls=0.0,diis 4 -76.4660884191 -1.60D-06 1.78D-06 3.86D-07 95.5 + Grid integrated density: 10.000000486274 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660888527 -2.88D-08 1.05D-07 3.93D-10 22.1 - Grid integrated density: 10.000000486038 + d= 0,ls=0.0,diis 5 -76.4660884502 -3.11D-08 1.10D-07 4.26D-10 96.1 + Grid integrated density: 10.000000486272 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4660888528 -4.32D-11 1.68D-08 2.63D-12 22.2 + d= 0,ls=0.0,diis 6 -76.4660884503 -4.63D-11 1.75D-08 2.85D-12 96.6 - Total DFT energy = -76.466088852787 - One electron energy = -122.758837911962 - Coulomb energy = 46.543350772577 - Exchange-Corr. energy = -9.311923003289 - Nuclear repulsion energy = 9.061321289886 + Total DFT energy = -76.466088450262 + One electron energy = -122.758680512579 + Coulomb energy = 46.543251020762 + Exchange-Corr. energy = -9.311914975085 + Nuclear repulsion energy = 9.061256016640 - Numeric. integr. density = 10.000000486038 + Numeric. integr. density = 10.000000486272 - Total iterative time = 0.6s + Total iterative time = 3.4s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878197D+01 - MO Center= -2.5D-10, 2.1D-19, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878198D+01 + MO Center= -2.5D-10, -1.3D-18, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974024 1 O s + 1 0.974023 1 O s 3 0.050586 1 O s - Vector 2 Occ=2.000000D+00 E=-9.314535D-01 - MO Center= -1.5D-09, 1.0D-16, -8.5D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.314615D-01 + MO Center= -1.5D-09, -1.6D-15, -8.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482370 1 O s 4 0.280568 1 O s + 2 0.482364 1 O s 4 0.280564 1 O s + 3 0.143164 1 O s 47 0.094608 2 H s + 70 0.094608 3 H s 11 -0.082288 1 O pz + 48 0.079102 2 H s 71 0.079102 3 H s + 8 -0.069963 1 O pz 5 0.033846 1 O s - Vector 3 Occ=2.000000D+00 E=-4.828559D-01 - MO Center= 1.8D-09, 4.3D-16, -9.7D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.828191D-01 + MO Center= 1.8D-09, -7.8D-16, -9.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.325425 1 O px 6 0.301140 1 O px - 48 0.225899 2 H s 71 -0.225899 3 H s + 9 0.325437 1 O px 6 0.301145 1 O px + 48 0.225884 2 H s 71 -0.225884 3 H s + 47 0.147192 2 H s 70 -0.147192 3 H s + 12 0.144813 1 O px 49 0.052507 2 H s + 72 -0.052507 3 H s 56 0.025100 2 H pz - Vector 4 Occ=2.000000D+00 E=-3.477061D-01 - MO Center= 4.8D-11, -2.7D-16, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.477396D-01 + MO Center= 2.0D-10, 5.9D-15, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.358928 1 O pz 4 0.345906 1 O s - 8 0.319709 1 O pz 14 0.205273 1 O pz - 2 0.201031 1 O s 48 -0.175787 2 H s - 71 -0.175787 3 H s + 11 0.358907 1 O pz 4 0.345931 1 O s + 8 0.319695 1 O pz 14 0.205242 1 O pz + 2 0.201063 1 O s 48 -0.175801 2 H s + 71 -0.175801 3 H s 5 0.101914 1 O s + 47 -0.086982 2 H s 70 -0.086982 3 H s - Vector 5 Occ=2.000000D+00 E=-2.696347D-01 - MO Center= -3.0D-10, 1.0D-15, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.696372D-01 + MO Center= -3.2D-10, 2.0D-15, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428248 1 O py 7 0.365077 1 O py - 13 0.324431 1 O py + 10 0.428249 1 O py 7 0.365078 1 O py + 13 0.324433 1 O py 16 0.054587 1 O py + 55 0.031242 2 H py 78 0.031242 3 H py - Vector 6 Occ=0.000000D+00 E=-3.245568D-02 - MO Center= 1.3D-08, -4.7D-16, -7.8D-01, r^2= 7.2D+00 + Vector 6 Occ=0.000000D+00 E=-3.245923D-02 + MO Center= 8.4D-09, -4.7D-13, -7.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.477586 1 O s 50 -0.462191 2 H s - 73 -0.462190 3 H s 4 0.364709 1 O s - 49 -0.352167 2 H s 72 -0.352167 3 H s - 14 -0.192598 1 O pz 2 0.150728 1 O s + 5 0.477437 1 O s 50 -0.462160 2 H s + 73 -0.462160 3 H s 4 0.364650 1 O s + 49 -0.352099 2 H s 72 -0.352099 3 H s + 14 -0.192634 1 O pz 2 0.150719 1 O s + 48 -0.144281 2 H s 71 -0.144281 3 H s - Vector 7 Occ=0.000000D+00 E= 1.512127D-02 - MO Center= -4.6D-08, 1.7D-15, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.512207D-02 + MO Center= -1.4D-08, -1.5D-13, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.638851 2 H s 73 -2.638851 3 H s - 49 0.805533 2 H s 72 -0.805533 3 H s - 15 -0.644297 1 O px 12 -0.340973 1 O px - 48 0.158707 2 H s 71 -0.158707 3 H s + 50 2.639094 2 H s 73 -2.639094 3 H s + 49 0.805567 2 H s 72 -0.805567 3 H s + 15 -0.644243 1 O px 12 -0.340934 1 O px + 48 0.158699 2 H s 71 -0.158699 3 H s + 9 -0.128102 1 O px 59 0.103237 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.589402D-02 - MO Center= 1.9D-07, -6.9D-15, -7.0D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.589081D-02 + MO Center= 2.9D-08, -2.9D-12, -7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.381366 1 O s 49 -2.120405 2 H s - 72 -2.120405 3 H s 4 1.363587 1 O s - 17 -1.133540 1 O pz 50 -1.021625 2 H s - 73 -1.021625 3 H s 57 0.681010 2 H px - 80 -0.681010 3 H px 59 -0.546620 2 H pz + 5 5.380961 1 O s 49 -2.120216 2 H s + 72 -2.120216 3 H s 4 1.363422 1 O s + 17 -1.133565 1 O pz 50 -1.021600 2 H s + 73 -1.021600 3 H s 57 0.680807 2 H px + 80 -0.680807 3 H px 59 -0.546786 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.424097D-02 - MO Center= 1.4D-09, 2.1D-15, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.424275D-02 + MO Center= 1.8D-09, 3.8D-12, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.490834 1 O py 58 -0.306625 2 H py - 81 -0.306625 3 H py + 16 1.490699 1 O py 58 -0.306509 2 H py + 81 -0.306509 3 H py 10 -0.144142 1 O py + 29 -0.135048 1 O d -1 7 -0.133927 1 O py + 13 -0.063387 1 O py 65 0.044400 2 H d -2 + 88 -0.044400 3 H d -2 66 -0.030891 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.900662D-02 - MO Center= -3.1D-07, 1.6D-14, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.901194D-02 + MO Center= 1.3D-07, 1.0D-12, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.458190 1 O pz 49 0.565358 2 H s - 72 0.565356 3 H s 50 -0.363279 2 H s - 73 -0.363281 3 H s 59 -0.310308 2 H pz - 82 -0.310308 3 H pz 5 0.288353 1 O s - 57 0.284593 2 H px 80 -0.284593 3 H px + 17 1.458111 1 O pz 49 0.565299 2 H s + 72 0.565300 3 H s 50 -0.363337 2 H s + 73 -0.363336 3 H s 59 -0.310285 2 H pz + 82 -0.310284 3 H pz 5 0.288697 1 O s + 57 0.284629 2 H px 80 -0.284628 3 H px - Vector 11 Occ=0.000000D+00 E= 1.007045D-01 - MO Center= 1.5D-07, -5.0D-16, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.006998D-01 + MO Center= -1.5D-07, 4.2D-14, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.901610 2 H s 73 -2.901609 3 H s - 49 2.121749 2 H s 72 -2.121749 3 H s - 15 -1.547828 1 O px 57 -0.927143 2 H px - 80 -0.927142 3 H px 59 0.911887 2 H pz - 82 -0.911887 3 H pz 12 -0.540279 1 O px + 50 2.901474 2 H s 73 -2.901474 3 H s + 49 2.121522 2 H s 72 -2.121521 3 H s + 15 -1.547101 1 O px 57 -0.927243 2 H px + 80 -0.927243 3 H px 59 0.911901 2 H pz + 82 -0.911901 3 H pz 12 -0.539944 1 O px - Vector 12 Occ=0.000000D+00 E= 1.476278D-01 - MO Center= 8.2D-08, 7.9D-15, 6.4D-01, r^2= 8.8D+00 + Vector 12 Occ=0.000000D+00 E= 1.476224D-01 + MO Center= 5.3D-09, 3.5D-13, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.209264 1 O px 49 -2.839203 2 H s - 72 2.839203 3 H s 50 -2.165499 2 H s - 73 2.165499 3 H s 12 1.384447 1 O px - 48 -0.935920 2 H s 71 0.935920 3 H s - 31 0.576695 1 O d 1 + 15 3.209385 1 O px 49 -2.839442 2 H s + 72 2.839442 3 H s 50 -2.166161 2 H s + 73 2.166161 3 H s 12 1.384228 1 O px + 48 -0.935735 2 H s 71 0.935735 3 H s + 31 0.576583 1 O d 1 59 -0.144493 2 H pz - Vector 13 Occ=0.000000D+00 E= 1.681927D-01 - MO Center= 9.9D-08, -5.8D-15, -1.9D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.681999D-01 + MO Center= 6.2D-10, -2.2D-13, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.367702 1 O s 49 -1.616449 2 H s - 72 -1.616450 3 H s 59 -0.988494 2 H pz - 82 -0.988494 3 H pz 57 -0.622221 2 H px - 80 0.622220 3 H px 17 0.469731 1 O pz - 4 0.425757 1 O s 30 -0.427175 1 O d 0 + 5 3.364801 1 O s 49 -1.615186 2 H s + 72 -1.615186 3 H s 59 -0.988528 2 H pz + 82 -0.988528 3 H pz 57 -0.622635 2 H px + 80 0.622635 3 H px 17 0.470207 1 O pz + 30 -0.427302 1 O d 0 4 0.425070 1 O s - Vector 14 Occ=0.000000D+00 E= 1.912430D-01 - MO Center= 1.1D-08, -7.3D-15, -5.1D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.912497D-01 + MO Center= 5.5D-09, -3.0D-13, -5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.585244 2 H py 81 -1.585244 3 H py - 28 -0.469546 1 O d -2 55 0.229767 2 H py - 78 -0.229767 3 H py 65 -0.185143 2 H d -2 - 88 -0.185143 3 H d -2 66 0.167320 2 H d -1 - 89 -0.167320 3 H d -1 + 58 1.585362 2 H py 81 -1.585362 3 H py + 28 -0.469452 1 O d -2 55 0.229735 2 H py + 78 -0.229735 3 H py 65 -0.185141 2 H d -2 + 88 -0.185141 3 H d -2 66 0.167329 2 H d -1 + 89 -0.167329 3 H d -1 41 0.072159 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.134187D-01 - MO Center= -1.3D-08, -1.4D-13, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.134008D-01 + MO Center= -5.0D-09, -1.6D-11, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.979119 1 O py 58 -1.717257 2 H py - 81 -1.717257 3 H py 13 1.484929 1 O py - 29 -0.396451 1 O d -1 55 -0.271562 2 H py - 78 -0.271562 3 H py 65 0.245475 2 H d -2 - 88 -0.245475 3 H d -2 + 16 1.978912 1 O py 58 -1.717053 2 H py + 81 -1.717053 3 H py 13 1.484765 1 O py + 29 -0.396490 1 O d -1 55 -0.271547 2 H py + 78 -0.271547 3 H py 65 0.245412 2 H d -2 + 88 -0.245412 3 H d -2 66 -0.133751 2 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.154068D-01 - MO Center= -1.2D-07, 1.3D-13, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.153942D-01 + MO Center= -1.1D-09, 1.5D-11, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.599836 1 O s 49 -3.860381 2 H s - 72 -3.860378 3 H s 17 -2.510005 1 O pz - 14 -1.999750 1 O pz 4 1.470859 1 O s - 48 -1.081949 2 H s 71 -1.081949 3 H s - 59 0.619479 2 H pz 82 0.619480 3 H pz + 5 7.600652 1 O s 49 -3.860657 2 H s + 72 -3.860657 3 H s 17 -2.509863 1 O pz + 14 -1.999638 1 O pz 4 1.470726 1 O s + 48 -1.082093 2 H s 71 -1.082093 3 H s + 59 0.618875 2 H pz 82 0.618875 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.080936D-01 - MO Center= -1.7D-06, -2.2D-15, -3.0D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.080972D-01 + MO Center= 9.9D-09, -1.5D-14, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.078680 2 H px 80 4.078696 3 H px - 15 -3.395086 1 O px 49 -3.292612 2 H s - 72 3.292651 3 H s 59 1.750097 2 H pz - 82 -1.750083 3 H pz 12 -1.184496 1 O px - 50 0.814122 2 H s 73 -0.814116 3 H s + 57 4.080676 2 H px 80 4.080676 3 H px + 15 -3.393998 1 O px 49 -3.298169 2 H s + 72 3.298169 3 H s 59 1.749510 2 H pz + 82 -1.749511 3 H pz 12 -1.183890 1 O px + 50 0.813209 2 H s 73 -0.813209 3 H s - Vector 18 Occ=0.000000D+00 E= 3.127190D-01 - MO Center= 2.6D-06, -2.5D-16, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.127161D-01 + MO Center= 1.3D-07, 3.5D-14, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.721472 1 O s 49 -4.883797 2 H s - 72 -4.883768 3 H s 4 4.128389 1 O s - 57 2.078889 2 H px 80 -2.078856 3 H px - 59 -1.799528 2 H pz 82 -1.799540 3 H pz - 50 -0.752436 2 H s 73 -0.752441 3 H s + 5 8.721531 1 O s 49 -4.883776 2 H s + 72 -4.883775 3 H s 4 4.127974 1 O s + 57 2.078560 2 H px 80 -2.078560 3 H px + 59 -1.799873 2 H pz 82 -1.799872 3 H pz + 50 -0.752452 2 H s 73 -0.752452 3 H s - Vector 19 Occ=0.000000D+00 E= 3.245898D-01 - MO Center= -9.3D-07, 2.9D-16, -9.2D-01, r^2= 7.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.245809D-01 + MO Center= -1.4D-07, 3.2D-14, -9.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.791505 2 H s 72 -7.791508 3 H s - 57 -2.966388 2 H px 80 -2.966390 3 H px - 59 2.181761 2 H pz 82 -2.181762 3 H pz - 50 2.023030 2 H s 73 -2.023030 3 H s - 15 -1.977074 1 O px 12 -1.663732 1 O px + 49 7.790447 2 H s 72 -7.790448 3 H s + 57 -2.964795 2 H px 80 -2.964795 3 H px + 59 2.182745 2 H pz 82 -2.182745 3 H pz + 50 2.023359 2 H s 73 -2.023359 3 H s + 15 -1.977893 1 O px 12 -1.663978 1 O px - Vector 20 Occ=0.000000D+00 E= 4.551521D-01 - MO Center= 2.1D-07, 1.4D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.551482D-01 + MO Center= 2.2D-09, 2.0D-13, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.737127 2 H s 72 -9.737128 3 H s - 12 -3.607945 1 O px 15 -3.024541 1 O px - 57 -2.487409 2 H px 80 -2.487408 3 H px - 31 -1.948974 1 O d 1 48 1.904926 2 H s - 71 -1.904926 3 H s 50 1.505896 2 H s + 49 9.739852 2 H s 72 -9.739852 3 H s + 12 -3.607126 1 O px 15 -3.024287 1 O px + 57 -2.488467 2 H px 80 -2.488467 3 H px + 31 -1.948488 1 O d 1 48 1.904256 2 H s + 71 -1.904257 3 H s 50 1.506150 2 H s - Vector 21 Occ=0.000000D+00 E= 4.956112D-01 - MO Center= -9.7D-08, -5.9D-15, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.956347D-01 + MO Center= 1.9D-09, 3.4D-14, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.877181 1 O s 49 -4.388638 2 H s - 72 -4.388634 3 H s 4 1.541557 1 O s - 32 1.197921 1 O d 2 59 -1.118765 2 H pz - 82 -1.118765 3 H pz 17 -0.926064 1 O pz - 30 -0.906575 1 O d 0 14 0.883232 1 O pz + 5 6.874387 1 O s 49 -4.387014 2 H s + 72 -4.387014 3 H s 4 1.540278 1 O s + 32 1.198037 1 O d 2 59 -1.118667 2 H pz + 82 -1.118667 3 H pz 17 -0.925900 1 O pz + 30 -0.906892 1 O d 0 14 0.883846 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.446722D-01 - MO Center= -7.0D-08, -5.4D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.446557D-01 + MO Center= 6.8D-10, -1.4D-13, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.206597 1 O s 49 -2.032973 2 H s - 72 -2.032974 3 H s 14 -1.969312 1 O pz - 17 -1.900854 1 O pz 30 1.615461 1 O d 0 - 4 1.011732 1 O s 59 1.001252 2 H pz - 82 1.001252 3 H pz 57 0.619758 2 H px + 5 3.209546 1 O s 49 -2.034808 2 H s + 72 -2.034808 3 H s 14 -1.969864 1 O pz + 17 -1.901254 1 O pz 30 1.615684 1 O d 0 + 4 1.012709 1 O s 59 1.000807 2 H pz + 82 1.000807 3 H pz 57 0.620119 2 H px + + Vector 23 Occ=0.000000D+00 E= 5.665464D-01 + MO Center= 2.0D-09, 2.8D-12, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.543717 1 O py 13 1.370522 1 O py + 29 -1.358645 1 O d -1 58 -1.351417 2 H py + 81 -1.351417 3 H py 66 -0.385336 2 H d -1 + 89 -0.385336 3 H d -1 55 -0.318923 2 H py + 78 -0.318923 3 H py 65 0.196989 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.685132D-01 + MO Center= -5.6D-10, -3.0D-13, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.932053 1 O d -2 58 -1.710746 2 H py + 81 1.710746 3 H py 65 0.574743 2 H d -2 + 88 0.574743 3 H d -2 55 -0.489828 2 H py + 78 0.489828 3 H py 66 -0.415702 2 H d -1 + 89 0.415702 3 H d -1 41 -0.216564 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.585978D-01 + MO Center= 3.0D-10, 8.5D-15, -9.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.435559 1 O s 48 2.241220 2 H s + 71 2.241220 3 H s 49 -2.036073 2 H s + 72 -2.036073 3 H s 4 -1.332119 1 O s + 32 -1.241753 1 O d 2 17 -0.657716 1 O pz + 30 0.630713 1 O d 0 57 0.633702 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.872781D-01 + MO Center= -1.3D-09, -2.8D-12, -5.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.955607 1 O py 58 -1.518363 2 H py + 81 -1.518363 3 H py 29 -1.287811 1 O d -1 + 65 0.953601 2 H d -2 88 -0.953601 3 H d -2 + 16 0.817211 1 O py 55 -0.582636 2 H py + 78 -0.582636 3 H py 10 -0.445321 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.025573D-01 + MO Center= 1.7D-09, 8.8D-13, 6.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.819483 1 O s 4 8.744623 1 O s + 14 -6.365471 1 O pz 49 -5.747423 2 H s + 72 -5.747423 3 H s 48 -4.419611 2 H s + 71 -4.419611 3 H s 54 1.461655 2 H px + 77 -1.461655 3 H px 17 -1.298740 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.373393D-01 + MO Center= 8.7D-10, -4.9D-13, -5.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.232835 1 O py 29 0.764967 1 O d -1 + 66 -0.647628 2 H d -1 89 -0.647628 3 H d -1 + 10 -0.374056 1 O py 65 -0.365031 2 H d -2 + 88 0.365031 3 H d -2 58 -0.290883 2 H py + 81 -0.290883 3 H py 7 -0.149360 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.379975D-01 + MO Center= 4.3D-09, -5.7D-14, -7.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.166261 2 H s 71 -2.166261 3 H s + 49 -2.078364 2 H s 72 2.078364 3 H s + 31 -1.728744 1 O d 1 12 -0.995393 1 O px + 59 -0.719080 2 H pz 82 0.719080 3 H pz + 57 0.468941 2 H px 80 0.468941 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.690723D-01 + MO Center= 6.7D-09, 1.5D-13, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.910894 2 H d -1 89 -0.910894 3 H d -1 + 58 0.642961 2 H py 81 -0.642961 3 H py + 65 -0.468130 2 H d -2 88 -0.468130 3 H d -2 + 28 -0.193028 1 O d -2 23 -0.112887 1 O d -2 + 41 0.040363 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.901729D-01 + MO Center= 6.7D-10, -9.8D-14, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.773730 1 O px 15 3.185415 1 O px + 49 -3.029665 2 H s 72 3.029665 3 H s + 59 -2.818501 2 H pz 82 2.818501 3 H pz + 48 -2.115509 2 H s 71 2.115509 3 H s + 57 -1.509787 2 H px 80 -1.509787 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.927820D-01 + MO Center= -1.8D-09, 1.4D-13, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.227948 1 O s 49 -2.615375 2 H s + 72 -2.615375 3 H s 48 2.205068 2 H s + 71 2.205068 3 H s 32 -1.657029 1 O d 2 + 30 -1.107013 1 O d 0 57 1.029588 2 H px + 80 -1.029588 3 H px 14 0.895772 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.577363D-01 + MO Center= 1.6D-07, 4.1D-14, -8.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.684471 1 O s 5 4.872834 1 O s + 49 -4.272207 2 H s 72 -4.272206 3 H s + 59 -1.932567 2 H pz 82 -1.932567 3 H pz + 57 1.861480 2 H px 80 -1.861479 3 H px + 14 1.253933 1 O pz 68 -1.108713 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.647239D-01 + MO Center= -1.6D-07, -2.1D-14, -5.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.909431 2 H s 72 -7.909432 3 H s + 57 -3.864425 2 H px 80 -3.864425 3 H px + 31 2.130977 1 O d 1 48 -1.771685 2 H s + 71 1.771685 3 H s 12 1.303505 1 O px + 59 1.276345 2 H pz 69 1.280635 2 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.851607D-01 + MO Center= -1.9D-09, -2.2D-13, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.794952 2 H d -1 89 0.794952 3 H d -1 + 29 -0.680402 1 O d -1 13 -0.552996 1 O py + 65 -0.501542 2 H d -2 88 0.501542 3 H d -2 + 58 0.463614 2 H py 81 0.463614 3 H py + 10 -0.421070 1 O py 16 -0.397805 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.726450D-01 + MO Center= 7.5D-11, -5.8D-15, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.655161 1 O d 1 48 -1.458616 2 H s + 71 1.458616 3 H s 49 1.385402 2 H s + 72 -1.385402 3 H s 68 -1.037401 2 H d 1 + 91 -1.037401 3 H d 1 67 0.978697 2 H d 0 + 90 -0.978697 3 H d 0 12 -0.487480 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.020298D+00 + MO Center= 7.6D-09, -3.2D-14, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.482080 1 O s 48 -1.193392 2 H s + 71 -1.193393 3 H s 69 1.025945 2 H d 2 + 92 1.025945 3 H d 2 67 -0.829935 2 H d 0 + 90 -0.829935 3 H d 0 5 0.801986 1 O s + 57 -0.642309 2 H px 80 0.642309 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.032518D+00 + MO Center= -7.2D-10, 1.4D-13, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.331697 2 H d -2 88 -1.331697 3 H d -2 + 28 1.264015 1 O d -2 66 -0.688616 2 H d -1 + 89 0.688616 3 H d -1 58 0.416559 2 H py + 81 -0.416559 3 H py 55 -0.101681 2 H py + 78 0.101681 3 H py 23 -0.065567 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083998D+00 + MO Center= -7.0D-09, 5.9D-14, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.626670 1 O px 49 -10.722469 2 H s + 72 10.722469 3 H s 48 -8.536476 2 H s + 71 8.536476 3 H s 31 4.890925 1 O d 1 + 57 2.630841 2 H px 80 2.630841 3 H px + 15 2.232260 1 O px 54 1.661348 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288012D+00 + MO Center= 1.7D-08, -1.0D-13, -2.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.725635 1 O d -2 55 -2.167683 2 H py + 78 2.167683 3 H py 58 -1.308538 2 H py + 81 1.308538 3 H py 66 -1.037465 2 H d -1 + 89 1.037465 3 H d -1 65 0.865076 2 H d -2 + 88 0.865076 3 H d -2 41 -0.319446 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.316654D+00 + MO Center= -3.5D-10, -9.2D-15, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.113507 1 O pz 30 -2.714331 1 O d 0 + 4 2.264928 1 O s 56 -2.112270 2 H pz + 79 -2.112270 3 H pz 32 2.029627 1 O d 2 + 5 1.811938 1 O s 49 -1.431688 2 H s + 72 -1.431688 3 H s 54 -1.225963 2 H px + + Vector 42 Occ=0.000000D+00 E= 1.342236D+00 + MO Center= -1.7D-08, 6.1D-14, -4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.160011 1 O py 55 -2.206184 2 H py + 78 -2.206184 3 H py 29 -2.096217 1 O d -1 + 58 -1.386654 2 H py 81 -1.386654 3 H py + 65 1.116806 2 H d -2 88 -1.116806 3 H d -2 + 16 0.858133 1 O py 66 -0.808435 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.531046D+00 + MO Center= -6.5D-10, -1.6D-13, -9.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.275204 1 O s 5 9.538434 1 O s + 49 -6.896321 2 H s 72 -6.896321 3 H s + 14 -6.198648 1 O pz 48 -5.788535 2 H s + 71 -5.788535 3 H s 54 2.791619 2 H px + 77 -2.791619 3 H px 17 -1.523459 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.579490D+00 + MO Center= 2.8D-09, 4.0D-15, -5.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.368702 1 O px 48 -3.885554 2 H s + 71 3.885554 3 H s 49 -2.859038 2 H s + 72 2.859038 3 H s 56 -2.547880 2 H pz + 79 2.547880 3 H pz 15 2.082935 1 O px + 59 -2.088766 2 H pz 82 2.088766 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.678147D+00 + MO Center= 2.9D-08, -2.0D-15, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.199260 2 H s 72 -4.199259 3 H s + 12 4.171450 1 O px 48 -2.575965 2 H s + 71 2.575965 3 H s 31 2.046500 1 O d 1 + 57 -1.968234 2 H px 80 -1.968234 3 H px + 54 -1.711231 2 H px 77 -1.711231 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.797652D+00 + MO Center= -2.1D-08, -1.7D-14, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.351863 2 H s 72 -1.351863 3 H s + 5 1.314724 1 O s 14 1.141434 1 O pz + 2 0.914805 1 O s 48 0.811960 2 H s + 71 0.811961 3 H s 4 0.798483 1 O s + 68 -0.708536 2 H d 1 91 0.708536 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.928607D+00 + MO Center= -2.8D-09, 3.2D-13, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.987351 1 O d -1 40 0.731119 1 O f -3 + 29 -0.626849 1 O d -1 16 0.360757 1 O py + 65 -0.281654 2 H d -2 88 0.281654 3 H d -2 + 58 -0.204071 2 H py 81 -0.204071 3 H py + 13 -0.202562 1 O py 66 0.083428 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.981922D+00 + MO Center= 2.8D-09, -1.1D-14, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.889983 1 O f -2 23 0.878072 1 O d -2 + 28 -0.855528 1 O d -2 65 0.260708 2 H d -2 + 88 0.260708 3 H d -2 66 -0.210970 2 H d -1 + 89 0.210970 3 H d -1 58 0.152837 2 H py + 81 -0.152837 3 H py 55 0.131688 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007886D+00 + MO Center= 6.1D-10, -1.4D-13, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.830836 1 O s 48 -6.252565 2 H s + 71 -6.252565 3 H s 14 -4.457598 1 O pz + 5 1.743129 1 O s 54 1.237291 2 H px + 77 -1.237291 3 H px 32 1.142687 1 O d 2 + 56 -1.138973 2 H pz 79 -1.138973 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.061367D+00 + MO Center= -3.6D-09, -1.1D-13, 2.3D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.722266 1 O s 5 4.774464 1 O s + 49 -3.906575 2 H s 72 -3.906575 3 H s + 14 -3.329898 1 O pz 48 -3.064325 2 H s + 71 -3.064325 3 H s 54 2.290870 2 H px + 77 -2.290870 3 H px 57 1.267864 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.106124D+00 + MO Center= -1.7D-11, -6.9D-14, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.290289 1 O f -1 29 -1.088132 1 O d -1 + 13 0.801614 1 O py 55 -0.495912 2 H py + 78 -0.495912 3 H py 66 0.379629 2 H d -1 + 89 0.379629 3 H d -1 65 0.377143 2 H d -2 + 88 -0.377143 3 H d -2 40 -0.214112 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116423D+00 + MO Center= 1.2D-08, -1.7D-15, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.071368 2 H s 72 -4.071368 3 H s + 31 1.994043 1 O d 1 54 -1.767069 2 H px + 77 -1.767069 3 H px 57 -1.670496 2 H px + 80 -1.670496 3 H px 9 -1.213595 1 O px + 56 1.172825 2 H pz 79 -1.172826 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.159082D+00 + MO Center= -1.5D-08, -3.0D-13, 8.6D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.004511 1 O s 48 -8.216367 2 H s + 71 -8.216368 3 H s 14 -5.785120 1 O pz + 32 2.084294 1 O d 2 5 1.810249 1 O s + 54 1.622583 2 H px 77 -1.622583 3 H px + 56 -1.189496 2 H pz 79 -1.189496 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.366776D+00 + MO Center= -9.9D-10, 9.3D-14, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.512671 1 O px 48 -11.477458 2 H s + 71 11.477457 3 H s 49 -8.285303 2 H s + 72 8.285303 3 H s 31 4.026674 1 O d 1 + 56 -2.481432 2 H pz 79 2.481432 3 H pz + 54 2.209730 2 H px 77 2.209730 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.373969D+00 + MO Center= 2.9D-10, 1.2D-13, 5.4D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.755949 1 O py 55 -2.412845 2 H py + 78 -2.412845 3 H py 40 1.478102 1 O f -3 + 29 -1.335578 1 O d -1 24 -1.071239 1 O d -1 + 58 -0.928982 2 H py 81 -0.928982 3 H py + 65 0.756561 2 H d -2 88 -0.756561 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.414668D+00 + MO Center= 2.3D-09, -1.9D-14, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.681746 1 O s 14 2.802936 1 O pz + 56 -2.362098 2 H pz 79 -2.362098 3 H pz + 30 -1.710391 1 O d 0 48 -1.173719 2 H s + 71 -1.173719 3 H s 25 -1.159106 1 O d 0 + 27 1.029700 1 O d 2 59 -0.955288 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.500810D+00 + MO Center= -2.0D-09, 7.4D-15, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.497368 2 H s 71 -4.497368 3 H s + 54 -2.699034 2 H px 77 -2.699034 3 H px + 31 -2.172480 1 O d 1 44 1.886609 1 O f 1 + 49 1.352883 2 H s 72 -1.352883 3 H s + 67 -1.115902 2 H d 0 90 1.115902 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549652D+00 + MO Center= 1.4D-09, -3.1D-14, -5.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.669129 2 H py 78 -2.669129 3 H py + 28 -1.967317 1 O d -2 41 1.703047 1 O f -2 + 23 -1.339019 1 O d -2 65 -0.917216 2 H d -2 + 88 -0.917216 3 H d -2 58 0.900938 2 H py + 81 -0.900938 3 H py 66 0.727916 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.230240D+00 + MO Center= 2.4D-08, 1.2D-16, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.838578 2 H s 71 -1.838578 3 H s + 12 -1.480454 1 O px 49 -1.109667 2 H s + 72 1.109667 3 H s 47 -0.949076 2 H s + 70 0.949075 3 H s 56 0.768090 2 H pz + 79 -0.768090 3 H pz 44 -0.713525 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.316132D+00 + MO Center= -2.1D-08, 1.8D-15, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.893101 1 O s 49 -1.163925 2 H s + 72 -1.163925 3 H s 47 -1.010074 2 H s + 70 -1.010074 3 H s 45 -0.862449 1 O f 2 + 32 0.755854 1 O d 2 30 -0.736127 1 O d 0 + 43 0.591779 1 O f 0 56 -0.563590 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.540678D+00 + MO Center= -2.4D-09, -3.3D-14, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.007028 1 O py 7 0.999859 1 O py + 61 -0.339237 2 H d -1 84 -0.339237 3 H d -1 + 60 0.320805 2 H d -2 83 -0.320805 3 H d -2 + 65 -0.281310 2 H d -2 88 0.281310 3 H d -2 + 16 -0.247313 1 O py 66 0.241566 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.642923D+00 + MO Center= 6.6D-09, 1.1D-15, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.623888 2 H d -1 84 -0.623888 3 H d -1 + 60 0.449497 2 H d -2 83 0.449497 3 H d -2 + 65 -0.422434 2 H d -2 88 -0.422434 3 H d -2 + 52 -0.302955 2 H py 75 0.302955 3 H py + 66 -0.267278 2 H d -1 89 0.267278 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.786520D+00 + MO Center= 2.1D-08, 5.6D-15, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.182827 1 O s 14 -1.850645 1 O pz + 48 -1.129688 2 H s 71 -1.129688 3 H s + 54 1.106756 2 H px 77 -1.106756 3 H px + 5 0.989220 1 O s 30 0.883668 1 O d 0 + 49 -0.731039 2 H s 72 -0.731039 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.866908D+00 + MO Center= -1.5D-08, -2.5D-15, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.622354 1 O px 48 -1.800332 2 H s + 71 1.800332 3 H s 31 1.409600 1 O d 1 + 54 -1.181179 2 H px 77 -1.181179 3 H px + 49 0.980021 2 H s 72 -0.980021 3 H s + 57 -0.957311 2 H px 80 -0.957311 3 H px + + Vector 65 Occ=0.000000D+00 E= 3.904845D+00 + MO Center= 4.0D-09, -4.3D-16, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.650841 1 O py 55 -1.082015 2 H py + 78 -1.082015 3 H py 29 -0.688488 1 O d -1 + 52 0.614057 2 H py 75 0.614057 3 H py + 60 0.557882 2 H d -2 83 -0.557882 3 H d -2 + 42 0.542289 1 O f -1 61 0.463283 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.989751D+00 + MO Center= -8.3D-09, -2.8D-15, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.637920 2 H py 78 -1.637920 3 H py + 28 -1.212235 1 O d -2 52 -0.881188 2 H py + 75 0.881188 3 H py 66 0.497541 2 H d -1 + 89 -0.497541 3 H d -1 60 -0.474719 2 H d -2 + 83 -0.474719 3 H d -2 23 -0.289495 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.002106D+00 + MO Center= 3.0D-09, -4.0D-14, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.136610 1 O py 55 -1.530610 2 H py + 78 -1.530610 3 H py 29 -0.851558 1 O d -1 + 52 0.751074 2 H py 75 0.751074 3 H py + 61 -0.594225 2 H d -1 84 -0.594225 3 H d -1 + 10 0.478773 1 O py 65 0.450976 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.005997D+00 + MO Center= -7.7D-09, 3.9D-14, -4.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.968846 1 O s 56 -2.339245 2 H pz + 79 -2.339245 3 H pz 14 1.516874 1 O pz + 30 -1.473464 1 O d 0 48 -1.353374 2 H s + 71 -1.353374 3 H s 5 1.301759 1 O s + 49 -1.193841 2 H s 72 -1.193841 3 H s + + Vector 69 Occ=0.000000D+00 E= 4.064918D+00 + MO Center= 1.3D-08, 1.9D-15, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.023363 1 O px 48 -3.314458 2 H s + 71 3.314458 3 H s 49 -2.529445 2 H s + 72 2.529445 3 H s 56 -2.006421 2 H pz + 79 2.006421 3 H pz 9 1.326689 1 O px + 59 -0.960982 2 H pz 82 0.960982 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.204448D+00 + MO Center= 3.6D-09, 1.5D-15, -2.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.444574 1 O s 5 4.554517 1 O s + 48 -3.956053 2 H s 71 -3.956053 3 H s + 49 -3.730490 2 H s 72 -3.730490 3 H s + 14 -3.049484 1 O pz 54 2.533956 2 H px + 77 -2.533956 3 H px 11 -1.975005 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.340922D+00 + MO Center= 1.6D-09, 2.2D-15, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.839381 1 O px 48 -3.066612 2 H s + 71 3.066612 3 H s 31 1.625406 1 O d 1 + 56 -0.851359 2 H pz 79 0.851359 3 H pz + 54 -0.788233 2 H px 77 -0.788233 3 H px + 51 0.749897 2 H px 74 0.749897 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.693084D+00 + MO Center= 1.5D-08, 9.1D-15, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.729242 1 O d -2 55 -1.648892 2 H py + 78 1.648892 3 H py 41 -1.327375 1 O f -2 + 28 0.856161 1 O d -2 60 0.848958 2 H d -2 + 83 0.848958 3 H d -2 61 -0.773480 2 H d -1 + 84 0.773480 3 H d -1 52 -0.393478 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.738226D+00 + MO Center= 3.9D-08, -6.7D-15, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.389517 2 H s 71 -5.389517 3 H s + 54 -3.795501 2 H px 77 -3.795500 3 H px + 49 3.626947 2 H s 72 -3.626947 3 H s + 9 -2.679311 1 O px 12 -2.237605 1 O px + 26 -1.513805 1 O d 1 57 -1.209610 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.782965D+00 + MO Center= -8.8D-10, 2.3D-15, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.134040 1 O px 49 -3.040460 2 H s + 72 3.040460 3 H s 56 -2.822191 2 H pz + 79 2.822191 3 H pz 48 -2.621596 2 H s + 71 2.621597 3 H s 9 2.255177 1 O px + 44 1.732564 1 O f 1 62 -0.925739 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.798822D+00 + MO Center= -3.7D-08, -1.3D-14, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.280660 1 O s 48 -3.350249 2 H s + 71 -3.350249 3 H s 5 2.037578 1 O s + 54 1.926430 2 H px 77 -1.926430 3 H px + 49 -1.713697 2 H s 72 -1.713698 3 H s + 14 -1.646321 1 O pz 11 -1.449748 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.998316D+00 + MO Center= -1.3D-08, -1.9D-15, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.797160 1 O py 13 1.777929 1 O py + 55 -1.566126 2 H py 78 -1.566127 3 H py + 24 -1.173639 1 O d -1 40 0.884983 1 O f -3 + 60 0.870027 2 H d -2 83 -0.870027 3 H d -2 + 7 -0.732041 1 O py 29 -0.692991 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.165172D+00 + MO Center= -1.3D-09, -2.9D-15, -8.4D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.798733 1 O s 48 -6.326508 2 H s + 71 -6.326508 3 H s 14 -3.572837 1 O pz + 5 1.990994 1 O s 27 1.974186 1 O d 2 + 56 -1.856472 2 H pz 79 -1.856472 3 H pz + 11 -1.558354 1 O pz 32 1.437993 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.611631D+00 + MO Center= -2.9D-09, 4.6D-15, -1.1D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.008940 1 O s 48 -5.932257 2 H s + 71 -5.932257 3 H s 14 -4.681953 1 O pz + 11 -3.011311 1 O pz 54 1.989462 2 H px + 77 -1.989462 3 H px 5 1.971224 1 O s + 25 1.231260 1 O d 0 49 -1.190624 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.948690D+00 + MO Center= 5.4D-10, 1.0D-14, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.352991 2 H s 71 8.352991 3 H s + 12 7.877762 1 O px 49 -4.140514 2 H s + 72 4.140514 3 H s 9 3.408434 1 O px + 31 2.613915 1 O d 1 26 2.209338 1 O d 1 + 54 1.998646 2 H px 77 1.998646 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129145D+00 + MO Center= -5.6D-10, -1.6D-16, 8.5D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.150092 1 O f -1 42 -0.715303 1 O f -1 + 33 -0.447251 1 O f -3 29 0.359550 1 O d -1 + 13 -0.355419 1 O py 55 0.254423 2 H py + 78 0.254423 3 H py 40 0.219890 1 O f -3 + 65 -0.188086 2 H d -2 88 0.188086 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.304435D+00 + MO Center= -6.4D-11, 3.3D-15, -1.7D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.240762 1 O s 36 0.929278 1 O f 0 + 14 -0.856390 1 O pz 48 -0.749292 2 H s + 71 -0.749292 3 H s 38 0.720395 1 O f 2 + 54 0.407424 2 H px 77 -0.407424 3 H px + 5 0.401456 1 O s 11 0.394181 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529774D+00 + MO Center= 1.8D-09, -1.4D-14, 1.2D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.974217 1 O d -1 33 -0.970072 1 O f -3 + 10 -0.675550 1 O py 19 -0.677818 1 O d -1 + 35 -0.453534 1 O f -1 29 -0.433544 1 O d -1 + 60 -0.395736 2 H d -2 83 0.395736 3 H d -2 + 52 0.354354 2 H py 75 0.354354 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.596311D+00 + MO Center= 9.4D-09, 1.1D-15, 6.6D-02, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.549120 1 O py 19 1.024151 1 O d -1 + 55 -0.783734 2 H py 78 -0.783734 3 H py + 24 -0.760482 1 O d -1 33 -0.712999 1 O f -3 + 40 0.498688 1 O f -3 66 -0.292987 2 H d -1 + 89 -0.292987 3 H d -1 65 0.291062 2 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.677521D+00 + MO Center= 2.3D-08, 6.3D-16, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.323898 1 O d 0 20 -1.098268 1 O d 0 + 14 -1.048705 1 O pz 4 0.732513 1 O s + 56 0.544226 2 H pz 79 0.544226 3 H pz + 22 -0.479018 1 O d 2 32 -0.459282 1 O d 2 + 11 -0.455153 1 O pz 54 0.410340 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.679156D+00 + MO Center= -2.3D-08, -3.1D-14, 3.4D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.978265 2 H s 71 -1.978265 3 H s + 9 -1.643815 1 O px 26 -1.069759 1 O d 1 + 39 1.023379 1 O f 3 54 -0.844314 2 H px + 77 -0.844314 3 H px 12 -0.801762 1 O px + 37 -0.713618 1 O f 1 31 -0.700272 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.690233D+00 + MO Center= -7.8D-09, 2.6D-14, 1.7D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.142760 1 O d -2 23 -1.070841 1 O d -2 + 55 0.967689 2 H py 78 -0.967689 3 H py + 41 0.634515 1 O f -2 34 -0.562454 1 O f -2 + 28 -0.419064 1 O d -2 65 -0.412569 2 H d -2 + 88 -0.412569 3 H d -2 58 0.277490 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.713975D+00 + MO Center= -4.5D-09, 3.3D-15, 1.0D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.209999 1 O f -2 23 1.190176 1 O d -2 + 18 -0.544787 1 O d -2 52 -0.436641 2 H py + 75 0.436641 3 H py 60 0.425776 2 H d -2 + 83 0.425776 3 H d -2 61 -0.380819 2 H d -1 + 84 0.380819 3 H d -1 28 -0.373750 1 O d -2 + + Vector 88 Occ=0.000000D+00 E= 6.883116D+00 + MO Center= -4.6D-09, 1.7D-15, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.427591 1 O pz 38 0.895251 1 O f 2 + 2 0.885040 1 O s 4 -0.858494 1 O s + 48 0.795244 2 H s 71 0.795244 3 H s + 36 -0.714660 1 O f 0 1 0.663147 1 O s + 56 -0.659378 2 H pz 79 -0.659378 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.242941D+00 + MO Center= 8.5D-09, -1.1D-15, 5.3D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.930663 1 O s 27 1.910227 1 O d 2 + 25 -1.431634 1 O d 0 48 -1.325325 2 H s + 71 -1.325325 3 H s 22 -0.986287 1 O d 2 + 56 -0.930858 2 H pz 79 -0.930858 3 H pz + 47 -0.791330 2 H s 70 -0.791330 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.272374D+00 + MO Center= -1.0D-08, 1.9D-15, 1.7D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.115571 2 H s 71 3.115571 3 H s + 12 2.974102 1 O px 26 2.483403 1 O d 1 + 9 1.883724 1 O px 49 -1.327591 2 H s + 72 1.327591 3 H s 37 -1.070892 1 O f 1 + 47 -1.071741 2 H s 70 1.071741 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.100647D+00 + MO Center= 1.8D-09, 7.0D-16, -8.6D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.024029 2 H s 71 -5.024029 3 H s + 9 -3.917202 1 O px 12 -3.031715 1 O px + 54 -1.991413 2 H px 77 -1.991413 3 H px + 56 1.893178 2 H pz 79 -1.893178 3 H pz + 49 1.786328 2 H s 72 -1.786328 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.443442D+01 + MO Center= -2.8D-09, 1.3D-15, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.469475 1 O s 1 4.647324 1 O s + 4 3.726204 1 O s 11 -2.921166 1 O pz + 48 -2.733346 2 H s 71 -2.733346 3 H s + 3 -2.691419 1 O s 54 1.999907 2 H px + 77 -1.999907 3 H px 56 -1.790305 2 H pz center of mass @@ -3944,9 +8946,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.302024144019 0.000000000000 0.000000010621 - 0.000000000000 6.503798720187 0.000000000000 - 0.000000010621 0.000000000000 4.201774576168 + 2.303030764920 0.000000000000 0.000000011008 + 0.000000000000 6.503835935650 0.000000000000 + 0.000000011008 0.000000000000 4.200805170730 Multipole analysis of the density --------------------------------- @@ -3957,14 +8959,14 @@ TDDFT h2o BP86/aug-cc-pVTZ 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 -0.713808 -0.357932 -0.357932 0.002055 + 1 0 0 1 -0.713914 -0.357876 -0.357876 0.001837 - 2 2 0 0 -3.379426 -3.774288 -3.774288 4.169151 + 2 2 0 0 -3.379994 -3.774092 -3.774092 4.168189 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 -5.847335 -2.923667 -2.923667 0.000000 + 2 0 2 0 -5.847329 -2.923664 -2.923664 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.839239 -3.448418 -3.448418 2.057597 + 2 0 0 2 -4.838794 -3.448645 -3.448645 2.058496 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -4002,7 +9004,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -4023,84 +9025,101 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000486039 + Grid integrated density: 10.000000486272 Requested integration accuracy: 0.10E-13 - SCF residual: 3.354722239186381E-007 + SCF residual: 3.492362001518590E-007 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 53.2 + Start time 97.4 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 -File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.95D+01 53.6 - 2 6 4.84D+01 54.2 - 3 9 7.72D+00 54.7 - 4 12 1.26D+00 55.3 - 5 15 1.08D-01 55.8 - 6 18 4.32D-03 56.4 - 7 21 7.05D-04 57.0 - 8 24 4.99D-05 57.6 + 1 3 2.14D+00 102.1 + 2 6 1.86D+00 107.3 + 3 9 1.59D-01 112.1 + 4 12 1.69D-02 117.0 + 5 15 4.72D-04 121.8 + 6 18 6.22D-05 126.2 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0362 -0.0000 -0.0000 + 1 11.0359 -0.0000 -0.0000 2 -0.0000 10.7148 0.0000 - 3 -0.0000 -0.0000 10.7401 + 3 -0.0000 0.0000 10.7404 + + Imaginary part: + + 1 2 3 + 1 0.0425 -0.0000 -0.0000 + 2 0.0000 0.0971 0.0000 + 3 -0.0000 0.0000 0.0578 + + ------------------------------------------ + average: 10.83037 + I 0.06578 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0361761 -0.0000000 -0.0000000 - Y -0.0000000 10.7148464 0.0000000 - Z -0.0000000 -0.0000000 10.7401310 + X 11.0358710 -0.0000000 -0.0000000 + Y -0.0000000 10.7148398 0.0000000 + Z -0.0000000 0.0000000 10.7404090 ----------------------------------------------- - Eigenvalues = 11.0361761 10.7148464 10.7401310 - Isotropic = 10.8303845 - Anisotropic = 0.2526756 + Eigenvalues = 11.0358710 10.7148398 10.7404090 + Isotropic = 10.8303733 + Anisotropic = 0.3090409 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0424818 -0.0000000 -0.0000000 + Y 0.0000000 0.0970793 0.0000000 + Z -0.0000000 0.0000000 0.0577787 + ----------------------------------------------- + Eigenvalues = 0.0424818 0.0970793 0.0577787 + Isotropic = 0.0657799 + Anisotropic = 0.0487822 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0425 -0.0000 -0.0000 - 2 -0.0000 0.0971 0.0000 - 3 0.0000 -0.0000 0.0578 - - average: 10.8303844850396 + I 6.578274110990913E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4213 -0.0000 - 2 0.7470 0.0000 0.0000 - 3 0.0000 -0.0000 0.0000 + 1 -0.0000 0.4211 -0.0000 + 2 0.7472 -0.0000 0.0000 + 3 -0.0000 -0.0000 0.0000 Imaginary part: 1 2 3 - 1 -0.0000 -0.0365 -0.0000 - 2 -0.0802 -0.0000 -0.0000 - 3 -0.0000 0.0000 -0.0000 - average: 1.384616661661071E-008 + I -1.121569656620328E-008 - - Exiting AOResponse driver routine - Stepsize : 1.040735578418327E-002 + 1 -0.0000 0.0364 -0.0000 + 2 0.0803 -0.0000 0.0000 + 3 -0.0000 -0.0000 0.0000 - 1593.06 REAL 0.835643 - 1593.06 IMAGINARY 0.000309 - 1593.06 TOTAL 0.835952 + ------------------------------------------ + average: -0.00000 + I -0.00000 + + Exiting AOResponse driver routine + Stepsize : 1.040735582612553E-002 + + 1593.06 REAL 0.905025 + 1593.06 IMAGINARY 0.000334 + 1593.06 TOTAL 0.905359 Writing mini: ./h2o_raman_4.raman_0007-0009_nblock @@ -4156,9 +9175,9 @@ Writing modecounter= 1 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -4184,7 +9203,7 @@ Writing modecounter= 1 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. @@ -4196,262 +9215,976 @@ Writing modecounter= 1 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 26.4 - Time prior to 1st pass: 26.4 + Time after variat. SCF: 126.5 + Time prior to 1st pass: 126.5 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411524259 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000447668 + Grid integrated density: 10.000000446761 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13067212 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136072 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660601715 -8.55D+01 8.74D-05 1.03D-04 26.6 - Grid integrated density: 10.000000446923 + d= 0,ls=0.0,diis 1 -76.4660586032 -8.55D+01 8.94D-05 1.09D-04 127.2 + Grid integrated density: 10.000000446005 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660642785 -4.11D-06 3.95D-05 4.93D-05 26.7 - Grid integrated density: 10.000000447502 + d= 0,ls=0.0,diis 2 -76.4660629339 -4.33D-06 4.05D-05 5.18D-05 127.6 + Grid integrated density: 10.000000446597 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660648942 -6.16D-07 1.99D-05 4.30D-05 26.7 - Grid integrated density: 10.000000447189 + d= 0,ls=0.0,diis 3 -76.4660635720 -6.38D-07 2.04D-05 4.53D-05 128.2 + Grid integrated density: 10.000000446277 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660684342 -3.54D-06 1.07D-06 8.16D-08 26.8 - Grid integrated density: 10.000000447198 + d= 0,ls=0.0,diis 4 -76.4660673084 -3.74D-06 1.08D-06 8.34D-08 128.8 + Grid integrated density: 10.000000446286 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660684416 -7.40D-09 1.42D-07 1.79D-09 26.9 + d= 0,ls=0.0,diis 5 -76.4660673159 -7.55D-09 1.45D-07 1.87D-09 129.4 - Total DFT energy = -76.466068441642 - One electron energy = -122.699711950543 - Coulomb energy = 46.514738372017 - Exchange-Corr. energy = -9.308566845523 - Nuclear repulsion energy = 9.027471982407 + Total DFT energy = -76.466067315936 + One electron energy = -122.698324958760 + Coulomb energy = 46.514054112717 + Exchange-Corr. energy = -9.308488657158 + Nuclear repulsion energy = 9.026692187265 - Numeric. integr. density = 10.000000447198 + Numeric. integr. density = 10.000000446286 - Total iterative time = 0.4s + Total iterative time = 2.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878236D+01 - MO Center= 1.1D-09, -9.4D-19, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878237D+01 + MO Center= 1.2D-09, 2.4D-15, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.973940 1 O s + 1 0.973938 1 O s 3 0.050588 1 O s - Vector 2 Occ=2.000000D+00 E=-9.297151D-01 - MO Center= 1.1D-08, -5.9D-16, -8.3D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.296812D-01 + MO Center= 1.1D-08, 1.4D-12, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.483050 1 O s 4 0.282632 1 O s + 2 0.483061 1 O s 4 0.282675 1 O s + 3 0.143327 1 O s 47 0.093893 2 H s + 70 0.093893 3 H s 11 -0.081783 1 O pz + 48 0.078210 2 H s 71 0.078210 3 H s + 8 -0.069239 1 O pz 5 0.034094 1 O s - Vector 3 Occ=2.000000D+00 E=-4.824867D-01 - MO Center= -1.4D-08, -2.7D-16, -9.7D-02, r^2= 7.9D-01 + Vector 3 Occ=2.000000D+00 E=-4.824587D-01 + MO Center= -1.5D-08, -1.9D-12, -9.7D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.325655 1 O px 6 0.300689 1 O px - 48 0.224764 2 H s 71 -0.224764 3 H s + 9 0.325666 1 O px 6 0.300682 1 O px + 48 0.224732 2 H s 71 -0.224732 3 H s + 47 0.146900 2 H s 70 -0.146900 3 H s + 12 0.145857 1 O px 49 0.052321 2 H s + 72 -0.052321 3 H s - Vector 4 Occ=2.000000D+00 E=-3.466576D-01 - MO Center= -2.4D-09, -4.4D-16, 1.8D-01, r^2= 7.6D-01 + Vector 4 Occ=2.000000D+00 E=-3.466526D-01 + MO Center= -2.5D-09, -8.3D-13, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359396 1 O pz 4 0.344066 1 O s - 8 0.319865 1 O pz 14 0.206641 1 O pz - 2 0.199838 1 O s 48 -0.175242 2 H s - 71 -0.175242 3 H s + 11 0.359395 1 O pz 4 0.344039 1 O s + 8 0.319861 1 O pz 14 0.206654 1 O pz + 2 0.199829 1 O s 48 -0.175237 2 H s + 71 -0.175237 3 H s 5 0.102287 1 O s + 47 -0.086792 2 H s 70 -0.086792 3 H s - Vector 5 Occ=2.000000D+00 E=-2.692818D-01 - MO Center= 1.7D-09, 1.6D-15, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.692753D-01 + MO Center= 1.7D-09, -2.4D-12, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428318 1 O py 7 0.365110 1 O py - 13 0.324945 1 O py + 10 0.428320 1 O py 7 0.365111 1 O py + 13 0.324958 1 O py 16 0.054830 1 O py + 55 0.031046 2 H py 78 0.031046 3 H py - Vector 6 Occ=0.000000D+00 E=-3.282321D-02 - MO Center= -7.6D-08, -4.9D-15, -7.7D-01, r^2= 7.2D+00 + Vector 6 Occ=0.000000D+00 E=-3.283332D-02 + MO Center= -7.9D-08, 2.9D-11, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.472257 1 O s 50 -0.459308 2 H s - 73 -0.459308 3 H s 4 0.363757 1 O s - 49 -0.352192 2 H s 72 -0.352192 3 H s - 14 -0.192326 1 O pz 2 0.151765 1 O s + 5 0.472060 1 O s 50 -0.459228 2 H s + 73 -0.459228 3 H s 4 0.363704 1 O s + 49 -0.352156 2 H s 72 -0.352156 3 H s + 14 -0.192339 1 O pz 2 0.151783 1 O s + 48 -0.145389 2 H s 71 -0.145389 3 H s - Vector 7 Occ=0.000000D+00 E= 1.487497D-02 - MO Center= 1.2D-07, -7.4D-16, -7.7D-01, r^2= 1.4D+01 + Vector 7 Occ=0.000000D+00 E= 1.486986D-02 + MO Center= 1.1D-07, 8.6D-12, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.612518 2 H s 73 -2.612518 3 H s - 49 0.797330 2 H s 72 -0.797330 3 H s - 15 -0.641569 1 O px 12 -0.340066 1 O px - 48 0.158038 2 H s 71 -0.158038 3 H s + 50 2.612068 2 H s 73 -2.612068 3 H s + 49 0.797171 2 H s 72 -0.797171 3 H s + 15 -0.641481 1 O px 12 -0.340027 1 O px + 48 0.158019 2 H s 71 -0.158019 3 H s + 9 -0.129285 1 O px 59 0.100253 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.560843D-02 - MO Center= -3.3D-07, 1.8D-14, -7.6D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.560034D-02 + MO Center= -2.5D-07, -2.8D-11, -7.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.360783 1 O s 49 -2.105091 2 H s - 72 -2.105092 3 H s 4 1.356169 1 O s - 17 -1.120187 1 O pz 50 -1.024247 2 H s - 73 -1.024247 3 H s 57 0.687002 2 H px - 80 -0.687002 3 H px 59 -0.543262 2 H pz + 5 5.360102 1 O s 49 -2.104648 2 H s + 72 -2.104648 3 H s 4 1.355912 1 O s + 17 -1.119907 1 O pz 50 -1.024290 2 H s + 73 -1.024290 3 H s 57 0.687022 2 H px + 80 -0.687022 3 H px 59 -0.543276 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.425704D-02 - MO Center= -1.5D-08, -4.4D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.425836D-02 + MO Center= -1.5D-08, 6.9D-12, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.489325 1 O py 58 -0.305363 2 H py - 81 -0.305363 3 H py + 16 1.489218 1 O py 58 -0.305272 2 H py + 81 -0.305272 3 H py 10 -0.144287 1 O py + 7 -0.134105 1 O py 29 -0.134427 1 O d -1 + 13 -0.065515 1 O py 65 0.044625 2 H d -2 + 88 -0.044625 3 H d -2 66 -0.030537 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.868922D-02 - MO Center= -1.8D-06, 4.5D-14, 1.6D-01, r^2= 8.1D+00 + Vector 10 Occ=0.000000D+00 E= 9.868513D-02 + MO Center= -1.4D-06, 1.9D-11, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.468470 1 O pz 49 0.602145 2 H s - 72 0.602138 3 H s 50 -0.352218 2 H s - 73 -0.352227 3 H s 59 -0.298170 2 H pz - 82 -0.298173 3 H pz 57 0.273802 2 H px - 80 -0.273805 3 H px 4 0.245498 1 O s + 17 1.468652 1 O pz 49 0.602918 2 H s + 72 0.602912 3 H s 50 -0.352007 2 H s + 73 -0.352014 3 H s 59 -0.297890 2 H pz + 82 -0.297892 3 H pz 57 0.273584 2 H px + 80 -0.273586 3 H px 4 0.244965 1 O s - Vector 11 Occ=0.000000D+00 E= 9.990723D-02 - MO Center= 2.0D-06, -2.8D-15, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 9.988693D-02 + MO Center= 1.6D-06, 7.0D-12, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.881804 2 H s 73 -2.881803 3 H s - 49 2.074566 2 H s 72 -2.074568 3 H s - 15 -1.534984 1 O px 57 -0.916437 2 H px - 80 -0.916436 3 H px 59 0.901467 2 H pz - 82 -0.901466 3 H pz 12 -0.532969 1 O px + 50 2.881304 2 H s 73 -2.881303 3 H s + 49 2.073416 2 H s 72 -2.073417 3 H s + 15 -1.534319 1 O px 57 -0.916253 2 H px + 80 -0.916252 3 H px 59 0.901246 2 H pz + 82 -0.901245 3 H pz 12 -0.532634 1 O px - Vector 12 Occ=0.000000D+00 E= 1.475842D-01 - MO Center= -1.6D-08, -5.7D-15, 6.4D-01, r^2= 8.8D+00 + Vector 12 Occ=0.000000D+00 E= 1.475803D-01 + MO Center= -3.7D-08, 1.8D-11, 6.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.213294 1 O px 49 -2.851208 2 H s - 72 2.851208 3 H s 50 -2.161582 2 H s - 73 2.161582 3 H s 12 1.380992 1 O px - 48 -0.932206 2 H s 71 0.932206 3 H s - 31 0.575183 1 O d 1 + 15 3.213443 1 O px 49 -2.851586 2 H s + 72 2.851586 3 H s 50 -2.161840 2 H s + 73 2.161840 3 H s 12 1.380796 1 O px + 48 -0.932022 2 H s 71 0.932022 3 H s + 31 0.575089 1 O d 1 54 0.145086 2 H px - Vector 13 Occ=0.000000D+00 E= 1.677142D-01 - MO Center= 4.8D-08, -5.0D-15, -1.8D-01, r^2= 6.3D+00 + Vector 13 Occ=0.000000D+00 E= 1.677076D-01 + MO Center= -7.0D-09, 2.5D-12, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.441076 1 O s 49 -1.642323 2 H s - 72 -1.642324 3 H s 59 -0.988853 2 H pz - 82 -0.988853 3 H pz 57 -0.603976 2 H px - 80 0.603976 3 H px 17 0.459668 1 O pz - 4 0.436458 1 O s 30 -0.423490 1 O d 0 + 5 3.441126 1 O s 49 -1.642211 2 H s + 72 -1.642211 3 H s 59 -0.988879 2 H pz + 82 -0.988879 3 H pz 57 -0.603800 2 H px + 80 0.603800 3 H px 17 0.459702 1 O pz + 4 0.436320 1 O s 30 -0.423478 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.909067D-01 - MO Center= -3.8D-08, 7.1D-15, -5.1D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.909029D-01 + MO Center= -4.2D-08, -8.2D-12, -5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.575049 2 H py 81 -1.575049 3 H py - 28 -0.469428 1 O d -2 55 0.227376 2 H py - 78 -0.227376 3 H py 65 -0.184073 2 H d -2 - 88 -0.184073 3 H d -2 66 0.166287 2 H d -1 - 89 -0.166287 3 H d -1 + 58 1.574888 2 H py 81 -1.574888 3 H py + 28 -0.469374 1 O d -2 55 0.227306 2 H py + 78 -0.227306 3 H py 65 -0.184048 2 H d -2 + 88 -0.184048 3 H d -2 66 0.166269 2 H d -1 + 89 -0.166269 3 H d -1 41 0.071617 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.136237D-01 - MO Center= 3.4D-08, 1.1D-13, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.136186D-01 + MO Center= 3.7D-08, 8.1D-11, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.980111 1 O py 58 -1.716389 2 H py - 81 -1.716389 3 H py 13 1.474191 1 O py - 29 -0.393665 1 O d -1 55 -0.267899 2 H py - 78 -0.267899 3 H py 65 0.245787 2 H d -2 - 88 -0.245787 3 H d -2 + 16 1.980020 1 O py 58 -1.716259 2 H py + 81 -1.716259 3 H py 13 1.473865 1 O py + 29 -0.393624 1 O d -1 55 -0.267811 2 H py + 78 -0.267811 3 H py 65 0.245760 2 H d -2 + 88 -0.245760 3 H d -2 66 -0.131410 2 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.154110D-01 - MO Center= 1.5D-09, -1.2D-13, 2.4D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.154042D-01 + MO Center= 8.1D-09, -9.7D-11, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.595151 1 O s 49 -3.859506 2 H s - 72 -3.859505 3 H s 17 -2.512160 1 O pz - 14 -1.990532 1 O pz 4 1.466762 1 O s - 48 -1.067108 2 H s 71 -1.067108 3 H s - 59 0.622433 2 H pz 82 0.622433 3 H pz + 5 7.595490 1 O s 49 -3.859636 2 H s + 72 -3.859636 3 H s 17 -2.512132 1 O pz + 14 -1.990271 1 O pz 4 1.466600 1 O s + 48 -1.066860 2 H s 71 -1.066860 3 H s + 59 0.622172 2 H pz 82 0.622172 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.077189D-01 - MO Center= -1.2D-07, 2.4D-16, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.077127D-01 + MO Center= -5.3D-08, -1.8D-12, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 3.998104 2 H px 80 3.998105 3 H px - 15 -3.406532 1 O px 49 -3.095158 2 H s - 72 3.095160 3 H s 59 1.753382 2 H pz - 82 -1.753381 3 H pz 12 -1.192384 1 O px - 50 0.824269 2 H s 73 -0.824269 3 H s + 57 3.997398 2 H px 80 3.997398 3 H px + 15 -3.406204 1 O px 49 -3.093776 2 H s + 72 3.093777 3 H s 59 1.753152 2 H pz + 82 -1.753151 3 H pz 12 -1.192238 1 O px + 50 0.824009 2 H s 73 -0.824009 3 H s - Vector 18 Occ=0.000000D+00 E= 3.119047D-01 - MO Center= -2.4D-06, 7.0D-16, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.118853D-01 + MO Center= -9.5D-07, 2.6D-12, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.655942 1 O s 49 -4.839478 2 H s - 72 -4.839490 3 H s 4 4.120160 1 O s - 57 2.083481 2 H px 80 -2.083484 3 H px - 59 -1.787810 2 H pz 82 -1.787815 3 H pz - 50 -0.750680 2 H s 73 -0.750684 3 H s + 5 8.654531 1 O s 49 -4.838503 2 H s + 72 -4.838507 3 H s 4 4.119749 1 O s + 57 2.083413 2 H px 80 -2.083413 3 H px + 59 -1.787736 2 H pz 82 -1.787738 3 H pz + 50 -0.750650 2 H s 73 -0.750651 3 H s - Vector 19 Occ=0.000000D+00 E= 3.237070D-01 - MO Center= 2.4D-06, 8.2D-16, -9.1D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.236827D-01 + MO Center= 9.9D-07, -3.2D-12, -9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.704420 2 H s 72 -7.704412 3 H s - 57 -2.976237 2 H px 80 -2.976234 3 H px - 59 2.150959 2 H pz 82 -2.150956 3 H pz - 50 2.005894 2 H s 73 -2.005893 3 H s - 15 -1.947021 1 O px 12 -1.650180 1 O px + 49 7.701976 2 H s 72 -7.701973 3 H s + 57 -2.975616 2 H px 80 -2.975615 3 H px + 59 2.150806 2 H pz 82 -2.150805 3 H pz + 50 2.005694 2 H s 73 -2.005694 3 H s + 15 -1.946795 1 O px 12 -1.650017 1 O px - Vector 20 Occ=0.000000D+00 E= 4.553522D-01 - MO Center= 2.0D-08, 1.8D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.553545D-01 + MO Center= -1.8D-08, 1.2D-11, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.636276 2 H s 72 -9.636276 3 H s - 12 -3.599098 1 O px 15 -3.036061 1 O px - 57 -2.463419 2 H px 80 -2.463419 3 H px - 31 -1.944845 1 O d 1 48 1.887584 2 H s - 71 -1.887584 3 H s 50 1.499607 2 H s + 49 9.635511 2 H s 72 -9.635512 3 H s + 12 -3.598457 1 O px 15 -3.036175 1 O px + 57 -2.463458 2 H px 80 -2.463458 3 H px + 31 -1.944490 1 O d 1 48 1.886836 2 H s + 71 -1.886836 3 H s 50 1.499602 2 H s - Vector 21 Occ=0.000000D+00 E= 4.946303D-01 - MO Center= -3.0D-08, 3.9D-15, -6.5D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.946214D-01 + MO Center= -1.3D-08, -6.0D-12, -6.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.974115 1 O s 49 -4.449486 2 H s - 72 -4.449485 3 H s 4 1.558048 1 O s - 32 1.185847 1 O d 2 59 -1.129896 2 H pz - 82 -1.129896 3 H pz 17 -0.936580 1 O pz - 30 -0.900661 1 O d 0 14 0.873038 1 O pz + 5 6.974737 1 O s 49 -4.449948 2 H s + 72 -4.449948 3 H s 4 1.557720 1 O s + 32 1.185644 1 O d 2 59 -1.130086 2 H pz + 82 -1.130086 3 H pz 17 -0.936727 1 O pz + 30 -0.900700 1 O d 0 14 0.873139 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450087D-01 - MO Center= -2.0D-08, 1.9D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.450073D-01 + MO Center= -6.6D-09, 8.9D-13, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.178110 1 O s 49 -2.017107 2 H s - 72 -2.017107 3 H s 14 -1.957662 1 O pz - 17 -1.895055 1 O pz 30 1.610433 1 O d 0 - 4 1.012703 1 O s 59 1.002172 2 H pz - 82 1.002172 3 H pz 57 0.620055 2 H px + 5 3.179070 1 O s 49 -2.017746 2 H s + 72 -2.017746 3 H s 14 -1.957709 1 O pz + 17 -1.895143 1 O pz 30 1.610448 1 O d 0 + 4 1.013250 1 O s 59 1.001955 2 H pz + 82 1.001955 3 H pz 57 0.620260 2 H px + + Vector 23 Occ=0.000000D+00 E= 5.664920D-01 + MO Center= -2.1D-08, -8.1D-13, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.537320 1 O py 13 1.341085 1 O py + 29 -1.347522 1 O d -1 58 -1.341310 2 H py + 81 -1.341310 3 H py 66 -0.382567 2 H d -1 + 89 -0.382566 3 H d -1 55 -0.311904 2 H py + 78 -0.311904 3 H py 65 0.191999 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681475D-01 + MO Center= 9.0D-09, -9.8D-12, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.934457 1 O d -2 58 -1.701986 2 H py + 81 1.701986 3 H py 65 0.574373 2 H d -2 + 88 0.574373 3 H d -2 55 -0.483329 2 H py + 78 0.483329 3 H py 66 -0.413877 2 H d -1 + 89 0.413877 3 H d -1 41 -0.215493 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.568709D-01 + MO Center= -2.6D-09, 2.6D-12, -9.8D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.528638 1 O s 48 2.186592 2 H s + 71 2.186592 3 H s 49 -2.093960 2 H s + 72 -2.093960 3 H s 32 -1.241263 1 O d 2 + 4 -1.223998 1 O s 17 -0.682395 1 O pz + 30 0.660686 1 O d 0 57 0.656419 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.874309D-01 + MO Center= 9.0D-09, -3.8D-11, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.928277 1 O py 58 -1.521654 2 H py + 81 -1.521654 3 H py 29 -1.304321 1 O d -1 + 65 0.963337 2 H d -2 88 -0.963337 3 H d -2 + 16 0.829578 1 O py 55 -0.574000 2 H py + 78 -0.574000 3 H py 10 -0.440563 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.030778D-01 + MO Center= -1.7D-08, 3.6D-11, 6.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.805700 1 O s 4 8.723237 1 O s + 14 -6.336215 1 O pz 49 -5.741135 2 H s + 72 -5.741134 3 H s 48 -4.395551 2 H s + 71 -4.395551 3 H s 54 1.465800 2 H px + 77 -1.465800 3 H px 17 -1.292232 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.369082D-01 + MO Center= -3.3D-08, -9.5D-12, -7.3D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.149017 2 H s 71 -2.149017 3 H s + 49 -2.086072 2 H s 72 2.086073 3 H s + 31 -1.722127 1 O d 1 12 -0.965828 1 O px + 59 -0.738092 2 H pz 82 0.738092 3 H pz + 57 0.456105 2 H px 80 0.456105 3 H px + + Vector 29 Occ=0.000000D+00 E= 7.372395D-01 + MO Center= -6.8D-09, 4.0D-12, -4.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.284729 1 O py 29 0.743874 1 O d -1 + 66 -0.646527 2 H d -1 89 -0.646527 3 H d -1 + 10 -0.387163 1 O py 65 -0.351921 2 H d -2 + 88 0.351921 3 H d -2 58 -0.307902 2 H py + 81 -0.307901 3 H py 7 -0.154344 1 O py + + Vector 30 Occ=0.000000D+00 E= 7.683199D-01 + MO Center= -5.3D-08, 1.4D-11, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911376 2 H d -1 89 -0.911376 3 H d -1 + 58 0.638546 2 H py 81 -0.638546 3 H py + 65 -0.461110 2 H d -2 88 -0.461110 3 H d -2 + 28 -0.202590 1 O d -2 23 -0.111290 1 O d -2 + 41 0.039963 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.894299D-01 + MO Center= -1.3D-08, -1.3D-11, -6.1D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.765057 1 O px 15 3.184155 1 O px + 49 -3.074913 2 H s 72 3.074914 3 H s + 59 -2.801971 2 H pz 82 2.801971 3 H pz + 48 -2.121091 2 H s 71 2.121091 3 H s + 57 -1.474528 2 H px 80 -1.474527 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.933717D-01 + MO Center= 1.5D-08, -9.7D-13, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.255533 1 O s 49 -2.647475 2 H s + 72 -2.647474 3 H s 48 2.202825 2 H s + 71 2.202826 3 H s 32 -1.669766 1 O d 2 + 30 -1.097724 1 O d 0 57 1.052782 2 H px + 80 -1.052782 3 H px 14 0.897893 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.570812D-01 + MO Center= -1.0D-06, 8.6D-12, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.663552 1 O s 5 4.796268 1 O s + 49 -4.215907 2 H s 72 -4.215914 3 H s + 59 -1.918945 2 H pz 82 -1.918946 3 H pz + 57 1.849859 2 H px 80 -1.849863 3 H px + 14 1.242023 1 O pz 68 -1.104541 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.639241D-01 + MO Center= 1.1D-06, -9.5D-14, -5.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.813704 2 H s 72 -7.813699 3 H s + 57 -3.847639 2 H px 80 -3.847637 3 H px + 31 2.124625 1 O d 1 48 -1.788888 2 H s + 71 1.788887 3 H s 12 1.299378 1 O px + 69 1.281620 2 H d 2 92 -1.281619 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.848234D-01 + MO Center= 1.4D-08, -1.3D-11, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.801142 2 H d -1 89 0.801142 3 H d -1 + 29 -0.676761 1 O d -1 13 -0.574175 1 O py + 65 -0.500722 2 H d -2 88 0.500722 3 H d -2 + 58 0.469798 2 H py 81 0.469798 3 H py + 10 -0.419830 1 O py 16 -0.402019 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.717355D-01 + MO Center= -1.0D-09, 5.2D-13, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.672428 1 O d 1 48 -1.479296 2 H s + 71 1.479296 3 H s 49 1.340473 2 H s + 72 -1.340473 3 H s 68 -1.026949 2 H d 1 + 91 -1.026949 3 H d 1 67 0.964918 2 H d 0 + 90 -0.964918 3 H d 0 12 -0.417759 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.017781D+00 + MO Center= -5.7D-08, -2.6D-12, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.395352 1 O s 48 -1.133399 2 H s + 71 -1.133398 3 H s 69 1.016597 2 H d 2 + 92 1.016597 3 H d 2 67 -0.828795 2 H d 0 + 90 -0.828795 3 H d 0 5 0.818296 1 O s + 57 -0.635980 2 H px 80 0.635981 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.030831D+00 + MO Center= 5.5D-09, -7.8D-12, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.327412 2 H d -2 88 -1.327412 3 H d -2 + 28 1.226212 1 O d -2 66 -0.668264 2 H d -1 + 89 0.668264 3 H d -1 58 0.425601 2 H py + 81 -0.425601 3 H py 55 -0.093765 2 H py + 78 0.093765 3 H py 23 -0.066715 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.084966D+00 + MO Center= 5.3D-08, -3.2D-12, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.628324 1 O px 49 -10.550344 2 H s + 72 10.550344 3 H s 48 -8.509354 2 H s + 71 8.509354 3 H s 31 4.904763 1 O d 1 + 57 2.586238 2 H px 80 2.586238 3 H px + 15 2.233884 1 O px 54 1.674777 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.287108D+00 + MO Center= -1.3D-07, -1.4D-11, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.739316 1 O d -2 55 -2.157324 2 H py + 78 2.157325 3 H py 58 -1.299326 2 H py + 81 1.299326 3 H py 66 -1.037923 2 H d -1 + 89 1.037924 3 H d -1 65 0.859075 2 H d -2 + 88 0.859076 3 H d -2 41 -0.315853 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.320330D+00 + MO Center= 1.7D-09, -3.6D-12, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.119296 1 O pz 30 -2.711925 1 O d 0 + 4 2.262499 1 O s 56 -2.104748 2 H pz + 79 -2.104748 3 H pz 32 2.023424 1 O d 2 + 5 1.821104 1 O s 49 -1.437878 2 H s + 72 -1.437878 3 H s 54 -1.216488 2 H px + + Vector 42 Occ=0.000000D+00 E= 1.341659D+00 + MO Center= 1.3D-07, 9.9D-12, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.146045 1 O py 55 -2.197704 2 H py + 78 -2.197703 3 H py 29 -2.090134 1 O d -1 + 58 -1.381365 2 H py 81 -1.381364 3 H py + 65 1.123912 2 H d -2 88 -1.123912 3 H d -2 + 16 0.852972 1 O py 66 -0.802042 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.532188D+00 + MO Center= 5.3D-09, -2.4D-12, -1.0D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.180504 1 O s 5 9.554332 1 O s + 49 -6.916459 2 H s 72 -6.916458 3 H s + 14 -6.143654 1 O pz 48 -5.699352 2 H s + 71 -5.699351 3 H s 54 2.801520 2 H px + 77 -2.801520 3 H px 17 -1.523186 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.572977D+00 + MO Center= -2.2D-08, -4.7D-14, -5.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.450158 1 O px 48 -3.950994 2 H s + 71 3.950994 3 H s 49 -2.859362 2 H s + 72 2.859362 3 H s 56 -2.534077 2 H pz + 79 2.534077 3 H pz 15 2.081215 1 O px + 59 -2.071893 2 H pz 82 2.071893 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.674917D+00 + MO Center= -2.3D-07, 2.5D-12, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.228813 2 H s 72 -4.228814 3 H s + 12 4.064512 1 O px 48 -2.555460 2 H s + 71 2.555460 3 H s 31 2.029035 1 O d 1 + 57 -1.958894 2 H px 80 -1.958894 3 H px + 54 -1.680942 2 H px 77 -1.680942 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.793122D+00 + MO Center= 1.7D-07, -5.3D-13, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.340776 2 H s 72 -1.340775 3 H s + 5 1.294385 1 O s 14 1.101189 1 O pz + 2 0.926873 1 O s 4 0.873252 1 O s + 48 0.762276 2 H s 71 0.762274 3 H s + 68 -0.714197 2 H d 1 91 0.714197 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.927403D+00 + MO Center= 2.1D-08, 2.5D-12, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.992397 1 O d -1 40 0.724238 1 O f -3 + 29 -0.628056 1 O d -1 16 0.363680 1 O py + 65 -0.278442 2 H d -2 88 0.278442 3 H d -2 + 58 -0.208195 2 H py 81 -0.208196 3 H py + 13 -0.196451 1 O py 66 0.079527 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.980979D+00 + MO Center= -2.3D-08, 9.8D-13, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.886608 1 O f -2 23 0.880611 1 O d -2 + 28 -0.852085 1 O d -2 65 0.257011 2 H d -2 + 88 0.257011 3 H d -2 66 -0.211477 2 H d -1 + 89 0.211476 3 H d -1 58 0.153505 2 H py + 81 -0.153505 3 H py 55 0.131197 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.008074D+00 + MO Center= -5.3D-09, -3.1D-12, 2.8D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.352491 1 O s 48 -6.050488 2 H s + 71 -6.050487 3 H s 14 -4.256582 1 O pz + 5 1.564343 1 O s 32 1.155760 1 O d 2 + 54 1.154508 2 H px 77 -1.154508 3 H px + 56 -1.094719 2 H pz 79 -1.094719 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.059750D+00 + MO Center= 2.6D-08, 3.6D-12, 3.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.669109 1 O s 5 4.759849 1 O s + 49 -3.896641 2 H s 72 -3.896641 3 H s + 14 -3.334401 1 O pz 48 -3.028896 2 H s + 71 -3.028896 3 H s 54 2.291007 2 H px + 77 -2.291007 3 H px 57 1.277227 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.104705D+00 + MO Center= -6.9D-10, -5.6D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.289631 1 O f -1 29 -1.094600 1 O d -1 + 13 0.825534 1 O py 55 -0.504761 2 H py + 78 -0.504761 3 H py 65 0.381181 2 H d -2 + 88 -0.381181 3 H d -2 66 0.375949 2 H d -1 + 89 0.375949 3 H d -1 40 -0.201085 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.115807D+00 + MO Center= -8.8D-08, 2.4D-14, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.008135 2 H s 72 -4.008134 3 H s + 31 2.002921 1 O d 1 54 -1.725223 2 H px + 77 -1.725221 3 H px 57 -1.652404 2 H px + 80 -1.652404 3 H px 9 -1.190202 1 O px + 56 1.146564 2 H pz 79 -1.146563 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.159829D+00 + MO Center= 1.1D-07, -6.4D-12, 9.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.377788 1 O s 48 -8.334792 2 H s + 71 -8.334790 3 H s 14 -5.895223 1 O pz + 32 2.092707 1 O d 2 5 2.016989 1 O s + 54 1.728131 2 H px 77 -1.728132 3 H px + 56 -1.234817 2 H pz 79 -1.234817 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.369829D+00 + MO Center= 8.0D-09, 1.4D-12, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.539701 1 O px 48 -11.414957 2 H s + 71 11.414958 3 H s 49 -8.173295 2 H s + 72 8.173295 3 H s 31 4.028633 1 O d 1 + 56 -2.474231 2 H pz 79 2.474231 3 H pz + 54 2.204000 2 H px 77 2.204000 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.375481D+00 + MO Center= -3.3D-09, 1.2D-11, 5.5D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.740853 1 O py 55 -2.400542 2 H py + 78 -2.400542 3 H py 40 1.488085 1 O f -3 + 29 -1.326655 1 O d -1 24 -1.058113 1 O d -1 + 58 -0.928704 2 H py 81 -0.928704 3 H py + 65 0.761041 2 H d -2 88 -0.761041 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.409357D+00 + MO Center= -1.9D-08, -9.4D-12, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.678907 1 O s 14 2.786370 1 O pz + 56 -2.344915 2 H pz 79 -2.344915 3 H pz + 30 -1.695011 1 O d 0 48 -1.152897 2 H s + 71 -1.152897 3 H s 25 -1.144458 1 O d 0 + 27 1.027528 1 O d 2 59 -0.955456 2 H pz + + Vector 57 Occ=0.000000D+00 E= 2.504100D+00 + MO Center= 1.3D-08, -5.8D-14, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.471684 2 H s 71 -4.471685 3 H s + 54 -2.678477 2 H px 77 -2.678477 3 H px + 31 -2.192037 1 O d 1 44 1.892798 1 O f 1 + 49 1.363085 2 H s 72 -1.363085 3 H s + 67 -1.112851 2 H d 0 90 1.112851 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.547454D+00 + MO Center= -1.1D-08, 6.8D-13, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.646509 2 H py 78 -2.646509 3 H py + 28 -1.966003 1 O d -2 41 1.698157 1 O f -2 + 23 -1.328004 1 O d -2 65 -0.919662 2 H d -2 + 88 -0.919662 3 H d -2 58 0.895540 2 H py + 81 -0.895540 3 H py 66 0.719954 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.222601D+00 + MO Center= -1.8D-07, 5.3D-12, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.909562 2 H s 71 -1.909561 3 H s + 12 -1.567040 1 O px 49 -1.079091 2 H s + 72 1.079091 3 H s 47 -0.956829 2 H s + 70 0.956829 3 H s 56 0.776032 2 H pz + 79 -0.776031 3 H pz 44 -0.707914 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.314736D+00 + MO Center= 1.6D-07, 5.8D-13, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.910515 1 O s 49 -1.176838 2 H s + 72 -1.176838 3 H s 47 -1.007476 2 H s + 70 -1.007476 3 H s 45 -0.854593 1 O f 2 + 32 0.736242 1 O d 2 30 -0.712186 1 O d 0 + 43 0.579547 1 O f 0 56 -0.544597 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.536690D+00 + MO Center= 1.8D-08, -3.1D-12, -9.2D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.012917 1 O py 7 1.000579 1 O py + 61 -0.338365 2 H d -1 84 -0.338365 3 H d -1 + 60 0.318062 2 H d -2 83 -0.318062 3 H d -2 + 65 -0.280108 2 H d -2 88 0.280108 3 H d -2 + 16 -0.244563 1 O py 66 0.238791 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.638573D+00 + MO Center= -5.2D-08, 1.0D-13, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.624633 2 H d -1 84 -0.624633 3 H d -1 + 60 0.451703 2 H d -2 83 0.451703 3 H d -2 + 65 -0.412599 2 H d -2 88 -0.412599 3 H d -2 + 52 -0.294331 2 H py 75 0.294331 3 H py + 66 -0.272765 2 H d -1 89 0.272765 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.789878D+00 + MO Center= -1.9D-07, 2.6D-12, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.327937 1 O s 14 -1.813789 1 O pz + 48 -1.175682 2 H s 71 -1.175682 3 H s + 54 1.094061 2 H px 77 -1.094061 3 H px + 5 1.027725 1 O s 30 0.844325 1 O d 0 + 49 -0.770744 2 H s 72 -0.770744 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.859704D+00 + MO Center= 1.4D-07, 1.5D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.688943 1 O px 48 -1.900809 2 H s + 71 1.900809 3 H s 31 1.427764 1 O d 1 + 54 -1.109627 2 H px 77 -1.109627 3 H px + 57 -0.936454 2 H px 80 -0.936454 3 H px + 49 0.893102 2 H s 72 -0.893103 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.909100D+00 + MO Center= -3.4D-08, -5.2D-12, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.605099 1 O py 55 -1.049590 2 H py + 78 -1.049590 3 H py 29 -0.668563 1 O d -1 + 52 0.605541 2 H py 75 0.605541 3 H py + 60 0.555700 2 H d -2 83 -0.555700 3 H d -2 + 42 0.540437 1 O f -1 61 0.473067 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.988406D+00 + MO Center= 6.6D-08, 5.0D-13, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.639819 2 H py 78 -1.639819 3 H py + 28 -1.218019 1 O d -2 52 -0.885434 2 H py + 75 0.885434 3 H py 66 0.495259 2 H d -1 + 89 -0.495259 3 H d -1 60 -0.467964 2 H d -2 + 83 -0.467964 3 H d -2 23 -0.291941 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 3.998476D+00 + MO Center= -2.4D-08, 5.9D-11, -5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.155819 1 O py 55 -1.541224 2 H py + 78 -1.541224 3 H py 29 -0.861348 1 O d -1 + 52 0.760812 2 H py 75 0.760812 3 H py + 61 -0.584714 2 H d -1 84 -0.584714 3 H d -1 + 10 0.460957 1 O py 65 0.457833 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.010655D+00 + MO Center= 7.1D-08, -6.1D-11, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.725099 1 O s 56 -2.325430 2 H pz + 79 -2.325429 3 H pz 14 1.643257 1 O pz + 30 -1.518094 1 O d 0 48 -1.233650 2 H s + 71 -1.233649 3 H s 5 1.217190 1 O s + 32 1.125089 1 O d 2 49 -1.126865 2 H s + + Vector 69 Occ=0.000000D+00 E= 4.058316D+00 + MO Center= -1.2D-07, 7.0D-13, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.915051 1 O px 48 -3.247332 2 H s + 71 3.247332 3 H s 49 -2.550571 2 H s + 72 2.550572 3 H s 56 -1.975065 2 H pz + 79 1.975065 3 H pz 9 1.332293 1 O px + 59 -0.943537 2 H pz 82 0.943537 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.196830D+00 + MO Center= -3.0D-08, 5.1D-13, -2.5D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.354277 1 O s 5 4.527615 1 O s + 48 -3.894190 2 H s 71 -3.894189 3 H s + 49 -3.714475 2 H s 72 -3.714474 3 H s + 14 -3.004032 1 O pz 54 2.519383 2 H px + 77 -2.519383 3 H px 11 -1.950155 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.329909D+00 + MO Center= -9.7D-09, -2.4D-12, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.883438 1 O px 48 -3.109381 2 H s + 71 3.109382 3 H s 31 1.630390 1 O d 1 + 56 -0.882263 2 H pz 79 0.882264 3 H pz + 54 -0.771797 2 H px 77 -0.771796 3 H px + 51 0.746877 2 H px 74 0.746876 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.685205D+00 + MO Center= -1.2D-07, 2.9D-12, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.712867 1 O d -2 55 -1.623314 2 H py + 78 1.623314 3 H py 41 -1.319774 1 O f -2 + 28 0.848019 1 O d -2 60 0.850846 2 H d -2 + 83 0.850846 3 H d -2 61 -0.765011 2 H d -1 + 84 0.765011 3 H d -1 52 -0.389601 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.724228D+00 + MO Center= -2.9D-07, 7.7D-13, -4.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.951700 2 H s 71 -4.951703 3 H s + 54 -3.649185 2 H px 77 -3.649186 3 H px + 49 3.224901 2 H s 72 -3.224903 3 H s + 9 -2.386224 1 O px 12 -1.872577 1 O px + 26 -1.539650 1 O d 1 57 -1.096836 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.782074D+00 + MO Center= 4.6D-08, 1.2D-12, -1.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -3.361307 2 H s 72 3.361305 3 H s + 12 3.310273 1 O px 48 -3.096456 2 H s + 71 3.096453 3 H s 56 -2.879906 2 H pz + 79 2.879904 3 H pz 9 2.476488 1 O px + 44 1.691364 1 O f 1 54 0.991196 2 H px + + Vector 75 Occ=0.000000D+00 E= 4.787167D+00 + MO Center= 2.3D-07, -4.6D-13, -2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.446897 1 O s 48 -3.425363 2 H s + 71 -3.425361 3 H s 5 2.090895 1 O s + 54 1.942786 2 H px 77 -1.942784 3 H px + 49 -1.754187 2 H s 72 -1.754187 3 H s + 14 -1.670021 1 O pz 11 -1.443560 1 O pz + + Vector 76 Occ=0.000000D+00 E= 4.985504D+00 + MO Center= 1.0D-07, 6.1D-13, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.777295 1 O py 13 1.753475 1 O py + 55 -1.550768 2 H py 78 -1.550767 3 H py + 24 -1.152238 1 O d -1 40 0.887550 1 O f -3 + 60 0.866947 2 H d -2 83 -0.866947 3 H d -2 + 7 -0.731705 1 O py 29 -0.683488 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.165119D+00 + MO Center= 9.0D-09, 1.1D-12, -8.2D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.577124 1 O s 48 -6.191852 2 H s + 71 -6.191852 3 H s 14 -3.482035 1 O pz + 27 1.962929 1 O d 2 5 1.943458 1 O s + 56 -1.825132 2 H pz 79 -1.825132 3 H pz + 11 -1.509232 1 O pz 32 1.442904 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.602254D+00 + MO Center= 2.2D-08, 3.2D-12, -1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.176972 1 O s 48 -6.005475 2 H s + 71 -6.005475 3 H s 14 -4.696335 1 O pz + 11 -3.026350 1 O pz 5 2.040262 1 O s + 54 2.039840 2 H px 77 -2.039840 3 H px + 49 -1.246040 2 H s 72 -1.246040 3 H s + + Vector 79 Occ=0.000000D+00 E= 5.952059D+00 + MO Center= -5.4D-09, -5.5D-13, 3.4D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.363193 2 H s 71 8.363193 3 H s + 12 7.921174 1 O px 49 -4.123416 2 H s + 72 4.123416 3 H s 9 3.412243 1 O px + 31 2.620448 1 O d 1 26 2.206849 1 O d 1 + 54 2.030620 2 H px 77 2.030620 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.127996D+00 + MO Center= 3.5D-09, -3.5D-13, 8.5D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.155148 1 O f -1 42 -0.718070 1 O f -1 + 33 -0.433266 1 O f -3 13 -0.362366 1 O py + 29 0.362206 1 O d -1 55 0.257532 2 H py + 78 0.257532 3 H py 40 0.212906 1 O f -3 + 65 -0.188546 2 H d -2 88 0.188546 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.292563D+00 + MO Center= 4.2D-11, -2.1D-12, -9.7D-03, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.302794 1 O s 36 0.935981 1 O f 0 + 14 -0.913146 1 O pz 48 -0.796743 2 H s + 71 -0.796742 3 H s 38 0.720987 1 O f 2 + 54 0.422796 2 H px 77 -0.422796 3 H px + 5 0.396728 1 O s 43 -0.389396 1 O f 0 + + Vector 82 Occ=0.000000D+00 E= 6.527519D+00 + MO Center= -1.7D-08, -8.4D-13, 1.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.998533 1 O f -3 24 0.932946 1 O d -1 + 10 -0.660166 1 O py 19 -0.642662 1 O d -1 + 29 -0.445700 1 O d -1 35 -0.445076 1 O f -1 + 13 0.418175 1 O py 60 -0.393953 2 H d -2 + 83 0.393953 3 H d -2 52 0.354798 2 H py + + Vector 83 Occ=0.000000D+00 E= 6.591909D+00 + MO Center= -7.3D-08, 2.0D-12, 7.3D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.529477 1 O py 19 1.046313 1 O d -1 + 24 -0.797270 1 O d -1 55 -0.780277 2 H py + 78 -0.780277 3 H py 33 -0.680532 1 O f -3 + 40 0.493724 1 O f -3 66 -0.291612 2 H d -1 + 89 -0.291612 3 H d -1 65 0.289337 2 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.672361D+00 + MO Center= -4.4D-08, -7.4D-13, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.308520 1 O d 0 20 -1.097621 1 O d 0 + 14 -1.077639 1 O pz 4 0.831233 1 O s + 56 0.526056 2 H pz 79 0.526056 3 H pz + 22 -0.482966 1 O d 2 11 -0.462202 1 O pz + 32 -0.448916 1 O d 2 5 0.423256 1 O s + + Vector 85 Occ=0.000000D+00 E= 6.678862D+00 + MO Center= 4.0D-08, -4.2D-11, 3.4D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.980248 2 H s 71 -1.980248 3 H s + 9 -1.639509 1 O px 26 -1.073761 1 O d 1 + 39 1.019120 1 O f 3 54 -0.859072 2 H px + 77 -0.859072 3 H px 12 -0.804450 1 O px + 37 -0.717459 1 O f 1 31 -0.702301 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.684776D+00 + MO Center= 8.3D-08, 3.9D-11, -1.1D-02, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.968127 1 O d -2 55 0.905521 2 H py + 78 -0.905521 3 H py 34 -0.847910 1 O f -2 + 23 -0.744568 1 O d -2 41 0.665161 1 O f -2 + 28 -0.503055 1 O d -2 65 -0.400748 2 H d -2 + 88 -0.400748 3 H d -2 58 0.310675 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.710055D+00 + MO Center= 1.3D-08, 2.0D-12, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.410494 1 O d -2 34 -1.025488 1 O f -2 + 18 -0.815912 1 O d -2 60 0.396429 2 H d -2 + 83 0.396429 3 H d -2 52 -0.390608 2 H py + 75 0.390608 3 H py 61 -0.365329 2 H d -1 + 84 0.365329 3 H d -1 55 -0.351369 2 H py + + Vector 88 Occ=0.000000D+00 E= 6.874569D+00 + MO Center= 3.5D-08, 1.2D-13, -1.9D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.420253 1 O pz 4 -0.950015 1 O s + 38 0.901764 1 O f 2 2 0.897237 1 O s + 48 0.836793 2 H s 71 0.836793 3 H s + 36 -0.717933 1 O f 0 1 0.670782 1 O s + 56 -0.630122 2 H pz 79 -0.630122 3 H pz + + Vector 89 Occ=0.000000D+00 E= 7.242718D+00 + MO Center= -1.2D-07, 1.1D-12, 5.3D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.925458 1 O s 27 1.900152 1 O d 2 + 25 -1.418545 1 O d 0 48 -1.319338 2 H s + 71 -1.319344 3 H s 22 -0.994276 1 O d 2 + 56 -0.935850 2 H pz 79 -0.935850 3 H pz + 47 -0.786095 2 H s 70 -0.786097 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.258227D+00 + MO Center= 1.3D-07, -1.5D-12, 1.9D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.152201 2 H s 71 3.152198 3 H s + 12 3.004207 1 O px 26 2.480451 1 O d 1 + 9 1.900611 1 O px 49 -1.335823 2 H s + 72 1.335822 3 H s 37 -1.065714 1 O f 1 + 47 -1.043686 2 H s 70 1.043684 3 H s + + Vector 91 Occ=0.000000D+00 E= 8.078091D+00 + MO Center= -1.5D-08, -1.2D-12, -8.7D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.972033 2 H s 71 -4.972032 3 H s + 9 -3.897378 1 O px 12 -3.032946 1 O px + 54 -1.971973 2 H px 77 -1.971973 3 H px + 56 1.872493 2 H pz 79 -1.872493 3 H pz + 49 1.752344 2 H s 72 -1.752343 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.433210D+01 + MO Center= 2.1D-08, 2.5D-13, -6.6D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.396682 1 O s 1 4.609789 1 O s + 4 3.560586 1 O s 11 -2.869073 1 O pz + 3 -2.697107 1 O s 48 -2.648931 2 H s + 71 -2.648929 3 H s 54 1.972019 2 H px + 77 -1.972018 3 H px 56 -1.744156 2 H pz center of mass @@ -4460,9 +10193,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.294936435002 0.000000000000 -0.000000084749 - 0.000000000000 6.554085837117 0.000000000000 - -0.000000084749 0.000000000000 4.259149402115 + 2.295325617161 0.000000000000 -0.000000086630 + 0.000000000000 6.555218701412 0.000000000000 + -0.000000086630 0.000000000000 4.259893084251 Multipole analysis of the density --------------------------------- @@ -4472,15 +10205,15 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 -0.711600 -0.357597 -0.357597 0.003594 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.711609 -0.357560 -0.357560 0.003510 - 2 2 0 0 -3.360270 -3.793175 -3.793175 4.226080 + 2 2 0 0 -3.360154 -3.793486 -3.793486 4.226818 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 -5.854195 -2.927097 -2.927097 0.000000 + 2 0 2 0 -5.854343 -2.927171 -2.927171 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.851741 -3.451502 -3.451502 2.051262 + 2 0 0 2 -4.851776 -3.451693 -3.451693 2.051610 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -4518,7 +10251,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -4539,78 +10272,95 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000447197 + Grid integrated density: 10.000000446285 Requested integration accuracy: 0.10E-13 - SCF residual: 1.541909041052727E-006 + SCF residual: 1.574515974706415E-006 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 58.9 + Start time 130.1 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 -File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 6.00D+01 59.3 - 2 6 4.86D+01 59.8 - 3 9 7.79D+00 60.4 - 4 12 1.28D+00 60.9 - 5 15 1.09D-01 61.5 - 6 18 4.38D-03 62.0 - 7 21 7.09D-04 62.5 - 8 24 4.91D-05 63.1 + 1 3 2.15D+00 134.6 + 2 6 1.87D+00 139.3 + 3 9 1.60D-01 144.3 + 4 12 1.72D-02 149.7 + 5 15 4.77D-04 155.1 + 6 18 6.26D-05 160.7 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.1278 -0.0000 0.0000 - 2 0.0000 10.7431 -0.0000 - 3 0.0000 0.0000 10.7879 + 1 11.1296 -0.0000 0.0000 + 2 -0.0000 10.7437 -0.0000 + 3 0.0000 -0.0000 10.7891 + + Imaginary part: + + 1 2 3 + 1 0.0432 -0.0000 0.0000 + 2 -0.0000 0.0977 -0.0000 + 3 0.0000 -0.0000 0.0586 + + ------------------------------------------ + average: 10.88747 + I 0.06649 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.1277630 -0.0000000 0.0000001 - Y 0.0000000 10.7431043 -0.0000000 - Z 0.0000001 0.0000000 10.7878738 + X 11.1296271 -0.0000000 0.0000001 + Y -0.0000000 10.7437246 -0.0000000 + Z 0.0000001 -0.0000000 10.7890714 ----------------------------------------------- - Eigenvalues = 11.1277630 10.7431043 10.7878738 - Isotropic = 10.8862470 - Anisotropic = 0.2974847 + Eigenvalues = 11.1296271 10.7437246 10.7890714 + Isotropic = 10.8874744 + Anisotropic = 0.3653459 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0431668 -0.0000000 0.0000000 + Y -0.0000000 0.0977267 -0.0000000 + Z 0.0000000 -0.0000000 0.0585691 + ----------------------------------------------- + Eigenvalues = 0.0431668 0.0977267 0.0585691 + Isotropic = 0.0664875 + Anisotropic = 0.0487203 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0432 0.0000 0.0000 - 2 0.0000 0.0977 0.0000 - 3 0.0000 -0.0000 0.0586 - - average: 10.8862470323599 + I 6.647389388244583E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 -0.0000 0.4273 -0.0000 - 2 0.7788 -0.0000 -0.0000 - 3 0.0000 0.0000 0.0000 + 1 -0.0000 0.4273 0.0000 + 2 0.7796 -0.0000 -0.0000 + 3 -0.0000 0.0000 -0.0000 Imaginary part: 1 2 3 - 1 0.0000 -0.0370 -0.0000 - 2 -0.0838 0.0000 0.0000 - 3 -0.0000 -0.0000 -0.0000 - average: -8.150770575860428E-010 + I 6.887511039765856E-009 - + 1 -0.0000 0.0370 0.0000 + 2 0.0839 -0.0000 -0.0000 + 3 -0.0000 0.0000 -0.0000 + + ------------------------------------------ + average: -0.00000 + I -0.00000 + Exiting AOResponse driver routine ramanpolfile= ./h2o_raman_4.ramanpol_0002-2 @@ -4659,9 +10409,9 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -4687,7 +10437,7 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) 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. @@ -4699,265 +10449,979 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 30.9 - Time prior to 1st pass: 30.9 + Time after variat. SCF: 160.9 + Time prior to 1st pass: 160.9 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411517794 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000491233 + Grid integrated density: 10.000000491240 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13066948 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136072 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660365443 -8.56D+01 1.91D-04 3.88D-04 31.1 - Grid integrated density: 10.000000493280 + d= 0,ls=0.0,diis 1 -76.4660339922 -8.56D+01 1.95D-04 4.06D-04 161.5 + Grid integrated density: 10.000000493331 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660549578 -1.84D-05 6.97D-05 1.52D-04 31.1 - Grid integrated density: 10.000000492198 + d= 0,ls=0.0,diis 2 -76.4660532245 -1.92D-05 7.12D-05 1.58D-04 162.1 + Grid integrated density: 10.000000492228 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660557707 -8.13D-07 3.79D-05 1.44D-04 31.2 - Grid integrated density: 10.000000492835 + d= 0,ls=0.0,diis 3 -76.4660540849 -8.60D-07 3.87D-05 1.51D-04 162.8 + Grid integrated density: 10.000000492878 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660675865 -1.18D-05 3.42D-06 9.70D-07 31.3 - Grid integrated density: 10.000000492791 + d= 0,ls=0.0,diis 4 -76.4660664235 -1.23D-05 3.49D-06 1.01D-06 163.2 + Grid integrated density: 10.000000492833 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660676736 -8.71D-08 3.11D-07 8.15D-09 31.3 - Grid integrated density: 10.000000492795 + d= 0,ls=0.0,diis 5 -76.4660665145 -9.10D-08 3.19D-07 8.51D-09 163.8 + Grid integrated density: 10.000000492836 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4660676744 -8.02D-10 1.06D-08 6.12D-12 31.4 + d= 0,ls=0.0,diis 6 -76.4660665153 -8.37D-10 1.09D-08 6.36D-12 164.4 - Total DFT energy = -76.466067674404 - One electron energy = -122.825893143025 - Coulomb energy = 46.577001655027 - Exchange-Corr. energy = -9.315693809744 - Nuclear repulsion energy = 9.098517623338 + Total DFT energy = -76.466066515349 + One electron energy = -122.827298674725 + Coulomb energy = 46.577695649109 + Exchange-Corr. energy = -9.315773392104 + Nuclear repulsion energy = 9.099309902371 - Numeric. integr. density = 10.000000492795 + Numeric. integr. density = 10.000000492836 - Total iterative time = 0.5s + Total iterative time = 3.5s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.878117D+01 - MO Center= -1.4D-09, -1.7D-19, 1.2D-01, r^2= 1.5D-02 + Vector 1 Occ=2.000000D+00 E=-1.878115D+01 + MO Center= -1.4D-09, -8.1D-16, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974126 1 O s + 1 0.974128 1 O s 3 0.050585 1 O s - Vector 2 Occ=2.000000D+00 E=-9.328115D-01 - MO Center= -1.1D-08, 3.3D-17, -8.5D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.328461D-01 + MO Center= -1.2D-08, -2.0D-12, -8.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.481995 1 O s 4 0.278712 1 O s + 2 0.481984 1 O s 4 0.278668 1 O s + 3 0.143088 1 O s 47 0.095285 2 H s + 70 0.095285 3 H s 11 -0.082179 1 O pz + 48 0.079997 2 H s 71 0.079997 3 H s + 8 -0.070137 1 O pz 5 0.033708 1 O s - Vector 3 Occ=2.000000D+00 E=-4.850325D-01 - MO Center= 1.5D-08, -4.5D-17, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.850609D-01 + MO Center= 1.5D-08, 6.1D-13, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.324585 1 O px 6 0.301349 1 O px - 48 0.227785 2 H s 71 -0.227785 3 H s + 9 0.324573 1 O px 6 0.301356 1 O px + 48 0.227819 2 H s 71 -0.227819 3 H s + 47 0.147861 2 H s 70 -0.147861 3 H s + 12 0.141755 1 O px 49 0.052725 2 H s + 72 -0.052725 3 H s 56 0.025296 2 H pz - Vector 4 Occ=2.000000D+00 E=-3.471109D-01 - MO Center= 2.0D-09, 7.8D-16, 1.8D-01, r^2= 7.5D-01 + Vector 4 Occ=2.000000D+00 E=-3.471160D-01 + MO Center= 2.1D-09, 6.8D-12, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.359461 1 O pz 4 0.346460 1 O s - 8 0.320269 1 O pz 14 0.205423 1 O pz - 2 0.200647 1 O s 48 -0.175626 2 H s - 71 -0.175626 3 H s + 11 0.359462 1 O pz 4 0.346486 1 O s + 8 0.320274 1 O pz 14 0.205410 1 O pz + 2 0.200656 1 O s 48 -0.175630 2 H s + 71 -0.175631 3 H s 5 0.101719 1 O s + 47 -0.086610 2 H s 70 -0.086610 3 H s - Vector 5 Occ=2.000000D+00 E=-2.698665D-01 - MO Center= -1.9D-09, -1.8D-15, 7.2D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.698730D-01 + MO Center= -1.9D-09, -3.2D-12, 7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.428129 1 O py 7 0.365006 1 O py - 13 0.323787 1 O py + 10 0.428127 1 O py 7 0.365005 1 O py + 13 0.323774 1 O py 16 0.054372 1 O py + 55 0.031498 2 H py 78 0.031498 3 H py - Vector 6 Occ=0.000000D+00 E=-3.192496D-02 - MO Center= 7.6D-08, 1.5D-15, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.191511D-02 + MO Center= 7.2D-08, -2.2D-10, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.490082 1 O s 50 -0.466488 2 H s - 73 -0.466488 3 H s 4 0.368535 1 O s - 49 -0.355443 2 H s 72 -0.355443 3 H s - 14 -0.191074 1 O pz 2 0.150135 1 O s + 5 0.490260 1 O s 50 -0.466564 2 H s + 73 -0.466564 3 H s 4 0.368581 1 O s + 49 -0.355471 2 H s 72 -0.355471 3 H s + 14 -0.191057 1 O pz 2 0.150117 1 O s + 48 -0.143796 2 H s 71 -0.143796 3 H s - Vector 7 Occ=0.000000D+00 E= 1.532509D-02 - MO Center= -1.1D-07, 4.2D-16, -7.6D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.533121D-02 + MO Center= -1.1D-07, -2.9D-10, -7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.652982 2 H s 73 -2.652982 3 H s - 49 0.811943 2 H s 72 -0.811943 3 H s - 15 -0.649487 1 O px 12 -0.343721 1 O px - 48 0.159794 2 H s 71 -0.159794 3 H s + 50 2.653353 2 H s 73 -2.653353 3 H s + 49 0.812003 2 H s 72 -0.812003 3 H s + 15 -0.649506 1 O px 12 -0.343720 1 O px + 48 0.159792 2 H s 71 -0.159792 3 H s + 9 -0.126661 1 O px 59 0.105404 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.632962D-02 - MO Center= 3.1D-07, -3.4D-14, -5.6D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.633788D-02 + MO Center= 2.3D-07, -9.5D-10, -5.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.420479 1 O s 49 -2.144349 2 H s - 72 -2.144349 3 H s 4 1.378577 1 O s - 17 -1.145444 1 O pz 50 -1.020126 2 H s - 73 -1.020126 3 H s 57 0.684718 2 H px - 80 -0.684718 3 H px 59 -0.541605 2 H pz + 5 5.421089 1 O s 49 -2.144761 2 H s + 72 -2.144761 3 H s 4 1.378803 1 O s + 17 -1.145725 1 O pz 50 -1.020075 2 H s + 73 -1.020075 3 H s 57 0.684683 2 H px + 80 -0.684683 3 H px 59 -0.541577 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.413584D-02 - MO Center= 1.5D-08, 5.5D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.413448D-02 + MO Center= 1.5D-08, 2.6D-09, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.498962 1 O py 58 -0.313581 2 H py - 81 -0.313581 3 H py + 16 1.499069 1 O py 58 -0.313672 2 H py + 81 -0.313673 3 H py 10 -0.143970 1 O py + 29 -0.136537 1 O d -1 7 -0.133525 1 O py + 13 -0.056258 1 O py 65 0.045482 2 H d -2 + 88 -0.045482 3 H d -2 66 -0.031032 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.906130D-02 - MO Center= 9.0D-07, -2.5D-14, 1.6D-01, r^2= 8.2D+00 + Vector 10 Occ=0.000000D+00 E= 9.906548D-02 + MO Center= 6.7D-07, 6.4D-10, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.451799 1 O pz 49 0.531304 2 H s - 72 0.531308 3 H s 50 -0.371452 2 H s - 73 -0.371448 3 H s 5 0.357326 1 O s - 59 -0.323553 2 H pz 82 -0.323551 3 H pz - 4 0.294127 1 O s 57 0.293486 2 H px + 17 1.451608 1 O pz 49 0.530509 2 H s + 72 0.530511 3 H s 50 -0.371669 2 H s + 73 -0.371665 3 H s 5 0.359067 1 O s + 59 -0.323835 2 H pz 82 -0.323834 3 H pz + 4 0.294670 1 O s 57 0.293705 2 H px - Vector 11 Occ=0.000000D+00 E= 1.017198D-01 - MO Center= -1.2D-06, 1.3D-15, -8.2D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.017411D-01 + MO Center= -8.7D-07, 1.1D-10, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.928838 2 H s 73 -2.928839 3 H s - 49 2.181024 2 H s 72 -2.181023 3 H s - 15 -1.597052 1 O px 57 -0.932700 2 H px - 80 -0.932701 3 H px 59 0.921423 2 H pz - 82 -0.921424 3 H pz 12 -0.564456 1 O px + 50 2.929354 2 H s 73 -2.929355 3 H s + 49 2.182109 2 H s 72 -2.182108 3 H s + 15 -1.597668 1 O px 57 -0.932865 2 H px + 80 -0.932866 3 H px 59 0.921623 2 H pz + 82 -0.921624 3 H pz 12 -0.564759 1 O px - Vector 12 Occ=0.000000D+00 E= 1.479470D-01 - MO Center= 1.3D-08, -1.2D-14, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.479520D-01 + MO Center= 3.7D-08, 5.5D-10, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.198438 1 O px 49 -2.814095 2 H s - 72 2.814095 3 H s 50 -2.136134 2 H s - 73 2.136134 3 H s 12 1.398393 1 O px - 48 -0.948491 2 H s 71 0.948491 3 H s - 31 0.583709 1 O d 1 + 15 3.198276 1 O px 49 -2.813653 2 H s + 72 2.813653 3 H s 50 -2.135904 2 H s + 73 2.135904 3 H s 12 1.398572 1 O px + 48 -0.948661 2 H s 71 0.948661 3 H s + 31 0.583803 1 O d 1 54 0.138508 2 H px - Vector 13 Occ=0.000000D+00 E= 1.683196D-01 - MO Center= -5.4D-08, 7.7D-15, -1.9D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.683264D-01 + MO Center= 8.4D-09, -3.0D-10, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.435527 1 O s 49 -1.652009 2 H s - 72 -1.652008 3 H s 59 -0.986285 2 H pz - 82 -0.986285 3 H pz 57 -0.620135 2 H px - 80 0.620135 3 H px 17 0.456687 1 O pz - 4 0.448802 1 O s 30 -0.424580 1 O d 0 + 5 3.435448 1 O s 49 -1.652106 2 H s + 72 -1.652106 3 H s 59 -0.986254 2 H pz + 82 -0.986254 3 H pz 57 -0.620318 2 H px + 80 0.620318 3 H px 17 0.456657 1 O pz + 4 0.448935 1 O s 30 -0.424591 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.912511D-01 - MO Center= 3.8D-08, 1.1D-14, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.912549D-01 + MO Center= 4.3D-08, -4.5D-10, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.589709 2 H py 81 -1.589709 3 H py - 28 -0.474230 1 O d -2 55 0.233759 2 H py - 78 -0.233759 3 H py 65 -0.186303 2 H d -2 - 88 -0.186303 3 H d -2 66 0.167836 2 H d -1 - 89 -0.167836 3 H d -1 + 58 1.589872 2 H py 81 -1.589872 3 H py + 28 -0.474282 1 O d -2 55 0.233830 2 H py + 78 -0.233830 3 H py 65 -0.186327 2 H d -2 + 88 -0.186327 3 H d -2 66 0.167853 2 H d -1 + 89 -0.167853 3 H d -1 41 0.072637 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.140947D-01 - MO Center= -3.4D-08, 7.8D-14, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.141000D-01 + MO Center= -3.8D-08, -1.4D-08, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.988324 1 O py 58 -1.728168 2 H py - 81 -1.728168 3 H py 13 1.503688 1 O py - 29 -0.397258 1 O d -1 55 -0.275963 2 H py - 78 -0.275963 3 H py 65 0.248222 2 H d -2 - 88 -0.248222 3 H d -2 + 16 1.988415 1 O py 58 -1.728298 2 H py + 81 -1.728298 3 H py 13 1.504015 1 O py + 29 -0.397297 1 O d -1 55 -0.276052 2 H py + 78 -0.276052 3 H py 65 0.248249 2 H d -2 + 88 -0.248249 3 H d -2 66 -0.133694 2 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.160281D-01 - MO Center= 2.6D-09, -7.9D-14, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.160350D-01 + MO Center= -6.4D-09, 1.2D-08, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.563965 1 O s 49 -3.847349 2 H s - 72 -3.847350 3 H s 17 -2.514734 1 O pz - 14 -2.014293 1 O pz 4 1.481364 1 O s - 48 -1.089664 2 H s 71 -1.089664 3 H s - 59 0.646139 2 H pz 82 0.646139 3 H pz + 5 7.563609 1 O s 49 -3.847206 2 H s + 72 -3.847206 3 H s 17 -2.514761 1 O pz + 14 -2.014557 1 O pz 4 1.481520 1 O s + 48 -1.089915 2 H s 71 -1.089915 3 H s + 59 0.646404 2 H pz 82 0.646404 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.082841D-01 - MO Center= 1.3D-07, -5.2D-16, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.082905D-01 + MO Center= 3.7D-08, -6.0D-11, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.062989 2 H px 80 4.062989 3 H px - 15 -3.436050 1 O px 49 -3.223573 2 H s - 72 3.223571 3 H s 59 1.773929 2 H pz - 82 -1.773930 3 H pz 12 -1.204873 1 O px - 50 0.847790 2 H s 73 -0.847790 3 H s + 57 4.063770 2 H px 80 4.063769 3 H px + 15 -3.436347 1 O px 49 -3.225168 2 H s + 72 3.225167 3 H s 59 1.774119 2 H pz + 82 -1.774119 3 H pz 12 -1.204971 1 O px + 50 0.848028 2 H s 73 -0.848028 3 H s - Vector 18 Occ=0.000000D+00 E= 3.136686D-01 - MO Center= 2.3D-06, 1.0D-15, -8.2D-01, r^2= 8.0D+00 + Vector 18 Occ=0.000000D+00 E= 3.136885D-01 + MO Center= 9.4D-07, 3.0D-11, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.783260 1 O s 49 -4.927813 2 H s - 72 -4.927801 3 H s 4 4.156099 1 O s - 57 2.089331 2 H px 80 -2.089328 3 H px - 59 -1.794469 2 H pz 82 -1.794465 3 H pz - 50 -0.753533 2 H s 73 -0.753530 3 H s + 5 8.784676 1 O s 49 -4.928786 2 H s + 72 -4.928782 3 H s 4 4.156480 1 O s + 57 2.089390 2 H px 80 -2.089389 3 H px + 59 -1.794539 2 H pz 82 -1.794537 3 H pz + 50 -0.753566 2 H s 73 -0.753564 3 H s - Vector 19 Occ=0.000000D+00 E= 3.259172D-01 - MO Center= -2.3D-06, 4.7D-16, -9.0D-01, r^2= 7.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.259425D-01 + MO Center= -9.6D-07, 5.4D-11, -9.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 7.929672 2 H s 72 -7.929679 3 H s - 57 -3.032841 2 H px 80 -3.032844 3 H px - 59 2.164908 2 H pz 82 -2.164911 3 H pz - 50 2.024416 2 H s 73 -2.024417 3 H s - 15 -1.968429 1 O px 12 -1.666123 1 O px + 49 7.932137 2 H s 72 -7.932141 3 H s + 57 -3.033401 2 H px 80 -3.033403 3 H px + 59 2.165092 2 H pz 82 -2.165093 3 H pz + 50 2.024664 2 H s 73 -2.024664 3 H s + 15 -1.968739 1 O px 12 -1.666316 1 O px - Vector 20 Occ=0.000000D+00 E= 4.551480D-01 - MO Center= -2.4D-08, 8.2D-16, 2.3D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.551462D-01 + MO Center= 1.9D-08, 3.0D-10, 2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.704829 2 H s 72 -9.704829 3 H s - 12 -3.657305 1 O px 15 -3.025207 1 O px - 57 -2.459445 2 H px 80 -2.459445 3 H px - 31 -1.977064 1 O d 1 48 1.955307 2 H s - 71 -1.955307 3 H s 50 1.499544 2 H s + 49 9.705607 2 H s 72 -9.705607 3 H s + 12 -3.657955 1 O px 15 -3.025100 1 O px + 57 -2.459402 2 H px 80 -2.459402 3 H px + 31 -1.977420 1 O d 1 48 1.956057 2 H s + 71 -1.956057 3 H s 50 1.499560 2 H s - Vector 21 Occ=0.000000D+00 E= 4.954443D-01 - MO Center= 3.0D-08, 3.9D-15, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.954534D-01 + MO Center= 1.1D-08, 3.8D-11, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.917587 1 O s 49 -4.407530 2 H s - 72 -4.407530 3 H s 4 1.589220 1 O s - 32 1.204383 1 O d 2 59 -1.112255 2 H pz - 82 -1.112255 3 H pz 17 -0.923620 1 O pz - 30 -0.896764 1 O d 0 14 0.862379 1 O pz + 5 6.916960 1 O s 49 -4.407065 2 H s + 72 -4.407065 3 H s 4 1.589581 1 O s + 32 1.204590 1 O d 2 59 -1.112056 2 H pz + 82 -1.112056 3 H pz 17 -0.923480 1 O pz + 30 -0.896716 1 O d 0 14 0.862246 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.451386D-01 - MO Center= 2.1D-08, 7.5D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.451401D-01 + MO Center= 7.5D-09, -3.7D-11, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.088832 1 O s 14 -1.952692 1 O pz - 49 -1.957800 2 H s 72 -1.957800 3 H s - 17 -1.886778 1 O pz 30 1.609055 1 O d 0 - 59 1.021877 2 H pz 82 1.021877 3 H pz - 4 0.961419 1 O s 57 0.601511 2 H px + 5 3.087818 1 O s 14 -1.952628 1 O pz + 49 -1.957128 2 H s 72 -1.957128 3 H s + 17 -1.886684 1 O pz 30 1.609039 1 O d 0 + 59 1.022096 2 H pz 82 1.022096 3 H pz + 4 0.960831 1 O s 57 0.601306 2 H px + + Vector 23 Occ=0.000000D+00 E= 5.662218D-01 + MO Center= 1.5D-08, 2.8D-09, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.543672 1 O py 13 1.358971 1 O py + 29 -1.350261 1 O d -1 58 -1.347406 2 H py + 81 -1.347406 3 H py 66 -0.380790 2 H d -1 + 89 -0.380790 3 H d -1 55 -0.318711 2 H py + 78 -0.318711 3 H py 65 0.194185 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.682410D-01 + MO Center= -2.1D-09, -5.9D-10, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.939079 1 O d -2 58 -1.716047 2 H py + 81 1.716047 3 H py 65 0.576955 2 H d -2 + 88 0.576955 3 H d -2 55 -0.499330 2 H py + 78 0.499330 3 H py 66 -0.416794 2 H d -1 + 89 0.416793 3 H d -1 41 -0.217437 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.600019D-01 + MO Center= 4.8D-09, 4.2D-11, -9.0D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.379620 1 O s 48 2.271680 2 H s + 71 2.271680 3 H s 49 -1.996726 2 H s + 72 -1.996726 3 H s 4 -1.421315 1 O s + 32 -1.249083 1 O d 2 17 -0.662455 1 O pz + 30 0.653619 1 O d 0 57 0.624382 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.875035D-01 + MO Center= -1.0D-08, -2.7D-09, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.999813 1 O py 58 -1.539899 2 H py + 81 -1.539899 3 H py 29 -1.292804 1 O d -1 + 65 0.959272 2 H d -2 88 -0.959272 3 H d -2 + 16 0.837218 1 O py 55 -0.596367 2 H py + 78 -0.596367 3 H py 10 -0.441197 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.018547D-01 + MO Center= 1.4D-08, 7.3D-10, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.828414 1 O s 4 8.805423 1 O s + 14 -6.396038 1 O pz 49 -5.757517 2 H s + 72 -5.757517 3 H s 48 -4.457764 2 H s + 71 -4.457765 3 H s 54 1.471579 2 H px + 77 -1.471579 3 H px 17 -1.308494 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.378874D-01 + MO Center= 7.7D-09, -6.4D-10, -5.1D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.230442 1 O py 29 0.771293 1 O d -1 + 66 -0.650668 2 H d -1 89 -0.650668 3 H d -1 + 10 -0.371330 1 O py 65 -0.367859 2 H d -2 + 88 0.367859 3 H d -2 58 -0.288819 2 H py + 81 -0.288819 3 H py 7 -0.148623 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.393166D-01 + MO Center= 3.5D-08, -1.5D-10, -8.0D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.125549 2 H s 71 -2.125549 3 H s + 49 -2.068288 2 H s 72 2.068287 3 H s + 31 -1.696827 1 O d 1 12 -0.941860 1 O px + 59 -0.728367 2 H pz 82 0.728367 3 H pz + 57 0.437618 2 H px 80 0.437617 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.694024D-01 + MO Center= 5.3D-08, 4.3D-10, -6.0D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.911796 2 H d -1 89 -0.911796 3 H d -1 + 58 0.636142 2 H py 81 -0.636142 3 H py + 65 -0.464114 2 H d -2 88 -0.464114 3 H d -2 + 28 -0.188997 1 O d -2 23 -0.112829 1 O d -2 + 41 0.037192 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.904477D-01 + MO Center= 1.4D-08, -3.3D-10, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.819186 1 O px 15 3.208898 1 O px + 49 -3.081108 2 H s 72 3.081108 3 H s + 59 -2.817059 2 H pz 82 2.817059 3 H pz + 48 -2.136185 2 H s 71 2.136185 3 H s + 57 -1.507470 2 H px 80 -1.507470 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.944068D-01 + MO Center= -1.9D-08, 1.3D-10, -2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.228933 1 O s 49 -2.613410 2 H s + 72 -2.613411 3 H s 48 2.232025 2 H s + 71 2.232024 3 H s 32 -1.675957 1 O d 2 + 30 -1.103598 1 O d 0 57 1.029261 2 H px + 80 -1.029260 3 H px 14 0.906573 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.589837D-01 + MO Center= 1.2D-06, 8.0D-11, -8.3D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.736937 1 O s 5 4.952171 1 O s + 49 -4.327701 2 H s 72 -4.327693 3 H s + 59 -1.933800 2 H pz 82 -1.933799 3 H pz + 57 1.877791 2 H px 80 -1.877787 3 H px + 14 1.249722 1 O pz 68 -1.110809 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.657470D-01 + MO Center= -1.2D-06, -4.9D-11, -5.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 7.937055 2 H s 72 -7.937060 3 H s + 57 -3.878189 2 H px 80 -3.878191 3 H px + 31 2.149082 1 O d 1 48 -1.794512 2 H s + 71 1.794513 3 H s 12 1.352522 1 O px + 69 1.285307 2 H d 2 92 -1.285308 3 H d 2 + + Vector 35 Occ=0.000000D+00 E= 8.862559D-01 + MO Center= -1.4D-08, -2.9D-10, -5.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.797224 2 H d -1 89 0.797224 3 H d -1 + 29 -0.701154 1 O d -1 13 -0.536463 1 O py + 65 -0.497168 2 H d -2 88 0.497168 3 H d -2 + 58 0.457589 2 H py 81 0.457589 3 H py + 10 -0.420655 1 O py 16 -0.392901 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.738708D-01 + MO Center= 1.1D-09, -1.4D-11, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.650061 1 O d 1 49 1.476535 2 H s + 72 -1.476535 3 H s 48 -1.426379 2 H s + 71 1.426379 3 H s 68 -1.044253 2 H d 1 + 91 -1.044253 3 H d 1 67 0.973746 2 H d 0 + 90 -0.973746 3 H d 0 12 -0.545450 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.021122D+00 + MO Center= 6.3D-08, -4.6D-11, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528333 1 O s 48 -1.198544 2 H s + 71 -1.198545 3 H s 69 1.024637 2 H d 2 + 92 1.024637 3 H d 2 5 0.835377 1 O s + 67 -0.829053 2 H d 0 90 -0.829052 3 H d 0 + 57 -0.631829 2 H px 80 0.631829 3 H px + + Vector 38 Occ=0.000000D+00 E= 1.033171D+00 + MO Center= -5.4D-09, 3.1D-10, -4.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.338628 2 H d -2 88 -1.338628 3 H d -2 + 28 1.261043 1 O d -2 66 -0.682894 2 H d -1 + 89 0.682894 3 H d -1 58 0.421368 2 H py + 81 -0.421368 3 H py 55 -0.095525 2 H py + 78 0.095525 3 H py 23 -0.067217 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.082646D+00 + MO Center= -5.9D-08, 1.2D-10, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.741984 1 O px 49 -10.774879 2 H s + 72 10.774880 3 H s 48 -8.643149 2 H s + 71 8.643149 3 H s 31 4.926637 1 O d 1 + 57 2.631028 2 H px 80 2.631028 3 H px + 15 2.249573 1 O px 54 1.666425 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.289609D+00 + MO Center= 1.3D-07, -1.5D-10, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.745675 1 O d -2 55 -2.184874 2 H py + 78 2.184873 3 H py 58 -1.313320 2 H py + 81 1.313320 3 H py 66 -1.036954 2 H d -1 + 89 1.036953 3 H d -1 65 0.859500 2 H d -2 + 88 0.859499 3 H d -2 41 -0.322662 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319124D+00 + MO Center= -1.8D-09, -1.0D-10, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.048844 1 O pz 30 -2.701515 1 O d 0 + 4 2.500976 1 O s 56 -2.145663 2 H pz + 79 -2.145663 3 H pz 32 2.044452 1 O d 2 + 5 1.940441 1 O s 49 -1.523250 2 H s + 72 -1.523250 3 H s 59 -1.230708 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.345368D+00 + MO Center= -1.3D-07, 1.1D-10, -4.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.184908 1 O py 55 -2.217705 2 H py + 78 -2.217706 3 H py 29 -2.089697 1 O d -1 + 58 -1.395762 2 H py 81 -1.395763 3 H py + 65 1.122024 2 H d -2 88 -1.122024 3 H d -2 + 16 0.865817 1 O py 66 -0.803346 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.528689D+00 + MO Center= -3.7D-09, -1.7D-10, -9.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.424511 1 O s 5 9.537599 1 O s + 49 -6.886777 2 H s 72 -6.886778 3 H s + 14 -6.287610 1 O pz 48 -5.909519 2 H s + 71 -5.909520 3 H s 54 2.827193 2 H px + 77 -2.827193 3 H px 17 -1.522364 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.579642D+00 + MO Center= 1.9D-08, 1.3D-11, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.533399 1 O px 48 -3.982969 2 H s + 71 3.982969 3 H s 49 -2.827753 2 H s + 72 2.827752 3 H s 56 -2.554117 2 H pz + 79 2.554117 3 H pz 15 2.093968 1 O px + 59 -2.083044 2 H pz 82 2.083044 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.683906D+00 + MO Center= 2.4D-07, -8.5D-12, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.210094 2 H s 72 -4.210094 3 H s + 12 4.084558 1 O px 48 -2.532548 2 H s + 71 2.532548 3 H s 31 2.033223 1 O d 1 + 57 -1.943279 2 H px 80 -1.943278 3 H px + 54 -1.707450 2 H px 77 -1.707450 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.801210D+00 + MO Center= -1.7D-07, -2.4D-11, -1.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -1.353918 2 H s 72 -1.353919 3 H s + 5 1.327878 1 O s 14 1.144508 1 O pz + 2 0.899867 1 O s 48 0.857930 2 H s + 71 0.857931 3 H s 4 0.708491 1 O s + 68 -0.704210 2 H d 1 91 0.704210 3 H d 1 + + Vector 47 Occ=0.000000D+00 E= 1.928773D+00 + MO Center= -2.2D-08, 3.7D-10, 1.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.988421 1 O d -1 40 0.730099 1 O f -3 + 29 -0.624375 1 O d -1 16 0.358851 1 O py + 65 -0.284559 2 H d -2 88 0.284559 3 H d -2 + 13 -0.214403 1 O py 58 -0.200523 2 H py + 81 -0.200523 3 H py 66 0.085907 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.983479D+00 + MO Center= 2.3D-08, -1.9D-11, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.899716 1 O f -2 23 0.868887 1 O d -2 + 28 -0.849201 1 O d -2 65 0.260607 2 H d -2 + 88 0.260607 3 H d -2 66 -0.217105 2 H d -1 + 89 0.217105 3 H d -1 58 0.149452 2 H py + 81 -0.149452 3 H py 55 0.133862 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.006746D+00 + MO Center= 6.4D-09, -1.8D-10, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.427383 1 O s 48 -6.537207 2 H s + 71 -6.537208 3 H s 14 -4.635978 1 O pz + 5 1.904835 1 O s 54 1.339118 2 H px + 77 -1.339118 3 H px 56 -1.192720 2 H pz + 79 -1.192720 3 H pz 32 1.165715 1 O d 2 + + Vector 50 Occ=0.000000D+00 E= 2.062371D+00 + MO Center= -2.7D-08, -1.1D-10, 4.2D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.518318 1 O s 5 4.749026 1 O s + 49 -3.894711 2 H s 72 -3.894711 3 H s + 14 -3.252138 1 O pz 48 -2.942755 2 H s + 71 -2.942755 3 H s 54 2.282066 2 H px + 77 -2.282066 3 H px 57 1.268451 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.106665D+00 + MO Center= 5.2D-10, -7.7D-11, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.294509 1 O f -1 29 -1.101292 1 O d -1 + 13 0.837882 1 O py 55 -0.513557 2 H py + 78 -0.513557 3 H py 65 0.383481 2 H d -2 + 88 -0.383481 3 H d -2 66 0.380524 2 H d -1 + 89 0.380524 3 H d -1 40 -0.203043 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.116246D+00 + MO Center= 9.5D-08, -2.8D-12, 2.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.173340 2 H s 72 -4.173341 3 H s + 31 1.955235 1 O d 1 54 -1.818340 2 H px + 77 -1.818341 3 H px 57 -1.699062 2 H px + 80 -1.699062 3 H px 9 -1.254336 1 O px + 56 1.213815 2 H pz 79 -1.213816 3 H pz + + Vector 53 Occ=0.000000D+00 E= 2.157636D+00 + MO Center= -1.2D-07, -2.8D-10, 8.5D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.749997 1 O s 48 -8.104675 2 H s + 71 -8.104677 3 H s 14 -5.645167 1 O pz + 32 2.091859 1 O d 2 5 1.687481 1 O s + 54 1.563157 2 H px 77 -1.563156 3 H px + 56 -1.146182 2 H pz 79 -1.146181 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.365502D+00 + MO Center= -6.5D-09, 2.0D-10, 1.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.668181 1 O px 48 -11.652049 2 H s + 71 11.652048 3 H s 49 -8.322328 2 H s + 72 8.322328 3 H s 31 4.094460 1 O d 1 + 56 -2.440439 2 H pz 79 2.440439 3 H pz + 54 2.225500 2 H px 77 2.225499 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.373278D+00 + MO Center= 2.6D-09, 8.1D-11, 5.9D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.773830 1 O py 55 -2.424565 2 H py + 78 -2.424565 3 H py 40 1.487283 1 O f -3 + 29 -1.319902 1 O d -1 24 -1.076656 1 O d -1 + 58 -0.932226 2 H py 81 -0.932226 3 H py + 65 0.753619 2 H d -2 88 -0.753619 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.417247D+00 + MO Center= 1.8D-08, -1.2D-11, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.867189 1 O s 14 2.779789 1 O pz + 56 -2.392349 2 H pz 79 -2.392349 3 H pz + 30 -1.692991 1 O d 0 48 -1.235107 2 H s + 71 -1.235107 3 H s 25 -1.164186 1 O d 0 + 27 1.043986 1 O d 2 49 -0.971274 2 H s + + Vector 57 Occ=0.000000D+00 E= 2.506259D+00 + MO Center= -1.4D-08, 7.2D-12, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.375709 2 H s 71 -4.375708 3 H s + 54 -2.701086 2 H px 77 -2.701085 3 H px + 31 -2.137645 1 O d 1 44 1.898568 1 O f 1 + 49 1.242400 2 H s 72 -1.242400 3 H s + 56 -1.122868 2 H pz 67 -1.124885 2 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.551526D+00 + MO Center= 1.2D-08, -3.4D-11, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.691136 2 H py 78 -2.691136 3 H py + 28 -1.972297 1 O d -2 41 1.699149 1 O f -2 + 23 -1.360599 1 O d -2 65 -0.923227 2 H d -2 + 88 -0.923227 3 H d -2 58 0.904591 2 H py + 81 -0.904591 3 H py 66 0.723111 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.235248D+00 + MO Center= 1.8D-07, -6.3D-12, -3.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.937727 2 H s 71 -1.937727 3 H s + 12 -1.585956 1 O px 49 -1.071696 2 H s + 72 1.071695 3 H s 47 -0.948351 2 H s + 70 0.948351 3 H s 56 0.788599 2 H pz + 79 -0.788599 3 H pz 44 -0.705716 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.325140D+00 + MO Center= -1.6D-07, 1.4D-11, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.876069 1 O s 49 -1.149743 2 H s + 72 -1.149743 3 H s 47 -1.004385 2 H s + 70 -1.004386 3 H s 45 -0.856185 1 O f 2 + 32 0.736709 1 O d 2 30 -0.724481 1 O d 0 + 43 0.583312 1 O f 0 56 -0.542973 2 H pz + + Vector 61 Occ=0.000000D+00 E= 3.546201D+00 + MO Center= -1.9D-08, -4.1D-11, -9.7D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998536 1 O py 10 -1.000438 1 O py + 61 -0.339815 2 H d -1 84 -0.339815 3 H d -1 + 60 0.324293 2 H d -2 83 -0.324293 3 H d -2 + 65 -0.284996 2 H d -2 88 0.284996 3 H d -2 + 16 -0.248884 1 O py 66 0.243530 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.643979D+00 + MO Center= 5.2D-08, 2.9D-12, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.628421 2 H d -1 84 -0.628421 3 H d -1 + 60 0.444726 2 H d -2 83 0.444726 3 H d -2 + 65 -0.418826 2 H d -2 88 -0.418826 3 H d -2 + 52 -0.302330 2 H py 75 0.302330 3 H py + 66 -0.268179 2 H d -1 89 0.268179 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.793964D+00 + MO Center= 1.8D-07, 4.7D-12, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.206536 1 O s 14 -1.847651 1 O pz + 48 -1.140027 2 H s 71 -1.140027 3 H s + 54 1.108981 2 H px 77 -1.108982 3 H px + 5 0.982316 1 O s 30 0.881389 1 O d 0 + 49 -0.730017 2 H s 72 -0.730017 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.870529D+00 + MO Center= -1.3D-07, -9.6D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.780524 1 O px 48 -1.904905 2 H s + 71 1.904905 3 H s 31 1.452301 1 O d 1 + 54 -1.179731 2 H px 77 -1.179730 3 H px + 57 -0.950647 2 H px 80 -0.950646 3 H px + 49 0.900004 2 H s 72 -0.900004 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.911489D+00 + MO Center= 3.7D-08, -7.5D-12, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.727201 1 O py 55 -1.138048 2 H py + 78 -1.138048 3 H py 29 -0.718024 1 O d -1 + 52 0.642709 2 H py 75 0.642709 3 H py + 60 0.552577 2 H d -2 83 -0.552577 3 H d -2 + 42 0.534382 1 O f -1 61 0.443367 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.992205D+00 + MO Center= -7.7D-08, 1.7D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.655392 2 H py 78 -1.655392 3 H py + 28 -1.227802 1 O d -2 52 -0.877709 2 H py + 75 0.877709 3 H py 66 0.500394 2 H d -1 + 89 -0.500394 3 H d -1 60 -0.482373 2 H d -2 + 83 -0.482373 3 H d -2 23 -0.301133 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.004965D+00 + MO Center= 3.2D-08, 1.3D-10, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.095927 1 O py 55 -1.500605 2 H py + 78 -1.500605 3 H py 29 -0.828551 1 O d -1 + 52 0.725615 2 H py 75 0.725615 3 H py + 61 -0.613932 2 H d -1 84 -0.613932 3 H d -1 + 10 0.489331 1 O py 65 0.444677 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009045D+00 + MO Center= -6.4D-08, -1.3D-10, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.014329 1 O s 56 -2.357286 2 H pz + 79 -2.357287 3 H pz 14 1.531511 1 O pz + 30 -1.481215 1 O d 0 48 -1.389094 2 H s + 71 -1.389095 3 H s 5 1.303538 1 O s + 49 -1.191819 2 H s 72 -1.191820 3 H s + + Vector 69 Occ=0.000000D+00 E= 4.068788D+00 + MO Center= 1.1D-07, 2.7D-12, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.126072 1 O px 48 -3.434751 2 H s + 71 3.434751 3 H s 49 -2.624217 2 H s + 72 2.624216 3 H s 56 -2.051405 2 H pz + 79 2.051404 3 H pz 9 1.381043 1 O px + 59 -0.965041 2 H pz 82 0.965040 3 H pz + + Vector 70 Occ=0.000000D+00 E= 4.208247D+00 + MO Center= 2.7D-08, 5.5D-13, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.630145 1 O s 5 4.606838 1 O s + 48 -4.066384 2 H s 71 -4.066386 3 H s + 49 -3.767132 2 H s 72 -3.767133 3 H s + 14 -3.103084 1 O pz 54 2.576100 2 H px + 77 -2.576100 3 H px 11 -2.000315 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.349014D+00 + MO Center= 1.4D-08, 3.5D-12, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.726606 1 O px 48 -2.903521 2 H s + 71 2.903519 3 H s 31 1.592404 1 O d 1 + 54 -0.884114 2 H px 77 -0.884115 3 H px + 56 -0.781244 2 H pz 79 0.781243 3 H pz + 51 0.748335 2 H px 74 0.748336 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.704645D+00 + MO Center= 1.2D-07, 3.7D-11, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.758326 1 O d -2 55 -1.667950 2 H py + 78 1.667949 3 H py 41 -1.331358 1 O f -2 + 28 0.862918 1 O d -2 60 0.855984 2 H d -2 + 83 0.855984 3 H d -2 61 -0.771386 2 H d -1 + 84 0.771385 3 H d -1 52 -0.404662 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.738085D+00 + MO Center= 2.7D-07, -2.1D-11, -4.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.753902 2 H s 71 -5.753900 3 H s + 49 3.914593 2 H s 72 -3.914592 3 H s + 54 -3.858137 2 H px 77 -3.858136 3 H px + 9 -2.924524 1 O px 12 -2.638377 1 O px + 26 -1.493729 1 O d 1 56 1.319800 2 H pz + + Vector 74 Occ=0.000000D+00 E= 4.794884D+00 + MO Center= 5.3D-09, 5.9D-12, -1.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.965748 1 O px 56 -2.733145 2 H pz + 79 2.733146 3 H pz 49 -2.713362 2 H s + 72 2.713364 3 H s 48 -2.155327 2 H s + 71 2.155330 3 H s 9 2.025504 1 O px + 44 1.775512 1 O f 1 62 -0.967539 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.812683D+00 + MO Center= -2.6D-07, -1.4D-11, -2.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.394731 1 O s 48 -3.441687 2 H s + 71 -3.441690 3 H s 5 2.028369 1 O s + 54 1.927450 2 H px 77 -1.927452 3 H px + 49 -1.700694 2 H s 72 -1.700695 3 H s + 14 -1.663283 1 O pz 11 -1.458063 1 O pz + + Vector 76 Occ=0.000000D+00 E= 5.008737D+00 + MO Center= -1.0D-07, 1.4D-13, -2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.823293 1 O py 13 1.818805 1 O py + 55 -1.591628 2 H py 78 -1.591628 3 H py + 24 -1.184028 1 O d -1 40 0.896172 1 O f -3 + 60 0.874207 2 H d -2 83 -0.874207 3 H d -2 + 7 -0.733779 1 O py 29 -0.698015 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.175693D+00 + MO Center= -1.0D-08, -8.3D-12, -7.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.912949 1 O s 48 -6.419037 2 H s + 71 -6.419036 3 H s 14 -3.613634 1 O pz + 27 1.996942 1 O d 2 5 1.966998 1 O s + 56 -1.832686 2 H pz 79 -1.832686 3 H pz + 11 -1.581811 1 O pz 32 1.468691 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.614688D+00 + MO Center= -2.3D-08, 1.2D-11, -1.2D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.737018 1 O s 48 -5.781499 2 H s + 71 -5.781500 3 H s 14 -4.601464 1 O pz + 11 -2.981643 1 O pz 54 1.962322 2 H px + 77 -1.962322 3 H px 5 1.909904 1 O s + 25 1.266324 1 O d 0 49 -1.151153 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.949736D+00 + MO Center= 4.5D-09, 2.0D-11, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.390951 2 H s 71 8.390951 3 H s + 12 7.937288 1 O px 49 -4.155906 2 H s + 72 4.155906 3 H s 9 3.414028 1 O px + 31 2.621525 1 O d 1 26 2.201900 1 O d 1 + 54 1.982544 2 H px 77 1.982544 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.130411D+00 + MO Center= -3.8D-09, -8.3D-13, 8.4D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.153956 1 O f -1 42 -0.716090 1 O f -1 + 33 -0.436618 1 O f -3 13 -0.365333 1 O py + 29 0.365131 1 O d -1 55 0.259871 2 H py + 78 0.259871 3 H py 40 0.213064 1 O f -3 + 65 -0.189909 2 H d -2 88 0.189909 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.307631D+00 + MO Center= 1.9D-10, -7.3D-12, -2.0D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.288980 1 O s 36 0.928778 1 O f 0 + 14 -0.850460 1 O pz 48 -0.775659 2 H s + 71 -0.775660 3 H s 38 0.719279 1 O f 2 + 5 0.408166 1 O s 11 0.406983 1 O pz + 54 0.399813 2 H px 77 -0.399813 3 H px + + Vector 82 Occ=0.000000D+00 E= 6.531571D+00 + MO Center= 1.0D-08, -2.4D-11, 1.3D-01, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.046257 1 O d -1 33 -0.906173 1 O f -3 + 19 -0.768499 1 O d -1 10 -0.683439 1 O py + 35 -0.432636 1 O f -1 29 -0.406736 1 O d -1 + 60 -0.389713 2 H d -2 83 0.389713 3 H d -2 + 52 0.339525 2 H py 75 0.339525 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.602829D+00 + MO Center= 8.2D-08, 8.2D-13, 5.4D-02, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.567153 1 O py 19 0.957177 1 O d -1 + 33 -0.803435 1 O f -3 55 -0.775345 2 H py + 78 -0.775344 3 H py 24 -0.657952 1 O d -1 + 40 0.519024 1 O f -3 58 -0.295270 2 H py + 81 -0.295269 3 H py 65 0.293297 2 H d -2 + + Vector 84 Occ=0.000000D+00 E= 6.674369D+00 + MO Center= 1.7D-08, 1.4D-11, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.335152 1 O d 0 20 -1.104655 1 O d 0 + 14 -1.039481 1 O pz 4 0.663214 1 O s + 56 0.562692 2 H pz 79 0.562692 3 H pz + 22 -0.466481 1 O d 2 32 -0.467438 1 O d 2 + 11 -0.451368 1 O pz 54 0.408505 2 H px + + Vector 85 Occ=0.000000D+00 E= 6.694924D+00 + MO Center= -4.1D-08, -5.0D-10, 5.1D-02, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.306881 1 O d -2 18 1.234999 1 O d -2 + 55 0.978124 2 H py 78 -0.978124 3 H py + 41 0.575678 1 O f -2 65 -0.405915 2 H d -2 + 88 -0.405915 3 H d -2 28 -0.331493 1 O d -2 + 34 -0.282542 1 O f -2 66 0.250650 2 H d -1 + + Vector 86 Occ=0.000000D+00 E= 6.696264D+00 + MO Center= -1.1D-08, 4.9D-10, 3.2D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.998497 2 H s 71 -1.998497 3 H s + 9 -1.668121 1 O px 26 -1.086732 1 O d 1 + 39 1.024169 1 O f 3 54 -0.841270 2 H px + 77 -0.841270 3 H px 12 -0.825337 1 O px + 31 -0.711986 1 O d 1 37 -0.714530 1 O f 1 + + Vector 87 Occ=0.000000D+00 E= 6.719604D+00 + MO Center= -5.8D-08, 9.0D-12, 6.5D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.307505 1 O f -2 23 -0.949457 1 O d -2 + 52 0.458391 2 H py 75 -0.458391 3 H py + 28 0.445215 1 O d -2 60 -0.437860 2 H d -2 + 83 -0.437860 3 H d -2 61 0.371815 2 H d -1 + 84 -0.371815 3 H d -1 41 -0.307256 1 O f -2 + + Vector 88 Occ=0.000000D+00 E= 6.895435D+00 + MO Center= -3.7D-08, 3.6D-12, -2.3D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.387436 1 O pz 38 0.891854 1 O f 2 + 2 0.884483 1 O s 48 0.736868 2 H s + 71 0.736868 3 H s 4 -0.729359 1 O s + 36 -0.708693 1 O f 0 56 -0.677587 2 H pz + 79 -0.677588 3 H pz 1 0.663185 1 O s + + Vector 89 Occ=0.000000D+00 E= 7.255470D+00 + MO Center= 8.6D-08, -2.7D-12, 5.1D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.911157 1 O s 27 1.927055 1 O d 2 + 25 -1.429225 1 O d 0 48 -1.310731 2 H s + 71 -1.310727 3 H s 22 -0.983547 1 O d 2 + 56 -0.917323 2 H pz 79 -0.917323 3 H pz + 47 -0.822917 2 H s 70 -0.822915 3 H s + + Vector 90 Occ=0.000000D+00 E= 7.282207D+00 + MO Center= -1.0D-07, 3.8D-12, 1.3D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -3.087453 2 H s 71 3.087454 3 H s + 12 2.942379 1 O px 26 2.485775 1 O d 1 + 9 1.869745 1 O px 49 -1.298579 2 H s + 72 1.298579 3 H s 47 -1.089982 2 H s + 70 1.089984 3 H s 37 -1.082509 1 O f 1 + + Vector 91 Occ=0.000000D+00 E= 8.118482D+00 + MO Center= 1.5D-08, -1.8D-13, -8.4D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.120197 2 H s 71 -5.120197 3 H s + 9 -3.965296 1 O px 12 -3.111706 1 O px + 54 -2.013516 2 H px 77 -2.013516 3 H px + 56 1.909186 2 H pz 79 -1.909186 3 H pz + 49 1.823753 2 H s 72 -1.823753 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.455934D+01 + MO Center= -2.2D-08, 1.7D-12, -6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.555171 1 O s 1 4.691433 1 O s + 4 4.015947 1 O s 11 -2.962433 1 O pz + 48 -2.888497 2 H s 71 -2.888498 3 H s + 3 -2.684982 1 O s 54 2.072501 2 H px + 77 -2.072502 3 H px 56 -1.830957 2 H pz center of mass @@ -4966,9 +11430,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.259894854433 0.000000000000 0.000000085743 - 0.000000000000 6.452091883510 0.000000000000 - 0.000000085743 0.000000000000 4.192197029078 + 2.259508676667 0.000000000000 0.000000087576 + 0.000000000000 6.450967931584 0.000000000000 + 0.000000087576 0.000000000000 4.191459254917 Multipole analysis of the density --------------------------------- @@ -4978,15 +11442,15 @@ TDDFT h2o BP86/aug-cc-pVTZ 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 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 -0.710774 -0.361006 -0.361006 0.011238 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.710765 -0.361044 -0.361044 0.011323 - 2 2 0 0 -3.370674 -3.765161 -3.765161 4.159648 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 2 0 0 -3.370788 -3.764852 -3.764852 4.158916 + 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 -5.840785 -2.920392 -2.920392 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.848498 -3.434225 -3.434225 2.019953 + 2 0 2 0 -5.840636 -2.920318 -2.920318 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.848461 -3.434034 -3.434034 2.019608 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -5024,7 +11488,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -5045,84 +11509,101 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000492795 + Grid integrated density: 10.000000492836 Requested integration accuracy: 0.10E-13 - SCF residual: 1.848986552003213E-007 + SCF residual: 1.892287281770568E-007 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 64.6 + Start time 165.2 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 -File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.81D+01 65.0 - 2 6 4.79D+01 65.5 - 3 9 7.69D+00 66.0 - 4 12 1.19D+00 66.6 - 5 15 1.07D-01 67.1 - 6 18 4.23D-03 67.6 - 7 21 6.95D-04 68.2 - 8 24 4.92D-05 68.7 + 1 3 2.10D+00 171.3 + 2 6 1.84D+00 176.8 + 3 9 1.58D-01 182.0 + 4 12 1.59D-02 187.5 + 5 15 4.63D-04 192.7 + 6 18 6.13D-05 197.6 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 10.9607 -0.0000 -0.0000 - 2 -0.0000 10.6870 0.0000 - 3 -0.0000 -0.0000 10.6785 + 1 10.9589 -0.0000 -0.0000 + 2 -0.0000 10.6864 0.0000 + 3 -0.0000 0.0000 10.6772 + + Imaginary part: + + 1 2 3 + 1 0.0419 -0.0000 -0.0000 + 2 -0.0000 0.0964 0.0000 + 3 -0.0000 0.0000 0.0574 + + ------------------------------------------ + average: 10.77418 + I 0.06521 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 10.9607452 -0.0000000 -0.0000001 - Y -0.0000000 10.6870291 0.0000000 - Z -0.0000001 -0.0000000 10.6784518 + X 10.9589140 -0.0000000 -0.0000001 + Y -0.0000000 10.6864083 0.0000000 + Z -0.0000001 0.0000000 10.6772286 ----------------------------------------------- - Eigenvalues = 10.9607452 10.6870291 10.6784518 - Isotropic = 10.7754087 - Anisotropic = 0.2270710 + Eigenvalues = 10.9589140 10.6864083 10.6772286 + Isotropic = 10.7741836 + Anisotropic = 0.2772096 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0418546 -0.0000000 -0.0000000 + Y -0.0000000 0.0964107 0.0000000 + Z -0.0000000 0.0000000 0.0573735 + ----------------------------------------------- + Eigenvalues = 0.0418546 0.0964107 0.0573735 + Isotropic = 0.0652129 + Anisotropic = 0.0486883 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0419 -0.0000 -0.0000 - 2 -0.0000 0.0964 -0.0000 - 3 -0.0000 0.0000 0.0574 - - average: 10.7754087064276 + I 6.522685605523604E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4292 0.0000 - 2 0.7050 0.0000 0.0000 + 1 -0.0000 0.4292 -0.0000 + 2 0.7042 0.0000 0.0000 3 -0.0000 -0.0000 -0.0000 Imaginary part: 1 2 3 - 1 -0.0000 -0.0371 -0.0000 - 2 -0.0759 -0.0000 -0.0000 - 3 0.0000 0.0000 0.0000 - average: 5.257212281927244E-009 + I -3.927865807639722E-009 - - Exiting AOResponse driver routine - Stepsize : 1.022126967361455E-002 + 1 -0.0000 0.0371 -0.0000 + 2 0.0758 0.0000 0.0000 + 3 -0.0000 -0.0000 -0.0000 - 3680.51 REAL 115.866691 - 3680.51 IMAGINARY 0.013149 - 3680.51 TOTAL 115.879840 + ------------------------------------------ + average: -0.00000 + I -0.00000 + + Exiting AOResponse driver routine + Stepsize : 1.022126963388212E-002 + + 3680.51 REAL 121.050628 + 3680.51 IMAGINARY 0.013737 + 3680.51 TOTAL 121.064365 Writing mini: ./h2o_raman_4.raman_0007-0009_nblock @@ -5178,9 +11659,9 @@ Writing modecounter= 2 This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -5206,7 +11687,7 @@ Writing modecounter= 2 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. @@ -5218,60 +11699,60 @@ Writing modecounter= 2 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 35.4 - Time prior to 1st pass: 35.4 + Time after variat. SCF: 197.9 + Time prior to 1st pass: 197.9 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411505969 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000463483 + Grid integrated density: 10.000000462124 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13067212 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136072 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660506988 -8.55D+01 1.38D-04 2.00D-04 35.6 - Grid integrated density: 10.000000462509 + d= 0,ls=0.0,diis 1 -76.4660474802 -8.55D+01 1.42D-04 2.13D-04 198.4 + Grid integrated density: 10.000000461130 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660629075 -1.22D-05 4.09D-05 4.35D-05 35.7 - Grid integrated density: 10.000000463100 + d= 0,ls=0.0,diis 2 -76.4660605376 -1.31D-05 4.20D-05 4.57D-05 199.1 + Grid integrated density: 10.000000461734 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660620752 8.32D-07 2.40D-05 5.41D-05 35.7 - Grid integrated density: 10.000000462712 + d= 0,ls=0.0,diis 3 -76.4660596327 9.05D-07 2.46D-05 5.69D-05 199.6 + Grid integrated density: 10.000000461337 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660665009 -4.43D-06 4.04D-06 1.05D-06 35.8 - Grid integrated density: 10.000000462754 + d= 0,ls=0.0,diis 4 -76.4660643125 -4.68D-06 4.19D-06 1.13D-06 200.1 + Grid integrated density: 10.000000461380 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660665986 -9.77D-08 4.45D-07 9.05D-09 35.9 - Grid integrated density: 10.000000462752 + d= 0,ls=0.0,diis 5 -76.4660644178 -1.05D-07 4.59D-07 9.64D-09 200.6 + Grid integrated density: 10.000000461379 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 6 -76.4660665996 -9.98D-10 6.08D-08 2.78D-10 35.9 + d= 0,ls=0.0,diis 6 -76.4660644189 -1.06D-09 6.22D-08 2.93D-10 201.4 - Total DFT energy = -76.466066599602 - One electron energy = -122.762770014455 - Coulomb energy = 46.545838041982 - Exchange-Corr. energy = -9.312126891544 - Nuclear repulsion energy = 9.062992264414 + Total DFT energy = -76.466064418868 + One electron energy = -122.762785831028 + Coulomb energy = 46.545846114150 + Exchange-Corr. energy = -9.312128126636 + Nuclear repulsion energy = 9.063003424646 - Numeric. integr. density = 10.000000462752 + Numeric. integr. density = 10.000000461379 - Total iterative time = 0.5s + Total iterative time = 3.5s @@ -5279,204 +11760,918 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878176D+01 - MO Center= -3.6D-04, 3.5D-20, 1.2D-01, r^2= 1.5D-02 + MO Center= -3.7D-04, -2.4D-16, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974034 1 O s + 1 0.974034 1 O s 3 0.050587 1 O s - Vector 2 Occ=2.000000D+00 E=-9.312679D-01 - MO Center= -3.1D-03, -3.5D-16, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.312688D-01 + MO Center= -3.3D-03, -2.2D-13, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482516 1 O s 4 0.280645 1 O s + 2 0.482515 1 O s 4 0.280642 1 O s + 3 0.143206 1 O s 70 0.095737 3 H s + 47 0.093446 2 H s 11 -0.081979 1 O pz + 71 0.080670 3 H s 48 0.077559 2 H s + 8 -0.069691 1 O pz 5 0.033888 1 O s - Vector 3 Occ=2.000000D+00 E=-4.837547D-01 - MO Center= 4.2D-03, 3.5D-17, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.837546D-01 + MO Center= 4.3D-03, 2.6D-13, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325125 1 O px 6 0.301016 1 O px - 71 -0.227636 3 H s 48 0.224884 2 H s + 71 -0.227691 3 H s 48 0.224829 2 H s + 47 0.147076 2 H s 70 -0.147678 3 H s + 12 0.143813 1 O px 49 0.052532 2 H s + 72 -0.052463 3 H s 79 -0.025210 3 H pz Vector 4 Occ=2.000000D+00 E=-3.468834D-01 - MO Center= 6.4D-04, 1.6D-15, 1.8D-01, r^2= 7.5D-01 + MO Center= 6.7D-04, 2.4D-13, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359427 1 O pz 4 0.345274 1 O s - 8 0.320067 1 O pz 14 0.206029 1 O pz - 2 0.200243 1 O s 48 -0.175069 2 H s - 71 -0.175809 3 H s + 8 0.320067 1 O pz 14 0.206028 1 O pz + 2 0.200243 1 O s 48 -0.175054 2 H s + 71 -0.175824 3 H s 5 0.102013 1 O s + 47 -0.086880 2 H s 70 -0.086522 3 H s Vector 5 Occ=2.000000D+00 E=-2.695736D-01 - MO Center= -5.1D-04, -4.2D-16, 7.3D-02, r^2= 7.2D-01 + MO Center= -5.3D-04, -5.2D-14, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428223 1 O py 7 0.365058 1 O py - 13 0.324364 1 O py + 13 0.324364 1 O py 16 0.054601 1 O py + 78 0.031533 3 H py 55 0.031013 2 H py - Vector 6 Occ=0.000000D+00 E=-3.237763D-02 - MO Center= 2.2D-02, 4.2D-15, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.237824D-02 + MO Center= 2.3D-02, -2.1D-12, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.480977 1 O s 50 -0.470769 2 H s - 73 -0.454898 3 H s 4 0.366078 1 O s - 49 -0.356079 2 H s 72 -0.351432 3 H s - 14 -0.191682 1 O pz 2 0.150954 1 O s + 5 0.480963 1 O s 50 -0.471082 2 H s + 73 -0.454573 3 H s 4 0.366073 1 O s + 49 -0.356170 2 H s 72 -0.351335 3 H s + 14 -0.191680 1 O pz 2 0.150954 1 O s + 48 -0.146412 2 H s 71 -0.142759 3 H s - Vector 7 Occ=0.000000D+00 E= 1.510315D-02 - MO Center= -3.1D-02, 8.4D-16, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.510314D-02 + MO Center= -3.2D-02, 1.1D-11, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.641183 3 H s 50 2.624137 2 H s - 72 -0.813258 3 H s 49 0.795948 2 H s - 15 -0.645511 1 O px 12 -0.341883 1 O px - 71 -0.160632 3 H s 48 0.157200 2 H s + 73 -2.641510 3 H s 50 2.623785 2 H s + 72 -0.813599 3 H s 49 0.795605 2 H s + 15 -0.645507 1 O px 12 -0.341882 1 O px + 71 -0.160701 3 H s 48 0.157133 2 H s + 9 -0.127957 1 O px 82 -0.104946 3 H pz - Vector 8 Occ=0.000000D+00 E= 6.595911D-02 - MO Center= 6.7D-02, -1.6D-14, -6.7D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.595804D-02 + MO Center= 7.0D-02, -9.7D-14, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.389193 1 O s 49 -2.131052 2 H s - 72 -2.116816 3 H s 4 1.367171 1 O s - 17 -1.132190 1 O pz 50 -1.072401 2 H s - 73 -0.971850 3 H s 57 0.696266 2 H px - 80 -0.675365 3 H px 59 -0.554212 2 H pz + 5 5.389040 1 O s 49 -2.131261 2 H s + 72 -2.116450 3 H s 4 1.367140 1 O s + 17 -1.132139 1 O pz 50 -1.074401 2 H s + 73 -0.969830 3 H s 57 0.696673 2 H px + 80 -0.674934 3 H px 59 -0.554673 2 H pz - Vector 9 Occ=0.000000D+00 E= 9.419621D-02 - MO Center= 4.3D-03, -1.5D-15, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.419614D-02 + MO Center= 4.5D-03, 6.3D-12, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.494148 1 O py 81 -0.314656 3 H py - 58 -0.304297 2 H py + 16 1.494149 1 O py 81 -0.314864 3 H py + 58 -0.304091 2 H py 10 -0.144129 1 O py + 29 -0.135482 1 O d -1 7 -0.133814 1 O py + 13 -0.060884 1 O py 88 -0.045599 3 H d -2 + 65 0.044507 2 H d -2 89 -0.031008 3 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.878009D-02 - MO Center= 2.3D-01, 1.1D-14, 1.2D-01, r^2= 8.3D+00 + Vector 10 Occ=0.000000D+00 E= 9.877276D-02 + MO Center= 2.4D-01, -2.5D-12, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.432983 1 O pz 72 0.993897 3 H s - 50 -0.950330 2 H s 59 -0.482569 2 H pz - 57 0.460770 2 H px 15 0.318629 1 O px - 4 0.253811 1 O s 73 0.252201 3 H s - 5 0.237029 1 O s 14 -0.221735 1 O pz + 17 1.431090 1 O pz 72 1.008640 3 H s + 50 -0.969982 2 H s 59 -0.488019 2 H pz + 57 0.466440 2 H px 15 0.329515 1 O px + 73 0.273705 3 H s 4 0.252637 1 O s + 5 0.233843 1 O s 14 -0.221197 1 O pz - Vector 11 Occ=0.000000D+00 E= 1.009197D-01 - MO Center= -2.9D-01, 6.5D-16, -7.8D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.009275D-01 + MO Center= -3.0D-01, -2.1D-13, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -2.938407 3 H s 50 2.745064 2 H s - 49 2.133080 2 H s 72 -2.036957 3 H s - 15 -1.532927 1 O px 80 -0.980053 3 H px - 82 -0.974244 3 H pz 57 -0.830873 2 H px - 59 0.811761 2 H pz 12 -0.537861 1 O px + 73 -2.937347 3 H s 50 2.737216 2 H s + 49 2.131497 2 H s 72 -2.032630 3 H s + 15 -1.530631 1 O px 80 -0.981319 3 H px + 82 -0.975797 3 H pz 57 -0.826909 2 H px + 59 0.807617 2 H pz 12 -0.537119 1 O px Vector 12 Occ=0.000000D+00 E= 1.477619D-01 - MO Center= 1.0D-02, 3.7D-15, 6.4D-01, r^2= 8.7D+00 + MO Center= 1.1D-02, -1.2D-11, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206117 1 O px 49 -2.863065 2 H s - 72 2.802996 3 H s 50 -2.155933 2 H s - 73 2.142512 3 H s 12 1.389662 1 O px - 48 -0.939938 2 H s 71 0.940664 3 H s - 31 0.579401 1 O d 1 + 15 3.206108 1 O px 49 -2.864237 2 H s + 72 2.801766 3 H s 50 -2.156192 2 H s + 73 2.142235 3 H s 12 1.389650 1 O px + 48 -0.939912 2 H s 71 0.940666 3 H s + 31 0.579398 1 O d 1 54 0.145468 2 H px - Vector 13 Occ=0.000000D+00 E= 1.680168D-01 - MO Center= 1.9D-03, 1.3D-15, -1.8D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.680169D-01 + MO Center= 2.0D-03, -5.3D-13, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437524 1 O s 49 -1.646812 2 H s - 72 -1.646799 3 H s 59 -0.995791 2 H pz - 82 -0.979317 3 H pz 80 0.619084 3 H px - 57 -0.605113 2 H px 17 0.458333 1 O pz - 4 0.442421 1 O s 30 -0.424056 1 O d 0 + 5 3.437441 1 O s 49 -1.646773 2 H s + 72 -1.646759 3 H s 59 -0.996115 2 H pz + 82 -0.978983 3 H pz 80 0.619372 3 H px + 57 -0.604843 2 H px 17 0.458347 1 O pz + 4 0.442402 1 O s 30 -0.424057 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.910773D-01 - MO Center= 1.2D-02, -4.9D-15, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.910772D-01 + MO Center= 1.2D-02, 7.9D-12, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.595641 2 H py 81 -1.568719 3 H py - 28 -0.471762 1 O d -2 55 0.230477 2 H py - 78 -0.230524 3 H py 65 -0.187091 2 H d -2 - 88 -0.183219 3 H d -2 66 0.167611 2 H d -1 - 89 -0.166468 3 H d -1 + 58 1.596165 2 H py 81 -1.568166 3 H py + 28 -0.471756 1 O d -2 55 0.230472 2 H py + 78 -0.230520 3 H py 65 -0.187166 2 H d -2 + 88 -0.183138 3 H d -2 66 0.167632 2 H d -1 + 89 -0.166443 3 H d -1 41 0.072111 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.138608D-01 - MO Center= -1.1D-02, -8.1D-16, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.138611D-01 + MO Center= -1.1D-02, -5.2D-11, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.984149 1 O py 81 -1.747648 3 H py - 58 -1.696852 2 H py 13 1.489020 1 O py - 29 -0.395459 1 O d -1 78 -0.278853 3 H py - 55 -0.265064 2 H py 88 -0.250697 3 H d -2 - 65 0.243309 2 H d -2 + 16 1.984144 1 O py 81 -1.748661 3 H py + 58 -1.695835 2 H py 13 1.489027 1 O py + 29 -0.395457 1 O d -1 78 -0.279132 3 H py + 55 -0.264791 2 H py 88 -0.250843 3 H d -2 + 65 0.243160 2 H d -2 89 -0.135671 3 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.157209D-01 - MO Center= -2.3D-03, -5.2D-19, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.157210D-01 + MO Center= -2.4D-03, 5.4D-11, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579607 1 O s 72 -3.865735 3 H s - 49 -3.841246 2 H s 17 -2.513403 1 O pz - 14 -2.002485 1 O pz 4 1.474266 1 O s - 71 -1.103900 3 H s 48 -1.053108 2 H s - 82 0.644686 3 H pz 59 0.623866 2 H pz + 5 7.579601 1 O s 72 -3.866222 3 H s + 49 -3.840756 2 H s 17 -2.513399 1 O pz + 14 -2.002494 1 O pz 4 1.474283 1 O s + 71 -1.104928 3 H s 48 -1.052106 2 H s + 82 0.645103 3 H pz 59 0.623451 2 H pz - Vector 17 Occ=0.000000D+00 E= 3.079965D-01 - MO Center= 1.2D-02, 5.8D-16, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.079961D-01 + MO Center= 1.3D-02, -1.5D-13, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 4.096704 2 H px 80 3.971875 3 H px - 15 -3.415089 1 O px 49 -3.345665 2 H s - 72 2.998939 3 H s 82 -1.833899 3 H pz - 59 1.682104 2 H pz 12 -1.194092 1 O px - 73 -0.858036 3 H s 50 0.804036 2 H s + 57 4.099622 2 H px 80 3.969626 3 H px + 15 -3.414564 1 O px 49 -3.353946 2 H s + 72 2.992975 3 H s 82 -1.836528 3 H pz + 59 1.678517 2 H pz 12 -1.193696 1 O px + 73 -0.858729 3 H s 50 0.802509 2 H s - Vector 18 Occ=0.000000D+00 E= 3.126912D-01 - MO Center= 2.6D-01, -4.0D-15, -8.2D-01, r^2= 7.9D+00 + Vector 18 Occ=0.000000D+00 E= 3.126837D-01 + MO Center= 2.7D-01, 3.0D-12, -8.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.669295 1 O s 49 -5.394403 2 H s - 72 -4.314730 3 H s 4 4.115090 1 O s - 57 2.197963 2 H px 59 -2.031729 2 H pz - 80 -1.955416 3 H px 82 -1.531976 3 H pz - 50 -0.956997 2 H s 73 -0.539592 3 H s + 5 8.665253 1 O s 49 -5.412760 2 H s + 72 -4.291695 3 H s 4 4.113216 1 O s + 57 2.201543 2 H px 59 -2.040846 2 H pz + 80 -1.950261 3 H px 82 -1.521359 3 H pz + 50 -0.964879 2 H s 73 -0.531097 3 H s - Vector 19 Occ=0.000000D+00 E= 3.249134D-01 - MO Center= -2.7D-01, 9.6D-16, -9.0D-01, r^2= 7.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.249218D-01 + MO Center= -2.8D-01, -4.5D-12, -9.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 8.302031 3 H s 49 -7.282285 2 H s - 80 3.188657 3 H px 57 2.804444 2 H px - 82 2.314656 3 H pz 73 2.077155 3 H s - 59 -1.981349 2 H pz 15 1.947255 1 O px - 50 -1.935441 2 H s 12 1.649466 1 O px + 72 8.320034 3 H s 49 -7.260494 2 H s + 80 3.195507 3 H px 57 2.796331 2 H px + 82 2.320362 3 H pz 73 2.079223 3 H s + 59 -1.974076 2 H pz 15 1.946448 1 O px + 50 -1.931988 2 H s 12 1.648799 1 O px Vector 20 Occ=0.000000D+00 E= 4.552495D-01 - MO Center= 5.1D-03, 2.9D-15, 2.2D-01, r^2= 6.2D+00 + MO Center= 5.3D-03, -6.8D-12, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 9.702785 2 H s 72 -9.637448 3 H s - 12 -3.627997 1 O px 15 -3.030643 1 O px - 57 -2.478917 2 H px 80 -2.443807 3 H px - 31 -1.960836 1 O d 1 71 -1.942528 3 H s - 48 1.899950 2 H s 50 1.501599 2 H s + 49 9.704046 2 H s 72 -9.636097 3 H s + 12 -3.627986 1 O px 15 -3.030636 1 O px + 57 -2.479604 2 H px 80 -2.443090 3 H px + 31 -1.960828 1 O d 1 71 -1.943363 3 H s + 48 1.899085 2 H s 50 1.501673 2 H s - Vector 21 Occ=0.000000D+00 E= 4.950403D-01 - MO Center= 3.4D-03, -2.5D-15, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.950408D-01 + MO Center= 3.5D-03, 1.5D-12, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945172 1 O s 49 -4.447375 2 H s - 72 -4.408748 3 H s 4 1.573012 1 O s - 32 1.195120 1 O d 2 59 -1.131750 2 H pz - 82 -1.110325 3 H pz 17 -0.929974 1 O pz - 30 -0.898793 1 O d 0 14 0.867981 1 O pz + 5 6.945110 1 O s 49 -4.448106 2 H s + 72 -4.407937 3 H s 4 1.572993 1 O s + 32 1.195125 1 O d 2 59 -1.132167 2 H pz + 82 -1.109886 3 H pz 17 -0.929970 1 O pz + 30 -0.898790 1 O d 0 14 0.867973 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450734D-01 - MO Center= 1.9D-03, -2.5D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.450735D-01 + MO Center= 1.9D-03, 1.6D-12, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.133780 1 O s 49 -1.992320 2 H s - 72 -1.982969 3 H s 14 -1.955449 1 O pz - 17 -1.890961 1 O pz 30 1.609759 1 O d 0 - 82 1.019638 3 H pz 59 1.004461 2 H pz - 4 0.987603 1 O s 57 0.616665 2 H px + 5 3.133755 1 O s 49 -1.992491 2 H s + 72 -1.982767 3 H s 14 -1.955457 1 O pz + 17 -1.890960 1 O pz 30 1.609759 1 O d 0 + 82 1.019945 3 H pz 59 1.004162 2 H pz + 4 0.987611 1 O s 57 0.616898 2 H px + + Vector 23 Occ=0.000000D+00 E= 5.663564D-01 + MO Center= 5.3D-03, -6.3D-12, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.540104 1 O py 81 -1.393211 3 H py + 13 1.349981 1 O py 29 -1.348431 1 O d -1 + 58 -1.294854 2 H py 89 -0.391660 3 H d -1 + 66 -0.371512 2 H d -1 78 -0.331725 3 H py + 55 -0.299043 2 H py 88 -0.208699 3 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681965D-01 + MO Center= -1.6D-03, 4.6D-12, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936081 1 O d -2 58 -1.739823 2 H py + 81 1.676731 3 H py 65 0.581373 2 H d -2 + 88 0.569473 3 H d -2 55 -0.493066 2 H py + 78 0.488968 3 H py 66 -0.424063 2 H d -1 + 89 0.406337 3 H d -1 41 -0.216370 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.584231D-01 + MO Center= 9.2D-04, -1.1D-13, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.458110 1 O s 48 2.265179 2 H s + 71 2.189313 3 H s 49 -2.063007 2 H s + 72 -2.032463 3 H s 4 -1.318749 1 O s + 32 -1.244815 1 O d 2 17 -0.672981 1 O pz + 30 0.657302 1 O d 0 57 0.644656 2 H px + + Vector 26 Occ=0.000000D+00 E= 6.874685D-01 + MO Center= -2.8D-03, 3.8D-12, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.964285 1 O py 81 -1.542574 3 H py + 58 -1.519043 2 H py 29 -1.298580 1 O d -1 + 88 -0.966458 3 H d -2 65 0.956173 2 H d -2 + 16 0.833360 1 O py 78 -0.598862 3 H py + 55 -0.571599 2 H py 10 -0.440929 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.024499D-01 + MO Center= 5.0D-03, -1.7D-11, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.816902 1 O s 4 8.766415 1 O s + 14 -6.366805 1 O pz 72 -5.797360 3 H s + 49 -5.700869 2 H s 71 -4.525227 3 H s + 48 -4.331247 2 H s 77 -1.478810 3 H px + 54 1.458546 2 H px 17 -1.300131 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.375550D-01 + MO Center= 2.1D-03, 1.4D-11, -4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257636 1 O py 29 0.757670 1 O d -1 + 89 -0.655658 3 H d -1 66 -0.641565 2 H d -1 + 10 -0.379179 1 O py 65 -0.365187 2 H d -2 + 88 0.354735 3 H d -2 81 -0.307103 3 H py + 58 -0.289570 2 H py 7 -0.151481 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.381095D-01 + MO Center= 9.7D-03, 1.2D-12, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.144439 2 H s 71 -2.128981 3 H s + 49 -2.101537 2 H s 72 2.052815 3 H s + 31 -1.709089 1 O d 1 12 -0.953492 1 O px + 59 -0.743502 2 H pz 82 0.722870 3 H pz + 57 0.464524 2 H px 80 0.429389 3 H px + + Vector 30 Occ=0.000000D+00 E= 7.688593D-01 + MO Center= 1.5D-02, 2.4D-12, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.918746 2 H d -1 89 -0.904333 3 H d -1 + 58 0.648317 2 H py 81 -0.626273 3 H py + 65 -0.467774 2 H d -2 88 -0.457373 3 H d -2 + 28 -0.195809 1 O d -2 23 -0.112031 1 O d -2 + 41 0.038575 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.899266D-01 + MO Center= 3.4D-03, -2.4D-12, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.787404 1 O px 15 3.193278 1 O px + 49 -3.201990 2 H s 72 2.949726 3 H s + 59 -2.837231 2 H pz 82 2.776503 3 H pz + 71 2.235724 3 H s 48 -2.019967 2 H s + 80 -1.552163 3 H px 57 -1.425045 2 H px + + Vector 32 Occ=0.000000D+00 E= 7.939100D-01 + MO Center= -4.7D-03, -2.7D-12, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.238523 1 O s 72 -2.733212 3 H s + 49 -2.521646 2 H s 48 2.272235 2 H s + 71 2.156995 3 H s 32 -1.671355 1 O d 2 + 57 1.126292 2 H px 30 -1.099482 1 O d 0 + 80 -0.952041 3 H px 14 0.902096 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.578941D-01 + MO Center= 3.0D-01, -3.0D-12, -8.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.642115 1 O s 49 -5.269613 2 H s + 5 4.816820 1 O s 72 -3.176411 3 H s + 57 2.377692 2 H px 59 -2.060961 2 H pz + 82 -1.754636 3 H pz 80 -1.310848 3 H px + 14 1.233069 1 O pz 68 -1.190634 2 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.649802D-01 + MO Center= -3.1D-01, -1.1D-12, -5.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 8.452674 3 H s 49 -7.157832 2 H s + 80 4.095453 3 H px 57 3.555990 2 H px + 31 -2.118584 1 O d 1 71 -1.911925 3 H s + 48 1.642576 2 H s 82 1.525017 3 H pz + 92 1.372382 3 H d 2 12 -1.315756 1 O px + + Vector 35 Occ=0.000000D+00 E= 8.855435D-01 + MO Center= -4.1D-03, 4.8D-12, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.804088 3 H d -1 66 0.794275 2 H d -1 + 29 -0.688998 1 O d -1 13 -0.555301 1 O py + 65 -0.500732 2 H d -2 88 0.497120 3 H d -2 + 58 0.466238 2 H py 81 0.461093 3 H py + 10 -0.420254 1 O py 16 -0.397436 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.728066D-01 + MO Center= 2.7D-04, -1.1D-13, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.661506 1 O d 1 71 1.463796 3 H s + 48 -1.443073 2 H s 49 1.407707 2 H s + 72 -1.405653 3 H s 91 -1.040887 3 H d 1 + 68 -1.030105 2 H d 1 67 0.971604 2 H d 0 + 90 -0.967049 3 H d 0 12 -0.480473 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.019431D+00 + MO Center= 1.7D-02, -1.1D-13, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.462207 1 O s 71 -1.323331 3 H s + 92 1.026959 3 H d 2 69 1.013801 2 H d 2 + 48 -1.007725 2 H s 67 -0.834074 2 H d 0 + 5 0.827022 1 O s 90 -0.823456 3 H d 0 + 57 -0.674169 2 H px 72 -0.632539 3 H s + + Vector 38 Occ=0.000000D+00 E= 1.032001D+00 + MO Center= -1.6D-03, -4.2D-13, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 -1.337559 3 H d -2 65 -1.328394 2 H d -2 + 28 1.243641 1 O d -2 89 0.678089 3 H d -1 + 66 -0.673044 2 H d -1 81 -0.425189 3 H py + 58 0.421754 2 H py 78 0.096963 3 H py + 55 -0.092423 2 H py 23 -0.066952 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083841D+00 + MO Center= -1.6D-02, -3.3D-13, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.682992 1 O px 72 10.687318 3 H s + 49 -10.632862 2 H s 48 -8.574004 2 H s + 71 8.574524 3 H s 31 4.914728 1 O d 1 + 80 2.617664 3 H px 57 2.598354 2 H px + 15 2.241362 1 O px 54 1.694575 2 H px + + Vector 40 Occ=0.000000D+00 E= 1.288317D+00 + MO Center= 3.9D-02, 1.9D-12, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.741061 1 O d -2 55 -2.229129 2 H py + 78 2.109821 3 H py 58 -1.343455 2 H py + 81 1.267356 3 H py 66 -1.061043 2 H d -1 + 89 1.012911 3 H d -1 65 0.895887 2 H d -2 + 88 0.821691 3 H d -2 41 -0.318951 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319734D+00 + MO Center= -5.4D-04, -4.5D-14, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.084727 1 O pz 30 -2.706811 1 O d 0 + 4 2.380409 1 O s 79 -2.135719 3 H pz + 56 -2.114856 2 H pz 32 2.033895 1 O d 2 + 5 1.880455 1 O s 49 -1.486785 2 H s + 72 -1.473955 3 H s 82 -1.229465 3 H pz + + Vector 42 Occ=0.000000D+00 E= 1.343557D+00 + MO Center= -3.7D-02, -1.9D-12, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.163580 1 O py 78 -2.289941 3 H py + 55 -2.124061 2 H py 29 -2.088853 1 O d -1 + 81 -1.436997 3 H py 58 -1.339157 2 H py + 88 -1.150948 3 H d -2 65 1.093804 2 H d -2 + 16 0.859141 1 O py 89 -0.833313 3 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.530403D+00 + MO Center= -1.2D-03, -2.6D-13, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.303629 1 O s 5 9.545181 1 O s + 72 -6.997560 3 H s 49 -6.804068 2 H s + 14 -6.216014 1 O pz 71 -5.973014 3 H s + 48 -5.638963 2 H s 77 -2.822047 3 H px + 54 2.806330 2 H px 17 -1.522468 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.576315D+00 + MO Center= 6.0D-03, -1.7D-14, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.488095 1 O px 48 -4.011890 2 H s + 71 3.916473 3 H s 49 -2.959576 2 H s + 72 2.725429 3 H s 56 -2.565820 2 H pz + 79 2.520752 3 H pz 15 2.087060 1 O px + 59 -2.088722 2 H pz 82 2.065413 3 H pz + + Vector 45 Occ=0.000000D+00 E= 1.679113D+00 + MO Center= 6.7D-02, -4.5D-13, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.320255 2 H s 72 -4.113952 3 H s + 12 4.069591 1 O px 48 -2.580654 2 H s + 71 2.498815 3 H s 31 2.028988 1 O d 1 + 57 -1.990551 2 H px 80 -1.909964 3 H px + 54 -1.703452 2 H px 77 -1.683865 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.797452D+00 + MO Center= -4.8D-02, -1.7D-13, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.469540 3 H s 5 -1.310137 1 O s + 49 1.221796 2 H s 14 -1.120670 1 O pz + 71 -0.990066 3 H s 2 -0.912057 1 O s + 4 -0.791354 1 O s 91 -0.751106 3 H d 1 + 68 0.665106 2 H d 1 45 0.650623 1 O f 2 + + Vector 47 Occ=0.000000D+00 E= 1.928064D+00 + MO Center= -6.1D-03, -4.0D-13, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990283 1 O d -1 40 0.726858 1 O f -3 + 29 -0.626128 1 O d -1 16 0.361244 1 O py + 65 -0.282966 2 H d -2 88 0.279723 3 H d -2 + 58 -0.210079 2 H py 13 -0.205166 1 O py + 81 -0.198738 3 H py 66 0.086756 2 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982256D+00 + MO Center= 6.6D-03, 1.7D-13, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.893000 1 O f -2 23 0.874490 1 O d -2 + 28 -0.850431 1 O d -2 88 0.268676 3 H d -2 + 65 0.249050 2 H d -2 89 0.218146 3 H d -1 + 66 -0.210368 2 H d -1 81 -0.152586 3 H py + 58 0.150146 2 H py 55 0.132313 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007428D+00 + MO Center= 1.7D-03, -5.2D-14, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.908046 1 O s 71 -6.426378 3 H s + 48 -6.178884 2 H s 14 -4.453357 1 O pz + 5 1.740061 1 O s 77 -1.301943 3 H px + 54 1.198897 2 H px 79 -1.181460 3 H pz + 32 1.161131 1 O d 2 56 -1.110556 2 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060975D+00 + MO Center= -7.7D-03, -6.9D-13, 2.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.594683 1 O s 5 4.756047 1 O s + 49 -3.932919 2 H s 72 -3.861983 3 H s + 14 -3.292734 1 O pz 71 -3.049927 3 H s + 48 -2.918996 2 H s 54 2.297751 2 H px + 77 -2.275826 3 H px 57 1.292296 2 H px + + Vector 51 Occ=0.000000D+00 E= 2.105690D+00 + MO Center= 1.8D-04, 1.1D-12, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.292085 1 O f -1 29 -1.097953 1 O d -1 + 13 0.831661 1 O py 55 -0.508829 2 H py + 78 -0.509444 3 H py 88 -0.383429 3 H d -2 + 89 0.383701 3 H d -1 65 0.381252 2 H d -2 + 66 0.372792 2 H d -1 40 -0.202064 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.115832D+00 + MO Center= 2.6D-02, 6.7D-14, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -4.227407 3 H s 49 3.930501 2 H s + 31 1.966023 1 O d 1 77 -1.958953 3 H px + 80 -1.682760 3 H px 57 -1.655551 2 H px + 54 -1.573346 2 H px 79 -1.296507 3 H pz + 9 -1.219367 1 O px 4 1.139993 1 O s + + Vector 53 Occ=0.000000D+00 E= 2.158921D+00 + MO Center= -3.3D-02, 7.9D-13, 8.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.009881 1 O s 71 -8.480629 3 H s + 48 -7.896141 2 H s 14 -5.748398 1 O pz + 32 2.086115 1 O d 2 5 1.839114 1 O s + 54 1.750537 2 H px 77 -1.519827 3 H px + 56 -1.258563 2 H pz 79 -1.108613 3 H pz + + Vector 54 Occ=0.000000D+00 E= 2.367750D+00 + MO Center= -2.1D-03, -1.2D-12, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.600271 1 O px 48 -11.637152 2 H s + 71 11.419970 3 H s 49 -8.236386 2 H s + 72 8.259335 3 H s 31 4.059385 1 O d 1 + 56 -2.469104 2 H pz 79 2.446823 3 H pz + 54 2.270107 2 H px 77 2.158527 3 H px + + Vector 55 Occ=0.000000D+00 E= 2.374400D+00 + MO Center= 8.6D-04, -2.0D-12, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.757494 1 O py 78 -2.424975 3 H py + 55 -2.400249 2 H py 40 1.487682 1 O f -3 + 29 -1.323314 1 O d -1 24 -1.067408 1 O d -1 + 58 -0.929607 2 H py 81 -0.931384 3 H py + 65 0.759971 2 H d -2 88 -0.754761 3 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.413288D+00 + MO Center= 5.4D-03, 1.6D-12, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.770772 1 O s 14 2.782265 1 O pz + 56 -2.398277 2 H pz 79 -2.337269 3 H pz + 30 -1.693675 1 O d 0 48 -1.217912 2 H s + 71 -1.168577 3 H s 25 -1.153831 1 O d 0 + 27 1.035314 1 O d 2 49 -0.995060 2 H s + + Vector 57 Occ=0.000000D+00 E= 2.505247D+00 + MO Center= -4.0D-03, -1.2D-13, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.530823 2 H s 71 -4.318856 3 H s + 54 -2.704401 2 H px 77 -2.675648 3 H px + 31 -2.165038 1 O d 1 44 1.895281 1 O f 1 + 49 1.340244 2 H s 72 -1.271087 3 H s + 79 1.172445 3 H pz 90 1.139126 3 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549432D+00 + MO Center= 3.4D-03, 9.5D-14, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -2.690578 3 H py 55 2.646770 2 H py + 28 -1.969026 1 O d -2 41 1.698603 1 O f -2 + 23 -1.344254 1 O d -2 65 -0.921753 2 H d -2 + 88 -0.920980 3 H d -2 81 -0.905774 3 H py + 58 0.894224 2 H py 66 0.721694 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.228627D+00 + MO Center= 5.3D-02, -8.1D-13, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -1.954996 3 H s 48 1.883860 2 H s + 12 -1.574375 1 O px 49 -1.164895 2 H s + 47 -1.010284 2 H s 72 0.984293 3 H s + 70 0.892166 3 H s 79 -0.835471 3 H pz + 56 0.726272 2 H pz 44 -0.706048 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.320211D+00 + MO Center= -4.5D-02, -1.9D-13, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.888651 1 O s 72 -1.200838 3 H s + 49 -1.119149 2 H s 70 -1.055466 3 H s + 47 -0.952853 2 H s 45 -0.853975 1 O f 2 + 32 0.734728 1 O d 2 30 -0.716889 1 O d 0 + 56 -0.588789 2 H pz 43 0.580203 1 O f 0 + + Vector 61 Occ=0.000000D+00 E= 3.541489D+00 + MO Center= -5.3D-03, 5.2D-13, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006761 1 O py 7 0.999545 1 O py + 84 -0.341392 3 H d -1 61 -0.336855 2 H d -1 + 60 0.320583 2 H d -2 83 -0.321650 3 H d -2 + 88 0.289347 3 H d -2 65 -0.275909 2 H d -2 + 16 -0.246766 1 O py 89 0.247238 3 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.641240D+00 + MO Center= 1.5D-02, -2.4D-14, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.631937 2 H d -1 84 -0.621001 3 H d -1 + 60 0.453138 2 H d -2 83 0.443392 3 H d -2 + 65 -0.414866 2 H d -2 88 -0.416519 3 H d -2 + 52 -0.298664 2 H py 75 0.297871 3 H py + 66 -0.272359 2 H d -1 89 0.268658 3 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.791812D+00 + MO Center= 5.3D-02, -1.3D-13, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.262914 1 O s 14 -1.828265 1 O pz + 48 -1.236508 2 H s 77 -1.154986 3 H px + 71 -1.076005 3 H s 54 1.045742 2 H px + 5 1.002985 1 O s 30 0.861906 1 O d 0 + 72 -0.783595 3 H s 49 -0.713852 2 H s + + Vector 64 Occ=0.000000D+00 E= 3.865209D+00 + MO Center= -3.9D-02, -1.2D-13, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.730290 1 O px 71 1.995285 3 H s + 48 -1.808431 2 H s 31 1.438574 1 O d 1 + 54 -1.199197 2 H px 77 -1.086337 3 H px + 49 0.967997 2 H s 57 -0.963272 2 H px + 80 -0.921932 3 H px 72 -0.823531 3 H s + + Vector 65 Occ=0.000000D+00 E= 3.910364D+00 + MO Center= 1.0D-02, -4.7D-14, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.667900 1 O py 55 -1.105595 2 H py + 78 -1.084656 3 H py 29 -0.694120 1 O d -1 + 52 0.637284 2 H py 75 0.612729 3 H py + 83 -0.558329 3 H d -2 60 0.549873 2 H d -2 + 42 0.537394 1 O f -1 61 0.456760 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990296D+00 + MO Center= -2.1D-02, 4.7D-14, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -1.688699 3 H py 55 1.606616 2 H py + 28 -1.222752 1 O d -2 75 0.896918 3 H py + 52 -0.865905 2 H py 89 -0.504695 3 H d -1 + 66 0.490747 2 H d -1 83 -0.480461 3 H d -2 + 60 -0.469888 2 H d -2 23 -0.296730 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001665D+00 + MO Center= 8.6D-03, 1.8D-13, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.124591 1 O py 55 -1.535400 2 H py + 78 -1.504906 3 H py 29 -0.844512 1 O d -1 + 52 0.756337 2 H py 75 0.729150 3 H py + 84 -0.606449 3 H d -1 61 -0.593318 2 H d -1 + 10 0.475326 1 O py 65 0.451856 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009732D+00 + MO Center= -2.0D-02, 4.2D-13, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.867583 1 O s 79 -2.410438 3 H pz + 56 -2.271015 2 H pz 14 1.587729 1 O pz + 30 -1.499595 1 O d 0 71 -1.445119 3 H s + 72 -1.269386 3 H s 5 1.259310 1 O s + 48 -1.176593 2 H s 32 1.123708 1 O d 2 + + Vector 69 Occ=0.000000D+00 E= 4.063594D+00 + MO Center= 3.2D-02, -5.7D-14, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.017284 1 O px 48 -3.360981 2 H s + 71 3.312414 3 H s 49 -2.647597 2 H s + 72 2.520391 3 H s 56 -2.077970 2 H pz + 79 1.945088 3 H pz 9 1.354322 1 O px + 59 -0.977327 2 H pz 15 0.926286 1 O px + + Vector 70 Occ=0.000000D+00 E= 4.202462D+00 + MO Center= 8.3D-03, -1.3D-13, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.480465 1 O s 5 4.562487 1 O s + 71 -4.211517 3 H s 72 -3.839104 3 H s + 48 -3.739236 2 H s 49 -3.634768 2 H s + 14 -3.050927 1 O pz 77 -2.575462 3 H px + 54 2.514098 2 H px 11 -1.972819 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.339328D+00 + MO Center= 3.4D-03, 1.8D-13, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.800914 1 O px 48 -3.253423 2 H s + 71 2.751430 3 H s 31 1.610050 1 O d 1 + 77 -0.977299 3 H px 56 -0.929689 2 H pz + 74 0.770474 3 H px 79 0.731753 3 H pz + 51 0.723312 2 H px 54 -0.678385 2 H px + + Vector 72 Occ=0.000000D+00 E= 4.694552D+00 + MO Center= 3.5D-02, -2.2D-13, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.733697 1 O d -2 55 -1.680946 2 H py + 78 1.605988 3 H py 41 -1.324386 1 O f -2 + 60 0.882364 2 H d -2 28 0.854353 1 O d -2 + 83 0.822978 3 H d -2 61 -0.782819 2 H d -1 + 84 0.752472 3 H d -1 52 -0.395832 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.731069D+00 + MO Center= 8.0D-02, 1.1D-13, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.594277 2 H s 71 -5.048433 3 H s + 54 -3.928471 2 H px 49 3.732486 2 H s + 77 -3.570247 3 H px 72 -3.371010 3 H s + 9 -2.639906 1 O px 12 -2.224943 1 O px + 26 -1.514828 1 O d 1 57 -1.226863 2 H px + + Vector 74 Occ=0.000000D+00 E= 4.787664D+00 + MO Center= -5.5D-03, -1.5D-13, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 3.278772 3 H s 12 3.187987 1 O px + 71 3.180499 3 H s 79 2.977319 3 H pz + 49 -2.903242 2 H s 56 -2.671556 2 H pz + 9 2.292754 1 O px 48 -2.263086 2 H s + 44 1.727855 1 O f 1 62 -0.914809 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.800952D+00 + MO Center= -7.1D-02, 2.5D-13, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.345323 1 O s 71 -3.821330 3 H s + 48 -2.968347 2 H s 77 -2.241816 3 H px + 5 2.035208 1 O s 72 -1.816742 3 H s + 14 -1.649694 1 O pz 49 -1.597092 2 H s + 54 1.586861 2 H px 56 -1.450875 2 H pz + + Vector 76 Occ=0.000000D+00 E= 4.997508D+00 + MO Center= -3.0D-02, -2.0D-13, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.800181 1 O py 13 1.786166 1 O py + 78 -1.656723 3 H py 55 -1.485240 2 H py + 24 -1.168015 1 O d -1 83 -0.904867 3 H d -2 + 40 0.891482 1 O f -3 60 0.835320 2 H d -2 + 7 -0.732347 1 O py 29 -0.690527 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.170610D+00 + MO Center= -2.8D-03, -9.1D-14, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.745444 1 O s 48 -6.338582 2 H s + 71 -6.272087 3 H s 14 -3.547574 1 O pz + 27 1.980324 1 O d 2 5 1.955739 1 O s + 56 -1.854040 2 H pz 79 -1.805194 3 H pz + 11 -1.545200 1 O pz 32 1.455963 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.608448D+00 + MO Center= -6.4D-03, -8.1D-14, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.954551 1 O s 71 -6.013770 3 H s + 48 -5.770948 2 H s 14 -4.647892 1 O pz + 11 -3.003390 1 O pz 77 -2.006083 3 H px + 54 1.993398 2 H px 5 1.974071 1 O s + 25 1.234404 1 O d 0 72 -1.209000 3 H s + + Vector 79 Occ=0.000000D+00 E= 5.950965D+00 + MO Center= 1.4D-03, -6.5D-14, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -8.445339 2 H s 71 8.306440 3 H s + 12 7.928265 1 O px 49 -4.148332 2 H s + 72 4.130634 3 H s 9 3.412935 1 O px + 31 2.620400 1 O d 1 26 2.203911 1 O d 1 + 54 2.060294 2 H px 77 1.952949 3 H px + + Vector 80 Occ=0.000000D+00 E= 6.129213D+00 + MO Center= -1.1D-03, -5.6D-15, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154578 1 O f -1 42 -0.717110 1 O f -1 + 33 -0.434884 1 O f -3 13 -0.363917 1 O py + 29 0.363721 1 O d -1 55 0.260015 2 H py + 78 0.257459 3 H py 40 0.212956 1 O f -3 + 88 0.190885 3 H d -2 65 -0.187616 2 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.299941D+00 + MO Center= 2.1D-05, 2.0D-14, -1.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.295514 1 O s 36 0.932510 1 O f 0 + 14 -0.882182 1 O pz 71 -0.857270 3 H s + 38 0.719827 1 O f 2 48 -0.714792 2 H s + 77 -0.430601 3 H px 5 0.402204 1 O s + 54 0.391722 2 H px 11 0.378580 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529593D+00 + MO Center= 3.8D-03, -1.8D-14, 1.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990311 1 O d -1 33 -0.954375 1 O f -3 + 19 -0.705688 1 O d -1 10 -0.672712 1 O py + 35 -0.439415 1 O f -1 29 -0.426969 1 O d -1 + 60 -0.399909 2 H d -2 83 0.385058 3 H d -2 + 52 0.354073 2 H py 75 0.341586 3 H py + + Vector 83 Occ=0.000000D+00 E= 6.596513D+00 + MO Center= 2.2D-02, 8.8D-14, 6.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.547915 1 O py 19 1.003331 1 O d -1 + 55 -0.827463 2 H py 33 -0.737905 1 O f -3 + 24 -0.732165 1 O d -1 78 -0.729707 3 H py + 40 0.505821 1 O f -3 65 0.315518 2 H d -2 + 66 -0.307538 2 H d -1 58 -0.302961 2 H py + + Vector 84 Occ=0.000000D+00 E= 6.673099D+00 + MO Center= 6.5D-03, -5.0D-14, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.311471 1 O d 0 20 -1.089468 1 O d 0 + 14 -1.056412 1 O pz 4 0.752357 1 O s + 54 0.542155 2 H px 56 0.539910 2 H pz + 79 0.540811 3 H pz 22 -0.469084 1 O d 2 + 11 -0.458672 1 O pz 32 -0.452483 1 O d 2 + + Vector 85 Occ=0.000000D+00 E= 6.687801D+00 + MO Center= -4.9D-03, 6.5D-12, 3.5D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.017388 2 H s 71 -1.915539 3 H s + 9 -1.636765 1 O px 26 -1.068264 1 O d 1 + 39 1.011153 1 O f 3 77 -0.883004 3 H px + 12 -0.802445 1 O px 54 -0.801301 2 H px + 37 -0.707745 1 O f 1 31 -0.697967 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.691675D+00 + MO Center= -1.8D-02, -6.0D-12, 1.7D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.141083 1 O d -2 23 -1.068909 1 O d -2 + 78 -1.010406 3 H py 55 0.919782 2 H py + 41 0.631775 1 O f -2 34 -0.560834 1 O f -2 + 88 -0.431110 3 H d -2 28 -0.419849 1 O d -2 + 65 -0.394242 2 H d -2 81 -0.301648 3 H py + + Vector 87 Occ=0.000000D+00 E= 6.713826D+00 + MO Center= -1.0D-02, -2.4D-13, 1.0D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.206467 1 O f -2 23 1.197279 1 O d -2 + 18 -0.547420 1 O d -2 75 0.462342 3 H py + 83 0.447118 3 H d -2 52 -0.411916 2 H py + 60 0.410199 2 H d -2 84 0.393964 3 H d -1 + 28 -0.368044 1 O d -2 61 -0.362012 2 H d -1 + + Vector 88 Occ=0.000000D+00 E= 6.885289D+00 + MO Center= -1.0D-02, 3.3D-14, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.402857 1 O pz 38 0.896357 1 O f 2 + 2 0.890501 1 O s 4 -0.837312 1 O s + 48 0.795326 2 H s 71 0.775314 3 H s + 36 -0.713126 1 O f 0 79 -0.688492 3 H pz + 1 0.666592 1 O s 56 -0.619543 2 H pz + + Vector 89 Occ=0.000000D+00 E= 7.247730D+00 + MO Center= 2.5D-02, -1.1D-13, 5.1D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.852135 1 O s 48 -1.977977 2 H s + 27 1.864672 1 O d 2 25 -1.390384 1 O d 0 + 47 -1.008009 2 H s 22 -0.963792 1 O d 2 + 56 -0.957103 2 H pz 79 -0.861698 3 H pz + 77 0.748101 3 H px 12 0.641896 1 O px + + Vector 90 Occ=0.000000D+00 E= 7.271461D+00 + MO Center= -2.9D-02, 1.6D-13, 1.7D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 3.316165 3 H s 12 2.902675 1 O px + 48 -2.767329 2 H s 26 2.418584 1 O d 1 + 9 1.843689 1 O px 72 1.300741 3 H s + 49 -1.263007 2 H s 70 1.251705 3 H s + 37 -1.044386 1 O f 1 74 0.904762 3 H px + + Vector 91 Occ=0.000000D+00 E= 8.098115D+00 + MO Center= 4.3D-03, 7.0D-15, -8.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -5.075600 3 H s 48 5.013221 2 H s + 9 -3.930076 1 O px 12 -3.071057 1 O px + 77 -1.998089 3 H px 54 -1.986343 2 H px + 56 1.896857 2 H pz 79 -1.883554 3 H pz + 72 -1.797724 3 H s 49 1.776196 2 H s + + Vector 92 Occ=0.000000D+00 E= 1.444619D+01 + MO Center= -6.2D-03, 2.5D-15, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.476606 1 O s 1 4.650930 1 O s + 4 3.789765 1 O s 71 -2.960389 3 H s + 11 -2.916030 1 O pz 3 -2.690805 1 O s + 48 -2.578392 2 H s 77 -2.107913 3 H px + 54 1.937263 2 H px 79 -1.861130 3 H pz center of mass @@ -5485,9 +12680,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.277417018202 0.000000000000 0.024329657496 - 0.000000000000 6.503089038724 0.000000000000 - 0.024329657496 0.000000000000 4.225672020522 + 2.277419869501 0.000000000000 0.025301899210 + 0.000000000000 6.503097179549 0.000000000000 + 0.025301899210 0.000000000000 4.225677310048 Multipole analysis of the density --------------------------------- @@ -5496,16 +12691,16 @@ TDDFT h2o BP86/aug-cc-pVTZ - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.002230 -0.001538 -0.001538 0.005307 + 1 1 0 0 0.002319 -0.001600 -0.001600 0.005519 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 -0.711195 -0.359306 -0.359306 0.007416 - 2 2 0 0 -3.365449 -3.779154 -3.779154 4.192859 + 2 2 0 0 -3.365446 -3.779155 -3.779155 4.192864 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.007358 0.007791 0.007791 -0.022940 - 2 0 2 0 -5.847490 -2.923745 -2.923745 0.000000 + 2 1 0 1 -0.007652 0.008102 0.008102 -0.023856 + 2 0 2 0 -5.847489 -2.923744 -2.923744 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -4.850120 -3.442865 -3.442865 2.035611 + 2 0 0 2 -4.850118 -3.442866 -3.442866 2.035614 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -5543,7 +12738,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -5564,78 +12759,95 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000462752 + Grid integrated density: 10.000000461378 Requested integration accuracy: 0.10E-13 - SCF residual: 9.604229605494836E-007 + SCF residual: 9.852679731279266E-007 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 70.4 + Start time 202.3 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 -File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.76D+01 70.8 - 2 6 4.83D+01 71.4 - 3 9 7.74D+00 71.9 - 4 12 1.24D+00 72.5 - 5 15 1.08D-01 73.0 - 6 18 4.29D-03 73.6 - 7 21 7.02D-04 74.1 - 8 24 4.92D-05 74.6 + 1 3 2.11D+00 207.2 + 2 6 1.85D+00 212.3 + 3 9 1.59D-01 217.8 + 4 12 1.66D-02 222.4 + 5 15 4.70D-04 227.4 + 6 18 6.20D-05 232.0 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0441 0.0000 -0.0433 - 2 -0.0000 10.7150 0.0000 - 3 -0.0433 -0.0000 10.7332 + 1 11.0441 0.0000 -0.0450 + 2 0.0000 10.7150 0.0000 + 3 -0.0450 0.0000 10.7332 + + Imaginary part: + + 1 2 3 + 1 0.0425 0.0000 -0.0005 + 2 0.0000 0.0971 -0.0000 + 3 -0.0005 -0.0000 0.0580 + + ------------------------------------------ + average: 10.83077 + I 0.06585 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0440662 0.0000000 -0.0432749 - Y -0.0000000 10.7150402 0.0000000 - Z -0.0432748 -0.0000000 10.7331857 + X 11.0440812 0.0000000 -0.0450049 + Y 0.0000000 10.7150383 0.0000000 + Z -0.0450050 0.0000000 10.7331777 ----------------------------------------------- - Eigenvalues = 11.0499777 10.7150402 10.7272742 - Isotropic = 10.8307640 - Anisotropic = 0.2686202 + Eigenvalues = 11.0504649 10.7150383 10.7267941 + Isotropic = 10.8307658 + Anisotropic = 0.3297059 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0425087 0.0000000 -0.0004792 + Y 0.0000000 0.0970657 -0.0000000 + Z -0.0004792 -0.0000000 0.0579710 + ----------------------------------------------- + Eigenvalues = 0.0424939 0.0970657 0.0579858 + Isotropic = 0.0658485 + Anisotropic = 0.0487100 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0425 0.0000 -0.0005 - 2 -0.0000 0.0971 0.0000 - 3 -0.0005 -0.0000 0.0580 - - average: 10.8307640145284 + I 6.584860329542865E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 1 -0.0000 0.4284 0.0000 - 2 0.7417 0.0000 0.0397 - 3 0.0000 -0.0335 0.0000 + 2 0.7417 0.0000 0.0413 + 3 -0.0000 -0.0349 0.0000 Imaginary part: 1 2 3 - 1 0.0000 -0.0371 0.0000 - 2 -0.0798 -0.0000 -0.0041 - 3 -0.0000 0.0031 -0.0000 - average: -8.365336545659697E-009 + I 1.407038253260373E-008 - + 1 -0.0000 0.0371 0.0000 + 2 0.0798 0.0000 0.0043 + 3 -0.0000 -0.0032 0.0000 + + ------------------------------------------ + average: -0.00000 + I -0.00000 + Exiting AOResponse driver routine ramanpolfile= ./h2o_raman_4.ramanpol_0003-2 @@ -5684,9 +12896,9 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) This is a Direct SCF calculation. AO basis - number of functions: 92 number of shells: 32 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -5712,7 +12924,7 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) 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. @@ -5724,57 +12936,57 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-11 + Density screening/tol_rho: 1.00D-11 AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 + Schwarz screening/accCoul: 1.00D-12 Loading old vectors from job with title : TDDFT h2o BP86/aug-cc-pVTZ - Time after variat. SCF: 40.0 - Time prior to 1st pass: 40.0 + Time after variat. SCF: 232.3 + Time prior to 1st pass: 232.3 - Grid_pts file = ./h2o_raman_4.gridpts.00 + Grid_pts file = ./h2o_raman_4.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 411502139 + Max. records in memory = 15 Max. recs in file = 337750284 - Grid integrated density: 10.000000462754 + Grid integrated density: 10.000000461373 Requested integration accuracy: 0.10E-13 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.07 13066948 - Stack Space remaining (MW): 13.11 13106452 + Heap Space remaining (MW): 125.14 125136072 + Stack Space remaining (MW): 208.70 208703796 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4660344223 -8.55D+01 1.99D-04 4.02D-04 40.4 - Grid integrated density: 10.000000462749 + d= 0,ls=0.0,diis 1 -76.4660295474 -8.55D+01 2.07D-04 4.35D-04 233.0 + Grid integrated density: 10.000000461368 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -76.4660636525 -2.92D-05 3.36D-05 3.11D-05 40.5 - Grid integrated density: 10.000000462734 + d= 0,ls=0.0,diis 2 -76.4660612342 -3.17D-05 3.49D-05 3.37D-05 233.5 + Grid integrated density: 10.000000461352 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 3 -76.4660659732 -2.32D-06 1.15D-05 5.71D-06 40.6 - Grid integrated density: 10.000000462773 + d= 0,ls=0.0,diis 3 -76.4660637103 -2.48D-06 1.20D-05 6.19D-06 233.9 + Grid integrated density: 10.000000461393 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 4 -76.4660665818 -6.09D-07 2.32D-06 2.02D-07 40.6 - Grid integrated density: 10.000000462736 + d= 0,ls=0.0,diis 4 -76.4660643983 -6.88D-07 2.46D-06 2.34D-07 234.5 + Grid integrated density: 10.000000461354 Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 5 -76.4660665895 -7.76D-09 1.05D-06 1.20D-07 40.7 + d= 0,ls=0.0,diis 5 -76.4660644079 -9.64D-09 1.09D-06 1.30D-07 235.0 - Total DFT energy = -76.466066589530 - One electron energy = -122.762035877098 - Coulomb energy = 46.545003907787 - Exchange-Corr. energy = -9.312027132377 - Nuclear repulsion energy = 9.062992512157 + Total DFT energy = -76.466064407942 + One electron energy = -122.762023329150 + Coulomb energy = 46.544979747991 + Exchange-Corr. energy = -9.312024508987 + Nuclear repulsion energy = 9.063003682204 - Numeric. integr. density = 10.000000462736 + Numeric. integr. density = 10.000000461354 - Total iterative time = 0.7s + Total iterative time = 2.7s @@ -5782,204 +12994,918 @@ TDDFT h2o BP86/aug-cc-pVTZ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.878176D+01 - MO Center= 3.6D-04, -4.2D-19, 1.2D-01, r^2= 1.5D-02 + MO Center= 3.7D-04, 1.2D-15, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.974034 1 O s + 1 0.974034 1 O s 3 0.050587 1 O s - Vector 2 Occ=2.000000D+00 E=-9.312680D-01 - MO Center= 3.1D-03, -3.5D-16, -8.4D-02, r^2= 5.0D-01 + Vector 2 Occ=2.000000D+00 E=-9.312690D-01 + MO Center= 3.3D-03, 7.9D-13, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482516 1 O s 4 0.280645 1 O s + 2 0.482515 1 O s 4 0.280642 1 O s + 3 0.143206 1 O s 47 0.095737 2 H s + 70 0.093446 3 H s 11 -0.081979 1 O pz + 48 0.080670 2 H s 71 0.077559 3 H s + 8 -0.069691 1 O pz 5 0.033888 1 O s - Vector 3 Occ=2.000000D+00 E=-4.837548D-01 - MO Center= -4.2D-03, 6.5D-17, -9.6D-02, r^2= 7.8D-01 + Vector 3 Occ=2.000000D+00 E=-4.837547D-01 + MO Center= -4.3D-03, 1.9D-12, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.325125 1 O px 6 0.301016 1 O px - 48 0.227635 2 H s 71 -0.224884 3 H s + 48 0.227691 2 H s 71 -0.224829 3 H s + 47 0.147677 2 H s 70 -0.147076 3 H s + 12 0.143813 1 O px 49 0.052463 2 H s + 72 -0.052532 3 H s 56 0.025211 2 H pz Vector 4 Occ=2.000000D+00 E=-3.468835D-01 - MO Center= -6.4D-04, 7.6D-16, 1.8D-01, r^2= 7.5D-01 + MO Center= -6.7D-04, -1.2D-11, 1.8D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.359427 1 O pz 4 0.345274 1 O s - 8 0.320067 1 O pz 14 0.206029 1 O pz - 2 0.200243 1 O s 48 -0.175809 2 H s - 71 -0.175069 3 H s + 8 0.320067 1 O pz 14 0.206028 1 O pz + 2 0.200243 1 O s 48 -0.175824 2 H s + 71 -0.175054 3 H s 5 0.102013 1 O s + 47 -0.086522 2 H s 70 -0.086880 3 H s - Vector 5 Occ=2.000000D+00 E=-2.695737D-01 - MO Center= 5.1D-04, 2.9D-16, 7.3D-02, r^2= 7.2D-01 + Vector 5 Occ=2.000000D+00 E=-2.695738D-01 + MO Center= 5.3D-04, 2.1D-12, 7.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.428223 1 O py 7 0.365058 1 O py - 13 0.324364 1 O py + 13 0.324364 1 O py 16 0.054601 1 O py + 55 0.031533 2 H py 78 0.031013 3 H py - Vector 6 Occ=0.000000D+00 E=-3.237766D-02 - MO Center= -2.2D-02, 5.9D-15, -7.7D-01, r^2= 7.3D+00 + Vector 6 Occ=0.000000D+00 E=-3.237827D-02 + MO Center= -2.3D-02, 7.0D-10, -7.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.480976 1 O s 73 -0.470771 3 H s - 50 -0.454896 2 H s 4 0.366078 1 O s - 72 -0.356080 3 H s 49 -0.351432 2 H s - 14 -0.191682 1 O pz 2 0.150954 1 O s + 5 0.480962 1 O s 73 -0.471083 3 H s + 50 -0.454570 2 H s 4 0.366073 1 O s + 72 -0.356171 3 H s 49 -0.351334 2 H s + 14 -0.191680 1 O pz 2 0.150954 1 O s + 71 -0.146412 3 H s 48 -0.142758 2 H s - Vector 7 Occ=0.000000D+00 E= 1.510313D-02 - MO Center= 3.1D-02, -3.2D-15, -7.7D-01, r^2= 1.5D+01 + Vector 7 Occ=0.000000D+00 E= 1.510315D-02 + MO Center= 3.2D-02, 3.4D-10, -7.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.641182 2 H s 73 -2.624135 3 H s - 49 0.813257 2 H s 72 -0.795946 3 H s - 15 -0.645511 1 O px 12 -0.341883 1 O px - 48 0.160632 2 H s 71 -0.157200 3 H s + 50 2.641507 2 H s 73 -2.623782 3 H s + 49 0.813594 2 H s 72 -0.795603 3 H s + 15 -0.645504 1 O px 12 -0.341880 1 O px + 48 0.160700 2 H s 71 -0.157133 3 H s + 9 -0.127957 1 O px 59 0.104944 2 H pz - Vector 8 Occ=0.000000D+00 E= 6.595909D-02 - MO Center= -6.7D-02, 7.3D-15, -6.7D-02, r^2= 1.4D+01 + Vector 8 Occ=0.000000D+00 E= 6.595803D-02 + MO Center= -7.0D-02, 3.7D-09, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.389191 1 O s 72 -2.131052 3 H s - 49 -2.116815 2 H s 4 1.367171 1 O s - 17 -1.132190 1 O pz 73 -1.072402 3 H s - 50 -0.971849 2 H s 80 -0.696267 3 H px - 57 0.675365 2 H px 82 -0.554212 3 H pz + 5 5.389038 1 O s 72 -2.131262 3 H s + 49 -2.116447 2 H s 4 1.367139 1 O s + 17 -1.132138 1 O pz 73 -1.074403 3 H s + 50 -0.969829 2 H s 80 -0.696674 3 H px + 57 0.674932 2 H px 82 -0.554674 3 H pz - Vector 9 Occ=0.000000D+00 E= 9.419621D-02 - MO Center= -4.3D-03, -4.7D-14, 3.5D-01, r^2= 7.1D+00 + Vector 9 Occ=0.000000D+00 E= 9.419614D-02 + MO Center= -4.5D-03, -6.1D-09, 3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.494148 1 O py 58 -0.314658 2 H py - 81 -0.304295 3 H py + 16 1.494149 1 O py 58 -0.314866 2 H py + 81 -0.304089 3 H py 10 -0.144129 1 O py + 29 -0.135482 1 O d -1 7 -0.133814 1 O py + 13 -0.060884 1 O py 65 0.045599 2 H d -2 + 88 -0.044507 3 H d -2 66 -0.031008 2 H d -1 - Vector 10 Occ=0.000000D+00 E= 9.878007D-02 - MO Center= -2.3D-01, 1.2D-14, 1.2D-01, r^2= 8.3D+00 + Vector 10 Occ=0.000000D+00 E= 9.877274D-02 + MO Center= -2.4D-01, -1.1D-09, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.432977 1 O pz 49 0.993946 2 H s - 73 -0.950394 3 H s 82 -0.482586 3 H pz - 80 -0.460788 3 H px 15 -0.318666 1 O px - 4 0.253807 1 O s 50 0.252271 2 H s - 5 0.237020 1 O s 14 -0.221733 1 O pz + 17 1.431083 1 O pz 49 1.008689 2 H s + 73 -0.970047 3 H s 82 -0.488037 3 H pz + 80 -0.466458 3 H px 15 -0.329552 1 O px + 50 0.273775 2 H s 4 0.252634 1 O s + 5 0.233834 1 O s 14 -0.221195 1 O pz - Vector 11 Occ=0.000000D+00 E= 1.009197D-01 - MO Center= 2.9D-01, -2.3D-15, -7.8D-01, r^2= 1.1D+01 + Vector 11 Occ=0.000000D+00 E= 1.009275D-01 + MO Center= 3.0D-01, -4.8D-10, -7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 2.938402 2 H s 73 -2.745041 3 H s - 72 -2.133081 3 H s 49 2.036933 2 H s - 15 -1.532918 1 O px 57 -0.980055 2 H px - 59 0.974248 2 H pz 80 -0.830862 3 H px - 82 -0.811748 3 H pz 12 -0.537858 1 O px + 50 2.937341 2 H s 73 -2.737191 3 H s + 72 -2.131494 3 H s 49 2.032603 2 H s + 15 -1.530620 1 O px 57 -0.981321 2 H px + 59 0.975800 2 H pz 80 -0.826898 3 H px + 82 -0.807604 3 H pz 12 -0.537115 1 O px - Vector 12 Occ=0.000000D+00 E= 1.477619D-01 - MO Center= -1.0D-02, -1.4D-14, 6.4D-01, r^2= 8.7D+00 + Vector 12 Occ=0.000000D+00 E= 1.477620D-01 + MO Center= -1.1D-02, -8.0D-10, 6.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 3.206117 1 O px 72 2.863070 3 H s - 49 -2.802993 2 H s 73 2.155934 3 H s - 50 -2.142512 2 H s 12 1.389662 1 O px - 48 -0.940663 2 H s 71 0.939939 3 H s - 31 0.579401 1 O d 1 + 15 3.206109 1 O px 72 2.864242 3 H s + 49 -2.801762 2 H s 73 2.156195 3 H s + 50 -2.142237 2 H s 12 1.389650 1 O px + 48 -0.940665 2 H s 71 0.939913 3 H s + 31 0.579398 1 O d 1 77 0.145468 3 H px - Vector 13 Occ=0.000000D+00 E= 1.680168D-01 - MO Center= -1.9D-03, -3.9D-16, -1.8D-01, r^2= 6.2D+00 + Vector 13 Occ=0.000000D+00 E= 1.680169D-01 + MO Center= -2.0D-03, 4.6D-10, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.437526 1 O s 49 -1.646799 2 H s - 72 -1.646813 3 H s 82 -0.995793 3 H pz - 59 -0.979316 2 H pz 57 -0.619083 2 H px - 80 0.605113 3 H px 17 0.458333 1 O pz - 4 0.442421 1 O s 30 -0.424056 1 O d 0 + 5 3.437442 1 O s 49 -1.646759 2 H s + 72 -1.646774 3 H s 82 -0.996117 3 H pz + 59 -0.978981 2 H pz 57 -0.619371 2 H px + 80 0.604843 3 H px 17 0.458347 1 O pz + 4 0.442403 1 O s 30 -0.424057 1 O d 0 - Vector 14 Occ=0.000000D+00 E= 1.910773D-01 - MO Center= -1.2D-02, 2.0D-14, -5.0D-01, r^2= 5.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.910772D-01 + MO Center= -1.2D-02, 6.8D-10, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 81 -1.595649 3 H py 58 1.568711 2 H py - 28 -0.471762 1 O d -2 55 0.230523 2 H py - 78 -0.230478 3 H py 88 -0.187092 3 H d -2 - 65 -0.183218 2 H d -2 89 -0.167612 3 H d -1 - 66 0.166467 2 H d -1 + 81 -1.596172 3 H py 58 1.568159 2 H py + 28 -0.471756 1 O d -2 55 0.230519 2 H py + 78 -0.230473 3 H py 88 -0.187167 3 H d -2 + 65 -0.183137 2 H d -2 89 -0.167633 3 H d -1 + 66 0.166442 2 H d -1 41 0.072111 1 O f -2 - Vector 15 Occ=0.000000D+00 E= 2.138609D-01 - MO Center= 1.1D-02, -1.9D-13, -2.7D-01, r^2= 6.4D+00 + Vector 15 Occ=0.000000D+00 E= 2.138611D-01 + MO Center= 1.1D-02, 3.0D-08, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.984149 1 O py 58 -1.747655 2 H py - 81 -1.696846 3 H py 13 1.489020 1 O py - 29 -0.395459 1 O d -1 55 -0.278854 2 H py - 78 -0.265063 3 H py 65 0.250697 2 H d -2 - 88 -0.243308 3 H d -2 + 16 1.984144 1 O py 58 -1.748667 2 H py + 81 -1.695828 3 H py 13 1.489027 1 O py + 29 -0.395457 1 O d -1 55 -0.279133 2 H py + 78 -0.264790 3 H py 65 0.250844 2 H d -2 + 88 -0.243159 3 H d -2 66 -0.135671 2 H d -1 - Vector 16 Occ=0.000000D+00 E= 2.157209D-01 - MO Center= 2.3D-03, 2.1D-13, 2.3D-01, r^2= 6.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.157210D-01 + MO Center= 2.4D-03, -2.7D-08, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.579608 1 O s 49 -3.865743 2 H s - 72 -3.841239 3 H s 17 -2.513403 1 O pz - 14 -2.002485 1 O pz 4 1.474266 1 O s - 48 -1.103901 2 H s 71 -1.053107 3 H s - 59 0.644686 2 H pz 82 0.623866 3 H pz + 5 7.579602 1 O s 49 -3.866230 2 H s + 72 -3.840748 3 H s 17 -2.513399 1 O pz + 14 -2.002494 1 O pz 4 1.474283 1 O s + 48 -1.104929 2 H s 71 -1.052105 3 H s + 59 0.645103 2 H pz 82 0.623452 3 H pz - Vector 17 Occ=0.000000D+00 E= 3.079964D-01 - MO Center= -1.2D-02, 6.4D-16, -3.1D-01, r^2= 8.0D+00 + Vector 17 Occ=0.000000D+00 E= 3.079961D-01 + MO Center= -1.3D-02, 4.1D-11, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 80 4.096714 3 H px 57 3.971867 2 H px - 15 -3.415087 1 O px 72 3.345691 3 H s - 49 -2.998921 2 H s 59 1.833905 2 H pz - 82 -1.682095 3 H pz 12 -1.194091 1 O px - 50 0.858039 2 H s 73 -0.804032 3 H s + 80 4.099632 3 H px 57 3.969620 2 H px + 15 -3.414562 1 O px 72 3.353973 3 H s + 49 -2.992962 2 H s 59 1.836532 2 H pz + 82 -1.678508 3 H pz 12 -1.193694 1 O px + 50 0.858731 2 H s 73 -0.802504 3 H s - Vector 18 Occ=0.000000D+00 E= 3.126911D-01 - MO Center= -2.6D-01, -2.4D-15, -8.2D-01, r^2= 7.9D+00 + Vector 18 Occ=0.000000D+00 E= 3.126837D-01 + MO Center= -2.7D-01, -6.7D-11, -8.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 8.669286 1 O s 72 -5.394434 3 H s - 49 -4.314689 2 H s 4 4.115086 1 O s - 80 -2.197963 3 H px 82 -2.031750 3 H pz - 57 1.955412 2 H px 59 -1.531952 2 H pz - 73 -0.957013 3 H s 50 -0.539574 2 H s + 5 8.665243 1 O s 72 -5.412799 3 H s + 49 -4.291646 2 H s 4 4.113212 1 O s + 80 -2.201547 3 H px 82 -2.040867 3 H pz + 57 1.950253 2 H px 59 -1.521335 2 H pz + 73 -0.964897 3 H s 50 -0.531078 2 H s - Vector 19 Occ=0.000000D+00 E= 3.249133D-01 - MO Center= 2.7D-01, 1.0D-15, -9.0D-01, r^2= 7.3D+00 + Vector 19 Occ=0.000000D+00 E= 3.249218D-01 + MO Center= 2.8D-01, -6.8D-11, -9.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 8.302061 2 H s 72 -7.282246 3 H s - 57 -3.188669 2 H px 80 -2.804428 3 H px - 59 2.314667 2 H pz 50 2.077159 2 H s - 82 -1.981335 3 H pz 15 -1.947253 1 O px - 73 -1.935435 3 H s 12 -1.649465 1 O px + 49 8.320066 2 H s 72 -7.260448 3 H s + 57 -3.195519 2 H px 80 -2.796312 3 H px + 59 2.320375 2 H pz 50 2.079228 2 H s + 82 -1.974062 3 H pz 15 -1.946448 1 O px + 73 -1.931982 3 H s 12 -1.648797 1 O px - Vector 20 Occ=0.000000D+00 E= 4.552494D-01 - MO Center= -5.1D-03, 5.6D-15, 2.2D-01, r^2= 6.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.552495D-01 + MO Center= -5.3D-03, -4.8D-10, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -9.702796 3 H s 49 9.637440 2 H s - 12 -3.627997 1 O px 15 -3.030643 1 O px - 80 -2.478919 3 H px 57 -2.443806 2 H px - 31 -1.960835 1 O d 1 48 1.942527 2 H s - 71 -1.899950 3 H s 50 1.497548 2 H s + 72 -9.704058 3 H s 49 9.636088 2 H s + 12 -3.627986 1 O px 15 -3.030636 1 O px + 80 -2.479606 3 H px 57 -2.443090 2 H px + 31 -1.960828 1 O d 1 48 1.943363 2 H s + 71 -1.899085 3 H s 50 1.497460 2 H s - Vector 21 Occ=0.000000D+00 E= 4.950403D-01 - MO Center= -3.4D-03, -6.5D-15, -6.4D-01, r^2= 4.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.950408D-01 + MO Center= -3.5D-03, 1.6D-11, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.945172 1 O s 72 -4.447369 3 H s - 49 -4.408754 2 H s 4 1.573012 1 O s - 32 1.195120 1 O d 2 82 -1.131751 3 H pz - 59 -1.110324 2 H pz 17 -0.929974 1 O pz - 30 -0.898793 1 O d 0 14 0.867981 1 O pz + 5 6.945110 1 O s 72 -4.448100 3 H s + 49 -4.407943 2 H s 4 1.572993 1 O s + 32 1.195125 1 O d 2 82 -1.132168 3 H pz + 59 -1.109886 2 H pz 17 -0.929970 1 O pz + 30 -0.898790 1 O d 0 14 0.867973 1 O pz - Vector 22 Occ=0.000000D+00 E= 5.450733D-01 - MO Center= -1.9D-03, -3.9D-15, 2.9D-01, r^2= 4.2D+00 + Vector 22 Occ=0.000000D+00 E= 5.450735D-01 + MO Center= -1.9D-03, 3.0D-10, 2.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.133782 1 O s 49 -1.982975 2 H s - 72 -1.992316 3 H s 14 -1.955449 1 O pz - 17 -1.890962 1 O pz 30 1.609759 1 O d 0 - 59 1.019637 2 H pz 82 1.004461 3 H pz - 4 0.987604 1 O s 80 -0.616664 3 H px + 5 3.133756 1 O s 49 -1.982774 2 H s + 72 -1.992486 3 H s 14 -1.955457 1 O pz + 17 -1.890960 1 O pz 30 1.609759 1 O d 0 + 59 1.019944 2 H pz 82 1.004162 3 H pz + 4 0.987612 1 O s 80 -0.616897 3 H px + + Vector 23 Occ=0.000000D+00 E= 5.663563D-01 + MO Center= -5.3D-03, -5.1D-09, 3.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.540104 1 O py 58 -1.393249 2 H py + 13 1.349980 1 O py 29 -1.348430 1 O d -1 + 81 -1.294814 3 H py 66 -0.391669 2 H d -1 + 89 -0.371503 3 H d -1 55 -0.331736 2 H py + 78 -0.299031 3 H py 65 0.208711 2 H d -2 + + Vector 24 Occ=0.000000D+00 E= 5.681965D-01 + MO Center= 1.6D-03, 8.1D-10, -2.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.936080 1 O d -2 81 1.739855 3 H py + 58 -1.676698 2 H py 88 0.581378 3 H d -2 + 65 0.569467 2 H d -2 78 0.493073 3 H py + 55 -0.488960 2 H py 89 0.424071 3 H d -1 + 66 -0.406328 2 H d -1 41 -0.216370 1 O f -2 + + Vector 25 Occ=0.000000D+00 E= 6.584231D-01 + MO Center= -9.2D-04, -2.8D-10, -9.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.458111 1 O s 71 2.265182 3 H s + 48 2.189309 2 H s 72 -2.063005 3 H s + 49 -2.032465 2 H s 4 -1.318749 1 O s + 32 -1.244815 1 O d 2 17 -0.672982 1 O pz + 30 0.657302 1 O d 0 80 -0.644657 3 H px + + Vector 26 Occ=0.000000D+00 E= 6.874684D-01 + MO Center= 2.8D-03, 3.3D-09, -5.7D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.964286 1 O py 58 -1.542577 2 H py + 81 -1.519040 3 H py 29 -1.298579 1 O d -1 + 65 0.966459 2 H d -2 88 -0.956172 3 H d -2 + 16 0.833360 1 O py 55 -0.598863 2 H py + 78 -0.571598 3 H py 10 -0.440929 1 O py + + Vector 27 Occ=0.000000D+00 E= 7.024499D-01 + MO Center= -5.0D-03, -1.5D-10, 6.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.816902 1 O s 4 8.766415 1 O s + 14 -6.366805 1 O pz 49 -5.797368 2 H s + 72 -5.700862 3 H s 48 -4.525228 2 H s + 71 -4.331246 3 H s 54 1.478811 2 H px + 77 -1.458545 3 H px 17 -1.300131 1 O pz + + Vector 28 Occ=0.000000D+00 E= 7.375550D-01 + MO Center= -2.1D-03, 1.7D-09, -4.8D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257635 1 O py 29 0.757670 1 O d -1 + 66 -0.655657 2 H d -1 89 -0.641565 3 H d -1 + 10 -0.379179 1 O py 88 0.365188 3 H d -2 + 65 -0.354735 2 H d -2 58 -0.307103 2 H py + 81 -0.289570 3 H py 7 -0.151481 1 O py + + Vector 29 Occ=0.000000D+00 E= 7.381095D-01 + MO Center= -9.7D-03, -2.1D-10, -7.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -2.144438 3 H s 48 2.128982 2 H s + 72 2.101542 3 H s 49 -2.052811 2 H s + 31 -1.709088 1 O d 1 12 -0.953491 1 O px + 82 0.743504 3 H pz 59 -0.722868 2 H pz + 80 0.464525 3 H px 57 0.429387 2 H px + + Vector 30 Occ=0.000000D+00 E= 7.688592D-01 + MO Center= -1.5D-02, -4.9D-10, -6.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 -0.918746 3 H d -1 66 0.904334 2 H d -1 + 81 -0.648316 3 H py 58 0.626274 2 H py + 88 -0.467774 3 H d -2 65 -0.457373 2 H d -2 + 28 -0.195809 1 O d -2 23 -0.112032 1 O d -2 + 41 0.038575 1 O f -2 + + Vector 31 Occ=0.000000D+00 E= 7.899266D-01 + MO Center= -3.4D-03, 3.5D-10, -6.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.787401 1 O px 15 3.193277 1 O px + 72 3.202010 3 H s 49 -2.949701 2 H s + 82 2.837234 3 H pz 59 -2.776499 2 H pz + 48 -2.235741 2 H s 71 2.019948 3 H s + 57 -1.552172 2 H px 80 -1.425036 3 H px + + Vector 32 Occ=0.000000D+00 E= 7.939100D-01 + MO Center= 4.7D-03, -8.3D-11, -2.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.238523 1 O s 49 -2.733248 2 H s + 72 -2.521610 3 H s 71 2.272250 3 H s + 48 2.156980 2 H s 32 -1.671355 1 O d 2 + 80 -1.126302 3 H px 30 -1.099482 1 O d 0 + 57 0.952031 2 H px 14 0.902097 1 O pz + + Vector 33 Occ=0.000000D+00 E= 8.578940D-01 + MO Center= -3.0D-01, 1.5D-12, -8.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.642125 1 O s 72 -5.269518 3 H s + 5 4.816830 1 O s 49 -3.176523 2 H s + 80 -2.377641 3 H px 82 -2.060949 3 H pz + 59 -1.754655 2 H pz 57 1.310907 2 H px + 14 1.233072 1 O pz 91 1.190625 3 H d 1 + + Vector 34 Occ=0.000000D+00 E= 8.649800D-01 + MO Center= 3.1D-01, 3.2D-11, -5.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 8.452626 2 H s 72 -7.157908 3 H s + 57 -4.095433 2 H px 80 -3.556025 3 H px + 31 2.118589 1 O d 1 48 -1.911917 2 H s + 71 1.642592 3 H s 59 1.524992 2 H pz + 69 1.372374 2 H d 2 12 1.315760 1 O px + + Vector 35 Occ=0.000000D+00 E= 8.855435D-01 + MO Center= 4.1D-03, 3.8D-10, -5.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.804089 2 H d -1 89 0.794275 3 H d -1 + 29 -0.688998 1 O d -1 13 -0.555301 1 O py + 88 0.500732 3 H d -2 65 -0.497120 2 H d -2 + 81 0.466238 3 H py 58 0.461093 2 H py + 10 -0.420254 1 O py 16 -0.397436 1 O py + + Vector 36 Occ=0.000000D+00 E= 9.728066D-01 + MO Center= -2.7D-04, 1.9D-11, -3.6D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.661506 1 O d 1 48 -1.463794 2 H s + 71 1.443073 3 H s 49 1.405661 2 H s + 72 -1.407709 3 H s 68 -1.040886 2 H d 1 + 91 -1.030106 3 H d 1 67 0.967051 2 H d 0 + 90 -0.971603 3 H d 0 12 -0.480476 1 O px + + Vector 37 Occ=0.000000D+00 E= 1.019431D+00 + MO Center= -1.7D-02, 7.9D-11, -5.4D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.462208 1 O s 48 -1.323333 2 H s + 69 1.026959 2 H d 2 92 1.013800 3 H d 2 + 71 -1.007723 3 H s 90 -0.834076 3 H d 0 + 5 0.827023 1 O s 67 -0.823454 2 H d 0 + 80 0.674167 3 H px 49 -0.632533 2 H s + + Vector 38 Occ=0.000000D+00 E= 1.032001D+00 + MO Center= 1.6D-03, -4.2D-10, -4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -1.337560 2 H d -2 88 -1.328393 3 H d -2 + 28 1.243641 1 O d -2 66 -0.678089 2 H d -1 + 89 0.673044 3 H d -1 58 0.425189 2 H py + 81 -0.421754 3 H py 55 -0.096963 2 H py + 78 0.092422 3 H py 23 -0.066952 1 O d -2 + + Vector 39 Occ=0.000000D+00 E= 1.083841D+00 + MO Center= 1.6D-02, -1.7D-10, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.682992 1 O px 49 -10.687318 2 H s + 72 10.632864 3 H s 48 -8.574523 2 H s + 71 8.574005 3 H s 31 4.914728 1 O d 1 + 57 2.617665 2 H px 80 2.598355 3 H px + 15 2.241362 1 O px 77 1.694576 3 H px + + Vector 40 Occ=0.000000D+00 E= 1.288317D+00 + MO Center= -3.9D-02, 2.6D-10, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.741061 1 O d -2 78 2.229135 3 H py + 55 -2.109815 2 H py 81 1.343458 3 H py + 58 -1.267352 2 H py 89 1.061045 3 H d -1 + 66 -1.012908 2 H d -1 88 0.895890 3 H d -2 + 65 0.821687 2 H d -2 41 -0.318951 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 1.319734D+00 + MO Center= 5.4D-04, 3.9D-11, -2.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.084727 1 O pz 30 -2.706811 1 O d 0 + 4 2.380409 1 O s 56 -2.135718 2 H pz + 79 -2.114858 3 H pz 32 2.033895 1 O d 2 + 5 1.880456 1 O s 72 -1.486786 3 H s + 49 -1.473954 2 H s 59 -1.229464 2 H pz + + Vector 42 Occ=0.000000D+00 E= 1.343557D+00 + MO Center= 3.7D-02, -1.5D-10, -3.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.163580 1 O py 55 -2.289947 2 H py + 78 -2.124055 3 H py 29 -2.088853 1 O d -1 + 58 -1.437000 2 H py 81 -1.339154 3 H py + 65 1.150950 2 H d -2 88 -1.093802 3 H d -2 + 16 0.859141 1 O py 66 -0.833315 2 H d -1 + + Vector 43 Occ=0.000000D+00 E= 1.530403D+00 + MO Center= 1.2D-03, 3.1D-10, -9.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.303630 1 O s 5 9.545181 1 O s + 49 -6.997560 2 H s 72 -6.804069 3 H s + 14 -6.216015 1 O pz 48 -5.973018 2 H s + 71 -5.638959 3 H s 54 2.822047 2 H px + 77 -2.806330 3 H px 17 -1.522468 1 O pz + + Vector 44 Occ=0.000000D+00 E= 1.576315D+00 + MO Center= -6.0D-03, -1.4D-11, -5.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.488096 1 O px 71 4.011888 3 H s + 48 -3.916475 2 H s 72 2.959575 3 H s + 49 -2.725432 2 H s 79 2.565818 3 H pz + 56 -2.520753 2 H pz 15 2.087061 1 O px + 82 2.088722 3 H pz 59 -2.065414 2 H pz + + Vector 45 Occ=0.000000D+00 E= 1.679113D+00 + MO Center= -6.7D-02, 4.1D-12, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -4.320253 3 H s 49 4.113954 2 H s + 12 4.069592 1 O px 71 2.580659 3 H s + 48 -2.498810 2 H s 31 2.028988 1 O d 1 + 80 -1.990551 3 H px 57 -1.909964 2 H px + 77 -1.703451 3 H px 54 -1.683867 2 H px + + Vector 46 Occ=0.000000D+00 E= 1.797452D+00 + MO Center= 4.8D-02, 4.7D-11, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.469539 2 H s 5 -1.310137 1 O s + 72 1.221796 3 H s 14 -1.120671 1 O pz + 48 -0.990068 2 H s 2 -0.912057 1 O s + 4 -0.791353 1 O s 68 0.751106 2 H d 1 + 91 -0.665106 3 H d 1 45 0.650623 1 O f 2 + + Vector 47 Occ=0.000000D+00 E= 1.928064D+00 + MO Center= 6.1D-03, -6.5D-10, 1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990283 1 O d -1 40 0.726858 1 O f -3 + 29 -0.626128 1 O d -1 16 0.361244 1 O py + 88 0.282966 3 H d -2 65 -0.279723 2 H d -2 + 81 -0.210078 3 H py 13 -0.205166 1 O py + 58 -0.198738 2 H py 89 0.086756 3 H d -1 + + Vector 48 Occ=0.000000D+00 E= 1.982256D+00 + MO Center= -6.6D-03, 2.6D-11, 1.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.893000 1 O f -2 23 0.874490 1 O d -2 + 28 -0.850431 1 O d -2 65 0.268676 2 H d -2 + 88 0.249051 3 H d -2 66 -0.218146 2 H d -1 + 89 0.210368 3 H d -1 58 0.152585 2 H py + 81 -0.150146 3 H py 55 0.132541 2 H py + + Vector 49 Occ=0.000000D+00 E= 2.007428D+00 + MO Center= -1.7D-03, 2.6D-10, 2.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.908049 1 O s 48 -6.426377 2 H s + 71 -6.178888 3 H s 14 -4.453358 1 O pz + 5 1.740062 1 O s 54 1.301943 2 H px + 77 -1.198898 3 H px 56 -1.181460 2 H pz + 32 1.161131 1 O d 2 79 -1.110556 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.060975D+00 + MO Center= 7.7D-03, 2.2D-10, 2.2D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.594684 1 O s 5 4.756047 1 O s + 72 -3.932916 3 H s 49 -3.861986 2 H s + 14 -3.292734 1 O pz 48 -3.049927 2 H s + 71 -2.918997 3 H s 77 -2.297750 3 H px + 54 2.275828 2 H px 80 -1.292295 3 H px + + Vector 51 Occ=0.000000D+00 E= 2.105690D+00 + MO Center= -1.8D-04, 1.3D-10, 1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.292085 1 O f -1 29 -1.097953 1 O d -1 + 13 0.831661 1 O py 55 -0.509444 2 H py + 78 -0.508829 3 H py 65 0.383429 2 H d -2 + 66 0.383701 2 H d -1 88 -0.381252 3 H d -2 + 89 0.372792 3 H d -1 40 -0.202064 1 O f -3 + + Vector 52 Occ=0.000000D+00 E= 2.115832D+00 + MO Center= -2.6D-02, 1.4D-12, 2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 4.227406 2 H s 72 -3.930502 3 H s + 31 1.966022 1 O d 1 54 -1.958954 2 H px + 57 -1.682759 2 H px 80 -1.655552 3 H px + 77 -1.573346 3 H px 56 1.296507 2 H pz + 9 -1.219367 1 O px 4 -1.139997 1 O s + + Vector 53 Occ=0.000000D+00 E= 2.158921D+00 + MO Center= 3.3D-02, 4.9D-10, 8.8D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.009879 1 O s 48 -8.480626 2 H s + 71 -7.896143 3 H s 14 -5.748397 1 O pz + 32 2.086115 1 O d 2 5 1.839113 1 O s + 77 -1.750539 3 H px 54 1.519824 2 H px + 79 -1.258564 3 H pz 56 -1.108611 2 H pz + + Vector 54 Occ=0.000000D+00 E= 2.367750D+00 + MO Center= 2.1D-03, -3.0D-10, 1.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 13.600272 1 O px 71 11.637153 3 H s + 48 -11.419971 2 H s 49 -8.259335 2 H s + 72 8.236388 3 H s 31 4.059385 1 O d 1 + 79 2.469105 3 H pz 56 -2.446821 2 H pz + 77 2.270107 3 H px 54 2.158528 2 H px + + Vector 55 Occ=0.000000D+00 E= 2.374400D+00 + MO Center= -8.6D-04, -8.2D-11, 5.7D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.757494 1 O py 55 -2.424975 2 H py + 78 -2.400250 3 H py 40 1.487682 1 O f -3 + 29 -1.323314 1 O d -1 24 -1.067408 1 O d -1 + 58 -0.931384 2 H py 81 -0.929607 3 H py + 88 -0.759971 3 H d -2 65 0.754761 2 H d -2 + + Vector 56 Occ=0.000000D+00 E= 2.413288D+00 + MO Center= -5.4D-03, -1.4D-11, -1.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.770772 1 O s 14 2.782266 1 O pz + 79 -2.398276 3 H pz 56 -2.337271 2 H pz + 30 -1.693675 1 O d 0 71 -1.217906 3 H s + 48 -1.168582 2 H s 25 -1.153832 1 O d 0 + 27 1.035314 1 O d 2 72 -0.995056 3 H s + + Vector 57 Occ=0.000000D+00 E= 2.505247D+00 + MO Center= 4.0D-03, -1.7D-11, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -4.530820 3 H s 48 4.318857 2 H s + 77 -2.704401 3 H px 54 -2.675648 2 H px + 31 -2.165037 1 O d 1 44 1.895281 1 O f 1 + 72 -1.340243 3 H s 49 1.271087 2 H s + 56 -1.172445 2 H pz 67 -1.139126 2 H d 0 + + Vector 58 Occ=0.000000D+00 E= 2.549432D+00 + MO Center= -3.4D-03, 7.3D-11, -6.0D-02, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.690578 2 H py 78 -2.646769 3 H py + 28 -1.969026 1 O d -2 41 1.698603 1 O f -2 + 23 -1.344254 1 O d -2 65 -0.920980 2 H d -2 + 88 -0.921753 3 H d -2 58 0.905774 2 H py + 81 -0.894224 3 H py 66 0.721238 2 H d -1 + + Vector 59 Occ=0.000000D+00 E= 3.228627D+00 + MO Center= -5.3D-02, 1.5D-12, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.954997 2 H s 71 -1.883859 3 H s + 12 -1.574375 1 O px 72 1.164900 3 H s + 70 1.010288 3 H s 49 -0.984288 2 H s + 47 -0.892163 2 H s 56 0.835473 2 H pz + 79 -0.726269 3 H pz 44 -0.706048 1 O f 1 + + Vector 60 Occ=0.000000D+00 E= 3.320211D+00 + MO Center= 4.5D-02, -7.7D-12, -2.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.888650 1 O s 49 -1.200840 2 H s + 72 -1.119146 3 H s 47 -1.055469 2 H s + 70 -0.952849 3 H s 45 -0.853975 1 O f 2 + 32 0.734728 1 O d 2 30 -0.716889 1 O d 0 + 79 -0.588792 3 H pz 43 0.580203 1 O f 0 + + Vector 61 Occ=0.000000D+00 E= 3.541489D+00 + MO Center= 5.3D-03, 6.4D-11, -9.4D-02, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -1.006761 1 O py 7 0.999545 1 O py + 61 -0.341391 2 H d -1 84 -0.336855 3 H d -1 + 60 0.321650 2 H d -2 83 -0.320583 3 H d -2 + 65 -0.289348 2 H d -2 88 0.275909 3 H d -2 + 16 -0.246766 1 O py 66 0.247238 2 H d -1 + + Vector 62 Occ=0.000000D+00 E= 3.641240D+00 + MO Center= -1.5D-02, -1.2D-12, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 -0.631937 3 H d -1 61 0.621000 2 H d -1 + 83 0.453139 3 H d -2 60 0.443391 2 H d -2 + 65 -0.416519 2 H d -2 88 -0.414867 3 H d -2 + 52 -0.297871 2 H py 75 0.298664 3 H py + 89 0.272359 3 H d -1 66 -0.268659 2 H d -1 + + Vector 63 Occ=0.000000D+00 E= 3.791812D+00 + MO Center= -5.3D-02, -8.6D-12, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.262913 1 O s 14 -1.828265 1 O pz + 71 -1.236515 3 H s 54 1.154990 2 H px + 48 -1.075998 2 H s 77 -1.045738 3 H px + 5 1.002985 1 O s 30 0.861906 1 O d 0 + 49 -0.783598 2 H s 72 -0.713848 3 H s + + Vector 64 Occ=0.000000D+00 E= 3.865209D+00 + MO Center= 3.9D-02, 7.9D-12, -4.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.730289 1 O px 48 -1.995291 2 H s + 71 1.808425 3 H s 31 1.438574 1 O d 1 + 77 -1.199202 3 H px 54 -1.086332 2 H px + 72 -0.968001 3 H s 80 -0.963273 3 H px + 57 -0.921930 2 H px 49 0.823526 2 H s + + Vector 65 Occ=0.000000D+00 E= 3.910364D+00 + MO Center= -1.0D-02, 5.2D-13, -3.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.667900 1 O py 78 -1.105603 3 H py + 55 -1.084648 2 H py 29 -0.694120 1 O d -1 + 75 0.637289 3 H py 52 0.612724 2 H py + 60 0.558327 2 H d -2 83 -0.549875 3 H d -2 + 42 0.537394 1 O f -1 61 0.458962 2 H d -1 + + Vector 66 Occ=0.000000D+00 E= 3.990296D+00 + MO Center= 2.1D-02, 3.3D-12, -4.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 1.688664 2 H py 78 -1.606652 3 H py + 28 -1.222753 1 O d -2 52 -0.896902 2 H py + 75 0.865922 3 H py 66 0.504690 2 H d -1 + 89 -0.490752 3 H d -1 60 -0.480468 2 H d -2 + 83 -0.469881 3 H d -2 23 -0.296730 1 O d -2 + + Vector 67 Occ=0.000000D+00 E= 4.001665D+00 + MO Center= -8.6D-03, 9.9D-12, -4.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.124592 1 O py 78 -1.535357 3 H py + 55 -1.504950 2 H py 29 -0.844512 1 O d -1 + 75 0.756313 3 H py 52 0.729174 2 H py + 61 -0.606451 2 H d -1 84 -0.593316 3 H d -1 + 10 0.475327 1 O py 65 0.450363 2 H d -2 + + Vector 68 Occ=0.000000D+00 E= 4.009732D+00 + MO Center= 2.0D-02, -2.0D-11, -4.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.867585 1 O s 56 -2.410428 2 H pz + 79 -2.271025 3 H pz 14 1.587729 1 O pz + 30 -1.499595 1 O d 0 48 -1.445103 2 H s + 49 -1.269376 2 H s 5 1.259311 1 O s + 71 -1.176611 3 H s 32 1.123708 1 O d 2 + + Vector 69 Occ=0.000000D+00 E= 4.063594D+00 + MO Center= -3.2D-02, -3.2D-12, -3.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.017284 1 O px 71 3.360976 3 H s + 48 -3.312421 2 H s 72 2.647594 3 H s + 49 -2.520395 2 H s 79 2.077960 3 H pz + 56 -1.945099 2 H pz 9 1.354323 1 O px + 82 0.977325 3 H pz 15 0.926286 1 O px + + Vector 70 Occ=0.000000D+00 E= 4.202462D+00 + MO Center= -8.3D-03, -6.0D-12, -2.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.480465 1 O s 5 4.562487 1 O s + 48 -4.211521 2 H s 49 -3.839106 2 H s + 71 -3.739232 3 H s 72 -3.634766 3 H s + 14 -3.050927 1 O pz 54 2.575462 2 H px + 77 -2.514098 3 H px 11 -1.972819 1 O pz + + Vector 71 Occ=0.000000D+00 E= 4.339328D+00 + MO Center= -3.4D-03, -7.8D-12, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.800914 1 O px 71 3.253427 3 H s + 48 -2.751425 2 H s 31 1.610049 1 O d 1 + 54 -0.977303 2 H px 79 0.929688 3 H pz + 51 0.770475 2 H px 56 -0.731753 2 H pz + 74 0.723311 3 H px 77 -0.678381 3 H px + + Vector 72 Occ=0.000000D+00 E= 4.694552D+00 + MO Center= -3.5D-02, -3.0D-11, -2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.733698 1 O d -2 78 1.680948 3 H py + 55 -1.605987 2 H py 41 -1.324386 1 O f -2 + 83 0.882364 3 H d -2 28 0.854353 1 O d -2 + 60 0.822977 2 H d -2 84 0.782819 3 H d -1 + 61 -0.752472 2 H d -1 52 -0.397586 2 H py + + Vector 73 Occ=0.000000D+00 E= 4.731069D+00 + MO Center= -8.0D-02, 2.0D-11, -4.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.594287 3 H s 48 -5.048425 2 H s + 77 3.928475 3 H px 72 3.732492 3 H s + 54 3.570242 2 H px 49 -3.371008 2 H s + 9 2.639907 1 O px 12 2.224944 1 O px + 26 1.514827 1 O d 1 80 1.226865 3 H px + + Vector 74 Occ=0.000000D+00 E= 4.787664D+00 + MO Center= 5.5D-03, -7.5D-12, -1.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -3.278761 2 H s 12 3.187986 1 O px + 48 -3.180479 2 H s 56 -2.977313 2 H pz + 72 2.903248 3 H s 79 2.671563 3 H pz + 9 2.292753 1 O px 71 2.263097 3 H s + 44 1.727856 1 O f 1 62 -0.912419 2 H d 0 + + Vector 75 Occ=0.000000D+00 E= 4.800952D+00 + MO Center= 7.1D-02, 2.3D-11, -2.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.345326 1 O s 48 -3.821361 2 H s + 71 -2.968320 3 H s 54 2.241830 2 H px + 5 2.035208 1 O s 49 -1.816767 2 H s + 14 -1.649695 1 O pz 72 -1.597067 3 H s + 77 -1.586849 3 H px 79 -1.450858 3 H pz + + Vector 76 Occ=0.000000D+00 E= 4.997508D+00 + MO Center= 3.0D-02, -6.5D-13, -2.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.800181 1 O py 13 1.786166 1 O py + 55 -1.656725 2 H py 78 -1.485239 3 H py + 24 -1.168015 1 O d -1 60 0.904868 2 H d -2 + 40 0.891482 1 O f -3 83 -0.835320 3 H d -2 + 7 -0.732347 1 O py 29 -0.690527 1 O d -1 + + Vector 77 Occ=0.000000D+00 E= 5.170610D+00 + MO Center= 2.8D-03, 8.7D-12, -7.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.745445 1 O s 71 -6.338585 3 H s + 48 -6.272086 2 H s 14 -3.547575 1 O pz + 27 1.980324 1 O d 2 5 1.955739 1 O s + 79 -1.854040 3 H pz 56 -1.805194 2 H pz + 11 -1.545200 1 O pz 32 1.455964 1 O d 2 + + Vector 78 Occ=0.000000D+00 E= 5.608448D+00 + MO Center= 6.4D-03, -1.6D-11, -1.2D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.954550 1 O s 48 -6.013768 2 H s + 71 -5.770949 3 H s 14 -4.647892 1 O pz + 11 -3.003390 1 O pz 54 2.006082 2 H px + 77 -1.993398 3 H px 5 1.974070 1 O s + 25 1.234404 1 O d 0 49 -1.208999 2 H s + + Vector 79 Occ=0.000000D+00 E= 5.950965D+00 + MO Center= -1.4D-03, -2.7D-11, 3.3D-02, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 8.445338 3 H s 48 -8.306441 2 H s + 12 7.928265 1 O px 49 -4.130634 2 H s + 72 4.148332 3 H s 9 3.412935 1 O px + 31 2.620400 1 O d 1 26 2.203911 1 O d 1 + 77 2.060294 3 H px 54 1.952949 2 H px + + Vector 80 Occ=0.000000D+00 E= 6.129213D+00 + MO Center= 1.1D-03, 2.9D-13, 8.4D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.154578 1 O f -1 42 -0.717110 1 O f -1 + 33 -0.434884 1 O f -3 13 -0.363917 1 O py + 29 0.363721 1 O d -1 78 0.260015 3 H py + 55 0.257459 2 H py 40 0.212956 1 O f -3 + 65 -0.190885 2 H d -2 88 0.187616 3 H d -2 + + Vector 81 Occ=0.000000D+00 E= 6.299941D+00 + MO Center= -2.1D-05, -8.5D-12, -1.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.295514 1 O s 36 0.932510 1 O f 0 + 14 -0.882182 1 O pz 48 -0.857270 2 H s + 38 0.719827 1 O f 2 71 -0.714792 3 H s + 54 0.430601 2 H px 5 0.402204 1 O s + 77 -0.391722 3 H px 11 0.378580 1 O pz + + Vector 82 Occ=0.000000D+00 E= 6.529593D+00 + MO Center= -3.8D-03, 2.9D-11, 1.2D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.990312 1 O d -1 33 -0.954375 1 O f -3 + 19 -0.705689 1 O d -1 10 -0.672712 1 O py + 35 -0.439415 1 O f -1 29 -0.426969 1 O d -1 + 83 0.399909 3 H d -2 60 -0.385058 2 H d -2 + 75 0.354073 3 H py 52 0.341586 2 H py + + Vector 83 Occ=0.000000D+00 E= 6.596513D+00 + MO Center= -2.2D-02, 1.8D-12, 6.3D-02, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.547915 1 O py 19 1.003330 1 O d -1 + 78 -0.827464 3 H py 33 -0.737906 1 O f -3 + 24 -0.732164 1 O d -1 55 -0.729706 2 H py + 40 0.505821 1 O f -3 88 -0.315519 3 H d -2 + 89 -0.307538 3 H d -1 81 -0.302962 3 H py + + Vector 84 Occ=0.000000D+00 E= 6.673099D+00 + MO Center= -6.5D-03, -5.3D-12, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.311471 1 O d 0 20 -1.089468 1 O d 0 + 14 -1.056412 1 O pz 4 0.752357 1 O s + 56 0.540811 2 H pz 77 -0.542156 3 H px + 79 0.539910 3 H pz 22 -0.469084 1 O d 2 + 11 -0.458672 1 O pz 32 -0.452483 1 O d 2 + + Vector 85 Occ=0.000000D+00 E= 6.687801D+00 + MO Center= 4.9D-03, 2.3D-10, 3.5D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -2.017388 3 H s 48 1.915538 2 H s + 9 -1.636765 1 O px 26 -1.068264 1 O d 1 + 39 1.011153 1 O f 3 54 -0.883004 2 H px + 12 -0.802445 1 O px 77 -0.801301 3 H px + 37 -0.707745 1 O f 1 31 -0.697967 1 O d 1 + + Vector 86 Occ=0.000000D+00 E= 6.691675D+00 + MO Center= 1.8D-02, -2.2D-10, 1.7D-02, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.141084 1 O d -2 23 -1.068912 1 O d -2 + 55 1.010406 2 H py 78 -0.919782 3 H py + 41 0.631774 1 O f -2 34 -0.560831 1 O f -2 + 65 -0.431110 2 H d -2 28 -0.419848 1 O d -2 + 88 -0.394242 3 H d -2 58 0.301648 2 H py + + Vector 87 Occ=0.000000D+00 E= 6.713826D+00 + MO Center= 1.0D-02, 2.5D-12, 1.0D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.206469 1 O f -2 23 1.197276 1 O d -2 + 18 -0.547417 1 O d -2 52 -0.462343 2 H py + 60 0.447118 2 H d -2 75 0.411916 3 H py + 83 0.410199 3 H d -2 61 -0.393964 2 H d -1 + 28 -0.368045 1 O d -2 84 0.362012 3 H d -1 + + Vector 88 Occ=0.000000D+00 E= 6.885289D+00 + MO Center= 1.0D-02, -2.4D-12, -2.1D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.402857 1 O pz 38 0.896356 1 O f 2 + 2 0.890501 1 O s 4 -0.837311 1 O s + 71 0.795325 3 H s 48 0.775313 2 H s + 36 -0.713126 1 O f 0 56 -0.688492 2 H pz + 1 0.666592 1 O s 53 0.617937 2 H pz + + Vector 89 Occ=0.000000D+00 E= 7.247730D+00 + MO Center= -2.5D-02, 9.3D-13, 5.1D-02, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.852134 1 O s 71 -1.977982 3 H s + 27 1.864671 1 O d 2 25 -1.390383 1 O d 0 + 70 -1.008010 3 H s 22 -0.963792 1 O d 2 + 79 -0.957104 3 H pz 56 -0.861697 2 H pz + 54 -0.748102 2 H px 12 -0.641901 1 O px + + Vector 90 Occ=0.000000D+00 E= 7.271461D+00 + MO Center= 2.9D-02, -4.6D-12, 1.7D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 3.316166 2 H s 12 -2.902674 1 O px + 71 -2.767325 3 H s 26 -2.418583 1 O d 1 + 9 -1.843688 1 O px 49 1.300741 2 H s + 72 -1.263007 3 H s 47 1.251706 2 H s + 37 1.044386 1 O f 1 51 -0.904762 2 H px + + Vector 91 Occ=0.000000D+00 E= 8.098115D+00 + MO Center= -4.3D-03, -1.9D-12, -8.5D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.075601 2 H s 71 -5.013221 3 H s + 9 -3.930076 1 O px 12 -3.071057 1 O px + 54 -1.998089 2 H px 77 -1.986343 3 H px + 79 -1.896857 3 H pz 56 1.883554 2 H pz + 49 1.797725 2 H s 72 -1.776197 3 H s + + Vector 92 Occ=0.000000D+00 E= 1.444619D+01 + MO Center= 6.2D-03, -3.9D-12, -6.7D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 7.476606 1 O s 1 4.650931 1 O s + 4 3.789766 1 O s 48 -2.960390 2 H s + 11 -2.916030 1 O pz 3 -2.690804 1 O s + 71 -2.578392 3 H s 54 2.107913 2 H px + 77 -1.937263 3 H px 56 -1.861130 2 H pz center of mass @@ -5988,9 +13914,9 @@ TDDFT h2o BP86/aug-cc-pVTZ moments of inertia (a.u.) ------------------ - 2.277416915169 0.000000000000 -0.024329655196 - 0.000000000000 6.503088681903 0.000000000000 - -0.024329655196 0.000000000000 4.225671766733 + 2.277419762390 0.000000000000 -0.025301896877 + 0.000000000000 6.503096808592 0.000000000000 + -0.025301896877 0.000000000000 4.225677046203 Multipole analysis of the density --------------------------------- @@ -5999,16 +13925,16 @@ TDDFT h2o BP86/aug-cc-pVTZ - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 -0.002228 0.001540 0.001540 -0.005307 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 1 0 0 -0.002317 0.001601 0.001601 -0.005519 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.711195 -0.359306 -0.359306 0.007416 - 2 2 0 0 -3.365448 -3.779153 -3.779153 4.192859 + 2 2 0 0 -3.365445 -3.779155 -3.779155 4.192864 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.007357 -0.007791 -0.007791 0.022940 - 2 0 2 0 -5.847489 -2.923744 -2.923744 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.850119 -3.442865 -3.442865 2.035611 + 2 1 0 1 0.007651 -0.008102 -0.008102 0.023856 + 2 0 2 0 -5.847488 -2.923744 -2.923744 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.850117 -3.442865 -3.442865 2.035614 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** Entering AOResponse driver routine @@ -6046,7 +13972,7 @@ TDDFT h2o BP86/aug-cc-pVTZ number of frequencies: 1 frequency in a.u.: 0.8855900E-01 Perturbing field: electric - Using Dipole Length Gauge + Using El. Dipole Length Gauge Applying DAMPING constant of 0.007000 a.u. @@ -6067,84 +13993,101 @@ TDDFT h2o BP86/aug-cc-pVTZ tolerance = 1.0D-04 max. iter = 50 - Grid integrated density: 10.000000462752 + Grid integrated density: 10.000000461371 Requested integration accuracy: 0.10E-13 - SCF residual: 2.914645404087047E-006 + SCF residual: 3.028648431546028E-006 Iterative solution of linear equations No. of variables 870 No. of equations 3 - Maximum subspace 33 + Maximum subspace 30 Convergence 1.0D-04 - Start time 77.0 + Start time 235.8 iter nsub residual time ---- ------ -------- --------- dft_CPHF2_read: failed to open./h2o_raman_4.aoresp_fiao_f1 -File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) - 1 3 5.76D+01 77.4 - 2 6 4.83D+01 78.0 - 3 9 7.74D+00 78.6 - 4 12 1.24D+00 79.2 - 5 15 1.08D-01 79.8 - 6 18 4.29D-03 80.3 - 7 21 7.02D-04 80.9 - 8 24 4.92D-05 81.5 + 1 3 2.11D+00 240.6 + 2 6 1.85D+00 245.5 + 3 9 1.59D-01 250.0 + 4 12 1.66D-02 254.4 + 5 15 4.70D-04 259.4 + 6 18 6.20D-05 264.6 Electric Dipole Response Matrix (nonzero elements): 1 2 3 - 1 11.0441 -0.0000 0.0433 - 2 0.0000 10.7150 0.0000 - 3 0.0433 -0.0000 10.7332 + 1 11.0441 0.0000 0.0450 + 2 0.0000 10.7150 -0.0000 + 3 0.0450 -0.0000 10.7332 + + Imaginary part: + + 1 2 3 + 1 0.0425 0.0000 0.0005 + 2 0.0000 0.0971 -0.0000 + 3 0.0005 -0.0000 0.0580 + + ------------------------------------------ + average: 10.83076 + I 0.06585 + DFT Linear Response polarizability / au Frequency = 0.0885590 / au Wavelength = 514.4971488 / nm X Y Z ----------------------------------------------- - X 11.0440654 -0.0000000 0.0432741 - Y 0.0000000 10.7150395 0.0000000 - Z 0.0432740 -0.0000000 10.7331850 + X 11.0440804 0.0000000 0.0450040 + Y 0.0000000 10.7150376 -0.0000000 + Z 0.0450041 -0.0000000 10.7331770 ----------------------------------------------- - Eigenvalues = 11.0499767 10.7150395 10.7272737 - Isotropic = 10.8307633 - Anisotropic = 0.2686198 + Eigenvalues = 11.0504638 10.7150376 10.7267936 + Isotropic = 10.8307650 + Anisotropic = 0.3297054 ----------------------------------------------- - - Imaginary part: + ************************* + + DFT Linear Response IMAG polarizability / au + Frequency = 0.0885590 / au + Wavelength = 514.4971488 / nm + X Y Z + ----------------------------------------------- + X 0.0425087 0.0000000 0.0004791 + Y 0.0000000 0.0970659 -0.0000000 + Z 0.0004791 -0.0000000 0.0579710 + ----------------------------------------------- + Eigenvalues = 0.0424939 0.0970659 0.0579859 + Isotropic = 0.0658485 + Anisotropic = 0.0487101 + ----------------------------------------------- + ************************* - 1 2 3 - 1 0.0425 -0.0000 0.0005 - 2 0.0000 0.0971 0.0000 - 3 0.0005 -0.0000 0.0580 - - average: 10.8307632786386 + I 6.584866147601942E-002 - Magnetic Dipole Response Matrix (nonzero elements): Optical rotation tensor Beta 1 2 3 - 1 0.0000 0.4284 -0.0000 - 2 0.7417 -0.0000 -0.0397 - 3 0.0000 0.0336 -0.0000 + 1 0.0000 0.4284 0.0000 + 2 0.7417 -0.0000 -0.0413 + 3 0.0000 0.0349 0.0000 Imaginary part: 1 2 3 - 1 -0.0000 -0.0371 0.0000 - 2 -0.0798 0.0000 0.0041 - 3 -0.0000 -0.0031 0.0000 - average: 6.887462695783291E-009 + I -1.002642931004348E-008 - - Exiting AOResponse driver routine - Stepsize : 1.039961178127601E-002 + 1 0.0000 0.0371 0.0000 + 2 0.0798 -0.0000 -0.0043 + 3 0.0000 0.0032 0.0000 - 3784.84 REAL 28.513731 - 3784.84 IMAGINARY 0.003232 - 3784.84 TOTAL 28.516963 + ------------------------------------------ + average: 0.00000 + I 0.00000 + + Exiting AOResponse driver routine + Stepsize : 1.039961178120639E-002 + + 3784.84 REAL 30.839038 + 3784.84 IMAGINARY 0.003496 + 3784.84 TOTAL 30.842534 Writing mini: ./h2o_raman_4.raman_0007-0009_nblock @@ -6154,14 +14097,14 @@ File ./h2o_raman_4.aoresp_fiao_f1 does not exist, proceed to generate (z1,Az1) Writing modecounter= 3 Showing rminfo: (start,last,rmmodes,nfreq,plot,width)=( 1, 9, 3, 1,resonance , 20.00000000) -rminfo( 1)=( 1593.05642418, 0.83564283, 0.00030868, 0.83595151) -rminfo( 2)=( 3680.51406748, 115.86669128, 0.01314888, 115.87984016) -rminfo( 3)=( 3784.84130036, 28.51373086, 0.00323226, 28.51696312) +rminfo( 1)=( 1593.05654961, 0.90502515, 0.00033421, 0.90535936) +rminfo( 2)=( 3680.51466303, 121.05062798, 0.01373721, 121.06436518) +rminfo( 3)=( 3784.84162647, 30.83903795, 0.00349557, 30.84253352) Raman scattering data written to ./h2o_raman_4.resonance - Task times cpu: 33.2s wall: 42.3s + Task times cpu: 160.5s wall: 246.3s NWChem Input Module @@ -6178,25 +14121,31 @@ rminfo( 3)=( 3784.84130036, 28.51373086, 0.00323226, 28.51696312) ------------------------------ create destroy get put acc scatter gather read&inc -calls: 8394 8399 5.95e+05 6.43e+05 1.38e+05 5006 0 2808 -number of processes/call 3.22e+00 1.16e+00 4.22e+00 0.00e+00 0.00e+00 -bytes total: 1.02e+09 5.72e+07 3.91e+08 4.80e+01 0.00e+00 2.25e+04 -bytes remote: 8.92e+08 2.79e+07 3.59e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 609408 bytes +calls: 6633 6633 1.97e+06 1.80e+06 1.14e+06 4385 0 3490 +number of processes/call 2.95e+12 -7.27e+11 -2.87e+12 0.00e+00 0.00e+00 +bytes total: 1.96e+09 2.24e+08 2.15e+09 0.00e+00 0.00e+00 2.79e+04 +bytes remote: 5.73e+08 5.04e+07 1.60e+09 -2.48e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 3416384 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 109, address 0x14b0e498: + type of elements: double precision + number of elements: 83380740 + address of client space: 0x14b0e500 + index for client space: 10323441 + total number of bytes: 667046032 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 24 56 - current total bytes 0 0 - maximum total bytes 320872 113918056 - maximum total K-bytes 321 113919 - maximum total M-bytes 1 114 + current number of blocks 1 0 + maximum number of blocks 25 57 + current total bytes 667046032 0 + maximum total bytes 668546344 113918088 + maximum total K-bytes 668547 113919 + maximum total M-bytes 669 114 CITATION @@ -6217,19 +14166,20 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, 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, 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. 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, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 43.9s wall: 81.9s + Total times cpu: 172.1s wall: 265.1s diff --git a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out index 100ec4f473..5be2d62fec 100644 --- a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out +++ b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out @@ -1,4 +1,4 @@ - argument 1 = tce_cr_eom_t_ch_rohf.nw + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw @@ -85,7 +85,7 @@ task tce energy - Northwest Computational Chemistry Package (NWChem) 6.6 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -93,7 +93,7 @@ task tce energy Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2015 + Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -118,20 +118,21 @@ task tce energy Job information --------------- - hostname = lagrange - program = /home/edo/nwchem-6.6/bin/LINUX64/nwchem - date = Fri Sep 25 18:22:16 2015 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Thu Sep 26 23:16:53 2019 - compiled = Fri_Sep_25_18:09:26_2015 - source = /home/edo/nwchem-6.6 - nwchem branch = 6.6 - nwchem revision = 27443 - ga revision = 10587 - input = tce_cr_eom_t_ch_rohf.nw + compiled = Thu_Sep_26_22:43:35_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem + nwchem branch = Development + nwchem revision = cd4eb9a3 + ga revision = 5.7.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw prefix = tce_cr_eom_t_ch_rohf. data base = ./tce_cr_eom_t_ch_rohf.db status = startup - nproc = 4 + nproc = 3 time left = -1s @@ -139,10 +140,10 @@ task tce energy Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428793 doubles = 400.0 Mbytes + heap = 208704538 doubles = 1592.3 Mbytes + stack = 208704543 doubles = 1592.3 Mbytes + global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) + total = 834818169 doubles = 6369.2 Mbytes verify = yes hardfail = no @@ -171,6 +172,8 @@ task tce energy ------ auto-z ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" @@ -341,7 +344,7 @@ task tce energy b2 7 - Forming initial guess at 0.2s + Forming initial guess at 0.0s Superposition of Atomic Density Guess @@ -375,7 +378,7 @@ task tce energy Symmetry fudging - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated Numbering of irreducible representations: @@ -388,7 +391,7 @@ task tce energy 11 b2 12 b1 13 a1 14 a1 - Starting SCF solution at 0.5s + Starting SCF solution at 0.1s @@ -401,25 +404,13 @@ task tce energy ---------------------------------------------- - #quartets = 7.260D+03 #integrals = 3.788D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tce_cr_eom_t_ch_rohf.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 113587 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -38.2466100885 3.94D-01 1.50D-01 0.6 - 2 -38.2708722641 1.28D-01 6.00D-02 0.7 - 3 -38.2730074095 5.80D-03 3.27D-03 0.9 - 4 -38.2730174191 9.83D-06 5.28D-06 1.0 - 5 -38.2730174191 5.77D-11 2.13D-11 1.7 + 1 -38.2466100885 3.94D-01 1.50D-01 0.1 + 2 -38.2708722641 1.28D-01 6.00D-02 0.1 + 3 -38.2730074095 5.80D-03 3.27D-03 0.2 + 4 -38.2730174191 9.83D-06 5.28D-06 0.4 + 5 -38.2730174191 5.77D-11 2.12D-11 0.7 Final ROHF results @@ -430,7 +421,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Two-electron energy = 15.477743367514 Nuclear repulsion energy = 2.835384438291 - Time for solution = 1.3s + Time for solution = 0.6s @@ -470,7 +461,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-8.303779D-01 Symmetry=a1 - MO Center= 1.5D-17, 3.4D-18, 3.0D-01, r^2= 7.8D-01 + MO Center= -3.2D-17, 1.0D-17, 3.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.445896 1 C s 4 0.370941 1 C s @@ -478,7 +469,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.158676 1 C pz Vector 3 Occ=2.000000D+00 E=-4.551808D-01 Symmetry=a1 - MO Center= -4.1D-17, -9.5D-17, -2.4D-01, r^2= 1.2D+00 + MO Center= -3.6D-17, -1.5D-16, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.524802 1 C pz 4 -0.450147 1 C s @@ -486,20 +477,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.225202 2 H s 5 -0.167484 1 C s Vector 4 Occ=1.000000D+00 E=-1.339236D-01 Symmetry=b2 - MO Center= -8.7D-32, 1.8D-16, -1.1D-01, r^2= 1.1D+00 + MO Center= 1.9D-31, 1.3D-16, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.747968 1 C py 10 0.346294 1 C py Vector 5 Occ=0.000000D+00 E= 2.564756D-02 Symmetry=b1 - MO Center= -8.6D-16, -1.1D-31, -4.5D-03, r^2= 4.5D+00 + MO Center= -8.0D-19, -5.4D-31, -4.5D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.593858 1 C px 6 0.411246 1 C px 9 0.302644 1 C px Vector 6 Occ=0.000000D+00 E= 3.665571D-02 Symmetry=a1 - MO Center= 3.7D-16, -4.5D-17, 1.3D+00, r^2= 1.4D+01 + MO Center= 3.7D-17, 6.8D-19, 1.3D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.225305 1 C s 27 -4.003219 2 H s @@ -508,7 +499,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.567890 2 H pz 22 0.323624 1 C d 0 Vector 7 Occ=0.000000D+00 E= 1.044442D-01 Symmetry=a1 - MO Center= 2.1D-15, 2.8D-15, -8.3D-01, r^2= 1.2D+01 + MO Center= 8.4D-18, -1.0D-18, -8.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.635107 1 C s 14 2.155341 1 C pz @@ -517,14 +508,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 0.271619 1 C pz Vector 8 Occ=0.000000D+00 E= 1.079290D-01 Symmetry=b2 - MO Center= -6.4D-31, 5.1D-16, 2.5D-01, r^2= 1.2D+01 + MO Center= 1.6D-30, 4.2D-16, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.363786 1 C py 32 -0.448939 2 H py 21 0.348365 1 C d -1 10 -0.244748 1 C py Vector 9 Occ=0.000000D+00 E= 1.342459D-01 Symmetry=b1 - MO Center= 1.2D-15, -6.0D-31, 2.4D-01, r^2= 9.1D+00 + MO Center= -1.1D-15, -3.1D-30, 2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.273441 1 C px 31 -0.581399 2 H px @@ -532,7 +523,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.382126 1 C px Vector 10 Occ=0.000000D+00 E= 1.765988D-01 Symmetry=a1 - MO Center= -1.2D-16, -3.0D-16, 3.6D-01, r^2= 1.2D+01 + MO Center= 4.5D-16, -3.0D-16, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.091876 1 C s 26 -5.652078 2 H s @@ -542,7 +533,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.310560 1 C s Vector 11 Occ=0.000000D+00 E= 1.856999D-01 Symmetry=a1 - MO Center= -1.9D-15, -1.2D-15, -3.2D-01, r^2= 9.4D+00 + MO Center= 1.8D-15, -2.6D-15, -3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.940407 1 C s 27 -1.394499 2 H s @@ -551,27 +542,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.201075 1 C d 2 Vector 12 Occ=0.000000D+00 E= 1.882140D-01 Symmetry=b1 - MO Center= -2.0D-15, 1.3D-30, -9.4D-01, r^2= 9.5D+00 + MO Center= 1.6D-17, 5.6D-30, -9.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.352371 1 C d 1 31 0.756951 2 H px 9 -0.556239 1 C px Vector 13 Occ=0.000000D+00 E= 1.921703D-01 Symmetry=b2 - MO Center= 1.3D-30, -2.6D-15, -9.1D-01, r^2= 9.7D+00 + MO Center= -3.1D-30, 2.7D-16, -9.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.380465 1 C d -1 32 -0.812649 2 H py 10 0.529346 1 C py Vector 14 Occ=0.000000D+00 E= 2.058621D-01 Symmetry=a2 - MO Center= -4.8D-31, -1.4D-30, -1.6D-01, r^2= 8.5D+00 + MO Center= 4.7D-30, -9.3D-31, -1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.014484 1 C d -2 Vector 15 Occ=0.000000D+00 E= 2.068785D-01 Symmetry=a1 - MO Center= 5.2D-17, 5.0D-17, -1.5D-01, r^2= 8.6D+00 + MO Center= 3.5D-17, -1.5D-16, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.994725 1 C s 24 -0.991415 1 C d 2 @@ -579,7 +570,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.216311 1 C pz 33 0.213586 2 H pz Vector 16 Occ=0.000000D+00 E= 3.206241D-01 Symmetry=a1 - MO Center= 8.0D-17, 8.4D-17, 7.5D-01, r^2= 8.3D+00 + MO Center= -3.3D-16, 1.2D-16, 7.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.008993 1 C s 26 -5.578650 2 H s @@ -589,14 +580,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.310703 1 C pz 25 -0.179934 2 H s Vector 17 Occ=0.000000D+00 E= 3.535166D-01 Symmetry=b2 - MO Center= -3.3D-32, 3.4D-16, 1.3D+00, r^2= 6.1D+00 + MO Center= 6.8D-32, 1.6D-15, 1.3D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.874473 2 H py 10 -1.331654 1 C py 21 -1.168384 1 C d -1 13 -0.866977 1 C py Vector 18 Occ=0.000000D+00 E= 3.551960D-01 Symmetry=b1 - MO Center= 8.6D-16, -3.4D-32, 1.2D+00, r^2= 6.1D+00 + MO Center= -2.7D-16, -3.8D-31, 1.2D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.894974 2 H px 9 -1.485066 1 C px @@ -604,7 +595,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.187748 1 C px Vector 19 Occ=0.000000D+00 E= 4.799639D-01 Symmetry=a1 - MO Center= 1.5D-15, 2.6D-15, 9.5D-01, r^2= 6.4D+00 + MO Center= -2.2D-16, 1.0D-16, 9.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 10.262961 2 H s 5 -8.070871 1 C s @@ -614,7 +605,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.168272 2 H s Vector 20 Occ=0.000000D+00 E= 6.350295D-01 Symmetry=a1 - MO Center= -3.4D-16, -8.9D-16, -4.7D-01, r^2= 4.1D+00 + MO Center= 3.2D-16, 3.6D-16, -4.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.058404 1 C pz 25 -0.953866 2 H s @@ -647,8 +638,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 0.99 0.00 -0.00 -0.00 -0.00 -0.00 0.71 0.27 0.01 0.00 0.00 - 2 H 1 0.01 0.00 0.00 0.00 0.01 -0.00 + 1 C 6 0.99 0.00 -0.00 0.00 0.00 0.00 0.71 0.27 0.01 0.00 0.00 + 2 H 1 0.01 -0.00 0.00 -0.00 0.01 -0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -657,20 +648,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ---- ------- 0 0 0 0 -0.000000 -1.000000 7.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 -0.000000 0.000000 1 0 1 0 0.000000 -0.000000 0.000000 1 0 0 1 0.616248 0.211397 0.000000 2 2 0 0 -4.189546 -0.779843 0.000000 - 2 1 1 0 0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.783214 -2.339529 0.000000 - 2 0 1 1 0.000000 -0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.787243 -0.859958 3.838237 - - Parallel integral file used 4 records with 0 large values - NWChem Extensible Many-Electron Theory Module --------------------------------------------- @@ -686,7 +674,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 General Information ------------------- - Number of processors : 4 + Number of processors : 3 Wavefunction type : Restricted open-shell Hartree-Fock No. of electrons : 7 Alpha electrons : 4 @@ -738,11 +726,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 WRITE_IN3: F SLICE: F D4D5: F + quantumc: F + qrotation: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 Memory Information ------------------ - Available GA space size is 104855422 doubles - Available MA space size is 26211500 doubles + Available GA space size is 1252225086 doubles + Available MA space size is 417406188 doubles Maximum block size supplied by input Maximum block size 10 doubles @@ -768,79 +762,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - #quartets = 7.260D+03 #integrals = 3.788D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tce_cr_eom_t_ch_rohf.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 113587 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - Fock matrix recomputed 1-e file size = 716 - 1-e file name = ./tce_cr_eom_t_ch_ro - Cpu & wall time / sec 0.2 0.2 + 1-e file name = ./tce_cr_eom_t_ch_rohf.f1 + Cpu & wall time / sec 0.0 0.0 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 2445894 2-e (intermediate) file name = ./tce_cr_eom_t_ch_rohf.v2i - Cpu & wall time / sec 0.3 0.6 + Cpu & wall time / sec 0.2 0.2 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 512628 - 2-e file name = ./tce_cr_eom_t_ch_ro - Cpu & wall time / sec 0.8 0.9 + 2-e file name = ./tce_cr_eom_t_ch_rohf.v2 + Cpu & wall time / sec 0.1 0.1 T1-number-of-tasks 5 t1 file size = 62 - t1 file name = ./tce_cr_eom_t_ch_ro + t1 file name = ./tce_cr_eom_t_ch_rohf.t1 t1 file handle = -998 T2-number-of-boxes 34 t2 file size = 3956 - t2 file name = ./tce_cr_eom_t_ch_ro + t2 file name = ./tce_cr_eom_t_ch_rohf.t2 t2 file handle = -995 CCSD iterations ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- - 1 0.0994221705887 -0.0896035856493 0.1 0.2 0.0 - 2 0.0371548181210 -0.1054320430829 0.1 0.4 0.0 - 3 0.0189067419356 -0.1094093532760 0.1 0.3 0.0 - 4 0.0108834231666 -0.1109939476113 0.3 0.8 0.0 - 5 0.0067034089150 -0.1117003447524 0.6 0.8 0.0 + 1 0.0994221705886 -0.0896035856493 0.0 0.0 0.0 + 2 0.0371548181210 -0.1054320430829 0.0 0.0 0.0 + 3 0.0189067419356 -0.1094093532760 0.0 0.0 0.0 + 4 0.0108834231666 -0.1109939476113 0.0 0.0 0.0 + 5 0.0067034089150 -0.1117003447524 0.0 0.0 0.0 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0023554480831 -0.1126035295976 0.2 0.5 0.0 - 7 0.0014347337242 -0.1125968476659 0.4 0.5 0.0 - 8 0.0009801863640 -0.1126076622769 0.2 0.4 0.0 - 9 0.0006886437301 -0.1126193272509 0.3 0.3 0.0 - 10 0.0004888014735 -0.1126272823710 0.1 0.3 0.0 + 6 0.0023554480831 -0.1126035295976 0.1 0.2 0.0 + 7 0.0014347337242 -0.1125968476659 0.1 0.1 0.0 + 8 0.0009801863640 -0.1126076622769 0.0 0.0 0.0 + 9 0.0006886437301 -0.1126193272509 0.0 0.0 0.0 + 10 0.0004888014735 -0.1126272823710 0.0 0.0 0.0 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000909735326 -0.1126490272848 0.3 0.6 0.0 - 12 0.0000394813238 -0.1126515325527 0.2 0.5 0.0 - 13 0.0000223922768 -0.1126531813327 0.3 0.9 0.0 - 14 0.0000145948241 -0.1126543550546 0.2 0.5 0.0 - 15 0.0000104058032 -0.1126546879768 0.2 0.2 0.0 + 11 0.0000909735326 -0.1126490272848 0.0 0.0 0.0 + 12 0.0000394813238 -0.1126515325527 0.0 0.0 0.0 + 13 0.0000223922768 -0.1126531813327 0.0 0.0 0.0 + 14 0.0000145948241 -0.1126543550546 0.0 0.0 0.0 + 15 0.0000104058032 -0.1126546879768 0.0 0.0 0.0 MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000046250242 -0.1126554852914 0.2 0.5 0.0 - 17 0.0000028654170 -0.1126553600467 0.4 0.5 0.0 - 18 0.0000019709901 -0.1126553681834 0.4 1.1 0.0 - 19 0.0000013838098 -0.1126553885178 0.4 0.5 0.0 - 20 0.0000009828485 -0.1126554026357 0.2 0.2 0.0 + 16 0.0000046250242 -0.1126554852914 0.0 0.0 0.0 + 17 0.0000028654170 -0.1126553600467 0.0 0.0 0.0 + 18 0.0000019709901 -0.1126553681834 0.0 0.0 0.0 + 19 0.0000013838098 -0.1126553885178 0.0 0.0 0.0 + 20 0.0000009828485 -0.1126554026357 0.0 0.0 0.0 ----------------------------------------------------------------- Iterations converged CCSD correlation energy / hartree = -0.112655402635655 - CCSD total energy / hartree = -38.385672821741430 + CCSD total energy / hartree = -38.385672821741466 Singles contributions @@ -868,147 +850,159 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iteration 1 using 4 trial vectors 0.2683886645791 0.3812054474384 10.37313 - 0.2441673650226 0.4440200703316 12.08241 1.2 2.2 + 0.2441673650222 0.4440200703316 12.08241 0.2 0.2 Iteration 2 using 6 trial vectors 0.0660114704945 0.3118050510009 8.48465 - 0.0730738450680 0.3796440445064 10.33064 0.5 1.3 + 0.0730738450682 0.3796440445064 10.33064 0.1 0.1 Iteration 3 using 8 trial vectors 0.0318635588667 0.3057405545391 8.31963 - 0.0510759965454 0.3688851635490 10.03788 0.8 1.5 + 0.0510759965458 0.3688851635489 10.03788 0.1 0.1 Iteration 4 using 10 trial vectors 0.0176143931478 0.3040215190300 8.27285 - 0.0910259921533 0.3579804005021 9.74115 1.2 1.7 + 0.0910259921543 0.3579804005018 9.74115 0.1 0.1 Iteration 5 using 12 trial vectors - 0.0174870949523 0.3034042585494 8.25605 - 0.1062326534543 0.3188373630730 8.67601 1.6 1.9 + 0.0174870949524 0.3034042585494 8.25605 + 0.1062326534536 0.3188373630727 8.67601 0.1 0.1 Iteration 6 using 14 trial vectors - 0.0291913239612 0.3021414692549 8.22169 - 0.0420106569767 0.3061166927976 8.32986 0.7 1.3 + 0.0291913239615 0.3021414692549 8.22169 + 0.0420106569761 0.3061166927976 8.32986 0.1 0.1 Iteration 7 using 16 trial vectors - 0.0263158748796 0.2999833984838 8.16297 - 0.0163047342914 0.3042190523388 8.27823 1.4 2.7 + 0.0263158748796 0.2999833984837 8.16297 + 0.0163047342912 0.3042190523388 8.27823 0.1 0.1 Iteration 8 using 18 trial vectors - 0.0260305139474 0.2986308535879 8.12616 - 0.0124684990114 0.3037116534581 8.26442 0.8 1.5 + 0.0260305139474 0.2986308535878 8.12616 + 0.0124684990114 0.3037116534581 8.26442 0.1 0.1 Iteration 9 using 20 trial vectors - 0.0249461197590 0.2971164169115 8.08495 - 0.0111995800262 0.3034414133408 8.25706 1.6 3.1 + 0.0249461197592 0.2971164169114 8.08495 + 0.0111995800262 0.3034414133408 8.25706 0.1 0.1 Iteration 10 using 22 trial vectors - 0.0349412343701 0.2947862647154 8.02155 - 0.0135274290194 0.3030666518012 8.24687 0.9 1.2 + 0.0349412343702 0.2947862647153 8.02155 + 0.0135274290194 0.3030666518012 8.24687 0.2 0.2 Iteration 11 using 24 trial vectors - 0.0454532559360 0.2901289993192 7.89482 - 0.0169740128095 0.3023061057857 8.22617 1.6 2.2 + 0.0454532559359 0.2901289993191 7.89482 + 0.0169740128095 0.3023061057857 8.22617 0.2 0.3 Iteration 12 using 26 trial vectors - 0.0327160269959 0.2868005382782 7.80424 - 0.0147945744486 0.3016919495416 8.20946 1.2 2.0 + 0.0327160269956 0.2868005382781 7.80424 + 0.0147945744486 0.3016919495416 8.20946 0.1 0.2 Iteration 13 using 28 trial vectors - 0.0237432262843 0.2846522613398 7.74579 - 0.0125218053111 0.3013311523299 8.19964 1.5 2.3 + 0.0237432262841 0.2846522613398 7.74579 + 0.0125218053110 0.3013311523299 8.19964 0.1 0.2 Iteration 14 using 30 trial vectors - 0.0134924386844 0.2839102995023 7.72560 - 0.0077877293100 0.3010723901814 8.19260 1.0 1.4 + 0.0134924386843 0.2839102995023 7.72560 + 0.0077877293100 0.3010723901814 8.19260 0.1 0.2 Iteration 15 using 32 trial vectors - 0.0084072469244 0.2837630836936 7.72159 - 0.0051081344982 0.3009557716911 8.18943 1.2 2.2 + 0.0084072469243 0.2837630836935 7.72159 + 0.0051081344981 0.3009557716911 8.18943 0.1 0.2 Iteration 16 using 34 trial vectors - 0.0054289759668 0.2836483084323 7.71847 - 0.0034364590683 0.3008868020752 8.18755 1.6 2.8 + 0.0054289759667 0.2836483084323 7.71847 + 0.0034364590683 0.3008868020752 8.18755 0.1 0.2 Iteration 17 using 36 trial vectors 0.0048046323731 0.2836074460115 7.71735 - 0.0034053063486 0.3008825065267 8.18743 1.3 1.7 + 0.0034053063486 0.3008825065267 8.18743 0.2 0.2 Iteration 18 using 38 trial vectors 0.0032986369280 0.2835764733347 7.71651 - 0.0028844339059 0.3008945210539 8.18776 1.8 2.4 + 0.0028844339059 0.3008945210539 8.18776 0.1 0.2 Iteration 19 using 40 trial vectors 0.0018299387571 0.2835627480793 7.71614 - 0.0018936025162 0.3008799288042 8.18736 1.8 2.9 + 0.0018936025162 0.3008799288042 8.18736 0.2 0.2 Iteration 20 using 42 trial vectors - 0.0007583602861 0.2835595421419 7.71605 - 0.0008811880554 0.3008650916091 8.18696 1.8 2.6 + 0.0007583602859 0.2835595421419 7.71605 + 0.0008811880552 0.3008650916091 8.18696 0.2 0.3 Iteration 21 using 44 trial vectors - 0.0003144954097 0.2835568057962 7.71598 - 0.0003983421518 0.3008687397086 8.18706 1.3 1.8 + 0.0003144954094 0.2835568057962 7.71598 + 0.0003983421515 0.3008687397086 8.18706 0.2 0.2 Iteration 22 using 46 trial vectors - 0.0001706676908 0.2835567387898 7.71597 - 0.0002354289418 0.3008713941286 8.18713 1.6 1.9 + 0.0001706676906 0.2835567387897 7.71597 + 0.0002354289416 0.3008713941285 8.18713 0.3 0.4 Iteration 23 using 48 trial vectors - 0.0000703868468 0.2835569581157 7.71598 - 0.0001047388076 0.3008712532338 8.18713 1.6 2.9 + 0.0000703868470 0.2835569581156 7.71598 + 0.0001047388080 0.3008712532337 8.18713 0.2 0.3 Iteration 24 using 50 trial vectors - 0.0000274664249 0.2835566458065 7.71597 - 0.0000428821831 0.3008707638963 8.18711 1.1 1.5 + 0.0000274664234 0.2835566458063 7.71597 + 0.0000428821808 0.3008707638961 8.18711 0.2 0.3 Iteration 25 using 52 trial vectors - 0.0000108108849 0.2835564300651 7.71597 - 0.0000172538734 0.3008708006966 8.18711 1.4 1.9 + 0.0000108108801 0.2835564300647 7.71597 + 0.0000172538646 0.3008708006957 8.18711 0.2 0.3 Iteration 26 using 54 trial vectors - 0.0000042099651 0.2835564234833 7.71597 - 0.0000072091959 0.3008708154613 8.18711 1.5 1.7 + 0.0000042099656 0.2835564234824 7.71597 + 0.0000072091987 0.3008708154593 8.18711 0.2 0.3 Iteration 27 using 56 trial vectors - 0.0000016616635 0.2835564454701 7.71597 - 0.0000030117700 0.3008708389319 8.18712 1.3 2.0 + 0.0000016616796 0.2835564454680 7.71597 + 0.0000030118551 0.3008708389278 8.18712 0.3 0.3 Iteration 28 using 58 trial vectors - 0.0000007264682 0.2835564517422 7.71597 - 0.0000014115168 0.3008708289332 8.18712 1.5 2.1 + 0.0000007264492 0.2835564517336 7.71597 + 0.0000014123255 0.3008708289254 8.18712 0.2 0.3 Iteration 29 using 59 trial vectors - 0.0000003163723 0.2835564472769 7.71597 - 0.0000006227513 0.3008708287135 8.18712 0.8 1.0 + 0.0000003175373 0.2835564472470 7.71597 + 0.0000006300789 0.3008708286921 8.18712 0.1 0.2 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.283556447247013 + / eV = 7.715966802747220 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 6a1 (alpha) --- 3a1 (alpha) -0.2868878852 - 10a1 (alpha) --- 3a1 (alpha) 0.1980320605 - 6a1 (beta ) --- 3a1 (beta ) 0.7526333133 - 10a1 (beta ) --- 3a1 (beta ) -0.3918695828 - 16a1 (beta ) --- 3a1 (beta ) 0.1219884938 - 19a1 (beta ) --- 3a1 (beta ) -0.1220670339 + 6a1 (alpha) --- 3a1 (alpha) -0.2868878865 + 10a1 (alpha) --- 3a1 (alpha) 0.1980320614 + 6a1 (beta ) --- 3a1 (beta ) 0.7526333126 + 10a1 (beta ) --- 3a1 (beta ) -0.3918695833 + 16a1 (beta ) --- 3a1 (beta ) 0.1219884937 + 19a1 (beta ) --- 3a1 (beta ) -0.1220670336 Doubles contributions - 6a1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1375421239 + 6a1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1375421245 + ------------------ + + Excited state root 2 + Excitation energy / hartree = 0.300870828692133 + / eV = 8.187115294476868 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 6a1 (alpha) --- 3a1 (alpha) 0.5504553872 - 10a1 (alpha) --- 3a1 (alpha) -0.2737267409 - 8b2 (alpha) --- 4b2 (alpha) 0.5778494640 - 17b2 (alpha) --- 4b2 (alpha) 0.1057451640 - 6a1 (beta ) --- 3a1 (beta ) 0.3023467475 + 6a1 (alpha) --- 3a1 (alpha) -0.5504553714 + 10a1 (alpha) --- 3a1 (alpha) 0.2737267315 + 8b2 (alpha) --- 4b2 (alpha) -0.5778494937 + 17b2 (alpha) --- 4b2 (alpha) -0.1057451673 + 6a1 (beta ) --- 3a1 (beta ) -0.3023467334 Doubles contributions - 6a1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.2122156898 - 10a1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1027968499 - R0: 5.128003519259989E-003 + 6a1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.2122156820 + 10a1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1027968445 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.005128 -CR-EOMCCSD(T) Intermediates cpu wall time 0.8 0.9 +CR-EOMCCSD(T) Intermediates cpu wall time 0.2 0.2 cr_N i1_1 nr of boxes 20 cr_N i1_2 nr of boxes 155 creom_N i2_1 nr of boxes 20 @@ -1017,14 +1011,15 @@ CR-EOMCCSD(T) Intermediates cpu wall time 0.8 0.9 creom_N i2_4 nr of boxes 155 -CR-EOMCCSD(T) triples loop cpu wall 0.3 0.3 +CR-EOMCCSD(T) triples loop cpu wall 0.1 0.1 - CR-EOMCCSD(T) total energy / hartree = -38.105219144130572 + CR-EOMCCSD(T) total energy / hartree = -38.105219144165893 CR-EOMCCSD(T) excitation energy (eV) = 7.63154 - R0: 8.361723942868856E-003 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = -0.008362 -CR-EOMCCSD(T) Intermediates cpu wall time 0.8 1.0 +CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.2 cr_N i1_1 nr of boxes 20 cr_N i1_2 nr of boxes 155 creom_N i2_1 nr of boxes 20 @@ -1033,9 +1028,9 @@ CR-EOMCCSD(T) Intermediates cpu wall time 0.8 1.0 creom_N i2_4 nr of boxes 155 -CR-EOMCCSD(T) triples loop cpu wall 0.3 0.3 +CR-EOMCCSD(T) triples loop cpu wall 0.0 0.1 - CR-EOMCCSD(T) total energy / hartree = -38.088716756240622 + CR-EOMCCSD(T) total energy / hartree = -38.088716756078270 CR-EOMCCSD(T) excitation energy (eV) = 8.08059 @@ -1059,144 +1054,157 @@ CR-EOMCCSD(T) triples loop cpu wall 0.3 0.3 Iteration 1 using 2 trial vectors 0.3220745802194 0.0807949978261 2.19854 - 0.2688888117055 0.3866108023273 10.52022 0.5 0.6 + 0.2688888117055 0.3866108023273 10.52022 0.1 0.1 Iteration 2 using 4 trial vectors 0.0844761480357 0.0057938409524 0.15766 - 0.0699446433259 0.3129363058294 8.51543 0.4 0.5 + 0.0699446433259 0.3129363058294 8.51543 0.1 0.1 Iteration 3 using 6 trial vectors 0.0321520671524 0.0011224715983 0.03054 - 0.0305999370384 0.3062027308266 8.33220 0.3 0.6 + 0.0305999370384 0.3062027308266 8.33220 0.1 0.1 Iteration 4 using 8 trial vectors 0.0116383766583 0.0003816855893 0.01039 - 0.0138709027612 0.3049093393012 8.29701 0.5 0.8 + 0.0138709027612 0.3049093393011 8.29701 0.1 0.1 Iteration 5 using 10 trial vectors 0.0047676688164 0.0002200304811 0.00599 - 0.0078100127175 0.3045521338999 8.28729 0.7 1.2 + 0.0078100127175 0.3045521338999 8.28729 0.1 0.1 Iteration 6 using 12 trial vectors 0.0019816142156 0.0001728701339 0.00470 - 0.0051524731812 0.3044762069787 8.28522 0.6 0.8 + 0.0051524731812 0.3044762069787 8.28522 0.1 0.1 Iteration 7 using 14 trial vectors 0.0007046635201 0.0001677378237 0.00456 - 0.0025502081237 0.3044201927306 8.28370 0.5 0.7 + 0.0025502081237 0.3044201927306 8.28370 0.1 0.1 Iteration 8 using 16 trial vectors 0.0002142580484 0.0001717303317 0.00467 - 0.0011246319831 0.3043983567071 8.28310 0.4 0.6 + 0.0011246319831 0.3043983567071 8.28310 0.1 0.1 Iteration 9 using 18 trial vectors 0.0000691697873 0.0001714496831 0.00467 - 0.0006655551333 0.3044011890853 8.28318 0.6 0.8 + 0.0006655551333 0.3044011890853 8.28318 0.1 0.2 Iteration 10 using 20 trial vectors 0.0000218879764 0.0001710048046 0.00465 - 0.0004390575626 0.3044050048979 8.28329 0.6 0.8 + 0.0004390575626 0.3044050048979 8.28329 0.1 0.1 Iteration 11 using 22 trial vectors 0.0000072591550 0.0001709040310 0.00465 - 0.0002458550957 0.3044029262822 8.28323 0.5 0.9 + 0.0002458550957 0.3044029262822 8.28323 0.1 0.1 Iteration 12 using 24 trial vectors 0.0000024691405 0.0001709085349 0.00465 - 0.0001454641584 0.3044030223793 8.28323 0.4 1.0 + 0.0001454641584 0.3044030223793 8.28323 0.1 0.1 Iteration 13 using 26 trial vectors 0.0000008428502 0.0001709126277 0.00465 - 0.0000984446010 0.3044039946709 8.28326 0.6 0.9 + 0.0000984446010 0.3044039946709 8.28326 0.1 0.1 Iteration 14 using 27 trial vectors 0.0000008383964 0.0001709123347 0.00465 - 0.0000908901222 0.3044036870696 8.28325 0.5 1.0 + 0.0000908901222 0.3044036870696 8.28325 0.1 0.1 Iteration 15 using 28 trial vectors 0.0000008378846 0.0001709123653 0.00465 - 0.0000711423252 0.3044033154819 8.28324 0.7 1.0 + 0.0000711423252 0.3044033154819 8.28324 0.1 0.2 Iteration 16 using 29 trial vectors 0.0000008372295 0.0001709122887 0.00465 - 0.0000415754998 0.3044037007849 8.28325 0.3 0.6 + 0.0000415754998 0.3044037007849 8.28325 0.1 0.1 Iteration 17 using 30 trial vectors 0.0000008350919 0.0001709124864 0.00465 - 0.0000334471725 0.3044036595267 8.28325 0.4 0.7 + 0.0000334471725 0.3044036595267 8.28325 0.1 0.1 Iteration 18 using 31 trial vectors 0.0000008334992 0.0001709123509 0.00465 - 0.0000224563615 0.3044034869507 8.28324 0.4 0.5 + 0.0000224563615 0.3044034869507 8.28324 0.1 0.1 Iteration 19 using 32 trial vectors 0.0000008359340 0.0001709123865 0.00465 - 0.0000141591213 0.3044035582893 8.28325 0.5 0.7 + 0.0000141591213 0.3044035582893 8.28325 0.1 0.1 Iteration 20 using 33 trial vectors 0.0000008302790 0.0001709125494 0.00465 - 0.0000110247991 0.3044036121044 8.28325 0.4 0.6 + 0.0000110247991 0.3044036121044 8.28325 0.1 0.1 Iteration 21 using 34 trial vectors 0.0000008230549 0.0001709126313 0.00465 - 0.0000060476756 0.3044035572387 8.28325 0.3 0.6 + 0.0000060476756 0.3044035572387 8.28325 0.1 0.1 Iteration 22 using 35 trial vectors 0.0000008230851 0.0001709126453 0.00465 - 0.0000030001004 0.3044035503867 8.28325 0.5 0.6 + 0.0000030001004 0.3044035503867 8.28325 0.1 0.1 Iteration 23 using 36 trial vectors 0.0000008257098 0.0001709127747 0.00465 - 0.0000015845920 0.3044035577309 8.28325 0.5 0.7 + 0.0000015845920 0.3044035577309 8.28325 0.1 0.1 Iteration 24 using 37 trial vectors 0.0000008229158 0.0001709128460 0.00465 - 0.0000009091436 0.3044035597918 8.28325 0.4 0.6 + 0.0000009091436 0.3044035597918 8.28325 0.0 0.1 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.000170912845957 + / eV = 0.004650777149916 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 5b1 (alpha) --- 4b2 (alpha) 0.8271031575 - 9b1 (alpha) --- 4b2 (alpha) -0.4768814355 - 18b1 (alpha) --- 4b2 (alpha) -0.1090711493 - 22b1 (alpha) --- 4b2 (alpha) -0.1624538933 + 5b1 (alpha) --- 4b2 (alpha) -0.8271031575 + 9b1 (alpha) --- 4b2 (alpha) 0.4768814355 + 18b1 (alpha) --- 4b2 (alpha) 0.1090711493 + 22b1 (alpha) --- 4b2 (alpha) 0.1624538933 Doubles contributions + ------------------ + + Excited state root 2 + Excitation energy / hartree = 0.304403559791822 + / eV = 8.283245839745300 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 5b1 (alpha) --- 4b2 (alpha) 0.4985007370 - 9b1 (alpha) --- 4b2 (alpha) 0.7859129462 - 18b1 (alpha) --- 4b2 (alpha) 0.1723201185 - 22b1 (alpha) --- 4b2 (alpha) 0.1531006069 + 5b1 (alpha) --- 4b2 (alpha) -0.4985007370 + 9b1 (alpha) --- 4b2 (alpha) -0.7859129462 + 18b1 (alpha) --- 4b2 (alpha) -0.1723201185 + 22b1 (alpha) --- 4b2 (alpha) -0.1531006069 Doubles contributions - R0: 0.000000000000000E+000 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.4 0.6 +CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 creom_N i2_1 nr of boxes 13 creom_N i2_2 nr of boxes 147 creom_N i2_3 nr of boxes 20 creom_N i2_4 nr of boxes 155 -CR-EOMCCSD(T) triples loop cpu wall 0.1 0.2 +CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.387277231188150 + CR-EOMCCSD(T) total energy / hartree = -38.387277231188186 CR-EOMCCSD(T) excitation energy (eV) = -0.04366 - R0: 0.000000000000000E+000 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.4 0.7 +CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 creom_N i2_1 nr of boxes 13 creom_N i2_2 nr of boxes 147 creom_N i2_3 nr of boxes 20 creom_N i2_4 nr of boxes 155 -CR-EOMCCSD(T) triples loop cpu wall 0.1 0.2 +CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.083014216884912 + CR-EOMCCSD(T) total energy / hartree = -38.083014216884948 CR-EOMCCSD(T) excitation energy (eV) = 8.23576 @@ -1220,81 +1228,92 @@ CR-EOMCCSD(T) triples loop cpu wall 0.1 0.2 Iteration 1 using 5 trial vectors 0.2880052614464 0.1579511358970 4.29807 - 0.3038632023256 0.2231822949479 6.07310 1.3 1.9 + 0.3038632023256 0.2231822949479 6.07310 0.1 0.2 Iteration 2 using 7 trial vectors 0.1379405998595 0.0579919318239 1.57804 - 0.0993655385078 0.1459262078795 3.97086 0.7 0.7 + 0.0993655385078 0.1459262078795 3.97086 0.1 0.1 Iteration 3 using 9 trial vectors 0.0551125182132 0.0363270122986 0.98851 - 0.0757740120006 0.1294255857094 3.52185 0.3 0.5 + 0.0757740120006 0.1294255857094 3.52185 0.1 0.1 Iteration 4 using 11 trial vectors 0.0186749149277 0.0336732848279 0.91630 - 0.0518111274750 0.1218841958156 3.31664 0.5 0.6 + 0.0518111274750 0.1218841958156 3.31664 0.1 0.1 Iteration 5 using 13 trial vectors 0.0063942550296 0.0333866568969 0.90850 - 0.0275502105821 0.1190881637314 3.24056 0.6 0.9 + 0.0275502105821 0.1190881637314 3.24056 0.1 0.1 Iteration 6 using 15 trial vectors 0.0024321868273 0.0333687281976 0.90801 - 0.0135051748305 0.1183637437466 3.22084 1.2 1.4 + 0.0135051748305 0.1183637437466 3.22084 0.1 0.1 Iteration 7 using 17 trial vectors 0.0008714042107 0.0333727340760 0.90812 - 0.0058517216021 0.1181870317983 3.21603 0.9 1.5 + 0.0058517216021 0.1181870317983 3.21603 0.2 0.2 Iteration 8 using 19 trial vectors 0.0002762914924 0.0333746182064 0.90817 - 0.0022075938295 0.1181583601336 3.21525 1.4 1.9 + 0.0022075938295 0.1181583601336 3.21525 0.1 0.2 Iteration 9 using 21 trial vectors 0.0000924228132 0.0333752679097 0.90819 - 0.0007457232125 0.1181476547874 3.21496 1.0 1.7 + 0.0007457232125 0.1181476547874 3.21496 0.1 0.1 Iteration 10 using 23 trial vectors 0.0000318781418 0.0333753505433 0.90819 - 0.0002831510638 0.1181434728833 3.21485 0.6 1.2 + 0.0002831510638 0.1181434728833 3.21485 0.1 0.1 Iteration 11 using 25 trial vectors 0.0000101987631 0.0333753142000 0.90819 - 0.0001054506400 0.1181436493180 3.21485 1.1 1.2 + 0.0001054506400 0.1181436493180 3.21485 0.1 0.1 Iteration 12 using 27 trial vectors 0.0000030800807 0.0333753248824 0.90819 - 0.0000354965866 0.1181442786136 3.21487 1.0 1.3 + 0.0000354965866 0.1181442786136 3.21487 0.1 0.1 Iteration 13 using 29 trial vectors 0.0000010219330 0.0333753342438 0.90819 - 0.0000126198026 0.1181444135914 3.21487 0.6 1.2 + 0.0000126198026 0.1181444135914 3.21487 0.1 0.1 Iteration 14 using 31 trial vectors 0.0000003219822 0.0333753361695 0.90819 - 0.0000045122265 0.1181444159554 3.21487 1.0 1.3 + 0.0000045122265 0.1181444159554 3.21487 0.1 0.1 Iteration 15 using 32 trial vectors 0.0000002702447 0.0333753353445 0.90819 - 0.0000014332345 0.1181444195161 3.21487 0.9 1.5 + 0.0000014332345 0.1181444195161 3.21487 0.1 0.1 Iteration 16 using 33 trial vectors 0.0000002684233 0.0333753352520 0.90819 - 0.0000004601410 0.1181444223884 3.21487 0.7 0.8 + 0.0000004601410 0.1181444223884 3.21487 0.1 0.1 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.033375335252001 + / eV = 0.908189467512479 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 5b1 (alpha) --- 3a1 (alpha) -0.5431071203 - 9b1 (alpha) --- 3a1 (alpha) 0.3214925048 - 22b1 (alpha) --- 3a1 (alpha) 0.1047154575 - 5b1 (beta ) --- 3a1 (beta ) 0.5326614868 - 9b1 (beta ) --- 3a1 (beta ) -0.3103903550 + 5b1 (alpha) --- 3a1 (alpha) 0.5431071203 + 9b1 (alpha) --- 3a1 (alpha) -0.3214925048 + 22b1 (alpha) --- 3a1 (alpha) -0.1047154575 + 5b1 (beta ) --- 3a1 (beta ) -0.5326614868 + 9b1 (beta ) --- 3a1 (beta ) 0.3103903550 Doubles contributions - 5b1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.3123331550 - 9b1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1880654816 + 5b1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.3123331550 + 9b1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1880654816 + ------------------ + + Excited state root 2 + Excitation energy / hartree = 0.118144422388413 + / eV = 3.214874674616813 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions 5b1 (alpha) --- 3a1 (alpha) -0.5616583170 @@ -1304,23 +1323,10 @@ CR-EOMCCSD(T) triples loop cpu wall 0.1 0.2 Doubles contributions 5b1 (alpha) 4b2 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1230790808 - R0: 0.000000000000000E+000 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.7 1.0 - creom_N i2_1 nr of boxes 13 - creom_N i2_2 nr of boxes 147 - creom_N i2_3 nr of boxes 20 - creom_N i2_4 nr of boxes 155 - - -CR-EOMCCSD(T) triples loop cpu wall 0.3 0.4 - - CR-EOMCCSD(T) total energy / hartree = -38.356829021979330 - CR-EOMCCSD(T) excitation energy (eV) = 0.78488 - - R0: 0.000000000000000E+000 - -CR-EOMCCSD(T) Intermediates cpu wall time 0.3 0.4 +CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 creom_N i2_1 nr of boxes 13 creom_N i2_2 nr of boxes 147 creom_N i2_3 nr of boxes 20 @@ -1329,7 +1335,22 @@ CR-EOMCCSD(T) Intermediates cpu wall time 0.3 0.4 CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.269729710579931 + CR-EOMCCSD(T) total energy / hartree = -38.356829021979365 + CR-EOMCCSD(T) excitation energy (eV) = 0.78488 + +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 + +CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 + creom_N i2_1 nr of boxes 13 + creom_N i2_2 nr of boxes 147 + creom_N i2_3 nr of boxes 20 + creom_N i2_4 nr of boxes 155 + + +CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 + + CR-EOMCCSD(T) total energy / hartree = -38.269729710579966 CR-EOMCCSD(T) excitation energy (eV) = 3.15497 @@ -1352,90 +1373,95 @@ CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 -------------------------------------------------------------- Iteration 1 using 3 trial vectors - 0.2881703340639 0.3364392092253 9.15498 + 0.2881703340639 0.3364392092252 9.15498 0.2815549670884 0.3840868664076 10.45154 0.1 0.1 Iteration 2 using 5 trial vectors - 0.0912228965724 0.2574042810630 7.00433 + 0.0912228965723 0.2574042810629 7.00433 0.0716118588105 0.3144279488704 8.55602 0.1 0.1 Iteration 3 using 7 trial vectors - 0.0560348189838 0.2409922247841 6.55773 + 0.0560348189837 0.2409922247841 6.55773 0.0434811051946 0.3050527175666 8.30091 0.1 0.1 Iteration 4 using 9 trial vectors - 0.0284036291081 0.2361185686327 6.42512 - 0.1195391950890 0.2937258114033 7.99269 0.1 0.1 + 0.0284036291082 0.2361185686327 6.42512 + 0.1195391950892 0.2937258114032 7.99269 0.1 0.1 Iteration 5 using 11 trial vectors - 0.1860476960227 0.1660396207999 4.51817 + 0.1860476960226 0.1660396207999 4.51817 0.0143085648684 0.2357062919178 6.41390 0.1 0.1 Iteration 6 using 13 trial vectors 0.0713579494770 0.1339591626388 3.64522 - 0.0088397600296 0.2354796153371 6.40773 0.1 0.1 + 0.0088397600296 0.2354796153371 6.40773 0.1 0.2 Iteration 7 using 15 trial vectors 0.0447626836716 0.1284216478460 3.49453 - 0.0146280239686 0.2353418763039 6.40398 0.1 0.1 + 0.0146280239686 0.2353418763039 6.40398 0.2 0.2 Iteration 8 using 17 trial vectors - 0.0380931640186 0.1237013333744 3.36609 - 0.1553447706978 0.2205134449926 6.00048 0.1 0.1 + 0.0380931640187 0.1237013333744 3.36609 + 0.1553447706979 0.2205134449926 6.00048 0.1 0.1 Iteration 9 using 19 trial vectors - 0.0180979769443 0.1218168772735 3.31481 - 0.0632672193870 0.1960821762122 5.33567 0.7 0.8 + 0.0180979769443 0.1218168772736 3.31481 + 0.0632672193870 0.1960821762122 5.33567 0.1 0.1 Iteration 10 using 21 trial vectors 0.0061783058636 0.1214640566003 3.30521 - 0.0240313919646 0.1916990091628 5.21640 0.3 0.9 + 0.0240313919646 0.1916990091628 5.21640 0.1 0.1 Iteration 11 using 23 trial vectors 0.0021775919554 0.1214235805337 3.30411 - 0.0096250550952 0.1911621538503 5.20179 0.7 1.1 + 0.0096250550952 0.1911621538503 5.20179 0.1 0.1 Iteration 12 using 25 trial vectors 0.0007035792407 0.1214129727989 3.30382 - 0.0035174614842 0.1910737943016 5.19938 0.7 1.5 + 0.0035174614842 0.1910737943016 5.19938 0.1 0.2 Iteration 13 using 27 trial vectors 0.0002281339233 0.1214102463788 3.30374 - 0.0014191119630 0.1910482454540 5.19869 0.6 0.8 + 0.0014191119630 0.1910482454540 5.19869 0.1 0.2 Iteration 14 using 29 trial vectors 0.0000773695572 0.1214103973355 3.30375 - 0.0005946388044 0.1910427195370 5.19854 0.6 1.0 + 0.0005946388044 0.1910427195369 5.19854 0.1 0.2 Iteration 15 using 31 trial vectors 0.0000271827583 0.1214104797275 3.30375 - 0.0002389433679 0.1910420851041 5.19852 0.7 0.9 + 0.0002389433679 0.1910420851041 5.19852 0.1 0.2 Iteration 16 using 33 trial vectors 0.0000089405732 0.1214104891595 3.30375 - 0.0000837852158 0.1910416145217 5.19851 1.0 1.3 + 0.0000837852158 0.1910416145217 5.19851 0.1 0.2 Iteration 17 using 35 trial vectors 0.0000030790811 0.1214105111988 3.30375 - 0.0000281353454 0.1910415668397 5.19851 1.0 1.2 + 0.0000281353454 0.1910415668397 5.19851 0.1 0.2 Iteration 18 using 37 trial vectors 0.0000009886239 0.1214105158479 3.30375 - 0.0000092684515 0.1910414917878 5.19851 0.5 1.1 + 0.0000092684515 0.1910414917878 5.19851 0.1 0.2 Iteration 19 using 38 trial vectors 0.0000006961105 0.1214105150622 3.30375 - 0.0000034250933 0.1910414571825 5.19850 0.6 0.9 + 0.0000034250933 0.1910414571825 5.19850 0.1 0.1 Iteration 20 using 39 trial vectors 0.0000006642648 0.1214105144691 3.30375 - 0.0000015263972 0.1910414582635 5.19850 0.9 1.4 + 0.0000015263972 0.1910414582635 5.19850 0.1 0.1 Iteration 21 using 40 trial vectors 0.0000006572557 0.1214105144483 3.30375 - 0.0000006332139 0.1910414637321 5.19850 0.4 0.6 + 0.0000006332139 0.1910414637321 5.19850 0.2 0.3 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.121410514448318 + / eV = 3.303749599357950 largest EOMCCSD amplitudes: R1 and R2 Singles contributions @@ -1445,50 +1471,55 @@ CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 5b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.2271046257 5b1 (alpha) 9b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1296224222 9b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1369007614 + ------------------ + + Excited state root 2 + Excitation energy / hartree = 0.191041463732061 + / eV = 5.198504941136884 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 4b2 (beta ) --- 3a1 (beta ) 0.3427941902 + 4b2 (beta ) --- 3a1 (beta ) -0.3427941902 Doubles contributions - 5b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.6872346855 - 5b1 (alpha) 9b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.3557514589 - 5b1 (alpha) 22b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1193322425 - 9b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.3880090871 - 9b1 (alpha) 9b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1739666600 - 22b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1382333092 - R0: 0.000000000000000E+000 + 5b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.6872346855 + 5b1 (alpha) 9b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.3557514589 + 5b1 (alpha) 22b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1193322425 + 9b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.3880090871 + 9b1 (alpha) 9b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) -0.1739666600 + 22b1 (alpha) 5b1 (beta ) --- 4b2 (alpha) 3a1 (beta ) 0.1382333092 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.6 1.0 +CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 creom_N i2_1 nr of boxes 19 creom_N i2_2 nr of boxes 151 creom_N i2_3 nr of boxes 20 creom_N i2_4 nr of boxes 155 -CR-EOMCCSD(T) triples loop cpu wall 0.1 0.2 +CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.267576521710154 + CR-EOMCCSD(T) total energy / hartree = -38.267576521710183 CR-EOMCCSD(T) excitation energy (eV) = 3.21357 - R0: 0.000000000000000E+000 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.5 0.6 +CR-EOMCCSD(T) Intermediates cpu wall time 0.1 0.1 creom_N i2_1 nr of boxes 19 creom_N i2_2 nr of boxes 151 creom_N i2_3 nr of boxes 20 creom_N i2_4 nr of boxes 155 -CR-EOMCCSD(T) triples loop cpu wall 0.1 0.1 +CR-EOMCCSD(T) triples loop cpu wall 0.0 0.0 - CR-EOMCCSD(T) total energy / hartree = -38.225564169007981 + CR-EOMCCSD(T) total energy / hartree = -38.225564169008010 CR-EOMCCSD(T) excitation energy (eV) = 4.35678 - Parallel integral file used 4 records with 0 large values - - - Task times cpu: 88.2s wall: 134.3s + Task times cpu: 13.5s wall: 17.3s NWChem Input Module @@ -1505,11 +1536,11 @@ CR-EOMCCSD(T) triples loop cpu wall 0.1 0.1 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 5.29e+04 5.29e+04 3.87e+05 5.22e+04 9.63e+04 0 0 3.00e+05 -number of processes/call 1.68e+00 1.08e+00 1.35e+00 0.00e+00 0.00e+00 -bytes total: 1.39e+09 2.33e+07 1.70e+08 0.00e+00 0.00e+00 2.40e+06 -bytes remote: 9.22e+08 1.51e+07 1.24e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 5927704 bytes +calls: 5.29e+04 5.29e+04 4.12e+05 5.31e+04 1.22e+05 0 0 3.88e+05 +number of processes/call -2.20e+13 1.55e+14 -4.50e+13 0.00e+00 0.00e+00 +bytes total: 7.53e+08 1.84e+07 1.17e+08 0.00e+00 0.00e+00 3.10e+06 +bytes remote: 3.75e+08 9.70e+06 7.60e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 7908736 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -1519,11 +1550,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 18 45 + maximum number of blocks 17 45 current total bytes 0 0 - maximum total bytes 1069128 22509912 - maximum total K-bytes 1070 22510 - maximum total M-bytes 2 23 + maximum total bytes 80152 22509912 + maximum total K-bytes 81 22510 + maximum total M-bytes 1 23 CITATION @@ -1544,19 +1575,20 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, 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, 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. 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, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 88.2s wall: 134.4s + Total times cpu: 13.5s wall: 17.3s diff --git a/QA/tests/tce_cr_eom_t_ozone/tce_cr_eom_t_ozone.out b/QA/tests/tce_cr_eom_t_ozone/tce_cr_eom_t_ozone.out index ecab053c22..1fbc9859c0 100644 --- a/QA/tests/tce_cr_eom_t_ozone/tce_cr_eom_t_ozone.out +++ b/QA/tests/tce_cr_eom_t_ozone/tce_cr_eom_t_ozone.out @@ -1,5 +1,5 @@ - argument 1 = tce_cr_eom_t_ozone.nw - + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_cr_eom_t_ozone/tce_cr_eom_t_ozone.nw + ============================== echo of input deck ============================== @@ -71,26 +71,26 @@ task tce energy - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2018 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 -------------- @@ -106,72 +106,76 @@ task tce energy Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/../bin/LINUX64/nwchem - date = Mon Oct 24 15:23:06 2011 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Thu Sep 26 23:17:10 2019 - compiled = Mon_Oct_24_13:55:12_2011 - source = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26 - nwchem branch = Development - input = tce_cr_eom_t_ozone.nw - prefix = tce_cr_eom_t_ozone. - data base = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_cr_eom_t_ozone.db - status = startup - nproc = 4 - time left = -1s + compiled = Thu_Sep_26_22:43:35_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem + nwchem branch = Development + nwchem revision = cd4eb9a3 + ga revision = 5.7.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_cr_eom_t_ozone/tce_cr_eom_t_ozone.nw + prefix = tce_cr_eom_t_ozone. + data base = ./tce_cr_eom_t_ozone.db + status = startup + nproc = 3 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 208704538 doubles = 1592.3 Mbytes + stack = 208704543 doubles = 1592.3 Mbytes + global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) + total = 834818169 doubles = 6369.2 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir - - - - + + 0 permanent = . + 0 scratch = . + + + + NWChem Input Module ------------------- - - - ncenter= 3 + + Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.83968078 - 2 O 8.0000 0.00000000 -2.04732244 -0.41984039 - 3 O 8.0000 0.00000000 2.04732244 -0.41984039 - + 2 O 8.0000 0.00000000 -2.04732243 -0.41984039 + 3 O 8.0000 0.00000000 2.04732243 -0.41984039 + Atomic Mass ----------- - + O 15.994910 - + Effective nuclear repulsion energy (a.u.) 68.8807220355 @@ -179,34 +183,34 @@ task tce energy ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.27200 2 Stretch 1 3 1.27200 3 Bend 2 1 3 116.80000 - - + + XYZ format geometry ------------------- 3 @@ -214,7 +218,7 @@ task tce energy O 0.00000000 0.00000000 0.44433996 O 0.00000000 -1.08339645 -0.22216998 O 0.00000000 1.08339645 -0.22216998 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -240,9 +244,6 @@ task tce energy - library name resolved from: environment - library file name is: - Basis "ao basis" -> "" (spherical) ----- O (Oxygen) @@ -254,31 +255,31 @@ task tce energy 1 S 3.64725260E+02 0.031157 1 S 1.03651790E+02 0.115596 1 S 3.39058050E+01 0.301552 - + 2 S 1.22874690E+01 0.444870 2 S 4.75680500E+00 0.243172 - + 3 S 1.00427100E+00 1.000000 - + 4 S 3.00686000E-01 1.000000 - + 5 S 9.00300000E-02 1.000000 - + 6 P 3.48564630E+01 0.015648 6 P 7.84313100E+00 0.098197 6 P 2.30624900E+00 0.307768 6 P 7.23164000E-01 0.492470 - + 7 P 2.14882000E-01 1.000000 - + 8 P 6.38500000E-02 1.000000 - + 9 D 2.30620000E+00 0.202700 9 D 7.23200000E-01 0.579100 - + 10 D 2.14900000E-01 0.785450 10 D 6.39000000E-02 0.533870 - + Summary of "ao basis" -> "" (spherical) @@ -290,8 +291,8 @@ task tce energy NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 72 @@ -301,7 +302,7 @@ task tce energy charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_cr_eom_t_ozone.movecs + output vectors = ./tce_cr_eom_t_ozone.movecs use symmetry = T symmetry adapt = T @@ -315,21 +316,21 @@ task tce energy Symmetry analysis of basis -------------------------- - + a1 29 a2 9 b1 12 b2 22 - + Forming initial guess at 0.1s - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -224.33629831 - + Non-variational initial energy ------------------------------ @@ -338,23 +339,23 @@ task tce energy 2-e energy = 153.198603 HOMO = -0.325374 LUMO = -0.166284 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 b2 6 a1 7 b2 8 a1 9 b1 10 a2 11 b2 12 a1 13 b1 14 b2 15 a1 16 a1 17 b1 18 a1 19 b2 20 a2 21 b1 22 a1 - + Starting SCF solution at 0.2s @@ -369,112 +370,100 @@ task tce energy ---------------------------------------------- - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_cr_eom_t_ozone.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 10 Max. records in file = 2319 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 6.375D+04 #integrals = 9.973D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -224.1518589385 1.89D+00 6.42D-01 0.5 - 2 -224.3121598851 4.03D-01 8.70D-02 0.5 - 3 -224.3273672684 2.13D-02 6.58D-03 0.5 - 4 -224.3274304257 1.63D-04 5.47D-05 0.6 - 5 -224.3274304292 5.24D-09 1.13D-09 0.8 - 6 -224.3274304292 9.54D-12 3.26D-12 0.9 + 1 -224.1518589384 1.89D+00 6.42D-01 0.3 + 2 -224.3121598850 4.03D-01 8.70D-02 0.4 + 3 -224.3273672716 2.13D-02 6.58D-03 0.8 + 4 -224.3274304256 1.63D-04 5.47D-05 1.5 + 5 -224.3274304291 5.11D-09 1.12D-09 2.7 + 6 -224.3274304291 9.89D-12 3.35D-12 3.5 Final RHF results ------------------ - Total SCF energy = -224.327430429190 - One-electron energy = -445.079396986099 - Two-electron energy = 151.871244521425 + Total SCF energy = -224.327430429132 + One-electron energy = -445.079396985322 + Two-electron energy = 151.871244520708 Nuclear repulsion energy = 68.880722035483 - Time for solution = 0.7s - + Time for solution = 3.4s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 b2 6 a1 7 a1 8 b2 9 b1 10 b2 11 a1 12 a2 13 b1 14 b2 15 a1 16 a1 17 b1 18 a1 19 b2 20 a2 21 b1 22 a1 - + Final eigenvalues ----------------- 1 - 1 -20.9188 - 2 -20.7104 - 3 -20.7103 - 4 -1.7576 - 5 -1.4376 - 6 -1.0960 - 7 -0.8365 - 8 -0.8045 - 9 -0.7857 - 10 -0.5660 - 11 -0.5551 - 12 -0.4901 - 13 -0.0495 - 14 0.1106 - 15 0.1132 - 16 0.1336 - 17 0.1606 - 18 0.1960 - 19 0.2041 - 20 0.2118 - 21 0.2210 - 22 0.2576 - + 1 -20.9188 + 2 -20.7104 + 3 -20.7103 + 4 -1.7576 + 5 -1.4376 + 6 -1.0960 + 7 -0.8365 + 8 -0.8045 + 9 -0.7857 + 10 -0.5660 + 11 -0.5551 + 12 -0.4901 + 13 -0.0495 + 14 0.1106 + 15 0.1132 + 16 0.1336 + 17 0.1606 + 18 0.1960 + 19 0.2041 + 20 0.2118 + 21 0.2210 + 22 0.2576 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 3 Occ=2.000000D+00 E=-2.071030D+01 Symmetry=a1 - MO Center= -4.0D-19, 6.4D-16, -2.2D-01, r^2= 1.2D+00 + MO Center= -1.7D-35, 8.5D-15, -2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.469350 2 O s 50 0.469350 3 O s 25 0.296450 2 O s 49 0.296450 3 O s - + Vector 4 Occ=2.000000D+00 E=-1.757565D+00 Symmetry=a1 - MO Center= 4.4D-32, 1.8D-17, 1.5D-01, r^2= 6.8D-01 + MO Center= 8.7D-16, -1.4D-15, 1.5D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.420706 1 O s 4 0.375674 1 O s 27 0.208910 2 O s 51 0.208910 3 O s 2 -0.199503 1 O s 28 0.163760 2 O s 52 0.163760 3 O s - + Vector 5 Occ=2.000000D+00 E=-1.437565D+00 Symmetry=b2 - MO Center= 8.4D-16, -6.7D-15, -2.0D-02, r^2= 1.2D+00 + MO Center= -1.1D-30, -1.5D-15, -2.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.350477 2 O s 52 0.350477 3 O s 27 -0.337378 2 O s 51 0.337378 3 O s 7 0.318777 1 O py 26 0.162850 2 O s 50 -0.162850 3 O s - + Vector 6 Occ=2.000000D+00 E=-1.096031D+00 Symmetry=a1 - MO Center= 1.5D-15, 6.8D-15, 3.7D-02, r^2= 1.6D+00 + MO Center= -5.8D-31, -4.2D-16, 3.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.434830 1 O s 28 -0.357885 2 O s @@ -482,17 +471,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.305484 2 O s 51 -0.305484 3 O s 8 0.223794 1 O pz 2 -0.159086 1 O s 5 0.151327 1 O s - + Vector 7 Occ=2.000000D+00 E=-8.364700D-01 Symmetry=a1 - MO Center= -5.4D-30, -1.7D-15, 2.0D-01, r^2= 1.4D+00 + MO Center= 3.8D-15, 5.5D-14, 2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.557273 1 O pz 31 -0.302049 2 O py 55 0.302049 3 O py 11 0.232326 1 O pz 28 0.179971 2 O s 52 0.179971 3 O s - + Vector 8 Occ=2.000000D+00 E=-8.044974D-01 Symmetry=b2 - MO Center= -1.6D-30, 2.4D-15, -1.6D-01, r^2= 1.6D+00 + MO Center= -2.8D-16, -3.3D-14, -1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.476058 1 O py 28 0.278666 2 O s @@ -500,40 +489,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 56 0.279803 3 O pz 31 -0.223425 2 O py 55 -0.223425 3 O py 10 0.186201 1 O py 27 0.182248 2 O s 51 -0.182248 3 O s - + Vector 9 Occ=2.000000D+00 E=-7.856812D-01 Symmetry=b1 - MO Center= -5.2D-15, 1.8D-16, 1.7D-01, r^2= 1.0D+00 + MO Center= -3.5D-15, -1.2D-17, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.566944 1 O px 30 0.302266 2 O px 54 0.302266 3 O px 9 0.232434 1 O px - + Vector 10 Occ=2.000000D+00 E=-5.659631D-01 Symmetry=b2 - MO Center= -1.8D-16, -2.5D-13, -1.6D-01, r^2= 1.8D+00 + MO Center= -1.1D-15, -1.9D-13, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.399854 2 O pz 56 -0.399854 3 O pz - 31 -0.395269 2 O py 55 -0.395269 3 O py - 34 -0.195270 2 O py 58 -0.195270 3 O py - 35 0.185466 2 O pz 59 -0.185466 3 O pz - + 32 -0.399854 2 O pz 56 0.399854 3 O pz + 31 0.395269 2 O py 55 0.395269 3 O py + 34 0.195270 2 O py 58 0.195270 3 O py + 35 -0.185466 2 O pz 59 0.185466 3 O pz + Vector 11 Occ=2.000000D+00 E=-5.550580D-01 Symmetry=a1 - MO Center= 2.5D-15, 1.9D-14, -1.1D-01, r^2= 1.6D+00 + MO Center= -4.6D-16, 1.2D-14, -1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.494388 2 O pz 56 0.494388 3 O pz 8 -0.373877 1 O pz 35 0.224913 2 O pz 59 0.224913 3 O pz 4 -0.151929 1 O s - + Vector 12 Occ=2.000000D+00 E=-4.901442D-01 Symmetry=a2 - MO Center= 1.7D-15, -7.4D-16, -1.9D-01, r^2= 1.8D+00 + MO Center= 1.2D-15, -1.3D-15, -1.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -0.522340 2 O px 54 0.522340 3 O px - 33 -0.275875 2 O px 57 0.275875 3 O px - + 30 0.522340 2 O px 54 -0.522340 3 O px + 33 0.275875 2 O px 57 -0.275875 3 O px + Vector 13 Occ=0.000000D+00 E=-4.949680D-02 Symmetry=b1 - MO Center= -8.8D-16, 8.7D-17, 1.3D-03, r^2= 1.8D+00 + MO Center= 4.1D-16, -1.4D-16, 1.3D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.546193 1 O px 30 -0.416683 2 O px @@ -541,29 +530,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.290120 2 O px 57 -0.290120 3 O px 12 0.238809 1 O px 36 -0.190344 2 O px 60 -0.190344 3 O px - + Vector 14 Occ=0.000000D+00 E= 1.105798D-01 Symmetry=b2 - MO Center= -1.8D-16, -3.2D-15, -2.2D-01, r^2= 1.2D+01 + MO Center= -1.4D-16, 9.8D-15, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 4.377919 2 O s 53 -4.377919 3 O s - 13 2.270593 1 O py 37 1.404025 2 O py + 13 2.270592 1 O py 37 1.404025 2 O py 61 1.404025 3 O py 10 1.339377 1 O py 38 0.736413 2 O pz 62 -0.736413 3 O pz 34 0.646061 2 O py 58 0.646061 3 O py - + Vector 15 Occ=0.000000D+00 E= 1.132051D-01 Symmetry=a1 - MO Center= -7.5D-17, -5.3D-15, 1.0D+00, r^2= 9.6D+00 + MO Center= -2.0D-17, -2.9D-15, 1.0D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.370703 1 O s 29 -3.684815 2 O s + 5 7.370702 1 O s 29 -3.684815 2 O s 53 -3.684815 3 O s 14 -1.867082 1 O pz 37 -1.170210 2 O py 61 1.170210 3 O py 38 -0.634202 2 O pz 62 -0.634202 3 O pz 11 -0.570728 1 O pz 4 0.548995 1 O s - + Vector 16 Occ=0.000000D+00 E= 1.335956D-01 Symmetry=a1 - MO Center= -7.2D-16, 2.1D-15, -3.4D-01, r^2= 9.7D+00 + MO Center= -5.4D-18, -1.8D-14, -3.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.162064 1 O s 14 1.699532 1 O pz @@ -571,17 +560,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.864871 2 O py 61 0.864871 3 O py 4 0.413784 1 O s 45 -0.281415 2 O d -1 69 0.281415 3 O d -1 11 -0.208875 1 O pz - + Vector 17 Occ=0.000000D+00 E= 1.605990D-01 Symmetry=b1 - MO Center= 1.3D-14, 2.4D-14, 1.1D-01, r^2= 7.3D+00 + MO Center= -4.3D-17, -1.1D-17, 1.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.459714 2 O px 60 0.459714 3 O px 12 0.452584 1 O px 33 -0.254528 2 O px 57 -0.254528 3 O px - + Vector 18 Occ=0.000000D+00 E= 1.960138D-01 Symmetry=a1 - MO Center= -8.5D-15, 1.8D-15, -6.4D-01, r^2= 8.4D+00 + MO Center= 2.7D-19, 1.3D-14, -6.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.183008 1 O pz 38 -0.841734 2 O pz @@ -589,9 +578,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 61 -0.765987 3 O py 5 -0.512991 1 O s 29 0.258291 2 O s 53 0.258291 3 O s 35 0.206444 2 O pz 59 0.206444 3 O pz - + Vector 19 Occ=0.000000D+00 E= 2.041025D-01 Symmetry=b2 - MO Center= -6.0D-17, -4.2D-15, -8.6D-02, r^2= 9.6D+00 + MO Center= -2.5D-17, 5.1D-16, -8.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.267885 2 O pz 62 -1.267885 3 O pz @@ -599,24 +588,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 -0.603251 1 O py 21 0.338857 1 O d -1 35 -0.275053 2 O pz 59 0.275053 3 O pz 10 -0.260728 1 O py 28 -0.201912 2 O s - + Vector 20 Occ=0.000000D+00 E= 2.118017D-01 Symmetry=a2 - MO Center= 8.5D-18, -2.3D-14, -2.1D-01, r^2= 9.6D+00 + MO Center= 5.0D-17, -5.3D-17, -2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.408684 2 O px 60 -1.408684 3 O px 33 -0.228647 2 O px 57 0.228647 3 O px - + Vector 21 Occ=0.000000D+00 E= 2.210118D-01 Symmetry=b1 - MO Center= -3.6D-18, 1.2D-15, 1.9D-01, r^2= 9.0D+00 + MO Center= -6.6D-17, 5.4D-17, 1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.420895 1 O px 36 -1.847455 2 O px 60 -1.847455 3 O px 9 -0.163308 1 O px 44 -0.155405 2 O d -2 68 0.155405 3 O d -2 - + Vector 22 Occ=0.000000D+00 E= 2.575905D-01 Symmetry=a1 - MO Center= -1.8D-15, -5.1D-13, 8.3D-02, r^2= 5.7D+00 + MO Center= -3.5D-16, -6.2D-14, 8.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.537295 1 O pz 5 1.516794 1 O s @@ -624,9 +613,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.940286 2 O pz 62 -0.940286 3 O pz 24 -0.409592 1 O d 2 4 0.320509 1 O s 28 0.264570 2 O s 52 0.264570 3 O s - + Vector 23 Occ=0.000000D+00 E= 2.637839D-01 Symmetry=b2 - MO Center= -4.4D-17, -2.2D-14, 5.7D-02, r^2= 1.1D+01 + MO Center= 2.0D-17, 2.1D-15, 5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.919665 1 O py 29 3.092892 2 O s @@ -634,48 +623,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 61 -1.966049 3 O py 38 1.884514 2 O pz 62 -1.884514 3 O pz 10 0.416380 1 O py 21 -0.342076 1 O d -1 34 0.312769 2 O py - + Vector 24 Occ=0.000000D+00 E= 3.058948D-01 Symmetry=a1 - MO Center= -2.6D-16, 3.3D-16, 1.3D-01, r^2= 4.4D+00 + MO Center= -5.8D-17, -2.6D-14, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.674805 1 O s 29 -3.635869 2 O s + 5 7.674804 1 O s 29 -3.635869 2 O s 53 -3.635869 3 O s 14 -1.260482 1 O pz 37 -1.193981 2 O py 61 1.193981 3 O py 24 -0.493427 1 O d 2 31 0.375910 2 O py 55 -0.375910 3 O py 38 -0.365849 2 O pz - + Vector 25 Occ=0.000000D+00 E= 3.630387D-01 Symmetry=b2 - MO Center= -4.5D-16, 8.8D-14, -1.0D-01, r^2= 5.9D+00 + MO Center= 6.1D-16, 3.2D-14, -1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -7.261900 2 O s 53 7.261900 3 O s - 13 -3.395047 1 O py 10 -2.349032 1 O py - 34 -1.323776 2 O py 58 -1.323776 3 O py - 21 1.192436 1 O d -1 38 -1.188966 2 O pz - 62 1.188966 3 O pz 37 -1.052827 2 O py - + 29 7.261900 2 O s 53 -7.261900 3 O s + 13 3.395047 1 O py 10 2.349032 1 O py + 34 1.323776 2 O py 58 1.323776 3 O py + 21 -1.192436 1 O d -1 38 1.188966 2 O pz + 62 -1.188966 3 O pz 37 1.052827 2 O py + Vector 26 Occ=0.000000D+00 E= 4.155264D-01 Symmetry=a1 - MO Center= -7.6D-16, 3.3D-13, 3.1D-03, r^2= 6.7D+00 + MO Center= 9.4D-17, -9.5D-14, 3.1D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 10.823796 1 O s 29 -5.288014 2 O s - 53 -5.288014 3 O s 38 -1.220325 2 O pz + 5 10.823795 1 O s 29 -5.288013 2 O s + 53 -5.288013 3 O s 38 -1.220325 2 O pz 62 -1.220325 3 O pz 37 -1.019820 2 O py 61 1.019820 3 O py 11 -0.752379 1 O pz 35 -0.597370 2 O pz 59 -0.597370 3 O pz - + Vector 27 Occ=0.000000D+00 E= 4.453959D-01 Symmetry=b1 - MO Center= -5.9D-17, 1.8D-13, -2.8D-01, r^2= 5.3D+00 + MO Center= -1.8D-16, 1.8D-13, -2.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.118133 1 O px 36 -0.621185 2 O px 60 -0.621185 3 O px 44 0.523053 2 O d -2 68 -0.523053 3 O d -2 9 -0.374060 1 O px 47 0.374724 2 O d 1 71 0.374724 3 O d 1 - + Vector 28 Occ=0.000000D+00 E= 4.725105D-01 Symmetry=b2 - MO Center= -7.8D-17, -4.6D-14, -6.5D-02, r^2= 5.8D+00 + MO Center= 5.2D-17, 1.4D-14, -6.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 7.305257 2 O s 53 -7.305257 3 O s @@ -683,38 +672,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 1.466481 2 O py 58 1.466481 3 O py 37 1.132442 2 O py 61 1.132442 3 O py 35 0.920064 2 O pz 59 -0.920064 3 O pz - + Vector 29 Occ=0.000000D+00 E= 4.861400D-01 Symmetry=a1 - MO Center= 7.2D-16, -1.5D-14, 5.2D-01, r^2= 5.7D+00 + MO Center= 1.2D-15, -1.2D-12, 5.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.535535 1 O s 29 -6.088021 2 O s 53 -6.088021 3 O s 14 -2.643495 1 O pz - 11 -1.657305 1 O pz 34 -1.393659 2 O py - 58 1.393659 3 O py 28 -1.214352 2 O s + 11 -1.657305 1 O pz 34 -1.393658 2 O py + 58 1.393658 3 O py 28 -1.214352 2 O s 52 -1.214352 3 O s 4 0.953038 1 O s - + Vector 30 Occ=0.000000D+00 E= 5.389884D-01 Symmetry=b2 - MO Center= -2.4D-15, 8.3D-13, -3.7D-02, r^2= 5.6D+00 + MO Center= -3.6D-15, 7.1D-13, -3.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -4.816203 2 O s 53 4.816203 3 O s - 10 -3.666093 1 O py 34 -1.935243 2 O py - 58 -1.935243 3 O py 28 -1.794393 2 O s - 52 1.794393 3 O s 21 1.385048 1 O d -1 - 35 -1.149086 2 O pz 59 1.149086 3 O pz - + 29 4.816203 2 O s 53 -4.816203 3 O s + 10 3.666093 1 O py 34 1.935243 2 O py + 58 1.935243 3 O py 28 1.794393 2 O s + 52 -1.794393 3 O s 21 -1.385048 1 O d -1 + 35 1.149086 2 O pz 59 -1.149086 3 O pz + 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.) ------------------ - 151.002411350145 0.000000000000 0.000000000000 + 151.002411350144 0.000000000000 0.000000000000 0.000000000000 16.916148225582 0.000000000000 - 0.000000000000 0.000000000000 134.086263124563 - + 0.000000000000 0.000000000000 134.086263124562 + Mulliken analysis of the total density -------------------------------------- @@ -723,31 +712,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 7.71 0.76 1.22 0.94 0.95 -0.02 3.12 0.64 -0.01 0.11 0.01 2 O 8 8.14 0.76 1.22 0.93 1.06 0.12 3.16 0.91 -0.01 0.04 -0.05 3 O 8 8.14 0.76 1.22 0.93 1.06 0.12 3.16 0.91 -0.01 0.04 -0.05 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 24.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 + 0 0 0 0 -0.000000 0.000000 24.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.306894 0.000000 0.000000 - + 1 0 0 1 0.306894 0.000000 -0.000000 + 2 2 0 0 -11.157779 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -12.831221 0.000000 67.064466 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -11.756375 0.000000 8.460766 - - - Parallel integral file used 24 records with 0 large values - + NWChem Extensible Many-Electron Theory Module --------------------------------------------- - + ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). @@ -757,10 +743,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== - + General Information ------------------- - Number of processors : 4 + Number of processors : 3 Wavefunction type : Restricted Hartree-Fock No. of electrons : 24 Alpha electrons : 12 @@ -778,7 +764,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Use of symmetry is : on Symmetry adaption is : on Schwarz screening : 0.10D-09 - + Correlation Information ----------------------- Calculation type : Coupled-cluster singles & doubles w/ perturbation @@ -798,8 +784,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Dipole & oscillator str : off I/O scheme : Global Array Library - L-threshold : 0.10D-05 - EOM-threshold : 0.10D-05 + L-threshold : 0.10D-05 + EOM-threshold : 0.10D-05 no EOMCCSD initial starts read in TCE RESTART OPTIONS READ_INT: F @@ -810,12 +796,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 WRITE_XA: F READ_IN3: F WRITE_IN3: F - + SLICE: F + D4D5: F + quantumc: F + qrotation: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + Memory Information ------------------ - Available GA space size is 131066816 doubles - Available MA space size is 32762724 doubles - + Available GA space size is 1252222080 doubles + Available MA space size is 417403732 doubles + Maximum block size supplied by input Maximum block size 20 doubles @@ -845,97 +839,80 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_cr_eom_t_ozone.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 10 Max. records in file = 2319 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.036D+05 #integrals = 1.653D+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - + Fock matrix recomputed 1-e file size = 1395 - 1-e file name = /home/d3y133/nwchem- - Cpu & wall time / sec 0.5 0.5 - + 1-e file name = ./tce_cr_eom_t_ozone.f1 + Cpu & wall time / sec 0.2 0.2 + tce_ao2e: fast2e=1 half-transformed integrals in memory - + 2-e (intermediate) file size = 53514432 - 2-e (intermediate) file name = /home/d3y133/nwchem- - Cpu & wall time / sec 7.7 7.7 - + 2-e (intermediate) file name = ./tce_cr_eom_t_ozone.v2i + Cpu & wall time / sec 3.9 4.2 + tce_mo2e: fast2e=1 2-e integrals stored in memory - + 2-e file size = 7970724 - 2-e file name = /home/d3y133/nwchem- - Cpu & wall time / sec 3.1 3.3 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 5 - + 2-e file name = ./tce_cr_eom_t_ozone.v2 + Cpu & wall time / sec 1.7 2.0 + T1-number-of-tasks 5 + t1 file size = 165 - t1 file name = /home/d3y133/nwchem- + t1 file name = ./tce_cr_eom_t_ozone.t1 t1 file handle = -999 - T2-number-of-boxes 142 - + T2-number-of-boxes 142 + t2 file size = 112383 - t2 file name = /home/d3y133/nwchem- + t2 file name = ./tce_cr_eom_t_ozone.t2 t2 file handle = -996 CCSD iterations ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- - 1 0.2609153779252 -0.6556358352037 0.3 0.3 0.0 - 2 0.0854505682135 -0.5999210435933 0.3 0.3 0.0 - 3 0.0330027501524 -0.6345458462215 0.3 0.3 0.1 - 4 0.0223062042463 -0.6259238774843 0.3 0.3 0.1 - 5 0.0094141963536 -0.6321663040593 0.3 0.3 0.1 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0039078352474 -0.6316276484083 0.3 0.3 0.1 - 7 0.0024212944543 -0.6316687917813 0.3 0.3 0.1 - 8 0.0011908164222 -0.6317758513321 0.3 0.3 0.1 - 9 0.0009707199543 -0.6317901059389 0.3 0.3 0.1 - 10 0.0005110668544 -0.6318688356819 0.3 0.3 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000917265263 -0.6319515485215 0.3 0.3 0.1 - 12 0.0000392671077 -0.6319383149913 0.3 0.3 0.0 - 13 0.0000205175130 -0.6319474620002 0.3 0.3 0.1 - 14 0.0000133498057 -0.6319449208077 0.3 0.3 0.0 - 15 0.0000076515963 -0.6319468964126 0.3 0.3 0.0 - MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000030803915 -0.6319467215005 0.3 0.3 0.0 - 17 0.0000017058590 -0.6319468392128 0.3 0.3 0.1 - 18 0.0000008124139 -0.6319468192843 0.3 0.3 0.1 + 1 0.2609153779580 -0.6556358351940 0.3 0.3 0.0 + 2 0.0854505682219 -0.5999210435890 0.2 0.2 0.0 + 3 0.0330027501556 -0.6345458462147 0.2 0.2 0.0 + 4 0.0223062042477 -0.6259238774799 0.2 0.2 0.0 + 5 0.0094141963531 -0.6321663040546 0.2 0.2 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0039078352477 -0.6316276484047 0.2 0.2 0.0 + 7 0.0024212944550 -0.6316687917775 0.2 0.2 0.0 + 8 0.0011908164221 -0.6317758513284 0.2 0.3 0.0 + 9 0.0009707199546 -0.6317901059352 0.2 0.4 0.0 + 10 0.0005110668544 -0.6318688356782 0.2 0.2 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000917265264 -0.6319515485178 0.2 0.2 0.0 + 12 0.0000392671078 -0.6319383149876 0.2 0.2 0.0 + 13 0.0000205175130 -0.6319474619965 0.2 0.2 0.0 + 14 0.0000133498057 -0.6319449208040 0.2 0.2 0.0 + 15 0.0000076515963 -0.6319468964088 0.2 0.2 0.0 + MICROCYCLE DIIS UPDATE: 15 5 + 16 0.0000030803915 -0.6319467214967 0.2 0.3 0.0 + 17 0.0000017058590 -0.6319468392091 0.2 0.3 0.0 + 18 0.0000008124139 -0.6319468192806 0.3 0.3 0.0 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -0.631946819284343 - CCSD total energy / hartree = -224.959377248474738 + CCSD correlation energy / hartree = -0.631946819280631 + CCSD total energy / hartree = -224.959377248412409 Singles contributions Doubles contributions 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 12a2 (beta ) -0.1912204622 - + Ground-state symmetry is a1 - + ========================================= Excited-state calculation ( a1 symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 165 - + x2 file size = 112383 EOMCCSD SOLVER TYPE 1 @@ -948,195 +925,208 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 using 2 trial vectors - 0.7028805221937 0.5584033372943 15.19493 - 0.7125332746157 0.5780408546023 15.72930 0.9 0.9 + 0.7028805232472 0.5584033377814 15.19493 + 0.7125332747556 0.5780408544598 15.72930 0.7 0.9 Iteration 2 using 4 trial vectors - 0.1330171075989 0.3952553078826 10.75545 - 0.1361114962675 0.4063259173031 11.05670 0.8 0.8 + 0.1330171082221 0.3952553080139 10.75545 + 0.1361114965227 0.4063259171247 11.05670 0.6 0.7 Iteration 3 using 6 trial vectors - 0.1005535613083 0.3848559215116 10.47247 - 0.0786634755540 0.3973312571606 10.81194 0.8 0.8 + 0.1005535618322 0.3848559215824 10.47247 + 0.0786634756741 0.3973312569620 10.81194 0.7 0.9 Iteration 4 using 8 trial vectors - 0.1002542299650 0.3720670280646 10.12446 - 0.0614093017382 0.3907869427838 10.63386 0.8 0.8 + 0.1002542303415 0.3720670281250 10.12446 + 0.0614093018703 0.3907869425700 10.63386 0.6 0.7 Iteration 5 using 10 trial vectors - 0.1081405249383 0.3570092988820 9.71472 - 0.0566865528087 0.3858310312918 10.49900 0.8 0.8 + 0.1081405257018 0.3570092987507 9.71472 + 0.0566865528303 0.3858310310618 10.49900 0.6 0.8 Iteration 6 using 12 trial vectors - 0.0858158598781 0.3495003882050 9.51039 - 0.0541096603593 0.3835097248491 10.43584 0.8 0.9 + 0.0858158594384 0.3495003880081 9.51039 + 0.0541096600679 0.3835097246220 10.43584 0.7 0.9 Iteration 7 using 14 trial vectors - 0.0538721636736 0.3413700922513 9.28916 - 0.0467091359043 0.3792079823978 10.31878 0.8 0.9 + 0.0538721629404 0.3413700922554 9.28916 + 0.0467091351532 0.3792079822690 10.31878 0.7 0.8 Iteration 8 using 16 trial vectors - 0.0383425107227 0.3399359379097 9.25013 - 0.0371615982614 0.3771931119054 10.26395 0.8 0.9 + 0.0383425109329 0.3399359379213 9.25013 + 0.0371615976696 0.3771931118413 10.26395 0.8 0.9 Iteration 9 using 18 trial vectors - 0.0455898757786 0.3377922302680 9.19180 - 0.0606205178027 0.3744941733189 10.19051 0.8 0.9 + 0.0455898762260 0.3377922302357 9.19180 + 0.0606205173038 0.3744941733223 10.19051 0.7 0.8 Iteration 10 using 20 trial vectors - 0.0475834484175 0.3359533426524 9.14176 - 0.0910843848469 0.3657324861257 9.95209 0.8 0.9 + 0.0475834482354 0.3359533426069 9.14176 + 0.0910843842580 0.3657324862129 9.95209 0.7 0.9 Iteration 11 using 22 trial vectors - 0.0327090337839 0.3347653080585 9.10943 - 0.0582316325702 0.3588363344553 9.76444 0.9 0.9 + 0.0327090337829 0.3347653080349 9.10943 + 0.0582316327084 0.3588363345820 9.76444 0.8 1.0 Iteration 12 using 24 trial vectors - 0.0302184346578 0.3340503225025 9.08998 - 0.0493060447672 0.3563244662689 9.69609 0.9 0.9 + 0.0302184348572 0.3340503224796 9.08998 + 0.0493060451976 0.3563244663692 9.69609 0.8 0.9 Iteration 13 using 26 trial vectors - 0.0329017389578 0.3334795679810 9.07444 - 0.0550446893159 0.3525312771793 9.59287 0.9 0.9 + 0.0329017387833 0.3334795679595 9.07444 + 0.0550446895311 0.3525312772031 9.59287 0.8 1.0 Iteration 14 using 28 trial vectors - 0.0250092209904 0.3335344169201 9.07594 - 0.0490658213023 0.3503148479643 9.53256 0.9 1.0 + 0.0250092209005 0.3335344168956 9.07594 + 0.0490658211625 0.3503148479957 9.53256 0.8 0.9 Iteration 15 using 30 trial vectors - 0.0216766573567 0.3329377519943 9.05970 - 0.0397188501922 0.3480724603334 9.47154 0.9 1.0 + 0.0216766575304 0.3329377519581 9.05970 + 0.0397188501642 0.3480724603375 9.47154 0.8 1.0 Iteration 16 using 32 trial vectors - 0.0140447049934 0.3333625762808 9.07126 - 0.0270291239990 0.3474641894181 9.45499 0.9 1.0 + 0.0140447049445 0.3333625762496 9.07126 + 0.0270291237020 0.3474641894504 9.45499 0.9 1.0 Iteration 17 using 34 trial vectors - 0.0073322970427 0.3331185212745 9.06462 - 0.0141845720733 0.3469283809308 9.44041 0.9 1.0 + 0.0073322969648 0.3331185212444 9.06462 + 0.0141845718033 0.3469283809634 9.44041 0.8 0.9 Iteration 18 using 36 trial vectors - 0.0036019501661 0.3332113813783 9.06715 - 0.0072283844562 0.3469896564109 9.44207 0.9 1.0 + 0.0036019501358 0.3332113813490 9.06715 + 0.0072283843154 0.3469896564477 9.44207 0.9 1.1 Iteration 19 using 38 trial vectors - 0.0019255697400 0.3331710539185 9.06605 - 0.0039993438590 0.3469760765261 9.44170 1.0 1.0 + 0.0019255697149 0.3331710538910 9.06605 + 0.0039993437605 0.3469760765549 9.44170 0.8 1.0 Iteration 20 using 40 trial vectors - 0.0010005156140 0.3331848824024 9.06643 - 0.0022780984759 0.3470128527627 9.44270 1.0 1.0 + 0.0010005155954 0.3331848823756 9.06643 + 0.0022780984082 0.3470128527973 9.44270 0.9 1.2 Iteration 21 using 42 trial vectors - 0.0004967255234 0.3331869248046 9.06648 - 0.0011953569411 0.3470139103598 9.44273 1.0 1.0 + 0.0004967255166 0.3331869247774 9.06648 + 0.0011953569124 0.3470139103915 9.44273 0.9 1.1 Iteration 22 using 44 trial vectors - 0.0002306534222 0.3331861554354 9.06646 - 0.0005717617718 0.3470085533598 9.44259 1.0 1.0 + 0.0002306534216 0.3331861554085 9.06646 + 0.0005717617650 0.3470085533925 9.44259 1.0 1.2 Iteration 23 using 46 trial vectors - 0.0001107230014 0.3331867562552 9.06648 - 0.0002769575140 0.3470066741493 9.44254 1.0 1.1 + 0.0001107230017 0.3331867562281 9.06648 + 0.0002769575131 0.3470066741820 9.44254 0.9 1.2 Iteration 24 using 48 trial vectors - 0.0000608026145 0.3331873974693 9.06649 - 0.0001490086354 0.3470050724260 9.44249 1.0 1.1 + 0.0000608026141 0.3331873974422 9.06649 + 0.0001490086340 0.3470050724588 9.44249 1.1 1.2 Iteration 25 using 50 trial vectors - 0.0000335203686 0.3331868341768 9.06648 - 0.0000828710566 0.3470051231350 9.44249 1.0 1.1 + 0.0000335203685 0.3331868341497 9.06648 + 0.0000828710558 0.3470051231680 9.44249 1.0 1.4 Iteration 26 using 52 trial vectors - 0.0000186034121 0.3331868279693 9.06648 - 0.0000471192436 0.3470055694166 9.44251 1.0 1.1 + 0.0000186034120 0.3331868279422 9.06648 + 0.0000471192432 0.3470055694495 9.44251 1.0 1.1 Iteration 27 using 54 trial vectors - 0.0000085990435 0.3331866556258 9.06647 - 0.0000225782265 0.3470055956840 9.44251 1.0 1.1 + 0.0000085990435 0.3331866555987 9.06647 + 0.0000225782263 0.3470055957169 9.44251 1.0 1.3 Iteration 28 using 56 trial vectors - 0.0000035022474 0.3331866271497 9.06647 - 0.0000095107357 0.3470056414794 9.44251 1.0 1.1 + 0.0000035022474 0.3331866271226 9.06647 + 0.0000095107356 0.3470056415123 9.44251 0.9 1.2 Iteration 29 using 58 trial vectors - 0.0000014492391 0.3331866277918 9.06647 - 0.0000041190970 0.3470056090007 9.44251 1.1 1.1 + 0.0000014492391 0.3331866277647 9.06647 + 0.0000041190970 0.3470056090336 9.44251 1.1 1.4 Iteration 30 using 60 trial vectors - 0.0000005756395 0.3331866255333 9.06647 - 0.0000016848492 0.3470056045459 9.44251 1.0 1.1 + 0.0000005756395 0.3331866255062 9.06647 + 0.0000016848491 0.3470056045789 9.44251 1.0 1.3 Iteration 31 using 61 trial vectors - 0.0000002338791 0.3331866267439 9.06647 - 0.0000006690824 0.3470056005164 9.44251 0.6 0.6 + 0.0000002338791 0.3331866267169 9.06647 + 0.0000006690824 0.3470056005494 9.44251 0.6 0.7 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.333186626716894 + / eV = 9.066473274816254 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 15a1 (alpha) --- 11a1 (alpha) -0.2765094242 - 16a1 (alpha) --- 11a1 (alpha) -0.1770936028 - 18a1 (alpha) --- 11a1 (alpha) 0.1949493816 - 24a1 (alpha) --- 11a1 (alpha) 0.4766062407 - 29a1 (alpha) --- 11a1 (alpha) -0.1454742467 - 13b1 (alpha) --- 9b1 (alpha) 0.4744581222 + 15a1 (alpha) --- 11a1 (alpha) 0.2765094249 + 16a1 (alpha) --- 11a1 (alpha) 0.1770936062 + 18a1 (alpha) --- 11a1 (alpha) -0.1949493827 + 24a1 (alpha) --- 11a1 (alpha) -0.4766062419 + 29a1 (alpha) --- 11a1 (alpha) 0.1454742401 + 13b1 (alpha) --- 9b1 (alpha) -0.4744581221 Doubles contributions - 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 12a2 (beta ) -0.4760405093 - 13b1 (alpha) 13b1 (beta ) --- 9b1 (alpha) 9b1 (beta ) 0.1200163429 + 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 12a2 (beta ) 0.4760405091 + 13b1 (alpha) 13b1 (beta ) --- 9b1 (alpha) 9b1 (beta ) -0.1200163429 + ------------------ + + Excited state root 2 + Excitation energy / hartree = 0.347005600549421 + / eV = 9.442506845468662 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 15a1 (alpha) --- 11a1 (alpha) 0.2866800875 - 24a1 (alpha) --- 7a1 (alpha) -0.1029980739 - 24a1 (alpha) --- 11a1 (alpha) -0.2319729451 - 13b1 (alpha) --- 9b1 (alpha) 0.4873902551 + 15a1 (alpha) --- 11a1 (alpha) 0.2866800884 + 24a1 (alpha) --- 7a1 (alpha) -0.1029980751 + 24a1 (alpha) --- 11a1 (alpha) -0.2319729437 + 13b1 (alpha) --- 9b1 (alpha) 0.4873902550 Doubles contributions - 13b1 (alpha) 13b1 (beta ) --- 11a1 (alpha) 11a1 (beta ) 0.3111807029 + 13b1 (alpha) 13b1 (beta ) --- 11a1 (alpha) 11a1 (beta ) 0.3111807034 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 12a2 (beta ) -0.5634153781 13b1 (alpha) 13b1 (beta ) --- 9b1 (alpha) 9b1 (beta ) 0.1310144776 - 13b1 (alpha) 13b1 (beta ) --- 10b2 (alpha) 10b2 (beta ) -0.1962743884 - R0: -0.205151893634007 + 13b1 (alpha) 13b1 (beta ) --- 10b2 (alpha) 10b2 (beta ) -0.1962743887 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.205152 -CR-EOMCCSD(T) Intermediates cpu wall time 1.4 1.5 - cr_N i1_1 nr of boxes 210 - cr_N i1_2 nr of boxes 325 - creom_N i2_1 nr of boxes 210 - creom_N i2_2 nr of boxes 325 - creom_N i2_3 nr of boxes 210 - creom_N i2_4 nr of boxes 325 +CR-EOMCCSD(T) Intermediates cpu wall time 1.1 1.3 + cr_N i1_1 nr of boxes 210 + cr_N i1_2 nr of boxes 325 + creom_N i2_1 nr of boxes 210 + creom_N i2_2 nr of boxes 325 + creom_N i2_3 nr of boxes 210 + creom_N i2_4 nr of boxes 325 -CR-EOMCCSD(T) triples loop cpu wall 7.0 7.0 +CR-EOMCCSD(T) triples loop cpu wall 3.1 3.2 - CR-EOMCCSD(T) total energy / hartree = -224.649239446736004 + CR-EOMCCSD(T) total energy / hartree = -224.649239446687318 CR-EOMCCSD(T) excitation energy (eV) = 8.43928 - - R0: -0.117607582043159 + +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = -0.117608 -CR-EOMCCSD(T) Intermediates cpu wall time 1.4 1.5 - cr_N i1_1 nr of boxes 210 - cr_N i1_2 nr of boxes 325 - creom_N i2_1 nr of boxes 210 - creom_N i2_2 nr of boxes 325 - creom_N i2_3 nr of boxes 210 - creom_N i2_4 nr of boxes 325 +CR-EOMCCSD(T) Intermediates cpu wall time 1.0 1.3 + cr_N i1_1 nr of boxes 210 + cr_N i1_2 nr of boxes 325 + creom_N i2_1 nr of boxes 210 + creom_N i2_2 nr of boxes 325 + creom_N i2_3 nr of boxes 210 + creom_N i2_4 nr of boxes 325 -CR-EOMCCSD(T) triples loop cpu wall 7.0 7.0 +CR-EOMCCSD(T) triples loop cpu wall 2.9 3.2 - CR-EOMCCSD(T) total energy / hartree = -224.663196379949085 + CR-EOMCCSD(T) total energy / hartree = -224.663196379927342 CR-EOMCCSD(T) excitation energy (eV) = 8.05949 - - + + ========================================= Excited-state calculation ( a2 symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 106 - + x2 file size = 95191 EOMCCSD SOLVER TYPE 1 @@ -1149,126 +1139,131 @@ CR-EOMCCSD(T) triples loop cpu wall 7.0 7.0 -------------------------------------------------------------- Iteration 1 using 2 trial vectors - 0.8958643824994 0.2925677835457 7.96118 - 0.6183675683230 0.5539082951580 15.07262 0.8 0.9 + 0.8958643825092 0.2925677835434 7.96118 + 0.6183675697262 0.5539082957719 15.07262 0.7 0.9 Iteration 2 using 4 trial vectors - 0.1738558552815 0.0944693999645 2.57064 - 0.1316551990443 0.4203132953022 11.43731 0.7 0.8 + 0.1738558552810 0.0944693999651 2.57064 + 0.1316551996596 0.4203132954457 11.43731 0.6 0.8 Iteration 3 using 6 trial vectors - 0.0722045332199 0.0864405931729 2.35217 - 0.1054648258241 0.4103249790740 11.16552 0.7 0.8 + 0.0722045332153 0.0864405931747 2.35217 + 0.1054648265238 0.4103249790987 11.16552 0.6 0.7 Iteration 4 using 8 trial vectors - 0.0273857040671 0.0851702022529 2.31760 - 0.1158866604476 0.3982057017084 10.83573 0.7 0.8 + 0.0273857040638 0.0851702022556 2.31760 + 0.1158866609428 0.3982057017052 10.83573 0.6 0.7 Iteration 5 using 10 trial vectors - 0.0131625362832 0.0845653684455 2.30114 - 0.1222325506491 0.3719522751220 10.12134 0.7 0.8 + 0.0131625362796 0.0845653684482 2.30114 + 0.1222325516077 0.3719522747370 10.12134 0.7 0.9 Iteration 6 using 12 trial vectors - 0.0061697291686 0.0844720157082 2.29860 - 0.0789835687457 0.3658901367573 9.95638 0.7 0.8 + 0.0061697291669 0.0844720157108 2.29860 + 0.0789835675143 0.3658901365438 9.95638 0.7 0.8 Iteration 7 using 14 trial vectors - 0.0021325930342 0.0844383383301 2.29769 - 0.0518228651253 0.3564830833295 9.70040 0.7 0.8 + 0.0021325930328 0.0844383383328 2.29769 + 0.0518228646138 0.3564830833388 9.70040 0.8 0.9 Iteration 8 using 16 trial vectors - 0.0008283102072 0.0844351208537 2.29760 - 0.0517662401418 0.3564089403697 9.69838 0.8 0.8 + 0.0008283102068 0.0844351208564 2.29760 + 0.0517662403155 0.3564089403491 9.69838 0.7 0.8 Iteration 9 using 18 trial vectors - 0.0002587582299 0.0844306071853 2.29747 - 0.0597702153518 0.3490369538385 9.49778 0.8 0.8 + 0.0002587582297 0.0844306071881 2.29747 + 0.0597702148541 0.3490369538843 9.49778 0.7 0.8 Iteration 10 using 20 trial vectors - 0.0000816055804 0.0844306275213 2.29748 - 0.0392806918148 0.3453843649108 9.39839 0.8 0.9 + 0.0000816055804 0.0844306275241 2.29748 + 0.0392806921102 0.3453843649919 9.39839 0.8 1.0 Iteration 11 using 22 trial vectors - 0.0000262565287 0.0844308487606 2.29748 - 0.0253413990543 0.3430138635721 9.33389 0.8 0.9 + 0.0000262565287 0.0844308487633 2.29748 + 0.0253413990118 0.3430138635974 9.33389 0.7 0.9 Iteration 12 using 24 trial vectors - 0.0000086691335 0.0844308633985 2.29748 - 0.0158757161580 0.3418025179826 9.30092 0.8 0.9 + 0.0000086691335 0.0844308634012 2.29748 + 0.0158757160807 0.3418025180483 9.30092 0.7 1.0 Iteration 13 using 26 trial vectors - 0.0000030011130 0.0844308350210 2.29748 - 0.0115536968524 0.3412764354025 9.28661 0.8 0.9 + 0.0000030011130 0.0844308350238 2.29748 + 0.0115536970437 0.3412764354433 9.28661 0.8 0.9 Iteration 14 using 28 trial vectors - 0.0000010684337 0.0844308246475 2.29748 - 0.0081348626671 0.3408666346414 9.27546 0.8 0.9 + 0.0000010684337 0.0844308246502 2.29748 + 0.0081348626582 0.3408666346895 9.27546 0.8 0.9 Iteration 15 using 30 trial vectors - 0.0000003451599 0.0844308210085 2.29748 - 0.0043716240238 0.3408271387361 9.27438 0.8 0.9 + 0.0000003451599 0.0844308210113 2.29748 + 0.0043716239449 0.3408271387779 9.27438 0.7 1.0 Iteration 16 using 31 trial vectors - 0.0000003448680 0.0844308210200 2.29748 - 0.0029448803273 0.3407730397830 9.27291 0.5 0.5 + 0.0000003448680 0.0844308210227 2.29748 + 0.0029448803253 0.3407730398300 9.27291 0.5 0.6 Iteration 17 using 32 trial vectors - 0.0000003454826 0.0844308209673 2.29748 - 0.0021051332199 0.3407852985921 9.27324 0.5 0.5 + 0.0000003454826 0.0844308209701 2.29748 + 0.0021051332030 0.3407852986370 9.27324 0.4 0.6 Iteration 18 using 33 trial vectors - 0.0000003448500 0.0844308208710 2.29748 - 0.0010629628872 0.3407662494956 9.27273 0.5 0.5 + 0.0000003448500 0.0844308208737 2.29748 + 0.0010629628688 0.3407662495421 9.27273 0.5 0.6 Iteration 19 using 34 trial vectors - 0.0000003437907 0.0844308207618 2.29748 - 0.0005383705063 0.3407752937727 9.27297 0.5 0.5 + 0.0000003437907 0.0844308207645 2.29748 + 0.0005383705141 0.3407752938189 9.27297 0.4 0.5 Iteration 20 using 35 trial vectors - 0.0000003438069 0.0844308207583 2.29748 - 0.0003367955884 0.3407719480467 9.27288 0.5 0.5 + 0.0000003438069 0.0844308207610 2.29748 + 0.0003367956006 0.3407719480928 9.27288 0.5 0.6 Iteration 21 using 36 trial vectors - 0.0000003436525 0.0844308208368 2.29748 - 0.0002318984774 0.3407779609844 9.27304 0.5 0.5 + 0.0000003436525 0.0844308208395 2.29748 + 0.0002318984839 0.3407779610308 9.27304 0.4 0.6 Iteration 22 using 37 trial vectors - 0.0000003431723 0.0844308208151 2.29748 - 0.0001560886506 0.3407756438910 9.27298 0.5 0.5 + 0.0000003431723 0.0844308208178 2.29748 + 0.0001560886532 0.3407756439372 9.27298 0.6 0.7 Iteration 23 using 38 trial vectors - 0.0000003422589 0.0844308208205 2.29748 - 0.0000846310471 0.3407776703938 9.27304 0.5 0.5 + 0.0000003422589 0.0844308208232 2.29748 + 0.0000846310469 0.3407776704401 9.27304 0.5 0.6 Iteration 24 using 39 trial vectors - 0.0000003417355 0.0844308208208 2.29748 - 0.0000375280526 0.3407770554862 9.27302 0.5 0.6 + 0.0000003417355 0.0844308208235 2.29748 + 0.0000375280514 0.3407770555324 9.27302 0.5 0.6 Iteration 25 using 40 trial vectors - 0.0000003416372 0.0844308208213 2.29748 - 0.0000182465075 0.3407773877713 9.27303 0.5 0.5 + 0.0000003416372 0.0844308208240 2.29748 + 0.0000182465070 0.3407773878176 9.27303 0.6 0.7 Iteration 26 using 41 trial vectors - 0.0000003411549 0.0844308208067 2.29748 - 0.0000110161682 0.3407773909314 9.27303 0.5 0.5 + 0.0000003411549 0.0844308208094 2.29748 + 0.0000110161679 0.3407773909777 9.27303 0.5 0.6 Iteration 27 using 42 trial vectors - 0.0000003410833 0.0844308208151 2.29748 - 0.0000054792751 0.3407774227806 9.27303 0.5 0.5 + 0.0000003410833 0.0844308208178 2.29748 + 0.0000054792748 0.3407774228269 9.27303 0.5 0.6 Iteration 28 using 43 trial vectors - 0.0000003412634 0.0844308208229 2.29748 - 0.0000025899304 0.3407774396629 9.27303 0.5 0.6 + 0.0000003412634 0.0844308208256 2.29748 + 0.0000025899303 0.3407774397091 9.27303 0.4 0.6 Iteration 29 using 44 trial vectors - 0.0000003412889 0.0844308208342 2.29748 - 0.0000013712749 0.3407774416675 9.27303 0.5 0.6 + 0.0000003412889 0.0844308208369 2.29748 + 0.0000013712749 0.3407774417137 9.27303 0.6 0.7 Iteration 30 using 45 trial vectors - 0.0000003403370 0.0844308207804 2.29748 - 0.0000007261802 0.3407774451781 9.27303 0.5 0.5 + 0.0000003403370 0.0844308207831 2.29748 + 0.0000007261802 0.3407774452243 9.27303 0.5 0.6 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.084430820783098 + / eV = 2.297480507376996 largest EOMCCSD amplitudes: R1 and R2 Singles contributions @@ -1277,52 +1272,60 @@ CR-EOMCCSD(T) triples loop cpu wall 7.0 7.0 Doubles contributions 13b1 (alpha) 13b1 (beta ) --- 11a1 (alpha) 12a2 (beta ) -0.1794227034 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 11a1 (beta ) -0.1794227034 + ------------------ + + Excited state root 2 + Excitation energy / hartree = 0.340777445224325 + / eV = 9.273030043945155 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 13b1 (alpha) --- 8b2 (alpha) 0.7482083767 - 13b1 (alpha) --- 10b2 (alpha) 0.1238703343 + 13b1 (alpha) --- 8b2 (alpha) 0.7482083765 + 13b1 (alpha) --- 10b2 (alpha) -0.1238703343 Doubles contributions - 13b1 (alpha) 13b1 (beta ) --- 7a1 (alpha) 12a2 (beta ) 0.1611309420 - 13b1 (alpha) 13b1 (beta ) --- 11a1 (alpha) 12a2 (beta ) -0.3499218526 - 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 7a1 (beta ) 0.1611309420 - 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 11a1 (beta ) -0.3499218526 - R0: 0.00000000000000 + 13b1 (alpha) 13b1 (beta ) --- 7a1 (alpha) 12a2 (beta ) -0.1611309420 + 13b1 (alpha) 13b1 (beta ) --- 11a1 (alpha) 12a2 (beta ) 0.3499218527 + 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 7a1 (beta ) -0.1611309420 + 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 11a1 (beta ) 0.3499218527 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.9 1.0 - creom_N i2_1 nr of boxes 210 - creom_N i2_2 nr of boxes 325 - creom_N i2_3 nr of boxes 210 - creom_N i2_4 nr of boxes 325 +CR-EOMCCSD(T) Intermediates cpu wall time 0.7 0.9 + creom_N i2_1 nr of boxes 210 + creom_N i2_2 nr of boxes 325 + creom_N i2_3 nr of boxes 210 + creom_N i2_4 nr of boxes 325 -CR-EOMCCSD(T) triples loop cpu wall 4.0 4.0 +CR-EOMCCSD(T) triples loop cpu wall 1.9 2.0 - CR-EOMCCSD(T) total energy / hartree = -224.890204610658031 + CR-EOMCCSD(T) total energy / hartree = -224.890204610590246 CR-EOMCCSD(T) excitation energy (eV) = 1.88228 - - R0: 0.00000000000000 + +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.9 1.0 - creom_N i2_1 nr of boxes 210 - creom_N i2_2 nr of boxes 325 - creom_N i2_3 nr of boxes 210 - creom_N i2_4 nr of boxes 325 +CR-EOMCCSD(T) Intermediates cpu wall time 0.7 0.9 + creom_N i2_1 nr of boxes 210 + creom_N i2_2 nr of boxes 325 + creom_N i2_3 nr of boxes 210 + creom_N i2_4 nr of boxes 325 -CR-EOMCCSD(T) triples loop cpu wall 4.0 4.0 +CR-EOMCCSD(T) triples loop cpu wall 1.9 2.0 - CR-EOMCCSD(T) total energy / hartree = -224.656995026625253 + CR-EOMCCSD(T) total energy / hartree = -224.656995026534531 CR-EOMCCSD(T) excitation energy (eV) = 8.22824 - - + + ========================================= Excited-state calculation ( b1 symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 109 - + x2 file size = 95431 EOMCCSD SOLVER TYPE 1 @@ -1335,110 +1338,115 @@ CR-EOMCCSD(T) triples loop cpu wall 4.0 4.0 -------------------------------------------------------------- Iteration 1 using 2 trial vectors - 0.8833188127484 0.2783035520143 7.57303 - 0.6148721953476 0.5530202997158 15.04845 0.8 0.9 + 0.8833188127550 0.2783035520098 7.57303 + 0.6148721955445 0.5530202996394 15.04845 0.6 0.8 Iteration 2 using 4 trial vectors - 0.1675688185898 0.0956011366910 2.60144 - 0.1254271187359 0.4257212789521 11.58447 0.7 0.8 + 0.1675688185848 0.0956011366922 2.60144 + 0.1254271189604 0.4257212787799 11.58447 0.6 0.8 Iteration 3 using 6 trial vectors - 0.0695504456604 0.0887998718040 2.41637 - 0.0727442967576 0.4194049761883 11.41259 0.7 0.8 + 0.0695504456518 0.0887998718066 2.41637 + 0.0727442970212 0.4194049759862 11.41259 0.6 0.8 Iteration 4 using 8 trial vectors - 0.0262896343746 0.0875226969721 2.38161 - 0.0529143880565 0.4156901366772 11.31151 0.7 0.8 + 0.0262896343699 0.0875226969759 2.38161 + 0.0529143882492 0.4156901364463 11.31151 0.6 0.8 Iteration 5 using 10 trial vectors - 0.0140281908626 0.0868505854226 2.36333 - 0.0652660041561 0.4096758387492 11.14785 0.7 0.8 + 0.0140281908627 0.0868505854266 2.36333 + 0.0652660043055 0.4096758384792 11.14785 0.7 0.8 Iteration 6 using 12 trial vectors - 0.0057904837456 0.0867700780280 2.36113 - 0.1352882580466 0.4027565734261 10.95957 0.7 0.8 + 0.0057904837469 0.0867700780320 2.36113 + 0.1352882565205 0.4027565732542 10.95957 0.7 0.8 Iteration 7 using 14 trial vectors - 0.0022569916533 0.0867353012641 2.36019 - 0.1342303790714 0.3593324693318 9.77794 0.7 0.8 + 0.0022569916538 0.0867353012680 2.36019 + 0.1342303793240 0.3593324693788 9.77794 0.6 0.7 Iteration 8 using 16 trial vectors - 0.0009278381279 0.0867362324160 2.36021 - 0.0909371703086 0.3425801529688 9.32208 0.8 0.8 + 0.0009278381280 0.0867362324199 2.36021 + 0.0909371702964 0.3425801529041 9.32208 0.6 0.8 Iteration 9 using 18 trial vectors - 0.0003139612895 0.0867350490272 2.36018 - 0.0536812073148 0.3353741255459 9.12600 0.8 0.8 + 0.0003139612897 0.0867350490312 2.36018 + 0.0536812072789 0.3353741255233 9.12600 0.7 0.8 Iteration 10 using 20 trial vectors - 0.0001153155491 0.0867356492549 2.36020 - 0.0296050691438 0.3333504771577 9.07093 0.8 0.8 + 0.0001153155491 0.0867356492588 2.36020 + 0.0296050691666 0.3333504771291 9.07093 0.6 0.7 Iteration 11 using 22 trial vectors - 0.0000460859697 0.0867362913349 2.36022 - 0.0202138288677 0.3324846911912 9.04737 0.8 0.9 + 0.0000460859697 0.0867362913389 2.36022 + 0.0202138288336 0.3324846911620 9.04737 0.7 0.9 Iteration 12 using 24 trial vectors - 0.0000157717733 0.0867363428076 2.36022 - 0.0132229493007 0.3320912515077 9.03667 0.8 0.9 + 0.0000157717733 0.0867363428115 2.36022 + 0.0132229492931 0.3320912514789 9.03667 0.7 0.8 Iteration 13 using 26 trial vectors - 0.0000053597048 0.0867362976154 2.36022 - 0.0084972442764 0.3318245844162 9.02941 0.6 0.9 + 0.0000053597048 0.0867362976194 2.36022 + 0.0084972442767 0.3318245843850 9.02941 0.7 0.8 Iteration 14 using 28 trial vectors - 0.0000018993262 0.0867363000447 2.36022 - 0.0042980465611 0.3316703552420 9.02521 0.7 0.9 + 0.0000018993262 0.0867363000486 2.36022 + 0.0042980465469 0.3316703552123 9.02521 0.8 0.9 Iteration 15 using 30 trial vectors - 0.0000006060004 0.0867362969508 2.36022 - 0.0017698288031 0.3316291047359 9.02409 0.7 0.9 + 0.0000006060004 0.0867362969548 2.36022 + 0.0017698288010 0.3316291047071 9.02409 0.7 0.8 Iteration 16 using 31 trial vectors - 0.0000005749747 0.0867362969080 2.36022 - 0.0007644571359 0.3316130410973 9.02365 0.4 0.5 + 0.0000005749747 0.0867362969119 2.36022 + 0.0007644571374 0.3316130410683 9.02365 0.4 0.5 Iteration 17 using 32 trial vectors - 0.0000005747878 0.0867362970352 2.36022 - 0.0003656621260 0.3316183025711 9.02380 0.4 0.5 + 0.0000005747878 0.0867362970392 2.36022 + 0.0003656621256 0.3316183025422 9.02380 0.5 0.6 Iteration 18 using 33 trial vectors - 0.0000005732790 0.0867362970973 2.36022 - 0.0001810950478 0.3316161578152 9.02374 0.4 0.5 + 0.0000005732790 0.0867362971013 2.36022 + 0.0001810950477 0.3316161577862 9.02374 0.5 0.5 Iteration 19 using 34 trial vectors - 0.0000005706156 0.0867362969320 2.36022 - 0.0001001469423 0.3316174772561 9.02377 0.4 0.5 + 0.0000005706156 0.0867362969360 2.36022 + 0.0001001469425 0.3316174772271 9.02377 0.4 0.5 Iteration 20 using 35 trial vectors - 0.0000005706773 0.0867362969243 2.36022 - 0.0000517004789 0.3316159942100 9.02373 0.4 0.5 + 0.0000005706773 0.0867362969282 2.36022 + 0.0000517004789 0.3316159941810 9.02373 0.4 0.5 Iteration 21 using 36 trial vectors - 0.0000005706740 0.0867362969110 2.36022 - 0.0000236011918 0.3316162914095 9.02374 0.4 0.5 + 0.0000005706740 0.0867362969150 2.36022 + 0.0000236011918 0.3316162913805 9.02374 0.4 0.5 Iteration 22 using 37 trial vectors - 0.0000005707545 0.0867362969067 2.36022 - 0.0000108890513 0.3316161019570 9.02374 0.4 0.5 + 0.0000005707545 0.0867362969107 2.36022 + 0.0000108890513 0.3316161019281 9.02374 0.5 0.6 Iteration 23 using 38 trial vectors - 0.0000005711518 0.0867362970195 2.36022 - 0.0000054514758 0.3316162015950 9.02374 0.4 0.5 + 0.0000005711518 0.0867362970235 2.36022 + 0.0000054514758 0.3316162015661 9.02374 0.5 0.5 Iteration 24 using 39 trial vectors - 0.0000005724908 0.0867362970755 2.36022 - 0.0000026364828 0.3316161693434 9.02374 0.4 0.6 + 0.0000005724908 0.0867362970795 2.36022 + 0.0000026364828 0.3316161693145 9.02374 0.4 0.5 Iteration 25 using 40 trial vectors - 0.0000005644089 0.0867362969806 2.36022 - 0.0000010935952 0.3316161930963 9.02374 0.4 0.6 + 0.0000005644089 0.0867362969846 2.36022 + 0.0000010935952 0.3316161930673 9.02374 0.5 0.5 Iteration 26 using 41 trial vectors - 0.0000005646694 0.0867362969548 2.36022 - 0.0000004730969 0.3316161899645 9.02374 0.4 0.5 + 0.0000005646694 0.0867362969588 2.36022 + 0.0000004730969 0.3316161899356 9.02374 0.5 0.6 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.086736296958781 + / eV = 2.360215732792610 largest EOMCCSD amplitudes: R1 and R2 Singles contributions @@ -1447,52 +1455,60 @@ CR-EOMCCSD(T) triples loop cpu wall 4.0 4.0 Doubles contributions 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 10b2 (beta ) 0.1733334866 13b1 (alpha) 13b1 (beta ) --- 10b2 (alpha) 12a2 (beta ) 0.1733334866 + ------------------ + + Excited state root 2 + Excitation energy / hartree = 0.331616189935583 + / eV = 9.023739497509995 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions 13b1 (alpha) --- 7a1 (alpha) -0.8376864454 13b1 (alpha) --- 11a1 (alpha) 0.1095337708 Doubles contributions - 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 8b2 (beta ) -0.1133399040 + 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 8b2 (beta ) 0.1133399039 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 10b2 (beta ) -0.2647991448 - 13b1 (alpha) 13b1 (beta ) --- 8b2 (alpha) 12a2 (beta ) -0.1133399040 + 13b1 (alpha) 13b1 (beta ) --- 8b2 (alpha) 12a2 (beta ) 0.1133399039 13b1 (alpha) 13b1 (beta ) --- 10b2 (alpha) 12a2 (beta ) -0.2647991448 - R0: 0.00000000000000 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.8 1.0 - creom_N i2_1 nr of boxes 210 - creom_N i2_2 nr of boxes 325 - creom_N i2_3 nr of boxes 210 - creom_N i2_4 nr of boxes 325 +CR-EOMCCSD(T) Intermediates cpu wall time 0.7 0.7 + creom_N i2_1 nr of boxes 210 + creom_N i2_2 nr of boxes 325 + creom_N i2_3 nr of boxes 210 + creom_N i2_4 nr of boxes 325 -CR-EOMCCSD(T) triples loop cpu wall 3.9 4.0 +CR-EOMCCSD(T) triples loop cpu wall 1.7 1.8 - CR-EOMCCSD(T) total energy / hartree = -224.888619704397058 + CR-EOMCCSD(T) total energy / hartree = -224.888619704328789 CR-EOMCCSD(T) excitation energy (eV) = 1.92541 - - R0: 0.00000000000000 + +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.8 1.0 - creom_N i2_1 nr of boxes 210 - creom_N i2_2 nr of boxes 325 - creom_N i2_3 nr of boxes 210 - creom_N i2_4 nr of boxes 325 +CR-EOMCCSD(T) Intermediates cpu wall time 0.7 0.7 + creom_N i2_1 nr of boxes 210 + creom_N i2_2 nr of boxes 325 + creom_N i2_3 nr of boxes 210 + creom_N i2_4 nr of boxes 325 -CR-EOMCCSD(T) triples loop cpu wall 4.0 4.0 +CR-EOMCCSD(T) triples loop cpu wall 1.7 1.8 - CR-EOMCCSD(T) total energy / hartree = -224.655661262905966 + CR-EOMCCSD(T) total energy / hartree = -224.655661262866005 CR-EOMCCSD(T) excitation energy (eV) = 8.26454 - - + + ========================================= Excited-state calculation ( b2 symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 160 - + x2 file size = 106693 EOMCCSD SOLVER TYPE 1 @@ -1505,189 +1521,205 @@ CR-EOMCCSD(T) triples loop cpu wall 4.0 4.0 -------------------------------------------------------------- Iteration 1 using 2 trial vectors - 0.8265940620007 0.4589560047787 12.48883 - 0.6497367546740 0.5842082663161 15.89712 0.7 0.9 + 0.8265940620364 0.4589560047792 12.48883 + 0.6497367546555 0.5842082663172 15.89712 0.7 0.8 Iteration 2 using 4 trial vectors - 0.2807102778847 0.2213209061240 6.02245 - 0.1465979183180 0.4439448941271 12.08036 0.6 0.8 + 0.2807102779155 0.2213209061093 6.02245 + 0.1465979183235 0.4439448941189 12.08036 0.6 0.7 Iteration 3 using 6 trial vectors - 0.1178348620057 0.2034695751309 5.53669 - 0.0720506647393 0.4378149971248 11.91356 0.6 0.8 + 0.1178348620122 0.2034695751142 5.53669 + 0.0720506647504 0.4378149971171 11.91356 0.6 0.7 Iteration 4 using 8 trial vectors - 0.0593766291354 0.1991793471746 5.41995 - 0.0550614576247 0.4357312974680 11.85686 0.6 0.8 + 0.0593766291530 0.1991793471571 5.41995 + 0.0550614576648 0.4357312974600 11.85686 0.7 0.7 Iteration 5 using 10 trial vectors - 0.0228999328590 0.1986538613385 5.40565 - 0.0811114948381 0.4307175728633 11.72043 0.6 0.8 + 0.0228999328680 0.1986538613204 5.40565 + 0.0811114950318 0.4307175728422 11.72043 0.6 0.8 Iteration 6 using 12 trial vectors - 0.0129212879317 0.1981850121752 5.39289 - 0.1322186557180 0.4185536794568 11.38943 0.6 0.9 + 0.0129212879308 0.1981850121571 5.39289 + 0.1322186558494 0.4185536793839 11.38943 0.6 0.7 Iteration 7 using 14 trial vectors - 0.0059182358258 0.1982203363637 5.39385 - 0.1379205099811 0.3925074316914 10.68068 0.6 0.9 + 0.0059182358229 0.1982203363457 5.39385 + 0.1379205095183 0.3925074317120 10.68068 0.7 0.7 Iteration 8 using 16 trial vectors - 0.0032845188662 0.1981691636035 5.39246 - 0.1028969071547 0.3795963387623 10.32935 0.7 0.9 + 0.0032845188657 0.1981691635855 5.39246 + 0.1028969068232 0.3795963389025 10.32935 1.2 1.5 Iteration 9 using 18 trial vectors - 0.0017794867241 0.1981620912527 5.39227 - 0.0934118720107 0.3684629440174 10.02639 0.6 0.9 + 0.0017794867251 0.1981620912347 5.39227 + 0.0934118722050 0.3684629441367 10.02639 0.6 0.7 Iteration 10 using 20 trial vectors - 0.0009504759594 0.1981632265028 5.39230 - 0.0951935605656 0.3580003048854 9.74169 0.7 0.9 + 0.0009504759600 0.1981632264849 5.39230 + 0.0951935608943 0.3580003049395 9.74169 0.7 0.9 Iteration 11 using 22 trial vectors - 0.0003790955709 0.1981662529841 5.39238 - 0.0587663118828 0.3501211084524 9.52728 0.7 0.9 + 0.0003790955716 0.1981662529661 5.39238 + 0.0587663120671 0.3501211084855 9.52728 0.7 0.8 Iteration 12 using 24 trial vectors - 0.0001650995972 0.1981687350107 5.39245 - 0.0405347282145 0.3475809840740 9.45816 0.7 0.9 + 0.0001650995977 0.1981687349928 5.39245 + 0.0405347284824 0.3475809840961 9.45816 0.7 0.8 Iteration 13 using 26 trial vectors - 0.0000698568486 0.1981684081002 5.39244 - 0.0289110624226 0.3467382280743 9.43523 0.7 0.9 + 0.0000698568489 0.1981684080822 5.39244 + 0.0289110627565 0.3467382280702 9.43523 0.7 0.9 Iteration 14 using 28 trial vectors - 0.0000286283844 0.1981677554724 5.39242 - 0.0184776375167 0.3459304532285 9.41325 0.7 0.9 + 0.0000286283847 0.1981677554544 5.39242 + 0.0184776377753 0.3459304532074 9.41325 0.7 0.8 Iteration 15 using 30 trial vectors - 0.0000131497810 0.1981678156132 5.39242 - 0.0119542903474 0.3456744026614 9.40628 0.7 1.0 + 0.0000131497811 0.1981678155952 5.39242 + 0.0119542905374 0.3456744026294 9.40628 0.8 1.0 Iteration 16 using 32 trial vectors - 0.0000056866040 0.1981678055657 5.39242 - 0.0074735839953 0.3455934045419 9.40408 0.7 1.0 + 0.0000056866041 0.1981678055477 5.39242 + 0.0074735841641 0.3455934045068 9.40408 0.7 0.8 Iteration 17 using 34 trial vectors - 0.0000028823412 0.1981678276010 5.39242 - 0.0054408715926 0.3455977344652 9.40420 0.7 1.0 + 0.0000028823412 0.1981678275830 5.39242 + 0.0054408717482 0.3455977344285 9.40420 0.8 0.8 Iteration 18 using 36 trial vectors - 0.0000014735030 0.1981678303452 5.39242 - 0.0053576020573 0.3455570251624 9.40309 0.8 1.0 + 0.0000014735031 0.1981678303273 5.39242 + 0.0053576021980 0.3455570251233 9.40309 0.9 1.1 Iteration 19 using 38 trial vectors - 0.0000005913642 0.1981678267798 5.39242 - 0.0045008561402 0.3454286052528 9.39959 0.7 1.0 + 0.0000005913642 0.1981678267618 5.39242 + 0.0045008562110 0.3454286052089 9.39959 0.7 0.9 Iteration 20 using 39 trial vectors - 0.0000002988679 0.1981678269931 5.39242 - 0.0024644465222 0.3454163631347 9.39926 0.4 0.6 + 0.0000002988679 0.1981678269752 5.39242 + 0.0024644465369 0.3454163630908 9.39926 0.5 0.6 Iteration 21 using 40 trial vectors - 0.0000002489273 0.1981678265821 5.39242 - 0.0014046037884 0.3454489687602 9.40015 0.4 0.6 + 0.0000002489273 0.1981678265641 5.39242 + 0.0014046037894 0.3454489687175 9.40015 0.5 0.5 Iteration 22 using 41 trial vectors - 0.0000002442292 0.1981678265238 5.39242 - 0.0007834388984 0.3454403161760 9.39991 0.5 0.6 + 0.0000002442292 0.1981678265058 5.39242 + 0.0007834389003 0.3454403161330 9.39991 0.5 0.5 Iteration 23 using 42 trial vectors - 0.0000002446149 0.1981678264762 5.39242 - 0.0004659949041 0.3454458976649 9.40007 0.4 0.6 + 0.0000002446149 0.1981678264582 5.39242 + 0.0004659949088 0.3454458976222 9.40007 0.4 0.5 Iteration 24 using 43 trial vectors - 0.0000002452478 0.1981678265081 5.39242 - 0.0002522863137 0.3454424864109 9.39997 0.5 0.6 + 0.0000002452478 0.1981678264901 5.39242 + 0.0002522863146 0.3454424863680 9.39997 0.5 0.6 Iteration 25 using 44 trial vectors - 0.0000002453198 0.1981678265089 5.39242 - 0.0001272644982 0.3454429395250 9.39998 0.5 0.6 + 0.0000002453198 0.1981678264909 5.39242 + 0.0001272644977 0.3454429394821 9.39998 0.5 0.6 Iteration 26 using 45 trial vectors - 0.0000002431776 0.1981678264835 5.39242 - 0.0000588120568 0.3454421715849 9.39996 0.5 0.6 + 0.0000002431776 0.1981678264655 5.39242 + 0.0000588120563 0.3454421715419 9.39996 0.5 0.6 Iteration 27 using 46 trial vectors - 0.0000002432442 0.1981678264535 5.39242 - 0.0000254433010 0.3454424365444 9.39997 0.5 0.6 + 0.0000002432442 0.1981678264355 5.39242 + 0.0000254433008 0.3454424365015 9.39997 0.5 0.6 Iteration 28 using 47 trial vectors - 0.0000002428996 0.1981678263588 5.39242 - 0.0000116170016 0.3454423285809 9.39997 0.5 0.6 + 0.0000002428996 0.1981678263409 5.39242 + 0.0000116170016 0.3454423285380 9.39997 0.6 0.7 Iteration 29 using 48 trial vectors - 0.0000002430023 0.1981678264039 5.39242 - 0.0000054841513 0.3454423363523 9.39997 0.5 0.6 + 0.0000002430023 0.1981678263859 5.39242 + 0.0000054841513 0.3454423363094 9.39997 0.5 0.6 Iteration 30 using 49 trial vectors - 0.0000002430077 0.1981678264019 5.39242 - 0.0000025609368 0.3454423519443 9.39997 0.5 0.6 + 0.0000002430077 0.1981678263840 5.39242 + 0.0000025609367 0.3454423519013 9.39997 0.5 0.6 Iteration 31 using 50 trial vectors - 0.0000002439553 0.1981678263969 5.39242 - 0.0000012812301 0.3454423605887 9.39997 0.5 0.6 + 0.0000002439553 0.1981678263789 5.39242 + 0.0000012812301 0.3454423605458 9.39997 0.6 0.7 Iteration 32 using 51 trial vectors - 0.0000002444529 0.1981678264675 5.39242 - 0.0000007198078 0.3454423684125 9.39997 0.5 0.6 + 0.0000002444529 0.1981678264495 5.39242 + 0.0000007198077 0.3454423683696 9.39997 0.5 0.6 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.198167826449489 + / eV = 5.392423219793108 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 24a1 (alpha) --- 10b2 (alpha) -0.1762424775 - 13b1 (alpha) --- 12a2 (alpha) -0.8099019406 - 25b2 (alpha) --- 11a1 (alpha) 0.1381387253 + 24a1 (alpha) --- 10b2 (alpha) 0.1762424783 + 13b1 (alpha) --- 12a2 (alpha) 0.8099019406 + 25b2 (alpha) --- 11a1 (alpha) -0.1381387259 Doubles contributions - 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 9b1 (beta ) 0.2804617470 - 13b1 (alpha) 13b1 (beta ) --- 9b1 (alpha) 12a2 (beta ) 0.2804617470 + 13b1 (alpha) 13b1 (beta ) --- 12a2 (alpha) 9b1 (beta ) -0.2804617470 + 13b1 (alpha) 13b1 (beta ) --- 9b1 (alpha) 12a2 (beta ) -0.2804617470 + ------------------ + + Excited state root 2 + Excitation energy / hartree = 0.345442368369607 + / eV = 9.399969115427476 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 15a1 (alpha) --- 10b2 (alpha) 0.4032123370 - 16a1 (alpha) --- 10b2 (alpha) 0.1556059533 - 18a1 (alpha) --- 10b2 (alpha) -0.3431719175 - 24a1 (alpha) --- 10b2 (alpha) -0.6201693114 - 29a1 (alpha) --- 10b2 (alpha) 0.1601124433 - 14b2 (alpha) --- 11a1 (alpha) -0.2081738421 - 25b2 (alpha) --- 11a1 (alpha) -0.2265068095 - 28b2 (alpha) --- 11a1 (alpha) -0.1065661245 + 15a1 (alpha) --- 10b2 (alpha) -0.4032123369 + 16a1 (alpha) --- 10b2 (alpha) -0.1556059590 + 18a1 (alpha) --- 10b2 (alpha) 0.3431719188 + 24a1 (alpha) --- 10b2 (alpha) 0.6201693117 + 29a1 (alpha) --- 10b2 (alpha) -0.1601124354 + 14b2 (alpha) --- 11a1 (alpha) -0.2081738445 + 25b2 (alpha) --- 11a1 (alpha) 0.2265068110 + 28b2 (alpha) --- 11a1 (alpha) -0.1065661218 Doubles contributions - R0: 0.00000000000000 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.8 1.0 - creom_N i2_1 nr of boxes 210 - creom_N i2_2 nr of boxes 325 - creom_N i2_3 nr of boxes 210 - creom_N i2_4 nr of boxes 325 +CR-EOMCCSD(T) Intermediates cpu wall time 0.7 0.8 + creom_N i2_1 nr of boxes 210 + creom_N i2_2 nr of boxes 325 + creom_N i2_3 nr of boxes 210 + creom_N i2_4 nr of boxes 325 -CR-EOMCCSD(T) triples loop cpu wall 4.6 4.8 +CR-EOMCCSD(T) triples loop cpu wall 2.0 2.0 - CR-EOMCCSD(T) total energy / hartree = -224.784676167055153 + CR-EOMCCSD(T) total energy / hartree = -224.784676167007120 CR-EOMCCSD(T) excitation energy (eV) = 4.75386 - - R0: 0.00000000000000 + +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 0.8 1.0 - creom_N i2_1 nr of boxes 210 - creom_N i2_2 nr of boxes 325 - creom_N i2_3 nr of boxes 210 - creom_N i2_4 nr of boxes 325 +CR-EOMCCSD(T) Intermediates cpu wall time 0.7 0.8 + creom_N i2_1 nr of boxes 210 + creom_N i2_2 nr of boxes 325 + creom_N i2_3 nr of boxes 210 + creom_N i2_4 nr of boxes 325 -CR-EOMCCSD(T) triples loop cpu wall 4.6 4.8 +CR-EOMCCSD(T) triples loop cpu wall 2.0 2.1 - CR-EOMCCSD(T) total energy / hartree = -224.617185777962135 + CR-EOMCCSD(T) total energy / hartree = -224.617185777950596 CR-EOMCCSD(T) excitation energy (eV) = 9.31151 + - - Parallel integral file used 40 records with 0 large values - - - Task times cpu: 145.1s wall: 160.9s + Task times cpu: 115.9s wall: 136.0s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1698,11 +1730,12 @@ CR-EOMCCSD(T) triples loop cpu wall 4.6 4.8 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6.99e+04 6.99e+04 3.63e+06 7.85e+04 6.20e+05 0 0 8.05e+06 -number of processes/call 1.10e+00 1.05e+00 1.07e+00 0.00e+00 0.00e+00 -bytes total: 7.70e+10 6.99e+08 7.01e+09 0.00e+00 0.00e+00 6.44e+07 -bytes remote: 5.27e+10 5.19e+08 5.23e+09 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 122991544 bytes +calls: 6.99e+04 6.99e+04 4.84e+06 8.21e+04 8.27e+05 0 0 2.39e+06 +number of processes/call 1.33e+12 -3.13e+13 1.10e+13 0.00e+00 0.00e+00 +bytes total: 5.53e+10 4.50e+08 5.11e+09 0.00e+00 0.00e+00 1.92e+07 +bytes remote: 3.03e+10 2.91e+08 3.38e+09 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 164005616 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1711,25 +1744,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 18 42 + maximum number of blocks 17 42 current total bytes 0 0 - maximum total bytes 5282904 22510640 - maximum total K-bytes 5283 22511 - maximum total M-bytes 6 23 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 80152 22510936 + maximum total K-bytes 81 22511 + maximum total M-bytes 1 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 @@ -1737,21 +1763,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + 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, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - AUTHORS & CONTRIBUTORS - ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - Total times cpu: 145.1s wall: 160.9s + Total times cpu: 115.9s wall: 136.0s diff --git a/QA/tests/tce_eomsd_eomsol1/tce_eomsd_eomsol1.out b/QA/tests/tce_eomsd_eomsol1/tce_eomsd_eomsol1.out index cfd8cf3f13..1f4c0e68a5 100644 --- a/QA/tests/tce_eomsd_eomsol1/tce_eomsd_eomsol1.out +++ b/QA/tests/tce_eomsd_eomsol1/tce_eomsd_eomsol1.out @@ -1,5 +1,5 @@ - argument 1 = tce_eomsd_eomsol1.nw - + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_eomsd_eomsol1/tce_eomsd_eomsol1.nw + ============================== echo of input deck ============================== @@ -7,6 +7,8 @@ title "tce_eomccsd_eomsol1" echo start tce_eomccsd_eomsol1 +memory stack 800 mb heap 100 mb global 1000 mb + geometry units angstrom N .034130 -.986909 .000000 N -1.173397 .981920 .000000 @@ -53,26 +55,26 @@ task tce energy - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2018 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 -------------- @@ -88,49 +90,51 @@ task tce energy Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/../bin/LINUX64/nwchem - date = Mon Oct 24 15:40:05 2011 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Thu Sep 26 23:37:52 2019 - compiled = Mon_Oct_24_13:55:12_2011 - source = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26 - nwchem branch = Development - input = tce_eomsd_eomsol1.nw - prefix = tce_eomccsd_eomsol1. - data base = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_eomccsd_eomsol1.db - status = startup - nproc = 4 - time left = -1s + compiled = Thu_Sep_26_22:43:35_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem + nwchem branch = Development + nwchem revision = cd4eb9a3 + ga revision = 5.7.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_eomsd_eomsol1/tce_eomsd_eomsol1.nw + prefix = tce_eomccsd_eomsol1. + data base = ./tce_eomccsd_eomsol1.db + status = startup + nproc = 3 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes + stack = 104857601 doubles = 800.0 Mbytes + global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack) + total = 249036797 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir - - - - + + 0 permanent = . + 0 scratch = . + + + + NWChem Input Module ------------------- - - + + tce_eomccsd_eomsol1 ------------------- - ncenter= 12 Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -140,13 +144,15 @@ task tce energy ------ auto-z ------ - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 -0.98690909 -0.03391701 0.00000000 @@ -161,15 +167,15 @@ task tce energy 10 H 1.0000 1.43858902 2.06903712 0.00000000 11 H 1.0000 2.77659979 0.12311075 0.00000000 12 H 1.0000 1.67255832 -2.11340416 0.00000000 - + Atomic Mass ----------- - + N 14.003070 C 12.000000 O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 357.1599590286 @@ -177,27 +183,27 @@ task tce energy ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 12 - + Symmetry unique atoms - + 1 2 3 4 5 6 7 8 9 10 11 12 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 3 1.38014 @@ -206,7 +212,7 @@ task tce energy 4 Stretch 2 3 1.39083 5 Stretch 2 4 1.37059 6 Stretch 2 10 1.00604 - 7 Stretch 3 8 1.20841 + 7 Stretch 3 8 1.20842 8 Stretch 4 5 1.34260 9 Stretch 4 11 1.08083 10 Stretch 5 6 1.45592 @@ -254,8 +260,8 @@ task tce energy 52 Torsion 8 3 2 10 0.00000 53 Torsion 10 2 4 11 0.00000 54 Torsion 11 4 5 12 0.00000 - - + + XYZ format geometry ------------------- 12 @@ -272,7 +278,7 @@ task tce energy H 1.43858902 2.06903712 0.00000000 H 2.77659979 0.12311075 0.00000000 H 1.67255832 -2.11340416 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -325,9 +331,6 @@ task tce energy - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (cartesian) @@ -349,19 +352,19 @@ task tce energy 1 S 4.02343300E+01 0.232241 1 S 1.28202100E+01 0.469070 1 S 4.39043700E+00 0.360455 - + 2 S 1.16263580E+01 -0.114961 2 S 2.71628000E+00 -0.169118 2 S 7.72218000E-01 1.145852 - + 3 P 1.16263580E+01 0.067580 3 P 2.71628000E+00 0.323907 3 P 7.72218000E-01 0.740895 - + 4 S 2.12031300E-01 1.000000 - + 5 P 2.12031300E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -372,19 +375,19 @@ task tce energy 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -395,19 +398,19 @@ task tce energy 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -415,9 +418,9 @@ task tce energy 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -432,11 +435,11 @@ task tce energy NWChem SCF Module ----------------- - - + + tce_eomccsd_eomsol1 - - + + ao basis = "ao basis" functions = 80 @@ -446,7 +449,7 @@ task tce energy charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_eomccsd_eomsol1.movecs + output vectors = ./tce_eomccsd_eomsol1.movecs use symmetry = T symmetry adapt = T @@ -463,19 +466,19 @@ task tce energy Symmetry analysis of basis -------------------------- - + a' 64 a" 16 - + Forming initial guess at 0.1s - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -410.73012770 - + Non-variational initial energy ------------------------------ @@ -484,17 +487,17 @@ task tce energy 2-e energy = 495.234651 HOMO = -0.259864 LUMO = 0.009758 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a' 7 a' 8 a' 9 a' 10 a' 11 a' 12 a' 13 a' 14 a' 15 a' @@ -503,9 +506,9 @@ task tce energy 26 a' 27 a' 28 a" 29 a" 30 a" 31 a" 32 a' 33 a' 34 a' 35 a" 36 a' 37 a' 38 a' 39 a' + - - Starting SCF solution at 0.5s + Starting SCF solution at 0.3s @@ -518,49 +521,38 @@ task tce energy ---------------------------------------------- - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_eomccsd_eomsol1.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 2317 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.882D+05 #integrals = 2.648D+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -412.0371879834 1.90D+00 4.66D-01 1.6 - 2 -412.2491522624 5.41D-01 8.39D-02 1.7 - 3 -412.2785048583 2.25D-02 5.11D-03 1.8 - 4 -412.2786222528 4.55D-04 8.14D-05 2.0 - 5 -412.2786222838 1.13D-07 1.72D-08 2.3 - 6 -412.2786222838 9.25D-12 2.00D-12 2.6 + 1 -412.0371879801 1.90D+00 4.66D-01 0.8 + 2 -412.2491522590 5.41D-01 8.39D-02 1.8 + 3 -412.2785048547 2.25D-02 5.11D-03 3.3 + 4 -412.2786222496 4.56D-04 8.14D-05 5.2 + 5 -412.2786222806 1.10D-07 1.68D-08 8.8 + ga_iter_lsolve: convergence stagnant ... aborting solve + 6 -412.2786222806 5.19D-11 1.10D-11 12.2 Final RHF results ------------------ - Total SCF energy = -412.278622283758 - One-electron energy = -1269.561794694685 - Two-electron energy = 500.123213382284 + Total SCF energy = -412.278622280576 + One-electron energy = -1269.561794690306 + Two-electron energy = 500.123213381086 Nuclear repulsion energy = 357.159959028643 - Time for solution = 2.1s - + Time for solution = 11.9s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a' 7 a' 8 a' 9 a' 10 a' 11 a' 12 a' 13 a' 14 a' 15 a' @@ -569,148 +561,148 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 a' 27 a' 28 a" 29 a" 30 a" 31 a" 32 a' 33 a' 34 a' 35 a' 36 a" 37 a' 38 a' 39 a' - + Final eigenvalues ----------------- 1 - 1 -20.5631 - 2 -20.5581 - 3 -15.6517 - 4 -15.6352 - 5 -11.4442 - 6 -11.4020 - 7 -11.3522 - 8 -11.2663 - 9 -1.4631 - 10 -1.4287 - 11 -1.3262 - 12 -1.2537 - 13 -1.0992 - 14 -0.9407 - 15 -0.9087 - 16 -0.8122 - 17 -0.7760 - 18 -0.7192 - 19 -0.6770 - 20 -0.6759 - 21 -0.6520 - 22 -0.6152 - 23 -0.6042 - 24 -0.5775 - 25 -0.5293 - 26 -0.4812 - 27 -0.4468 - 28 -0.4315 - 29 -0.3668 - 30 0.0932 - 31 0.1645 - 32 0.1888 - 33 0.2451 - 34 0.2531 - 35 0.2960 - 36 0.3040 - 37 0.3631 - 38 0.3894 - 39 0.4181 - + 1 -20.5631 + 2 -20.5581 + 3 -15.6517 + 4 -15.6352 + 5 -11.4442 + 6 -11.4020 + 7 -11.3522 + 8 -11.2663 + 9 -1.4631 + 10 -1.4287 + 11 -1.3262 + 12 -1.2537 + 13 -1.0992 + 14 -0.9407 + 15 -0.9087 + 16 -0.8122 + 17 -0.7760 + 18 -0.7192 + 19 -0.6770 + 20 -0.6759 + 21 -0.6520 + 22 -0.6152 + 23 -0.6042 + 24 -0.5775 + 25 -0.5293 + 26 -0.4812 + 27 -0.4468 + 28 -0.4315 + 29 -0.3668 + 30 0.0932 + 31 0.1645 + 32 0.1888 + 33 0.2451 + 34 0.2531 + 35 0.2960 + 36 0.3040 + 37 0.3631 + 38 0.3894 + 39 0.4181 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 9 Occ=2.000000D+00 E=-1.463088D+00 Symmetry=a' - MO Center= -6.2D-01, 1.3D+00, -1.0D-16, r^2= 2.0D+00 + MO Center= -6.2D-01, 1.3D+00, 2.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.335581 8 O s 65 0.329811 8 O s 20 0.275392 3 C s 6 0.162573 1 N s 15 0.163078 2 N s 64 -0.152022 8 O s - + Vector 10 Occ=2.000000D+00 E=-1.428660D+00 Symmetry=a' - MO Center= -7.9D-01, -1.4D+00, 1.2D-16, r^2= 2.2D+00 + MO Center= -7.9D-01, -1.4D+00, -2.3D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.411999 7 O s 56 0.375587 7 O s 47 0.241387 6 C s 55 -0.174208 7 O s 69 -0.169505 8 O s - + Vector 11 Occ=2.000000D+00 E=-1.326222D+00 Symmetry=a' - MO Center= 3.5D-01, 8.3D-01, -1.5D-16, r^2= 2.4D+00 + MO Center= 3.5D-01, 8.3D-01, -3.9D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.384693 2 N s 11 0.293704 2 N s 69 -0.246812 8 O s 65 -0.215044 8 O s 6 0.188954 1 N s 29 0.169045 4 C s - + Vector 12 Occ=2.000000D+00 E=-1.253736D+00 Symmetry=a' - MO Center= -3.9D-01, 1.5D-01, 1.5D-16, r^2= 2.3D+00 + MO Center= -3.9D-01, 1.5D-01, -1.6D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.444027 1 N s 2 0.342401 1 N s 15 -0.249300 2 N s 11 -0.204865 2 N s 1 -0.167554 1 N s 60 -0.162985 7 O s 49 0.151819 6 C py - + Vector 13 Occ=2.000000D+00 E=-1.099183D+00 Symmetry=a' - MO Center= 9.6D-01, -4.0D-01, 1.1D-16, r^2= 2.2D+00 + MO Center= 9.6D-01, -4.0D-01, 1.0D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.303278 5 C s 29 0.234545 4 C s 42 0.193022 5 C s 15 -0.183322 2 N s 33 0.164074 4 C s 37 -0.153217 5 C s - + Vector 14 Occ=2.000000D+00 E=-9.407187D-01 Symmetry=a' - MO Center= 5.9D-01, 1.1D-01, 1.3D-16, r^2= 3.1D+00 + MO Center= 5.9D-01, 1.1D-01, 4.2D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.248536 2 N px 29 0.220531 4 C s 21 -0.177288 3 C px 48 -0.158723 6 C px 3 -0.153608 1 N px - + Vector 15 Occ=2.000000D+00 E=-9.087184D-01 Symmetry=a' - MO Center= -2.1D-01, 9.6D-02, -5.8D-17, r^2= 2.9D+00 + MO Center= -2.1D-01, 9.6D-02, 1.2D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.325266 1 N py 20 0.213699 3 C s 47 -0.207310 6 C s 8 0.192222 1 N py 22 -0.180268 3 C py 60 0.162820 7 O s 49 -0.159203 6 C py - + Vector 16 Occ=2.000000D+00 E=-8.122034D-01 Symmetry=a' - MO Center= 5.4D-01, 1.9D-01, 2.9D-18, r^2= 3.7D+00 + MO Center= 5.4D-01, 1.9D-01, -2.4D-17, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.318941 2 N py 17 0.218898 2 N py 3 -0.217675 1 N px 75 0.175077 10 H s 7 -0.155712 1 N px 38 0.154657 5 C s - + Vector 17 Occ=2.000000D+00 E=-7.759884D-01 Symmetry=a' - MO Center= 3.3D-01, -8.2D-02, -1.4D-16, r^2= 3.3D+00 + MO Center= 3.3D-01, -8.2D-02, -4.8D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.257116 2 N px 31 0.235048 4 C py 21 -0.229264 3 C px 48 0.230058 6 C px 39 -0.208075 5 C px 4 0.201157 1 N py 16 0.159080 2 N px - + Vector 18 Occ=2.000000D+00 E=-7.191759D-01 Symmetry=a' - MO Center= 6.0D-01, 1.7D-01, -2.2D-16, r^2= 3.9D+00 + MO Center= 6.0D-01, 1.7D-01, 9.7D-17, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.329027 4 C px 3 0.316418 1 N px 7 0.212834 1 N px 77 0.213374 11 H s 73 -0.186448 9 H s 13 0.181370 2 N py - + Vector 19 Occ=2.000000D+00 E=-6.769970D-01 Symmetry=a" - MO Center= -1.6D-01, 6.1D-01, 6.7D-16, r^2= 2.8D+00 + MO Center= -1.6D-01, 6.1D-01, -6.8D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.283403 3 C pz 14 0.271899 2 N pz 5 0.268864 1 N pz 68 0.210588 8 O pz 18 0.187041 2 N pz 9 0.182668 1 N pz 50 0.154372 6 C pz - + Vector 20 Occ=2.000000D+00 E=-6.759061D-01 Symmetry=a' - MO Center= -2.7D-01, -3.5D-01, 4.9D-17, r^2= 5.6D+00 + MO Center= -2.7D-01, -3.5D-01, 3.6D-17, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.261423 7 O s 58 -0.227291 7 O py @@ -718,45 +710,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.172868 2 N py 3 0.170536 1 N px 69 0.168876 8 O s 7 0.162463 1 N px 56 0.162581 7 O s 22 -0.158162 3 C py - + Vector 21 Occ=2.000000D+00 E=-6.519601D-01 Symmetry=a' - MO Center= -1.3D-01, 1.0D+00, 5.2D-16, r^2= 5.0D+00 + MO Center= -1.3D-01, 1.0D+00, -3.5D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.357372 8 O py 69 0.282442 8 O s 22 -0.235137 3 C py 40 -0.231818 5 C py 21 0.207881 3 C px 71 0.193679 8 O py 65 0.171450 8 O s 66 -0.163780 8 O px - + Vector 22 Occ=2.000000D+00 E=-6.151901D-01 Symmetry=a' - MO Center= -2.1D-01, -1.1D+00, -4.3D-16, r^2= 4.6D+00 + MO Center= -2.1D-01, -1.1D+00, 9.4D-17, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.367945 7 O py 48 -0.218008 6 C px 49 -0.216009 6 C py 62 0.209677 7 O py 60 -0.208337 7 O s 31 -0.195678 4 C py 40 0.185835 5 C py 66 -0.164815 8 O px - + Vector 23 Occ=2.000000D+00 E=-6.041835D-01 Symmetry=a' - MO Center= 5.8D-01, -7.7D-01, -3.3D-16, r^2= 4.4D+00 + MO Center= 5.8D-01, -7.7D-01, 1.0D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.231467 5 C py 79 -0.227325 12 H s 48 0.211463 6 C px 39 -0.206884 5 C px 67 0.194763 8 O py 57 0.173438 7 O px 44 0.158163 5 C py - + Vector 24 Occ=2.000000D+00 E=-5.774775D-01 Symmetry=a" - MO Center= -4.6D-01, -7.3D-01, -8.7D-16, r^2= 3.7D+00 + MO Center= -4.6D-01, -7.3D-01, 2.0D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.351308 7 O pz 50 0.310241 6 C pz 63 0.236066 7 O pz 14 -0.221735 2 N pz 68 -0.187606 8 O pz 18 -0.173350 2 N pz 54 0.172926 6 C pz 5 0.161757 1 N pz - + Vector 25 Occ=2.000000D+00 E=-5.292884D-01 Symmetry=a" - MO Center= 4.2D-01, 7.8D-01, -3.7D-17, r^2= 3.2D+00 + MO Center= 4.2D-01, 7.8D-01, -1.0D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.327695 2 N pz 68 -0.287369 8 O pz @@ -764,9 +756,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 -0.206605 8 O pz 5 -0.200027 1 N pz 41 0.171514 5 C pz 23 -0.166042 3 C pz 36 0.159488 4 C pz 9 -0.154554 1 N pz - + Vector 26 Occ=2.000000D+00 E=-4.812026D-01 Symmetry=a' - MO Center= -6.8D-01, 1.2D+00, -5.1D-16, r^2= 4.0D+00 + MO Center= -6.8D-01, 1.2D+00, -2.0D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.473424 8 O px 6 0.416815 1 N s @@ -774,9 +766,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.253745 2 N px 67 0.235573 8 O py 25 0.232123 3 C px 57 0.223394 7 O px 12 0.185197 2 N px 26 0.172902 3 C py - + Vector 27 Occ=2.000000D+00 E=-4.468320D-01 Symmetry=a' - MO Center= -7.8D-01, -1.2D+00, -2.5D-16, r^2= 3.9D+00 + MO Center= -7.8D-01, -1.2D+00, -4.6D-20, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.444881 7 O px 8 -0.324578 1 N py @@ -784,17 +776,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.288914 7 O py 4 -0.216334 1 N py 43 0.213010 5 C px 52 0.213586 6 C px 66 -0.203152 8 O px 62 -0.201002 7 O py - + Vector 28 Occ=2.000000D+00 E=-4.314588D-01 Symmetry=a" - MO Center= -9.9D-01, -2.6D-02, 1.9D-15, r^2= 3.5D+00 + MO Center= -9.9D-01, -2.6D-02, -8.9D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.430927 1 N pz 9 0.426844 1 N pz 68 -0.325162 8 O pz 59 -0.318151 7 O pz 72 -0.262139 8 O pz 63 -0.251564 7 O pz - + Vector 29 Occ=2.000000D+00 E=-3.668177D-01 Symmetry=a" - MO Center= 7.8D-01, -3.3D-01, -6.4D-16, r^2= 3.6D+00 + MO Center= 7.8D-01, -3.3D-01, -4.8D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.364600 5 C pz 18 -0.342210 2 N pz @@ -802,7 +794,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.225409 4 C pz 59 -0.215753 7 O pz 36 0.203106 4 C pz 63 -0.183365 7 O pz 68 0.182122 8 O pz 72 0.153129 8 O pz - + Vector 30 Occ=0.000000D+00 E= 9.324948D-02 Symmetry=a" MO Center= 7.6D-01, -6.2D-01, 9.4D-17, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -812,9 +804,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 63 0.289624 7 O pz 18 -0.270444 2 N pz 50 -0.266329 6 C pz 9 0.242087 1 N pz 59 0.228798 7 O pz 41 -0.207204 5 C pz - + Vector 31 Occ=0.000000D+00 E= 1.645355D-01 Symmetry=a" - MO Center= -3.6D-01, 5.2D-01, -2.0D-16, r^2= 3.6D+00 + MO Center= -3.6D-01, 5.2D-01, -1.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.630381 3 C pz 23 0.467127 3 C pz @@ -822,9 +814,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.347349 5 C pz 68 -0.298126 8 O pz 50 -0.272470 6 C pz 63 0.262660 7 O pz 18 -0.258184 2 N pz 59 0.185987 7 O pz - + Vector 32 Occ=0.000000D+00 E= 1.887850D-01 Symmetry=a' - MO Center= 1.8D+00, 1.2D+00, -4.1D-17, r^2= 5.1D+00 + MO Center= 1.8D+00, 1.2D+00, -2.4D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.376035 10 H s 78 1.077465 11 H s @@ -832,9 +824,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 80 0.557962 12 H s 17 -0.532086 2 N py 34 -0.467587 4 C px 74 0.425238 9 H s 44 0.352945 5 C py 16 -0.277607 2 N px - + Vector 33 Occ=0.000000D+00 E= 2.450592D-01 Symmetry=a' - MO Center= -1.3D+00, -1.2D-02, 1.0D-16, r^2= 6.0D+00 + MO Center= -1.3D+00, -1.2D-02, 1.9D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.777236 9 H s 78 -1.018157 11 H s @@ -842,49 +834,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.655650 4 C px 33 0.367369 4 C s 44 0.255349 5 C py 42 0.234720 5 C s 53 -0.226988 6 C py 3 0.212611 1 N px - + Vector 34 Occ=0.000000D+00 E= 2.530534D-01 Symmetry=a' - MO Center= 1.8D+00, 4.4D-01, 3.4D-16, r^2= 6.6D+00 + MO Center= 1.8D+00, 4.4D-01, 1.1D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.332788 11 H s 76 -1.268684 10 H s - 15 1.105114 2 N s 42 -1.106362 5 C s - 33 -1.073562 4 C s 80 0.982956 12 H s - 34 -0.654690 4 C px 74 0.489430 9 H s - 44 0.467217 5 C py 17 0.442381 2 N py - + 78 -1.332788 11 H s 76 1.268684 10 H s + 15 -1.105114 2 N s 42 1.106362 5 C s + 33 1.073562 4 C s 80 -0.982956 12 H s + 34 0.654690 4 C px 74 -0.489431 9 H s + 44 -0.467217 5 C py 17 -0.442381 2 N py + Vector 35 Occ=0.000000D+00 E= 2.960251D-01 Symmetry=a' - MO Center= 1.9D+00, -1.6D+00, 2.1D-16, r^2= 4.8D+00 + MO Center= 1.9D+00, -1.6D+00, 9.8D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.246767 12 H s 78 -1.353074 11 H s 44 1.222477 5 C py 43 -1.109461 5 C px 34 1.028216 4 C px 42 -0.938402 5 C s - 33 0.737550 4 C s 6 0.540164 1 N s + 33 0.737549 4 C s 6 0.540164 1 N s 74 -0.437815 9 H s 51 -0.352947 6 C s - + Vector 36 Occ=0.000000D+00 E= 3.040471D-01 Symmetry=a" - MO Center= 1.4D-01, -4.1D-01, -1.6D-15, r^2= 3.8D+00 + MO Center= 1.4D-01, -4.1D-01, -6.0D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.700217 6 C pz 45 -0.665371 5 C pz - 36 0.557280 4 C pz 27 0.517815 3 C pz - 9 -0.439858 1 N pz 50 0.386066 6 C pz - 18 -0.372456 2 N pz 63 -0.345226 7 O pz - 23 0.294671 3 C pz 41 -0.270302 5 C pz - + 54 -0.700217 6 C pz 45 0.665371 5 C pz + 36 -0.557280 4 C pz 27 -0.517815 3 C pz + 9 0.439858 1 N pz 50 -0.386066 6 C pz + 18 0.372456 2 N pz 63 0.345226 7 O pz + 23 -0.294671 3 C pz 41 0.270302 5 C pz + Vector 37 Occ=0.000000D+00 E= 3.630512D-01 Symmetry=a' - MO Center= 1.2D+00, 3.0D-02, -3.5D-16, r^2= 3.9D+00 + MO Center= 1.2D+00, 3.0D-02, 1.0D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.758012 2 N s 51 1.698214 6 C s 35 -1.391849 4 C py 42 -1.358929 5 C s - 17 -1.287728 2 N py 33 -1.076072 4 C s - 24 -1.031804 3 C s 34 0.907358 4 C px + 17 -1.287728 2 N py 33 -1.076073 4 C s + 24 -1.031803 3 C s 34 0.907358 4 C px 76 0.883216 10 H s 43 0.554315 5 C px - + Vector 38 Occ=0.000000D+00 E= 3.893612D-01 Symmetry=a' - MO Center= -4.8D-01, 3.6D-01, -1.1D-16, r^2= 3.6D+00 + MO Center= -4.8D-01, 3.6D-01, 2.0D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.745281 3 C s 51 1.725720 6 C s @@ -892,47 +884,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.812323 4 C s 7 -0.643782 1 N px 60 -0.601749 7 O s 71 0.590499 8 O py 43 0.570562 5 C px 15 -0.548843 2 N s - - Vector 39 Occ=0.000000D+00 E= 4.180711D-01 Symmetry=a' - MO Center= -1.4D-01, -1.2D+00, 4.8D-17, r^2= 4.5D+00 + + Vector 39 Occ=0.000000D+00 E= 4.180710D-01 Symmetry=a' + MO Center= -1.4D-01, -1.2D+00, -3.6D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.838679 6 C py 60 1.800181 7 O s - 52 1.753598 6 C px 43 1.701284 5 C px + 52 1.753597 6 C px 43 1.701284 5 C px 35 1.230557 4 C py 26 0.745198 3 C py - 69 -0.624190 8 O s 62 0.602345 7 O py + 69 -0.624191 8 O s 62 0.602345 7 O py 16 -0.469585 2 N px 51 0.439096 6 C s - + Vector 40 Occ=0.000000D+00 E= 4.379474D-01 Symmetry=a' - MO Center= 3.2D-01, 6.6D-01, 1.9D-16, r^2= 4.6D+00 + MO Center= 3.2D-01, 6.6D-01, 1.8D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.064997 4 C s 26 1.981207 3 C py - 44 -1.521615 5 C py 24 -1.413122 3 C s + 33 2.064998 4 C s 26 1.981206 3 C py + 44 -1.521615 5 C py 24 -1.413121 3 C s 25 -1.420177 3 C px 69 -1.366008 8 O s - 16 -1.130306 2 N px 34 -1.120285 4 C px + 16 -1.130305 2 N px 34 -1.120286 4 C px 7 0.820206 1 N px 8 0.808360 1 N py - + Vector 41 Occ=0.000000D+00 E= 4.960987D-01 Symmetry=a' - MO Center= 4.5D-02, 2.3D-01, 9.0D-16, r^2= 5.1D+00 + MO Center= 4.5D-02, 2.3D-01, 3.4D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.781828 3 C s 51 -2.002589 6 C s + 24 2.781828 3 C s 51 -2.002588 6 C s 42 -1.915289 5 C s 35 -1.869586 4 C py - 69 -1.661392 8 O s 26 1.347872 3 C py - 6 1.317593 1 N s 52 1.300699 6 C px + 69 -1.661392 8 O s 26 1.347871 3 C py + 6 1.317593 1 N s 52 1.300700 6 C px 8 -1.250653 1 N py 16 1.161436 2 N px - + Vector 42 Occ=0.000000D+00 E= 5.359650D-01 Symmetry=a' - MO Center= 2.3D-01, -1.4D-01, 2.1D-16, r^2= 4.9D+00 + MO Center= 2.3D-01, -1.4D-01, 3.6D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.153999 4 C s 6 -2.066094 1 N s - 51 -2.018209 6 C s 53 1.858833 6 C py - 44 -1.730297 5 C py 60 1.663987 7 O s - 35 -1.634750 4 C py 26 -1.545566 3 C py - 24 1.466784 3 C s 42 -1.396219 5 C s - + 33 -2.153999 4 C s 6 2.066094 1 N s + 51 2.018210 6 C s 53 -1.858833 6 C py + 44 1.730297 5 C py 60 -1.663987 7 O s + 35 1.634751 4 C py 26 1.545566 3 C py + 24 -1.466784 3 C s 42 1.396219 5 C s + center of mass -------------- @@ -940,10 +932,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 892.471327895643 0.000000000000 0.000000000000 - 0.000000000000 461.966741462078 0.000000000000 - 0.000000000000 0.000000000000 1354.438069357721 - + 892.471327895643 -0.000000000000 0.000000000000 + -0.000000000000 461.966741462078 0.000000000000 + 0.000000000000 0.000000000000 1354.438069357720 + Mulliken analysis of the total density -------------------------------------- @@ -961,31 +953,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 H 1 0.58 0.49 0.08 11 H 1 0.74 0.53 0.21 12 H 1 0.75 0.52 0.23 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 58.000000 - - 1 1 0 0 1.975620 0.000000 0.000000 + 0 0 0 0 -0.000000 0.000000 58.000000 + + 1 1 0 0 1.975620 0.000000 -0.000000 1 0 1 0 0.498858 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -28.561394 0.000000 260.579374 2 1 1 0 1.797610 0.000000 -0.217199 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -45.629482 0.000000 461.850471 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -34.805003 0.000000 0.000000 - - - Parallel integral file used 63 records with 0 large values - + NWChem Extensible Many-Electron Theory Module --------------------------------------------- - + ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). @@ -995,13 +984,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== - + tce_eomccsd_eomsol1 - - + + General Information ------------------- - Number of processors : 4 + Number of processors : 3 Wavefunction type : Restricted Hartree-Fock No. of electrons : 58 Alpha electrons : 29 @@ -1019,7 +1008,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Use of symmetry is : on Symmetry adaption is : on Schwarz screening : 0.10D-09 - + Correlation Information ----------------------- Calculation type : Coupled-cluster singles & doubles w/ perturbation @@ -1039,8 +1028,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Dipole & oscillator str : off I/O scheme : Global Array Library - L-threshold : 0.10D-04 - EOM-threshold : 0.10D-04 + L-threshold : 0.10D-04 + EOM-threshold : 0.10D-04 no EOMCCSD initial starts read in TCE RESTART OPTIONS READ_INT: F @@ -1051,12 +1040,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 WRITE_XA: F READ_IN3: F WRITE_IN3: F - + SLICE: F + D4D5: F + quantumc: F + qrotation: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + Memory Information ------------------ - Available GA space size is 131065600 doubles - Available MA space size is 32740816 doubles - + Available GA space size is 393209600 doubles + Available MA space size is 117937556 doubles + Maximum block size supplied by input Maximum block size 15 doubles @@ -1082,85 +1079,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_eomccsd_eomsol1.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 2317 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.882D+05 #integrals = 2.648D+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - + Fock matrix recomputed 1-e file size = 3392 - 1-e file name = /home/d3y133/nwchem- - Cpu & wall time / sec 1.1 1.2 + 1-e file name = ./tce_eomccsd_eomsol1.f1 + Cpu & wall time / sec 0.5 0.6 4-electron integrals stored in orbital form - + v2 file size = 2799373 4-index algorithm nr. 13 is used imaxsize = 30 imaxsize ichop = 0 - Cpu & wall time / sec 8.7 8.8 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 7 - + Cpu & wall time / sec 4.2 4.3 + T1-number-of-tasks 7 + t1 file size = 695 - t1 file name = /home/d3y133/nwchem- + t1 file name = ./tce_eomccsd_eomsol1.t1 t1 file handle = -998 - T2-number-of-boxes 108 - + T2-number-of-boxes 108 + t2 file size = 917397 - t2 file name = /home/d3y133/nwchem- + t2 file name = ./tce_eomccsd_eomsol1.t2 t2 file handle = -996 CCSD iterations ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- - 1 0.2099089631274 -0.7921802240884 3.2 3.2 0.3 - 2 0.0717319085103 -0.7916520259189 3.2 3.2 0.3 - 3 0.0287190329756 -0.8107015811963 3.2 3.2 0.3 - 4 0.0135304146891 -0.8135278784886 3.2 3.2 0.3 - 5 0.0063743337157 -0.8161061011177 3.2 3.2 0.3 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0018426379148 -0.8174692146963 3.2 3.2 0.3 - 7 0.0009521815018 -0.8175505122731 3.2 3.2 0.3 - 8 0.0005276293809 -0.8175601934749 3.2 3.2 0.3 - 9 0.0003363560598 -0.8175690652926 3.2 3.2 0.3 - 10 0.0002022530065 -0.8175825445269 3.2 3.2 0.3 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000609557864 -0.8175951141874 3.3 3.3 0.3 - 12 0.0000307015868 -0.8175968024062 3.2 3.3 0.3 - 13 0.0000202458812 -0.8175969209831 3.2 3.2 0.3 - 14 0.0000125441387 -0.8175972075581 3.2 3.2 0.3 - 15 0.0000085587578 -0.8175970276740 3.2 3.2 0.3 + 1 0.2099089631468 -0.7921802242054 0.8 0.9 0.1 + 2 0.0717319085009 -0.7916520259692 0.8 0.9 0.1 + 3 0.0287190329678 -0.8107015812518 0.9 1.0 0.1 + 4 0.0135304146867 -0.8135278785363 0.8 0.9 0.1 + 5 0.0063743337139 -0.8161061011657 0.8 0.9 0.1 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0018426379204 -0.8174692147429 0.8 0.9 0.1 + 7 0.0009521815060 -0.8175505123194 0.8 0.9 0.1 + 8 0.0005276293837 -0.8175601935208 0.8 0.9 0.1 + 9 0.0003363560617 -0.8175690653388 0.8 0.9 0.1 + 10 0.0002022530077 -0.8175825445731 0.9 1.0 0.1 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000609557865 -0.8175951142337 0.8 0.9 0.1 + 12 0.0000307015868 -0.8175968024524 0.9 0.9 0.1 + 13 0.0000202458812 -0.8175969210293 0.8 0.9 0.1 + 14 0.0000125441387 -0.8175972076043 0.8 0.9 0.1 + 15 0.0000085587578 -0.8175970277202 0.9 1.0 0.1 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -0.817597027673967 - CCSD total energy / hartree = -413.096219311432037 + CCSD correlation energy / hartree = -0.817597027720175 + CCSD total energy / hartree = -413.096219308296554 Singles contributions Doubles contributions - + Ground-state symmetry is a' - + ========================================= Excited-state calculation ( a' symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 695 - + x2 file size = 917397 EOMCCSD SOLVER TYPE 1 @@ -1173,115 +1153,121 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 using 1 trial vectors - 0.5657084983494 0.3734404254784 10.16184 5.7 5.8 + 0.5657084984310 0.3734404254564 10.16184 1.6 1.8 Iteration 2 using 2 trial vectors - 0.1515159114439 0.2381814320353 6.48125 4.4 4.5 + 0.1515159114496 0.2381814319849 6.48125 1.1 1.2 Iteration 3 using 3 trial vectors - 0.0877869633079 0.2252552571036 6.12951 4.5 4.5 + 0.0877869633337 0.2252552570469 6.12951 1.2 1.3 Iteration 4 using 4 trial vectors - 0.0455104323016 0.2219477300202 6.03951 4.5 4.5 + 0.0455104323121 0.2219477299599 6.03951 1.1 1.2 Iteration 5 using 5 trial vectors - 0.0268149103086 0.2204122494236 5.99773 4.5 4.6 + 0.0268149103212 0.2204122493639 5.99773 1.2 1.4 Iteration 6 using 6 trial vectors - 0.0169456092981 0.2195742326874 5.97492 4.5 4.6 + 0.0169456092733 0.2195742326285 5.97492 1.2 1.3 Iteration 7 using 7 trial vectors - 0.0107697499604 0.2192242297883 5.96540 4.5 4.6 + 0.0107697499316 0.2192242297304 5.96540 1.2 1.3 Iteration 8 using 8 trial vectors - 0.0071463187754 0.2190974815999 5.96195 4.5 4.6 + 0.0071463187526 0.2190974815422 5.96195 1.3 1.4 Iteration 9 using 9 trial vectors - 0.0046466982241 0.2190569240660 5.96084 4.4 4.6 + 0.0046466982149 0.2190569240082 5.96084 1.3 1.3 Iteration 10 using 10 trial vectors - 0.0034737471000 0.2190398984372 5.96038 4.5 4.6 + 0.0034737471000 0.2190398983795 5.96038 1.3 1.4 Iteration 11 using 11 trial vectors - 0.0022359220646 0.2190646772673 5.96106 4.5 4.7 + 0.0022359220660 0.2190646772096 5.96106 1.4 1.5 Iteration 12 using 12 trial vectors - 0.0012626518468 0.2190830706164 5.96156 4.5 4.7 + 0.0012626518458 0.2190830705586 5.96156 1.3 1.3 Iteration 13 using 13 trial vectors - 0.0008657839737 0.2190825417218 5.96154 4.5 4.7 + 0.0008657839752 0.2190825416640 5.96154 1.4 1.5 Iteration 14 using 14 trial vectors - 0.0007622032991 0.2190802003659 5.96148 4.5 4.7 + 0.0007622033032 0.2190802003080 5.96148 1.4 1.5 Iteration 15 using 15 trial vectors - 0.0006331474783 0.2190744581255 5.96132 4.6 4.7 + 0.0006331474828 0.2190744580676 5.96132 1.3 1.5 Iteration 16 using 16 trial vectors - 0.0004441591612 0.2190704426039 5.96121 4.6 4.8 + 0.0004441591640 0.2190704425460 5.96121 1.4 1.5 Iteration 17 using 17 trial vectors - 0.0003022638709 0.2190719368116 5.96125 4.6 4.8 + 0.0003022638726 0.2190719367538 5.96125 1.4 1.6 Iteration 18 using 18 trial vectors - 0.0001778803908 0.2190737767942 5.96130 4.6 4.8 + 0.0001778803913 0.2190737767364 5.96130 1.5 1.9 Iteration 19 using 19 trial vectors - 0.0000997762722 0.2190745737423 5.96133 4.6 4.8 + 0.0000997762722 0.2190745736844 5.96132 1.4 1.4 Iteration 20 using 20 trial vectors - 0.0000673997176 0.2190746294356 5.96133 4.7 4.8 + 0.0000673997176 0.2190746293778 5.96133 1.4 1.5 Iteration 21 using 21 trial vectors - 0.0000580687868 0.2190744617697 5.96132 4.7 4.9 + 0.0000580687869 0.2190744617119 5.96132 1.4 1.5 Iteration 22 using 22 trial vectors - 0.0000468043784 0.2190741713016 5.96131 4.7 4.9 + 0.0000468043784 0.2190741712438 5.96131 1.3 1.4 Iteration 23 using 23 trial vectors - 0.0000281043344 0.2190741306022 5.96131 4.7 4.9 + 0.0000281043343 0.2190741305444 5.96131 1.5 1.6 Iteration 24 using 24 trial vectors - 0.0000147848854 0.2190741912428 5.96131 4.7 4.9 + 0.0000147848853 0.2190741911850 5.96131 1.5 1.6 Iteration 25 using 25 trial vectors - 0.0000075825320 0.2190742006582 5.96131 4.6 4.8 + 0.0000075825319 0.2190742006004 5.96131 1.3 1.4 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.219074200600369 + / eV = 5.961314847827500 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 30a" (alpha) --- 25a" (alpha) -0.1447862765 - 30a" (alpha) --- 29a" (alpha) 0.8514301044 - 31a" (alpha) --- 25a" (alpha) 0.1342245942 - 31a" (alpha) --- 28a" (alpha) -0.1574503214 + 30a" (alpha) --- 25a" (alpha) 0.1447862764 + 30a" (alpha) --- 29a" (alpha) -0.8514301044 + 31a" (alpha) --- 25a" (alpha) -0.1342245940 + 31a" (alpha) --- 28a" (alpha) 0.1574503212 Doubles contributions - 30a" (alpha) 30a" (beta ) --- 29a" (alpha) 29a" (beta ) -0.1050469279 - R0: -3.068704473465801E-002 + 30a" (alpha) 30a" (beta ) --- 29a" (alpha) 29a" (beta ) 0.1050469279 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.030687 -CR-EOMCCSD(T) Intermediates cpu wall time 13.6 14.0 - cr_N i1_1 nr of boxes 148 - cr_N i1_2 nr of boxes 264 - creom_N i2_1 nr of boxes 148 - creom_N i2_2 nr of boxes 264 - creom_N i2_3 nr of boxes 148 - creom_N i2_4 nr of boxes 264 +CR-EOMCCSD(T) Intermediates cpu wall time 3.5 3.8 + cr_N i1_1 nr of boxes 148 + cr_N i1_2 nr of boxes 264 + creom_N i2_1 nr of boxes 148 + creom_N i2_2 nr of boxes 264 + creom_N i2_3 nr of boxes 148 + creom_N i2_4 nr of boxes 264 -CR-EOMCCSD(T) triples loop cpu wall 223.8 224.2 +CR-EOMCCSD(T) triples loop cpu wall 307.2 311.9 - CR-EOMCCSD(T) total energy / hartree = -412.885281823671789 + CR-EOMCCSD(T) total energy / hartree = -412.885281820595310 CR-EOMCCSD(T) excitation energy (eV) = 5.73990 - - + + ========================================= Excited-state calculation ( a" symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 376 - + x2 file size = 713160 EOMCCSD SOLVER TYPE 1 @@ -1294,99 +1280,108 @@ CR-EOMCCSD(T) triples loop cpu wall 223.8 224.2 -------------------------------------------------------------- Iteration 1 using 1 trial vectors - 0.7164784053989 0.4043041934143 11.00168 4.3 4.5 + 0.7164784057232 0.4043041938507 11.00168 1.3 1.5 Iteration 2 using 2 trial vectors - 0.1736239331633 0.2178154276794 5.92706 3.1 3.2 + 0.1736239331302 0.2178154279334 5.92706 0.9 0.9 Iteration 3 using 3 trial vectors - 0.0857462530191 0.2046785836932 5.56959 3.1 3.2 + 0.0857462530558 0.2046785839342 5.56959 0.9 1.0 Iteration 4 using 4 trial vectors - 0.0605102904023 0.1981277073475 5.39133 3.1 3.3 + 0.0605102905750 0.1981277075683 5.39133 0.9 0.9 Iteration 5 using 5 trial vectors - 0.0459218630241 0.1934077446951 5.26289 3.1 3.3 + 0.0459218632339 0.1934077448826 5.26289 0.9 1.1 Iteration 6 using 6 trial vectors - 0.0292104231209 0.1911911354857 5.20258 3.2 3.3 + 0.0292104232503 0.1911911356540 5.20258 0.9 1.0 Iteration 7 using 7 trial vectors - 0.0167042789555 0.1899850826654 5.16976 3.2 3.3 + 0.0167042789985 0.1899850828285 5.16976 1.1 1.1 Iteration 8 using 8 trial vectors - 0.0094400804501 0.1895900811782 5.15901 3.2 3.3 + 0.0094400804880 0.1895900813381 5.15901 0.9 1.0 Iteration 9 using 9 trial vectors - 0.0064537952833 0.1897122114147 5.16233 3.2 3.4 + 0.0064537953302 0.1897122115754 5.16233 1.1 1.2 Iteration 10 using 10 trial vectors - 0.0059514051305 0.1895978206057 5.15922 3.2 3.4 + 0.0059514051976 0.1895978207647 5.15922 0.9 1.0 Iteration 11 using 11 trial vectors - 0.0044000346413 0.1895597504007 5.15819 3.3 3.4 + 0.0044000346917 0.1895597505592 5.15819 1.1 1.1 Iteration 12 using 12 trial vectors - 0.0024196771064 0.1895940123743 5.15912 3.2 3.4 + 0.0024196771312 0.1895940125331 5.15912 1.0 1.0 Iteration 13 using 13 trial vectors - 0.0014569823462 0.1895690463383 5.15844 3.3 3.4 + 0.0014569823595 0.1895690464967 5.15844 1.1 1.2 Iteration 14 using 14 trial vectors - 0.0008400097277 0.1895636888820 5.15829 3.3 3.4 + 0.0008400097361 0.1895636890402 5.15829 1.0 1.1 Iteration 15 using 15 trial vectors - 0.0003700312330 0.1895700466018 5.15847 3.3 3.4 + 0.0003700312356 0.1895700467600 5.15847 1.0 1.1 Iteration 16 using 16 trial vectors - 0.0001562023599 0.1895703240748 5.15847 3.3 3.5 + 0.0001562023602 0.1895703242331 5.15847 1.1 1.1 Iteration 17 using 17 trial vectors - 0.0000768043247 0.1895693217399 5.15845 3.3 3.5 + 0.0000768043233 0.1895693218982 5.15845 1.1 1.2 Iteration 18 using 18 trial vectors - 0.0000450818392 0.1895699936530 5.15846 3.3 3.5 + 0.0000450818374 0.1895699938113 5.15846 1.0 1.1 Iteration 19 using 19 trial vectors - 0.0000287716945 0.1895700553646 5.15847 3.3 3.5 + 0.0000287716930 0.1895700555228 5.15847 1.2 1.2 Iteration 20 using 20 trial vectors - 0.0000164709475 0.1895697437150 5.15846 3.4 3.5 + 0.0000164709467 0.1895697438732 5.15846 1.0 1.1 Iteration 21 using 21 trial vectors - 0.0000088416587 0.1895698382712 5.15846 3.3 3.4 + 0.0000088416583 0.1895698384295 5.15846 1.1 1.2 -------------------------------------------------------------- Iterations converged + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.189569838429468 + / eV = 5.158459962117256 largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 30a" (alpha) --- 26a' (alpha) -0.2312804638 - 30a" (alpha) --- 27a' (alpha) -0.7846526401 - 31a" (alpha) --- 27a' (alpha) -0.2827990915 - 36a" (alpha) --- 27a' (alpha) 0.1984853942 + 30a" (alpha) --- 26a' (alpha) -0.2312804670 + 30a" (alpha) --- 27a' (alpha) -0.7846526392 + 31a" (alpha) --- 27a' (alpha) -0.2827990911 + 36a" (alpha) --- 27a' (alpha) -0.1984853939 Doubles contributions - 30a" (alpha) 30a" (beta ) --- 27a' (alpha) 29a" (beta ) 0.1104366296 - 30a" (alpha) 30a" (beta ) --- 29a" (alpha) 27a' (beta ) 0.1104366296 - R0: 0.00000000000000 + 30a" (alpha) 30a" (beta ) --- 27a' (alpha) 29a" (beta ) 0.1104366294 + 30a" (alpha) 30a" (beta ) --- 29a" (alpha) 27a' (beta ) 0.1104366294 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 8.4 8.6 - creom_N i2_1 nr of boxes 140 - creom_N i2_2 nr of boxes 240 - creom_N i2_3 nr of boxes 148 - creom_N i2_4 nr of boxes 264 +CR-EOMCCSD(T) Intermediates cpu wall time 2.2 2.4 + creom_N i2_1 nr of boxes 140 + creom_N i2_2 nr of boxes 240 + creom_N i2_3 nr of boxes 148 + creom_N i2_4 nr of boxes 264 -CR-EOMCCSD(T) triples loop cpu wall 105.3 105.5 +CR-EOMCCSD(T) triples loop cpu wall 95.6 96.7 - CR-EOMCCSD(T) total energy / hartree = -412.909120651003605 + CR-EOMCCSD(T) total energy / hartree = -412.909120647713735 CR-EOMCCSD(T) excitation energy (eV) = 5.09122 + - - Parallel integral file used 63 records with 0 large values - - - Task times cpu: 596.4s wall: 605.1s + Task times cpu: 493.6s wall: 506.0s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1397,11 +1392,12 @@ CR-EOMCCSD(T) triples loop cpu wall 105.3 105.5 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.15e+04 1.15e+04 9.64e+05 1.52e+04 1.32e+05 0 0 8.16e+05 -number of processes/call 1.05e+00 1.11e+00 1.06e+00 0.00e+00 0.00e+00 -bytes total: 7.93e+10 1.01e+09 9.97e+09 0.00e+00 0.00e+00 6.53e+06 -bytes remote: 5.15e+10 7.52e+08 7.45e+09 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 121608224 bytes +calls: 1.16e+04 1.16e+04 1.26e+06 1.68e+04 1.69e+05 0 0 3.16e+05 +number of processes/call -4.12e+12 -7.76e+13 -5.10e+13 0.00e+00 0.00e+00 +bytes total: 9.49e+10 5.85e+08 9.42e+09 0.00e+00 0.00e+00 2.53e+06 +bytes remote: 5.35e+10 3.75e+08 6.23e+09 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 162173424 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1410,25 +1406,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 18 47 + maximum number of blocks 17 47 current total bytes 0 0 - maximum total bytes 14895432 36573832 - maximum total K-bytes 14896 36574 - maximum total M-bytes 15 37 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 215664 36574824 + maximum total K-bytes 216 36575 + maximum total M-bytes 1 37 + + 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 @@ -1436,21 +1425,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + 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, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - AUTHORS & CONTRIBUTORS - ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - Total times cpu: 596.5s wall: 605.1s + Total times cpu: 493.6s wall: 506.1s diff --git a/QA/tests/tce_eomsd_eomsol2/tce_eomsd_eomsol2.out b/QA/tests/tce_eomsd_eomsol2/tce_eomsd_eomsol2.out index 356fdd9083..a4a598d4e8 100644 --- a/QA/tests/tce_eomsd_eomsol2/tce_eomsd_eomsol2.out +++ b/QA/tests/tce_eomsd_eomsol2/tce_eomsd_eomsol2.out @@ -1,5 +1,5 @@ - argument 1 = tce_eomsd_eomsol2.nw - + argument 1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_eomsd_eomsol2/tce_eomsd_eomsol2.nw + ============================== echo of input deck ============================== @@ -53,26 +53,26 @@ task tce energy - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2018 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 -------------- @@ -88,49 +88,51 @@ task tce energy Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/../bin/LINUX64/nwchem - date = Mon Oct 24 15:50:12 2011 + hostname = durian + program = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem + date = Thu Sep 26 23:46:18 2019 - compiled = Mon_Oct_24_13:55:12_2011 - source = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26 - nwchem branch = Development - input = tce_eomsd_eomsol2.nw - prefix = tce_eomccsd_eomsol2. - data base = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_eomccsd_eomsol2.db - status = startup - nproc = 4 - time left = -1s + compiled = Thu_Sep_26_22:43:35_2019 + source = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem + nwchem branch = Development + nwchem revision = cd4eb9a3 + ga revision = 5.7.0 + use scalapack = T + input = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_eomsd_eomsol2/tce_eomsd_eomsol2.nw + prefix = tce_eomccsd_eomsol2. + data base = ./tce_eomccsd_eomsol2.db + status = startup + nproc = 3 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 208704538 doubles = 1592.3 Mbytes + stack = 208704543 doubles = 1592.3 Mbytes + global = 417409088 doubles = 3184.6 Mbytes (distinct from heap & stack) + total = 834818169 doubles = 6369.2 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir - - - - + + 0 permanent = . + 0 scratch = . + + + + NWChem Input Module ------------------- - - + + tce_eomccsd_eomsol2 ------------------- - ncenter= 12 Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -140,13 +142,15 @@ task tce energy ------ auto-z ------ - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 -0.98690909 -0.03391701 0.00000000 @@ -161,15 +165,15 @@ task tce energy 10 H 1.0000 1.43858902 2.06903712 0.00000000 11 H 1.0000 2.77659979 0.12311075 0.00000000 12 H 1.0000 1.67255832 -2.11340416 0.00000000 - + Atomic Mass ----------- - + N 14.003070 C 12.000000 O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 357.1599590286 @@ -177,27 +181,27 @@ task tce energy ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + -0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 12 - + Symmetry unique atoms - + 1 2 3 4 5 6 7 8 9 10 11 12 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 3 1.38014 @@ -206,7 +210,7 @@ task tce energy 4 Stretch 2 3 1.39083 5 Stretch 2 4 1.37059 6 Stretch 2 10 1.00604 - 7 Stretch 3 8 1.20841 + 7 Stretch 3 8 1.20842 8 Stretch 4 5 1.34260 9 Stretch 4 11 1.08083 10 Stretch 5 6 1.45592 @@ -254,8 +258,8 @@ task tce energy 52 Torsion 8 3 2 10 0.00000 53 Torsion 10 2 4 11 0.00000 54 Torsion 11 4 5 12 0.00000 - - + + XYZ format geometry ------------------- 12 @@ -272,7 +276,7 @@ task tce energy H 1.43858902 2.06903712 0.00000000 H 2.77659979 0.12311075 0.00000000 H 1.67255832 -2.11340416 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -325,9 +329,6 @@ task tce energy - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (cartesian) @@ -349,19 +350,19 @@ task tce energy 1 S 4.02343300E+01 0.232241 1 S 1.28202100E+01 0.469070 1 S 4.39043700E+00 0.360455 - + 2 S 1.16263580E+01 -0.114961 2 S 2.71628000E+00 -0.169118 2 S 7.72218000E-01 1.145852 - + 3 P 1.16263580E+01 0.067580 3 P 2.71628000E+00 0.323907 3 P 7.72218000E-01 0.740895 - + 4 S 2.12031300E-01 1.000000 - + 5 P 2.12031300E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -372,19 +373,19 @@ task tce energy 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -395,19 +396,19 @@ task tce energy 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -415,9 +416,9 @@ task tce energy 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -432,11 +433,11 @@ task tce energy NWChem SCF Module ----------------- - - + + tce_eomccsd_eomsol2 - - + + ao basis = "ao basis" functions = 80 @@ -446,7 +447,7 @@ task tce energy charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_eomccsd_eomsol2.movecs + output vectors = ./tce_eomccsd_eomsol2.movecs use symmetry = T symmetry adapt = T @@ -463,19 +464,19 @@ task tce energy Symmetry analysis of basis -------------------------- - + a' 64 a" 16 + + Forming initial guess at 0.2s - Forming initial guess at 0.1s - - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -410.73012770 - + Non-variational initial energy ------------------------------ @@ -484,17 +485,17 @@ task tce energy 2-e energy = 495.234651 HOMO = -0.259864 LUMO = 0.009758 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a' 7 a' 8 a' 9 a' 10 a' 11 a' 12 a' 13 a' 14 a' 15 a' @@ -503,7 +504,7 @@ task tce energy 26 a' 27 a' 28 a" 29 a" 30 a" 31 a" 32 a' 33 a' 34 a' 35 a" 36 a' 37 a' 38 a' 39 a' - + Starting SCF solution at 0.5s @@ -518,49 +519,38 @@ task tce energy ---------------------------------------------- - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_eomccsd_eomsol2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 2317 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.882D+05 #integrals = 2.648D+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -412.0371879834 1.90D+00 4.66D-01 1.6 - 2 -412.2491522624 5.41D-01 8.39D-02 1.7 - 3 -412.2785048583 2.25D-02 5.11D-03 1.8 - 4 -412.2786222528 4.55D-04 8.14D-05 1.9 - 5 -412.2786222838 1.13D-07 1.72D-08 2.2 - 6 -412.2786222838 9.06D-12 2.02D-12 2.5 + 1 -412.0371879801 1.90D+00 4.66D-01 0.8 + 2 -412.2491522590 5.41D-01 8.39D-02 1.8 + 3 -412.2785048547 2.25D-02 5.11D-03 3.3 + 4 -412.2786222496 4.56D-04 8.14D-05 5.2 + 5 -412.2786222806 1.10D-07 1.68D-08 8.8 + ga_iter_lsolve: convergence stagnant ... aborting solve + 6 -412.2786222806 5.19D-11 1.10D-11 12.1 Final RHF results ------------------ - Total SCF energy = -412.278622283757 - One-electron energy = -1269.561794694686 - Two-electron energy = 500.123213382286 + Total SCF energy = -412.278622280580 + One-electron energy = -1269.561794690307 + Two-electron energy = 500.123213381084 Nuclear repulsion energy = 357.159959028643 - Time for solution = 2.0s - + Time for solution = 11.8s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a' 7 a' 8 a' 9 a' 10 a' 11 a' 12 a' 13 a' 14 a' 15 a' @@ -569,148 +559,148 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 a' 27 a' 28 a" 29 a" 30 a" 31 a" 32 a' 33 a' 34 a' 35 a' 36 a" 37 a' 38 a' 39 a' - + Final eigenvalues ----------------- 1 - 1 -20.5631 - 2 -20.5581 - 3 -15.6517 - 4 -15.6352 - 5 -11.4442 - 6 -11.4020 - 7 -11.3522 - 8 -11.2663 - 9 -1.4631 - 10 -1.4287 - 11 -1.3262 - 12 -1.2537 - 13 -1.0992 - 14 -0.9407 - 15 -0.9087 - 16 -0.8122 - 17 -0.7760 - 18 -0.7192 - 19 -0.6770 - 20 -0.6759 - 21 -0.6520 - 22 -0.6152 - 23 -0.6042 - 24 -0.5775 - 25 -0.5293 - 26 -0.4812 - 27 -0.4468 - 28 -0.4315 - 29 -0.3668 - 30 0.0932 - 31 0.1645 - 32 0.1888 - 33 0.2451 - 34 0.2531 - 35 0.2960 - 36 0.3040 - 37 0.3631 - 38 0.3894 - 39 0.4181 - + 1 -20.5631 + 2 -20.5581 + 3 -15.6517 + 4 -15.6352 + 5 -11.4442 + 6 -11.4020 + 7 -11.3522 + 8 -11.2663 + 9 -1.4631 + 10 -1.4287 + 11 -1.3262 + 12 -1.2537 + 13 -1.0992 + 14 -0.9407 + 15 -0.9087 + 16 -0.8122 + 17 -0.7760 + 18 -0.7192 + 19 -0.6770 + 20 -0.6759 + 21 -0.6520 + 22 -0.6152 + 23 -0.6042 + 24 -0.5775 + 25 -0.5293 + 26 -0.4812 + 27 -0.4468 + 28 -0.4315 + 29 -0.3668 + 30 0.0932 + 31 0.1645 + 32 0.1888 + 33 0.2451 + 34 0.2531 + 35 0.2960 + 36 0.3040 + 37 0.3631 + 38 0.3894 + 39 0.4181 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 9 Occ=2.000000D+00 E=-1.463088D+00 Symmetry=a' - MO Center= -6.2D-01, 1.3D+00, 3.5D-16, r^2= 2.0D+00 + MO Center= -6.2D-01, 1.3D+00, 3.2D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.335581 8 O s 65 0.329811 8 O s 20 0.275392 3 C s 6 0.162573 1 N s 15 0.163078 2 N s 64 -0.152022 8 O s - + Vector 10 Occ=2.000000D+00 E=-1.428660D+00 Symmetry=a' - MO Center= -7.9D-01, -1.4D+00, 3.3D-16, r^2= 2.2D+00 + MO Center= -7.9D-01, -1.4D+00, -4.1D-19, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.411999 7 O s 56 0.375587 7 O s 47 0.241387 6 C s 55 -0.174208 7 O s 69 -0.169505 8 O s - + Vector 11 Occ=2.000000D+00 E=-1.326222D+00 Symmetry=a' - MO Center= 3.5D-01, 8.3D-01, -1.8D-16, r^2= 2.4D+00 + MO Center= 3.5D-01, 8.3D-01, -7.7D-18, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.384693 2 N s 11 0.293704 2 N s 69 -0.246812 8 O s 65 -0.215044 8 O s 6 0.188954 1 N s 29 0.169045 4 C s - + Vector 12 Occ=2.000000D+00 E=-1.253736D+00 Symmetry=a' - MO Center= -3.9D-01, 1.5D-01, 2.9D-16, r^2= 2.3D+00 + MO Center= -3.9D-01, 1.5D-01, 4.4D-18, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.444027 1 N s 2 0.342401 1 N s 15 -0.249300 2 N s 11 -0.204865 2 N s 1 -0.167554 1 N s 60 -0.162985 7 O s 49 0.151819 6 C py - + Vector 13 Occ=2.000000D+00 E=-1.099183D+00 Symmetry=a' - MO Center= 9.6D-01, -4.0D-01, 3.1D-16, r^2= 2.2D+00 + MO Center= 9.6D-01, -4.0D-01, 2.9D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.303278 5 C s 29 0.234545 4 C s 42 0.193022 5 C s 15 -0.183322 2 N s 33 0.164074 4 C s 37 -0.153217 5 C s - + Vector 14 Occ=2.000000D+00 E=-9.407187D-01 Symmetry=a' - MO Center= 5.9D-01, 1.1D-01, 1.8D-17, r^2= 3.1D+00 + MO Center= 5.9D-01, 1.1D-01, -2.4D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.248536 2 N px 29 0.220531 4 C s 21 -0.177288 3 C px 48 -0.158723 6 C px 3 -0.153608 1 N px - + Vector 15 Occ=2.000000D+00 E=-9.087184D-01 Symmetry=a' - MO Center= -2.1D-01, 9.6D-02, 1.2D-16, r^2= 2.9D+00 + MO Center= -2.1D-01, 9.6D-02, -3.8D-17, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.325266 1 N py 20 0.213699 3 C s 47 -0.207310 6 C s 8 0.192222 1 N py 22 -0.180268 3 C py 60 0.162820 7 O s 49 -0.159203 6 C py - + Vector 16 Occ=2.000000D+00 E=-8.122034D-01 Symmetry=a' - MO Center= 5.4D-01, 1.9D-01, -6.9D-18, r^2= 3.7D+00 + MO Center= 5.4D-01, 1.9D-01, -5.4D-17, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.318941 2 N py 17 0.218898 2 N py 3 -0.217675 1 N px 75 0.175077 10 H s 7 -0.155712 1 N px 38 0.154657 5 C s - + Vector 17 Occ=2.000000D+00 E=-7.759884D-01 Symmetry=a' - MO Center= 3.3D-01, -8.2D-02, 2.9D-17, r^2= 3.3D+00 + MO Center= 3.3D-01, -8.2D-02, -8.7D-19, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.257116 2 N px 31 0.235048 4 C py 21 -0.229264 3 C px 48 0.230058 6 C px 39 -0.208075 5 C px 4 0.201157 1 N py 16 0.159080 2 N px - + Vector 18 Occ=2.000000D+00 E=-7.191759D-01 Symmetry=a' - MO Center= 6.0D-01, 1.7D-01, -1.4D-17, r^2= 3.9D+00 + MO Center= 6.0D-01, 1.7D-01, -7.2D-17, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.329027 4 C px 3 0.316418 1 N px 7 0.212834 1 N px 77 0.213374 11 H s 73 -0.186448 9 H s 13 0.181370 2 N py - + Vector 19 Occ=2.000000D+00 E=-6.769970D-01 Symmetry=a" - MO Center= -1.6D-01, 6.1D-01, 6.6D-16, r^2= 2.8D+00 + MO Center= -1.6D-01, 6.1D-01, 1.2D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.283403 3 C pz 14 0.271899 2 N pz 5 0.268864 1 N pz 68 0.210588 8 O pz 18 0.187041 2 N pz 9 0.182668 1 N pz 50 0.154372 6 C pz - + Vector 20 Occ=2.000000D+00 E=-6.759061D-01 Symmetry=a' - MO Center= -2.7D-01, -3.5D-01, -8.0D-16, r^2= 5.6D+00 + MO Center= -2.7D-01, -3.5D-01, -9.2D-17, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.261423 7 O s 58 -0.227291 7 O py @@ -718,45 +708,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.172868 2 N py 3 0.170536 1 N px 69 0.168876 8 O s 7 0.162463 1 N px 56 0.162581 7 O s 22 -0.158162 3 C py - + Vector 21 Occ=2.000000D+00 E=-6.519601D-01 Symmetry=a' - MO Center= -1.3D-01, 1.0D+00, -1.5D-15, r^2= 5.0D+00 + MO Center= -1.3D-01, 1.0D+00, 1.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.357372 8 O py 69 0.282442 8 O s 22 -0.235137 3 C py 40 -0.231818 5 C py 21 0.207881 3 C px 71 0.193679 8 O py 65 0.171450 8 O s 66 -0.163780 8 O px - + Vector 22 Occ=2.000000D+00 E=-6.151901D-01 Symmetry=a' - MO Center= -2.1D-01, -1.1D+00, -1.6D-15, r^2= 4.6D+00 + MO Center= -2.1D-01, -1.1D+00, 3.4D-17, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.367945 7 O py 48 -0.218008 6 C px 49 -0.216009 6 C py 62 0.209677 7 O py 60 -0.208337 7 O s 31 -0.195678 4 C py 40 0.185835 5 C py 66 -0.164815 8 O px - + Vector 23 Occ=2.000000D+00 E=-6.041835D-01 Symmetry=a' - MO Center= 5.8D-01, -7.7D-01, 2.5D-16, r^2= 4.4D+00 + MO Center= 5.8D-01, -7.7D-01, -1.7D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.231467 5 C py 79 -0.227325 12 H s 48 0.211463 6 C px 39 -0.206884 5 C px 67 0.194763 8 O py 57 0.173438 7 O px 44 0.158163 5 C py - + Vector 24 Occ=2.000000D+00 E=-5.774775D-01 Symmetry=a" - MO Center= -4.6D-01, -7.3D-01, 2.2D-15, r^2= 3.7D+00 + MO Center= -4.6D-01, -7.3D-01, -3.5D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.351308 7 O pz 50 0.310241 6 C pz 63 0.236066 7 O pz 14 -0.221735 2 N pz 68 -0.187606 8 O pz 18 -0.173350 2 N pz 54 0.172926 6 C pz 5 0.161757 1 N pz - + Vector 25 Occ=2.000000D+00 E=-5.292884D-01 Symmetry=a" - MO Center= 4.2D-01, 7.8D-01, -5.5D-16, r^2= 3.2D+00 + MO Center= 4.2D-01, 7.8D-01, 6.1D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.327695 2 N pz 68 -0.287369 8 O pz @@ -764,9 +754,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72 -0.206605 8 O pz 5 -0.200027 1 N pz 41 0.171514 5 C pz 23 -0.166042 3 C pz 36 0.159488 4 C pz 9 -0.154554 1 N pz - + Vector 26 Occ=2.000000D+00 E=-4.812026D-01 Symmetry=a' - MO Center= -6.8D-01, 1.2D+00, 3.1D-16, r^2= 4.0D+00 + MO Center= -6.8D-01, 1.2D+00, -6.7D-17, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.473424 8 O px 6 0.416815 1 N s @@ -774,9 +764,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.253745 2 N px 67 0.235573 8 O py 25 0.232123 3 C px 57 0.223394 7 O px 12 0.185197 2 N px 26 0.172902 3 C py - + Vector 27 Occ=2.000000D+00 E=-4.468320D-01 Symmetry=a' - MO Center= -7.8D-01, -1.2D+00, -4.0D-17, r^2= 3.9D+00 + MO Center= -7.8D-01, -1.2D+00, -1.5D-17, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.444881 7 O px 8 -0.324578 1 N py @@ -784,17 +774,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.288914 7 O py 4 -0.216334 1 N py 43 0.213010 5 C px 52 0.213586 6 C px 66 -0.203152 8 O px 62 -0.201002 7 O py - + Vector 28 Occ=2.000000D+00 E=-4.314588D-01 Symmetry=a" - MO Center= -9.9D-01, -2.6D-02, -9.2D-16, r^2= 3.5D+00 + MO Center= -9.9D-01, -2.6D-02, 6.4D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.430927 1 N pz 9 0.426844 1 N pz 68 -0.325162 8 O pz 59 -0.318151 7 O pz 72 -0.262139 8 O pz 63 -0.251564 7 O pz - + Vector 29 Occ=2.000000D+00 E=-3.668177D-01 Symmetry=a" - MO Center= 7.8D-01, -3.3D-01, 9.2D-16, r^2= 3.6D+00 + MO Center= 7.8D-01, -3.3D-01, 1.4D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.364600 5 C pz 18 -0.342210 2 N pz @@ -802,9 +792,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.225409 4 C pz 59 -0.215753 7 O pz 36 0.203106 4 C pz 63 -0.183365 7 O pz 68 0.182122 8 O pz 72 0.153129 8 O pz - + Vector 30 Occ=0.000000D+00 E= 9.324948D-02 Symmetry=a" - MO Center= 7.6D-01, -6.2D-01, 8.8D-16, r^2= 3.4D+00 + MO Center= 7.6D-01, -6.2D-01, 4.2D-17, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.643362 4 C pz 45 -0.397337 5 C pz @@ -812,9 +802,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 63 0.289624 7 O pz 18 -0.270444 2 N pz 50 -0.266329 6 C pz 9 0.242087 1 N pz 59 0.228798 7 O pz 41 -0.207204 5 C pz - + Vector 31 Occ=0.000000D+00 E= 1.645355D-01 Symmetry=a" - MO Center= -3.6D-01, 5.2D-01, 4.3D-16, r^2= 3.6D+00 + MO Center= -3.6D-01, 5.2D-01, 3.2D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.630381 3 C pz 23 0.467127 3 C pz @@ -822,9 +812,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.347349 5 C pz 68 -0.298126 8 O pz 50 -0.272470 6 C pz 63 0.262660 7 O pz 18 -0.258184 2 N pz 59 0.185987 7 O pz - + Vector 32 Occ=0.000000D+00 E= 1.887850D-01 Symmetry=a' - MO Center= 1.8D+00, 1.2D+00, -4.9D-17, r^2= 5.1D+00 + MO Center= 1.8D+00, 1.2D+00, -8.9D-17, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.376035 10 H s 78 1.077465 11 H s @@ -832,9 +822,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 80 0.557962 12 H s 17 -0.532086 2 N py 34 -0.467587 4 C px 74 0.425238 9 H s 44 0.352945 5 C py 16 -0.277607 2 N px - + Vector 33 Occ=0.000000D+00 E= 2.450592D-01 Symmetry=a' - MO Center= -1.3D+00, -1.2D-02, -3.0D-16, r^2= 6.0D+00 + MO Center= -1.3D+00, -1.2D-02, -7.3D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.777236 9 H s 78 -1.018157 11 H s @@ -842,49 +832,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.655650 4 C px 33 0.367369 4 C s 44 0.255349 5 C py 42 0.234720 5 C s 53 -0.226988 6 C py 3 0.212611 1 N px - + Vector 34 Occ=0.000000D+00 E= 2.530534D-01 Symmetry=a' - MO Center= 1.8D+00, 4.4D-01, -1.5D-15, r^2= 6.6D+00 + MO Center= 1.8D+00, 4.4D-01, -2.7D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.332788 11 H s 76 -1.268684 10 H s - 15 1.105114 2 N s 42 -1.106362 5 C s - 33 -1.073562 4 C s 80 0.982956 12 H s - 34 -0.654690 4 C px 74 0.489430 9 H s - 44 0.467217 5 C py 17 0.442381 2 N py - + 78 -1.332788 11 H s 76 1.268684 10 H s + 15 -1.105114 2 N s 42 1.106362 5 C s + 33 1.073562 4 C s 80 -0.982956 12 H s + 34 0.654690 4 C px 74 -0.489431 9 H s + 44 -0.467217 5 C py 17 -0.442381 2 N py + Vector 35 Occ=0.000000D+00 E= 2.960251D-01 Symmetry=a' - MO Center= 1.9D+00, -1.6D+00, -9.2D-17, r^2= 4.8D+00 + MO Center= 1.9D+00, -1.6D+00, 6.1D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 2.246767 12 H s 78 -1.353074 11 H s 44 1.222477 5 C py 43 -1.109461 5 C px 34 1.028216 4 C px 42 -0.938402 5 C s - 33 0.737550 4 C s 6 0.540164 1 N s + 33 0.737549 4 C s 6 0.540164 1 N s 74 -0.437815 9 H s 51 -0.352947 6 C s - + Vector 36 Occ=0.000000D+00 E= 3.040471D-01 Symmetry=a" - MO Center= 1.4D-01, -4.1D-01, 4.0D-15, r^2= 3.8D+00 + MO Center= 1.4D-01, -4.1D-01, 5.1D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.700217 6 C pz 45 -0.665371 5 C pz - 36 0.557280 4 C pz 27 0.517815 3 C pz - 9 -0.439858 1 N pz 50 0.386066 6 C pz - 18 -0.372456 2 N pz 63 -0.345226 7 O pz - 23 0.294671 3 C pz 41 -0.270302 5 C pz - + 54 -0.700217 6 C pz 45 0.665371 5 C pz + 36 -0.557280 4 C pz 27 -0.517815 3 C pz + 9 0.439858 1 N pz 50 -0.386066 6 C pz + 18 0.372456 2 N pz 63 0.345226 7 O pz + 23 -0.294671 3 C pz 41 0.270302 5 C pz + Vector 37 Occ=0.000000D+00 E= 3.630512D-01 Symmetry=a' - MO Center= 1.2D+00, 3.0D-02, -2.5D-16, r^2= 3.9D+00 + MO Center= 1.2D+00, 3.0D-02, -4.9D-17, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.758012 2 N s 51 1.698214 6 C s 35 -1.391849 4 C py 42 -1.358929 5 C s - 17 -1.287728 2 N py 33 -1.076072 4 C s - 24 -1.031804 3 C s 34 0.907358 4 C px + 17 -1.287728 2 N py 33 -1.076073 4 C s + 24 -1.031803 3 C s 34 0.907358 4 C px 76 0.883216 10 H s 43 0.554315 5 C px - + Vector 38 Occ=0.000000D+00 E= 3.893612D-01 Symmetry=a' - MO Center= -4.8D-01, 3.6D-01, -1.7D-15, r^2= 3.6D+00 + MO Center= -4.8D-01, 3.6D-01, -1.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.745281 3 C s 51 1.725720 6 C s @@ -892,47 +882,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.812323 4 C s 7 -0.643782 1 N px 60 -0.601749 7 O s 71 0.590499 8 O py 43 0.570562 5 C px 15 -0.548843 2 N s - - Vector 39 Occ=0.000000D+00 E= 4.180711D-01 Symmetry=a' - MO Center= -1.4D-01, -1.2D+00, -5.6D-16, r^2= 4.5D+00 + + Vector 39 Occ=0.000000D+00 E= 4.180710D-01 Symmetry=a' + MO Center= -1.4D-01, -1.2D+00, -1.1D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.838679 6 C py 60 1.800181 7 O s - 52 1.753598 6 C px 43 1.701284 5 C px + 52 1.753597 6 C px 43 1.701284 5 C px 35 1.230557 4 C py 26 0.745198 3 C py - 69 -0.624190 8 O s 62 0.602345 7 O py + 69 -0.624191 8 O s 62 0.602345 7 O py 16 -0.469585 2 N px 51 0.439096 6 C s - + Vector 40 Occ=0.000000D+00 E= 4.379474D-01 Symmetry=a' - MO Center= 3.2D-01, 6.6D-01, 1.9D-16, r^2= 4.6D+00 + MO Center= 3.2D-01, 6.6D-01, -2.7D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.064997 4 C s 26 1.981207 3 C py - 44 -1.521615 5 C py 24 -1.413122 3 C s + 33 2.064998 4 C s 26 1.981206 3 C py + 44 -1.521615 5 C py 24 -1.413121 3 C s 25 -1.420177 3 C px 69 -1.366008 8 O s - 16 -1.130306 2 N px 34 -1.120285 4 C px + 16 -1.130305 2 N px 34 -1.120286 4 C px 7 0.820206 1 N px 8 0.808360 1 N py - + Vector 41 Occ=0.000000D+00 E= 4.960987D-01 Symmetry=a' - MO Center= 4.5D-02, 2.3D-01, 3.1D-16, r^2= 5.1D+00 + MO Center= 4.5D-02, 2.3D-01, 2.8D-16, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.781828 3 C s 51 -2.002589 6 C s + 24 2.781828 3 C s 51 -2.002588 6 C s 42 -1.915289 5 C s 35 -1.869586 4 C py - 69 -1.661392 8 O s 26 1.347872 3 C py - 6 1.317593 1 N s 52 1.300699 6 C px + 69 -1.661392 8 O s 26 1.347871 3 C py + 6 1.317593 1 N s 52 1.300700 6 C px 8 -1.250653 1 N py 16 1.161436 2 N px - + Vector 42 Occ=0.000000D+00 E= 5.359650D-01 Symmetry=a' - MO Center= 2.3D-01, -1.4D-01, -5.6D-16, r^2= 4.9D+00 + MO Center= 2.3D-01, -1.4D-01, 6.6D-16, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 2.153999 4 C s 6 -2.066094 1 N s - 51 -2.018209 6 C s 53 1.858833 6 C py - 44 -1.730297 5 C py 60 1.663987 7 O s - 35 -1.634750 4 C py 26 -1.545566 3 C py - 24 1.466784 3 C s 42 -1.396219 5 C s - + 33 -2.153999 4 C s 6 2.066094 1 N s + 51 2.018210 6 C s 53 -1.858833 6 C py + 44 1.730297 5 C py 60 -1.663987 7 O s + 35 1.634751 4 C py 26 1.545566 3 C py + 24 -1.466784 3 C s 42 1.396219 5 C s + center of mass -------------- @@ -940,10 +930,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 892.471327895643 0.000000000000 0.000000000000 - 0.000000000000 461.966741462078 0.000000000000 - 0.000000000000 0.000000000000 1354.438069357721 - + 892.471327895643 -0.000000000000 0.000000000000 + -0.000000000000 461.966741462078 0.000000000000 + 0.000000000000 0.000000000000 1354.438069357720 + Mulliken analysis of the total density -------------------------------------- @@ -961,31 +951,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 H 1 0.58 0.49 0.08 11 H 1 0.74 0.53 0.21 12 H 1 0.75 0.52 0.23 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 58.000000 - - 1 1 0 0 1.975620 0.000000 0.000000 + 0 0 0 0 -0.000000 0.000000 58.000000 + + 1 1 0 0 1.975620 0.000000 -0.000000 1 0 1 0 0.498858 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -28.561394 0.000000 260.579374 2 1 1 0 1.797610 0.000000 -0.217199 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -45.629482 0.000000 461.850471 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -34.805003 0.000000 0.000000 - - - Parallel integral file used 62 records with 0 large values - + NWChem Extensible Many-Electron Theory Module --------------------------------------------- - + ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). @@ -995,13 +982,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== - + tce_eomccsd_eomsol2 - - + + General Information ------------------- - Number of processors : 4 + Number of processors : 3 Wavefunction type : Restricted Hartree-Fock No. of electrons : 58 Alpha electrons : 29 @@ -1019,7 +1006,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Use of symmetry is : on Symmetry adaption is : on Schwarz screening : 0.10D-09 - + Correlation Information ----------------------- Calculation type : Coupled-cluster singles & doubles w/ perturbation @@ -1039,8 +1026,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Dipole & oscillator str : off I/O scheme : Global Array Library - L-threshold : 0.10D-04 - EOM-threshold : 0.10D-04 + L-threshold : 0.10D-04 + EOM-threshold : 0.10D-04 no EOMCCSD initial starts read in TCE RESTART OPTIONS READ_INT: F @@ -1051,12 +1038,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 WRITE_XA: F READ_IN3: F WRITE_IN3: F - + SLICE: F + D4D5: F + quantumc: F + qrotation: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + Memory Information ------------------ - Available GA space size is 131065600 doubles - Available MA space size is 32740816 doubles - + Available GA space size is 1252220864 doubles + Available MA space size is 417381836 doubles + Maximum block size supplied by input Maximum block size 15 doubles @@ -1082,85 +1077,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2011-Oct-26/QA/scratchdir/tce_eomccsd_eomsol2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 2317 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.882D+05 #integrals = 2.648D+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - + Fock matrix recomputed 1-e file size = 3392 - 1-e file name = /home/d3y133/nwchem- - Cpu & wall time / sec 1.1 1.2 + 1-e file name = ./tce_eomccsd_eomsol2.f1 + Cpu & wall time / sec 0.5 0.5 4-electron integrals stored in orbital form - + v2 file size = 2799373 4-index algorithm nr. 13 is used imaxsize = 30 imaxsize ichop = 0 - Cpu & wall time / sec 8.7 8.8 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F - T1-number-of-tasks 7 - + Cpu & wall time / sec 4.3 4.4 + T1-number-of-tasks 7 + t1 file size = 695 - t1 file name = /home/d3y133/nwchem- + t1 file name = ./tce_eomccsd_eomsol2.t1 t1 file handle = -998 - T2-number-of-boxes 108 - + T2-number-of-boxes 108 + t2 file size = 917397 - t2 file name = /home/d3y133/nwchem- + t2 file name = ./tce_eomccsd_eomsol2.t2 t2 file handle = -996 CCSD iterations ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- - 1 0.2099089631274 -0.7921802240884 3.1 3.2 0.3 - 2 0.0717319085103 -0.7916520259189 3.1 3.2 0.3 - 3 0.0287190329756 -0.8107015811963 3.1 3.2 0.3 - 4 0.0135304146891 -0.8135278784886 3.1 3.2 0.3 - 5 0.0063743337157 -0.8161061011177 3.1 3.2 0.3 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0018426379148 -0.8174692146963 3.1 3.2 0.3 - 7 0.0009521815018 -0.8175505122731 3.1 3.2 0.3 - 8 0.0005276293809 -0.8175601934749 3.1 3.2 0.3 - 9 0.0003363560598 -0.8175690652926 3.1 3.2 0.3 - 10 0.0002022530065 -0.8175825445269 3.1 3.2 0.3 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000609557864 -0.8175951141874 3.1 3.2 0.3 - 12 0.0000307015868 -0.8175968024062 3.1 3.2 0.3 - 13 0.0000202458812 -0.8175969209831 3.1 3.2 0.3 - 14 0.0000125441387 -0.8175972075580 3.1 3.2 0.3 - 15 0.0000085587578 -0.8175970276740 3.1 3.2 0.3 + 1 0.2099089631468 -0.7921802242054 0.8 0.9 0.1 + 2 0.0717319085009 -0.7916520259692 0.8 0.8 0.1 + 3 0.0287190329678 -0.8107015812518 0.8 0.9 0.1 + 4 0.0135304146867 -0.8135278785362 0.8 0.8 0.1 + 5 0.0063743337139 -0.8161061011657 0.8 0.9 0.1 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0018426379204 -0.8174692147429 0.9 0.9 0.1 + 7 0.0009521815060 -0.8175505123194 0.8 0.9 0.1 + 8 0.0005276293837 -0.8175601935208 0.8 0.9 0.1 + 9 0.0003363560617 -0.8175690653388 0.8 0.9 0.1 + 10 0.0002022530077 -0.8175825445731 0.8 0.9 0.1 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000609557865 -0.8175951142337 0.8 0.9 0.1 + 12 0.0000307015868 -0.8175968024524 0.8 0.9 0.1 + 13 0.0000202458812 -0.8175969210293 0.9 1.0 0.1 + 14 0.0000125441387 -0.8175972076043 0.8 0.9 0.1 + 15 0.0000085587578 -0.8175970277202 0.8 0.9 0.1 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -0.817597027673962 - CCSD total energy / hartree = -413.096219311431014 + CCSD correlation energy / hartree = -0.817597027720171 + CCSD total energy / hartree = -413.096219308300419 Singles contributions Doubles contributions - + Ground-state symmetry is a' - + ========================================= Excited-state calculation ( a' symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 695 - + x2 file size = 917397 EOMCCSD SOLVER TYPE 2 @@ -1173,53 +1151,53 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. of initial right vectors 1 Iteration 1 using 1 trial vectors - 0.1770840991908 0.2841342035506 7.73169 0.0 0.0 + 0.1770840992124 0.2841342035286 7.73169 0.0 0.0 Iteration 2 using 2 trial vectors - 0.0467088266395 0.2527641478304 6.87807 0.0 0.0 + 0.0467088266611 0.2527641477864 6.87807 0.0 0.0 Iteration 3 using 3 trial vectors - 0.0171664321485 0.2494594101027 6.78814 0.0 0.0 + 0.0171664321501 0.2494594100537 6.78814 0.0 0.0 Iteration 4 using 4 trial vectors - 0.0087181503702 0.2490522977892 6.77706 0.0 0.0 + 0.0087181503705 0.2490522977395 6.77706 0.0 0.0 Iteration 5 using 5 trial vectors - 0.0037983335021 0.2489364340972 6.77391 0.0 0.0 + 0.0037983334882 0.2489364340478 6.77391 0.0 0.0 Iteration 6 using 6 trial vectors - 0.0025329474168 0.2489027376766 6.77299 0.0 0.0 + 0.0025329474103 0.2489027376273 6.77299 0.0 0.0 Iteration 7 using 7 trial vectors - 0.0010206612644 0.2488943601915 6.77276 0.0 0.0 + 0.0010206612593 0.2488943601423 6.77276 0.0 0.0 Iteration 8 using 8 trial vectors - 0.0005272785079 0.2488924128286 6.77271 0.0 0.0 + 0.0005272785041 0.2488924127794 6.77271 0.0 0.0 Iteration 9 using 9 trial vectors - 0.0002862521676 0.2488918449291 6.77269 0.0 0.0 + 0.0002862521654 0.2488918448799 6.77269 0.0 0.0 Iteration 10 using 10 trial vectors - 0.0001716727729 0.2488916964797 6.77269 0.0 0.0 + 0.0001716727718 0.2488916964305 6.77269 0.0 0.0 Iteration 11 using 11 trial vectors - 0.0000867302487 0.2488916528494 6.77269 0.0 0.0 + 0.0000867302486 0.2488916528003 6.77269 0.0 0.0 Iteration 12 using 12 trial vectors - 0.0000323879301 0.2488916431376 6.77269 0.0 0.0 + 0.0000323879297 0.2488916430884 6.77269 0.0 0.0 Iteration 13 using 13 trial vectors - 0.0000158354737 0.2488916413567 6.77269 0.0 0.0 + 0.0000158354737 0.2488916413075 6.77269 0.0 0.0 Iteration 14 using 14 trial vectors - 0.0000069040818 0.2488916409833 6.77269 0.0 0.0 + 0.0000069040818 0.2488916409341 6.77269 0.0 0.0 -------------------------------------------------------------- Iterations converged INITIAL STARTS ----- Singles contributions 30a" (alpha) --- 29a" (alpha) 0.9668566196 - 31a" (alpha) --- 25a" (alpha) 0.1139140115 + 31a" (alpha) --- 25a" (alpha) 0.1139140113 INITIAL STARTS ----- @@ -1229,138 +1207,144 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 - 0.4141762057886 0.3479699461812 9.46875 5.6 5.8 + 0.4141762058413 0.3479699461356 9.46875 1.6 1.6 Iteration 2 - 0.1035866461203 0.2363735327331 6.43205 4.4 4.6 + 0.1035866461041 0.2363735326781 6.43205 1.3 1.4 Iteration 3 - 0.0704379366533 0.2248119537837 6.11745 4.5 4.7 + 0.0704379366823 0.2248119537273 6.11745 1.2 1.4 Iteration 4 - 0.0352636256517 0.2211377260819 6.01747 4.6 4.8 + 0.0352636256534 0.2211377260243 6.01747 1.3 1.4 Iteration 5 - 0.0209217117290 0.2198115857379 5.98138 4.3 4.5 + 0.0209217117328 0.2198115856806 5.98138 1.1 1.3 Iteration 6 - 0.0116507693949 0.2194877919925 5.97257 4.5 4.6 + 0.0116507693905 0.2194877919352 5.97257 1.2 1.3 Iteration 7 - 0.0093866170921 0.2191492830305 5.96336 4.5 4.7 + 0.0093866170952 0.2191492829732 5.96336 1.4 1.4 Iteration 8 - 0.0051447303638 0.2190300555030 5.96011 4.6 4.8 + 0.0051447303657 0.2190300554456 5.96011 1.3 1.3 Iteration 9 - 0.0035879893935 0.2191032672667 5.96211 4.3 4.5 + 0.0035879894018 0.2191032672093 5.96211 1.1 1.3 Iteration 10 - 0.0019859956659 0.2190652979269 5.96107 4.4 4.6 + 0.0019859956732 0.2190652978694 5.96107 1.2 1.3 Iteration 11 - 0.0021439891812 0.2190567234160 5.96084 4.5 4.7 + 0.0021439891954 0.2190567233582 5.96084 1.2 1.4 Iteration 12 - 0.0014127231307 0.2190957237948 5.96190 4.6 4.8 + 0.0014127231411 0.2190957237373 5.96190 1.3 1.3 Iteration 13 - 0.0012741942948 0.2190850826992 5.96161 4.3 4.5 + 0.0012741943061 0.2190850826415 5.96161 1.2 1.3 Iteration 14 - 0.0006258545242 0.2190801343602 5.96148 4.4 4.6 + 0.0006258545303 0.2190801343025 5.96148 1.2 1.3 Iteration 15 - 0.0006466132596 0.2190729448071 5.96128 4.5 4.7 + 0.0006466132670 0.2190729447493 5.96128 1.3 1.4 Iteration 16 - 0.0004341432286 0.2190680838895 5.96115 4.6 4.8 + 0.0004341432327 0.2190680838316 5.96115 1.3 1.3 Iteration 17 - 0.0005004709038 0.2190737783155 5.96130 4.3 4.5 + 0.0005004709085 0.2190737782577 5.96130 1.2 1.3 Iteration 18 - 0.0002496179460 0.2190719491043 5.96125 4.4 4.6 + 0.0002496179487 0.2190719490465 5.96125 1.2 1.3 Iteration 19 - 0.0002428389734 0.2190715330043 5.96124 4.5 4.7 + 0.0002428389767 0.2190715329464 5.96124 1.2 1.4 Iteration 20 - 0.0001657827506 0.2190756726292 5.96135 4.6 4.8 + 0.0001657827527 0.2190756725714 5.96135 1.3 1.3 Iteration 21 - 0.0001843621737 0.2190756081154 5.96135 4.3 4.5 + 0.0001843621761 0.2190756080576 5.96135 1.1 1.2 Iteration 22 - 0.0000965774542 0.2190745094309 5.96132 4.4 4.6 + 0.0000965774555 0.2190745093731 5.96132 1.2 1.3 Iteration 23 - 0.0001006179841 0.2190736679578 5.96130 4.5 4.7 + 0.0001006179855 0.2190736678999 5.96130 1.3 1.4 Iteration 24 - 0.0000687676121 0.2190733012219 5.96129 4.6 4.8 + 0.0000687676130 0.2190733011641 5.96129 1.3 1.3 Iteration 25 - 0.0000798489223 0.2190738727608 5.96131 4.3 4.5 + 0.0000798489233 0.2190738727030 5.96131 1.2 1.3 Iteration 26 - 0.0000402024655 0.2190738504069 5.96131 4.4 4.6 + 0.0000402024660 0.2190738503491 5.96131 1.2 1.3 Iteration 27 - 0.0000377943362 0.2190737920240 5.96130 4.5 4.7 + 0.0000377943369 0.2190737919662 5.96130 1.2 1.4 Iteration 28 - 0.0000249889021 0.2190743237059 5.96132 4.6 4.8 + 0.0000249889025 0.2190743236481 5.96132 1.4 1.4 Iteration 29 - 0.0000281641135 0.2190744295905 5.96132 4.3 4.5 + 0.0000281641139 0.2190744295327 5.96132 1.2 1.3 Iteration 30 - 0.0000153174224 0.2190742059984 5.96131 4.4 4.6 + 0.0000153174227 0.2190742059406 5.96131 1.2 1.2 Iteration 31 - 0.0000160720711 0.2190740896442 5.96131 4.5 4.7 + 0.0000160720714 0.2190740895864 5.96131 1.2 1.4 Iteration 32 - 0.0000112513432 0.2190740731101 5.96131 4.6 4.8 + 0.0000112513434 0.2190740730522 5.96131 1.2 1.4 Iteration 33 - 0.0000130750945 0.2190741259920 5.96131 4.3 4.5 + 0.0000130750946 0.2190741259342 5.96131 1.2 1.3 Iteration 34 - 0.0000065355194 0.2190741464228 5.96131 4.4 4.6 - EOMCCSD root nr. 1 + 0.0000065355194 0.2190741463650 5.96131 1.2 1.3 + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.219074146365025 + / eV = 5.961313372008058 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 30a" (alpha) --- 25a" (alpha) -0.1071183721 - 30a" (alpha) --- 29a" (alpha) 0.6298917283 - 31a" (alpha) --- 28a" (alpha) -0.1164806729 + 30a" (alpha) --- 25a" (alpha) 0.1071183721 + 30a" (alpha) --- 29a" (alpha) -0.6298917283 + 31a" (alpha) --- 28a" (alpha) 0.1164806728 Doubles contributions - R0: -2.270000177805240E-002 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.022700 -CR-EOMCCSD(T) Intermediates cpu wall time 13.7 14.1 - cr_N i1_1 nr of boxes 148 - cr_N i1_2 nr of boxes 264 - creom_N i2_1 nr of boxes 148 - creom_N i2_2 nr of boxes 264 - creom_N i2_3 nr of boxes 148 - creom_N i2_4 nr of boxes 264 +CR-EOMCCSD(T) Intermediates cpu wall time 3.5 3.8 + cr_N i1_1 nr of boxes 148 + cr_N i1_2 nr of boxes 264 + creom_N i2_1 nr of boxes 148 + creom_N i2_2 nr of boxes 264 + creom_N i2_3 nr of boxes 148 + creom_N i2_4 nr of boxes 264 -CR-EOMCCSD(T) triples loop cpu wall 223.3 224.1 +CR-EOMCCSD(T) triples loop cpu wall 307.0 314.5 - CR-EOMCCSD(T) total energy / hartree = -412.885281813115171 + CR-EOMCCSD(T) total energy / hartree = -412.885281810043523 CR-EOMCCSD(T) excitation energy (eV) = 5.73990 - - + + ========================================= Excited-state calculation ( a" symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 376 - + x2 file size = 713160 EOMCCSD SOLVER TYPE 2 @@ -1373,54 +1357,54 @@ CR-EOMCCSD(T) triples loop cpu wall 223.3 224.1 No. of initial right vectors 1 Iteration 1 using 1 trial vectors - 0.1126973247252 0.3016030657547 8.20704 0.0 0.0 + 0.1126973246378 0.3016030661492 8.20704 0.0 0.0 Iteration 2 using 2 trial vectors - 0.0634147018677 0.2342761846468 6.37498 0.0 0.0 + 0.0634147020492 0.2342761848121 6.37498 0.0 0.0 Iteration 3 using 3 trial vectors - 0.0239367716776 0.2246796500932 6.11385 0.0 0.0 + 0.0239367717146 0.2246796502175 6.11385 0.0 0.0 Iteration 4 using 4 trial vectors - 0.0095372644695 0.2235546915350 6.08324 0.0 0.0 + 0.0095372644885 0.2235546916575 6.08324 0.0 0.0 Iteration 5 using 5 trial vectors - 0.0077949454197 0.2232799870953 6.07576 0.0 0.0 + 0.0077949454833 0.2232799872152 6.07576 0.0 0.0 Iteration 6 using 6 trial vectors - 0.0049254593340 0.2231092881272 6.07112 0.0 0.0 + 0.0049254593828 0.2231092882435 6.07112 0.0 0.0 Iteration 7 using 7 trial vectors - 0.0034030043626 0.2230381085600 6.06918 0.0 0.0 + 0.0034030043787 0.2230381086750 6.06918 0.0 0.0 Iteration 8 using 8 trial vectors - 0.0011905901032 0.2230197424334 6.06868 0.0 0.0 + 0.0011905901075 0.2230197425482 6.06868 0.0 0.0 Iteration 9 using 9 trial vectors - 0.0003894171807 0.2230177584412 6.06862 0.0 0.0 + 0.0003894171817 0.2230177585560 6.06862 0.0 0.0 Iteration 10 using 10 trial vectors - 0.0001353739508 0.2230175319978 6.06862 0.0 0.0 + 0.0001353739507 0.2230175321126 6.06862 0.0 0.0 Iteration 11 using 11 trial vectors - 0.0000658382811 0.2230175011237 6.06862 0.0 0.0 + 0.0000658382812 0.2230175012385 6.06862 0.0 0.0 Iteration 12 using 12 trial vectors - 0.0000225890585 0.2230174936795 6.06862 0.0 0.0 + 0.0000225890595 0.2230174937943 6.06862 0.0 0.0 Iteration 13 using 13 trial vectors - 0.0000064509295 0.2230174930425 6.06862 0.0 0.0 + 0.0000064509298 0.2230174931573 6.06862 0.0 0.0 -------------------------------------------------------------- Iterations converged INITIAL STARTS ----- Singles contributions - 30a" (alpha) --- 26a' (alpha) 0.2911287692 - 30a" (alpha) --- 27a' (alpha) 0.7641070538 - 31a" (alpha) --- 26a' (alpha) 0.1323731108 - 31a" (alpha) --- 27a' (alpha) 0.4122203968 - 36a" (alpha) --- 26a' (alpha) -0.1269817705 - 36a" (alpha) --- 27a' (alpha) -0.3142731992 + 30a" (alpha) --- 26a' (alpha) -0.2911287727 + 30a" (alpha) --- 27a' (alpha) -0.7641070524 + 31a" (alpha) --- 26a' (alpha) -0.1323731127 + 31a" (alpha) --- 27a' (alpha) -0.4122203964 + 36a" (alpha) --- 26a' (alpha) -0.1269817721 + 36a" (alpha) --- 27a' (alpha) -0.3142731985 INITIAL STARTS ----- @@ -1430,116 +1414,125 @@ CR-EOMCCSD(T) triples loop cpu wall 223.3 224.1 -------------------------------------------------------------- Iteration 1 - 0.4499587169506 0.3273257770949 8.90699 4.3 4.5 + 0.4499587169288 0.3273257772517 8.90699 1.3 1.5 Iteration 2 - 0.1048462430704 0.2014310125149 5.48122 3.2 3.3 + 0.1048462430853 0.2014310126847 5.48122 0.9 1.0 Iteration 3 - 0.0583120673166 0.1931827439965 5.25677 3.2 3.4 + 0.0583120673390 0.1931827441602 5.25677 1.0 1.0 Iteration 4 - 0.0262387933814 0.1912844507568 5.20512 3.3 3.5 + 0.0262387933973 0.1912844509190 5.20512 1.0 1.1 Iteration 5 - 0.0221149252344 0.1903219015400 5.17892 3.1 3.2 + 0.0221149252673 0.1903219017007 5.17892 0.9 0.9 Iteration 6 - 0.0110274200562 0.1899379161827 5.16848 3.2 3.3 + 0.0110274200688 0.1899379163420 5.16848 1.0 1.1 Iteration 7 - 0.0103235771155 0.1896766036383 5.16137 3.2 3.4 + 0.0103235771338 0.1896766037972 5.16137 0.9 1.0 Iteration 8 - 0.0067340390472 0.1895417533167 5.15770 3.3 3.5 + 0.0067340390622 0.1895417534752 5.15770 0.9 1.1 Iteration 9 - 0.0037401500537 0.1896198859489 5.15982 3.1 3.2 + 0.0037401500669 0.1896198861074 5.15982 0.9 1.0 Iteration 10 - 0.0016201754263 0.1895554971647 5.15807 3.2 3.3 + 0.0016201754340 0.1895554973230 5.15807 0.9 1.0 Iteration 11 - 0.0016245208163 0.1895785598959 5.15870 3.2 3.4 + 0.0016245208304 0.1895785600542 5.15870 1.0 1.1 Iteration 12 - 0.0013917658600 0.1895914307339 5.15905 3.3 3.5 + 0.0013917658760 0.1895914308924 5.15905 1.0 1.0 Iteration 13 - 0.0011667467131 0.1895697124564 5.15846 3.1 3.2 + 0.0011667467248 0.1895697126146 5.15846 0.9 0.9 Iteration 14 - 0.0005234744288 0.1895754674312 5.15861 3.2 3.3 + 0.0005234744343 0.1895754675894 5.15861 1.0 1.0 Iteration 15 - 0.0003679236482 0.1895695711238 5.15845 3.2 3.4 + 0.0003679236511 0.1895695712820 5.15845 0.9 1.0 Iteration 16 - 0.0002412808457 0.1895670311528 5.15838 3.3 3.4 + 0.0002412808475 0.1895670313110 5.15838 1.0 1.1 Iteration 17 - 0.0002481282962 0.1895712283894 5.15850 3.1 3.2 + 0.0002481282985 0.1895712285476 5.15850 0.9 0.9 Iteration 18 - 0.0001292304655 0.1895684871896 5.15842 3.2 3.3 + 0.0001292304669 0.1895684873478 5.15842 1.0 1.1 Iteration 19 - 0.0001376674505 0.1895701563642 5.15847 3.2 3.4 + 0.0001376674524 0.1895701565224 5.15847 0.9 1.0 Iteration 20 - 0.0001017127382 0.1895710485997 5.15849 3.3 3.5 + 0.0001017127399 0.1895710487579 5.15849 1.1 1.1 Iteration 21 - 0.0000866646213 0.1895696309821 5.15845 3.1 3.2 + 0.0000866646227 0.1895696311403 5.15845 0.9 1.0 Iteration 22 - 0.0000436964517 0.1895702964663 5.15847 3.2 3.3 + 0.0000436964524 0.1895702966246 5.15847 0.9 1.0 Iteration 23 - 0.0000330539271 0.1895698833790 5.15846 3.2 3.4 + 0.0000330539275 0.1895698835372 5.15846 0.9 1.1 Iteration 24 - 0.0000199319687 0.1895697308447 5.15846 3.3 3.5 + 0.0000199319690 0.1895697310029 5.15846 1.0 1.0 Iteration 25 - 0.0000201079478 0.1895700166902 5.15846 3.1 3.2 + 0.0000201079481 0.1895700168484 5.15846 0.9 0.9 Iteration 26 - 0.0000113351213 0.1895698302146 5.15846 3.2 3.3 + 0.0000113351215 0.1895698303728 5.15846 1.0 1.0 Iteration 27 - 0.0000123492853 0.1895699490960 5.15846 3.2 3.4 + 0.0000123492855 0.1895699492542 5.15846 0.9 1.0 Iteration 28 - 0.0000084168286 0.1895700074071 5.15846 3.3 3.5 - EOMCCSD root nr. 1 + 0.0000084168288 0.1895700075653 5.15846 1.0 1.1 + ------------------ + + Excited state root 1 + Excitation energy / hartree = 0.189570007565302 + / eV = 5.158464564539434 + largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 30a" (alpha) --- 26a' (alpha) -0.1712187835 - 30a" (alpha) --- 27a' (alpha) -0.5808258162 - 31a" (alpha) --- 27a' (alpha) -0.2093494737 - 36a" (alpha) --- 27a' (alpha) 0.1469247508 + 30a" (alpha) --- 26a' (alpha) -0.1712187858 + 30a" (alpha) --- 27a' (alpha) -0.5808258156 + 31a" (alpha) --- 27a' (alpha) -0.2093494734 + 36a" (alpha) --- 27a' (alpha) -0.1469247505 Doubles contributions - R0: 0.00000000000000 +======= CR-EOMCCSD(T) calculation ====== +corresponding R0 value = 0.000000 -CR-EOMCCSD(T) Intermediates cpu wall time 8.4 8.6 - creom_N i2_1 nr of boxes 140 - creom_N i2_2 nr of boxes 240 - creom_N i2_3 nr of boxes 148 - creom_N i2_4 nr of boxes 264 +CR-EOMCCSD(T) Intermediates cpu wall time 2.2 2.4 + creom_N i2_1 nr of boxes 140 + creom_N i2_2 nr of boxes 240 + creom_N i2_3 nr of boxes 148 + creom_N i2_4 nr of boxes 264 -CR-EOMCCSD(T) triples loop cpu wall 105.1 105.5 +CR-EOMCCSD(T) triples loop cpu wall 94.0 97.3 - CR-EOMCCSD(T) total energy / hartree = -412.909120563210593 + CR-EOMCCSD(T) total energy / hartree = -412.909120559925611 CR-EOMCCSD(T) excitation energy (eV) = 5.09122 + - - Parallel integral file used 63 records with 0 large values - - - Task times cpu: 710.5s wall: 727.4s + Task times cpu: 521.7s wall: 541.8s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1550,11 +1543,12 @@ CR-EOMCCSD(T) triples loop cpu wall 105.1 105.5 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.42e+04 1.42e+04 1.58e+06 1.79e+04 1.90e+05 0 0 1.17e+06 -number of processes/call 1.05e+00 1.10e+00 1.05e+00 0.00e+00 0.00e+00 -bytes total: 1.09e+11 1.02e+09 1.24e+10 0.00e+00 0.00e+00 9.40e+06 -bytes remote: 7.04e+10 7.55e+08 9.21e+09 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 49015328 bytes +calls: 1.43e+04 1.43e+04 1.89e+06 1.95e+04 2.43e+05 0 0 4.07e+05 +number of processes/call 1.53e+12 3.02e+14 3.57e+13 0.00e+00 0.00e+00 +bytes total: 1.30e+11 7.00e+08 1.33e+10 0.00e+00 0.00e+00 3.25e+06 +bytes remote: 7.25e+10 4.54e+08 8.83e+09 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 65383288 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1563,25 +1557,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 18 47 + maximum number of blocks 17 47 current total bytes 0 0 - maximum total bytes 14895432 36139656 - maximum total K-bytes 14896 36140 - maximum total M-bytes 15 37 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 215680 36353688 + maximum total K-bytes 216 36354 + maximum total M-bytes 1 37 + + 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 @@ -1589,21 +1576,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + 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, + S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, + Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - AUTHORS & CONTRIBUTORS - ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - Total times cpu: 710.5s wall: 727.4s + Total times cpu: 521.7s wall: 541.9s