Gaussian 09 GINC-KIMIK2031 CBGUSER 000213020 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 227.60449999999992 0 1 AuxInfo=1/0/N:12,13,9,10,11,8,14,1,7,6,5,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:21ClSO1O1O1NNC3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s1s8;s10;s11s12;s5s7s10;s9;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2748.inp" -scrdir="/scratch/" chk=000213020.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 11 3 4 6 8 14 18 19 14 20 21 9 11 10 15 12 14 13 13 16 17 1.7208 1.4481 1.4419 1.7117 1.7438 1.2161 1.0175 1.0175 1.3951 1.004 1.01 1.4028 1.3948 1.398 1.1021 1.4036 1.4985 1.403 1.3936 1.0931 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 4 4 6 2 2 18 14 14 20 2 2 9 8 8 10 9 9 12 1 1 8 10 10 13 11 11 12 5 5 7 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 8 6 8 8 18 19 19 20 21 21 9 11 11 10 15 15 12 14 14 8 13 13 13 16 16 12 17 17 7 10 10 121.3032 106.5068 107.7614 106.8251 109.5284 103.4657 118.7737 118.884 109.6737 122.9661 119.4703 116.3465 116.9811 124.398 118.6207 120.3836 119.9438 119.6715 120.2917 119.2415 120.4124 121.5465 116.8734 121.5799 119.8139 120.1033 120.0817 119.3009 120.2538 120.4449 120.5512 124.416 115.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 3 4 4 8 8 3 3 4 4 6 6 20 20 21 21 2 2 11 11 2 2 9 9 8 8 15 15 9 9 14 14 9 9 12 12 1 1 8 8 10 10 16 16 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 18 19 18 19 18 19 9 11 9 11 9 11 5 10 5 10 10 15 10 15 1 13 1 13 12 14 12 14 13 16 13 16 5 7 5 7 12 17 12 17 11 17 11 17 135.3103 -2.5582 4.3339 -133.5346 -111.2291 110.9025 12.4028 -167.4172 146.2297 -33.5903 -100.1468 80.0332 -171.6197 9.5378 -4.6935 176.464 -178.8049 0.8063 1.0259 -179.3629 -0.4364 179.3953 179.7463 -0.422 -1.1807 -178.5108 179.2071 1.877 0.7085 -178.8946 178.0071 -1.596 63.2409 -117.9675 -114.0859 64.7057 179.8032 -0.444 -0.036 179.7168 -0.1025 -179.8548 179.5007 -0.2516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28279 LenC2= 5066 LenP2D= 16609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00307 0.01015 0.01184 0.01658 0.01737 0.01767 0.01808 0.02060 0.02079 0.02100 0.02108 0.02120 0.02135 0.02976 0.04788 0.09992 0.11281 0.12119 0.12654 0.14422 0.15795 0.15873 0.15999 0.16079 0.16166 0.17267 0.18181 0.21520 0.22429 0.23353 0.24691 0.24905 0.25165 0.25228 0.25671 0.26300 0.27181 0.31867 0.33325 0.33757 0.34478 0.34634 0.41646 0.42114 0.44519 0.44748 0.45534 0.45726 0.45991 0.46261 0.46571 0.46974 0.52069 0.60097 0.95760 0.98173 RFO step: Lambda=-4.82441018D-08. 1 2 3 0.00120749 0.00000142 0.00000000 0.00000123 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.42053 3.07273 3.06532 3.45666 3.59962 2.39374 1.94986 1.95200 2.61934 1.92306 1.92707 2.64527 2.65651 2.67661 2.07239 2.67858 2.85589 2.66395 2.66612 2.07010 2.06676 2.12207 1.84425 1.84904 1.92377 1.91717 1.77489 1.91418 1.88651 1.99772 2.15003 2.05081 2.07338 2.01207 2.14536 2.12559 2.08272 2.10532 2.09513 2.07923 2.04315 2.16035 2.13387 2.06762 2.08143 2.11071 2.10813 2.06349 2.08637 2.08655 2.11022 2.12718 2.12045 2.03554 2.52566 0.33687 0.20293 -1.98586 -1.82983 2.26456 -0.10036 3.06100 2.22122 -0.90061 -2.02440 1.13696 -2.98152 0.15680 0.01465 -3.13021 -3.09872 0.04864 0.02336 -3.11247 -0.05074 3.11614 3.11188 -0.00443 -0.02516 -3.13571 3.11070 0.00015 0.00880 -3.08758 3.11713 0.02075 0.34583 -2.79251 -2.76314 0.38171 -3.12958 0.00158 -0.01231 3.11885 0.01006 -3.12097 3.10756 -0.02346 0.00003 -0.00007 -0.00002 -0.00002 0.00007 0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00005 0.00000 -0.00030 -0.00008 0.00003 -0.00016 -0.00016 -0.00011 -0.00004 -0.00007 -0.00002 -0.00010 -0.00004 0.00002 -0.00003 -0.00007 -0.00005 0.00001 0.00001 -0.00003 -0.00003 -0.00015 0.00006 0.00010 0.00002 0.00001 0.00050 0.00033 0.00055 0.00030 -0.00003 -0.00003 0.00004 0.00002 -0.00007 -0.00003 0.00003 0.00000 0.00005 -0.00010 0.00005 -0.00013 -0.00006 0.00019 0.00003 0.00019 -0.00022 -0.00016 0.00017 -0.00001 -0.00005 -0.00020 0.00024 0.00151 0.00028 0.00159 0.00036 0.00153 0.00030 0.00010 0.00020 0.00012 0.00022 0.00024 0.00034 -0.00170 -0.00181 0.00024 0.00014 0.00006 0.00008 -0.00004 -0.00002 -0.00021 -0.00027 -0.00010 -0.00016 0.00020 0.00026 0.00019 0.00024 -0.00018 -0.00033 -0.00024 -0.00039 -0.00159 -0.00149 -0.00154 -0.00143 0.00013 0.00011 0.00019 0.00016 -0.00002 0.00000 0.00014 0.00016 0.00005 -0.00006 -0.00002 -0.00017 0.00026 0.00002 0.00002 0.00001 -0.00006 0.00001 0.00004 0.00002 -0.00001 0.00006 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00006 -0.00001 0.00003 0.00003 0.00002 0.00005 0.00001 0.00007 -0.00003 0.00000 -0.00007 0.00003 0.00004 -0.00003 0.00006 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00010 -0.00006 0.00019 0.00014 0.00018 0.00012 0.00014 0.00008 -0.00003 -0.00009 -0.00003 -0.00009 -0.00002 -0.00008 -0.00044 -0.00046 -0.00007 -0.00009 -0.00018 -0.00013 -0.00012 -0.00008 -0.00002 0.00016 -0.00008 0.00010 0.00010 -0.00018 0.00006 -0.00023 -0.00006 -0.00020 0.00024 0.00011 -0.00012 -0.00009 -0.00042 -0.00039 0.00011 0.00015 -0.00006 -0.00002 0.00004 0.00000 0.00017 0.00013 0.00023 -0.00011 -0.00002 -0.00046 0.00018 0.00006 -0.00014 -0.00014 -0.00017 -0.00004 -0.00003 -0.00001 -0.00011 0.00002 0.00000 -0.00007 -0.00003 -0.00004 0.00004 0.00002 -0.00003 -0.00001 -0.00015 0.00000 0.00008 0.00005 0.00003 0.00052 0.00038 0.00055 0.00038 -0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00006 0.00010 -0.00004 0.00005 -0.00010 0.00006 -0.00014 -0.00002 0.00016 0.00004 0.00016 -0.00019 -0.00015 0.00016 -0.00001 -0.00008 -0.00010 0.00018 0.00170 0.00041 0.00177 0.00048 0.00167 0.00038 0.00007 0.00011 0.00009 0.00013 0.00022 0.00027 -0.00213 -0.00227 0.00018 0.00004 -0.00012 -0.00006 -0.00016 -0.00009 -0.00022 -0.00011 -0.00018 -0.00006 0.00030 0.00008 0.00024 0.00002 -0.00024 -0.00053 0.00000 -0.00029 -0.00171 -0.00158 -0.00195 -0.00182 0.00024 0.00026 0.00013 0.00014 0.00002 0.00001 0.00031 0.00030 3.42075 3.07262 3.06530 3.45619 3.59980 2.39379 1.94972 1.95185 2.61917 1.92302 1.92704 2.64527 2.65639 2.67663 2.07240 2.67851 2.85586 2.66390 2.66616 2.07012 2.06673 2.12206 1.84410 1.84904 1.92386 1.91721 1.77493 1.91470 1.88689 1.99827 2.15041 2.05075 2.07335 2.01204 2.14542 2.12556 2.08266 2.10542 2.09509 2.07928 2.04305 2.16041 2.13373 2.06760 2.08159 2.11075 2.10830 2.06329 2.08622 2.08671 2.11021 2.12710 2.12035 2.03572 2.52736 0.33729 0.20470 -1.98538 -1.82817 2.26494 -0.10029 3.06111 2.22131 -0.90048 -2.02417 1.13723 -2.98366 0.15454 0.01482 -3.13017 -3.09883 0.04859 0.02320 -3.11257 -0.05097 3.11603 3.11170 -0.00449 -0.02486 -3.13564 3.11094 0.00016 0.00856 -3.08811 3.11713 0.02047 0.34412 -2.79409 -2.76509 0.37989 -3.12934 0.00184 -0.01218 3.11899 0.01008 -3.12096 3.10787 -0.02316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.007870 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.150811e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 11 3 4 6 8 14 18 19 14 20 21 9 11 10 15 12 14 13 13 16 17 1.8101 1.626 1.6221 1.8292 1.9048 1.2667 1.0318 1.033 1.3861 1.0176 1.0198 1.3998 1.4058 1.4164 1.0967 1.4174 1.5113 1.4097 1.4109 1.0954 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 4 4 6 2 2 18 14 14 20 2 2 9 8 8 10 9 9 12 1 1 8 10 10 13 11 11 12 5 5 7 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 8 6 8 8 18 19 19 20 21 21 9 11 11 10 15 15 12 14 14 8 13 13 13 16 16 12 17 17 7 10 10 121.5855 105.6678 105.9421 110.2239 109.8455 101.6939 109.6747 108.089 114.4609 123.1879 117.5026 118.7959 115.2828 122.9201 121.7871 119.3313 120.6259 120.0419 119.1314 117.0639 123.7789 122.2618 118.4658 119.257 120.9349 120.7871 118.229 119.5402 119.5503 120.9067 121.8786 121.4931 116.628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3 3 4 4 8 8 3 3 4 4 6 6 20 20 21 21 2 2 11 11 2 2 9 9 8 8 15 15 9 9 14 14 9 9 12 12 1 1 8 8 10 10 16 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 18 19 18 19 18 19 9 11 9 11 9 11 5 10 5 10 10 15 10 15 1 13 1 13 12 14 12 14 13 16 13 16 5 7 5 7 12 17 12 17 11 17 11 144.7097 19.3014 11.627 -113.7813 -104.8418 129.7499 -5.7504 175.3821 127.2663 -51.6012 -115.9895 65.1431 -170.8287 8.9842 0.8392 -179.3479 -177.5434 2.787 1.3382 -178.3315 -2.9073 178.5415 178.2975 -0.2538 -1.4416 -179.6631 178.23 0.0086 0.5041 -176.9054 178.5985 1.1891 19.8148 -159.9989 -158.316 21.8703 -179.3119 0.0907 -0.7055 178.6971 0.5761 -178.8182 178.0503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.60449999999992 AuxInfo=1/0/N:12,13,9,10,11,8,14,1,7,6,5,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:21ClSO1O1O1NNC3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s1s8;s10;s11s12;s5s7s10;s9;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.280356 0.000000 4.670050 1.448086 0.000000 2.908224 1.441875 2.519052 0.000000 6.741432 5.632049 5.373462 6.871951 0.000000 3.680289 1.711695 2.536806 2.537256 6.089039 0.000000 6.726703 6.100170 5.931185 7.027329 2.269362 7.048878 0.000000 2.723614 1.743758 2.584229 2.607799 4.429658 2.713058 4.703835 0.000000 4.010187 2.688490 2.839084 3.798114 3.102006 3.576103 3.494849 1.402759 0.000000 4.497857 4.004047 4.225972 4.972409 2.405092 4.778747 2.441394 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5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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-339.3590 -101.3498 -413.2505 -49.0662 54.9185 -121.8001 45.0817 -718.5643 -572.4087 -262.5332 13.4694 -71.7857 -43.5545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.60449999999992 AuxInfo=1/0/N:12,13,9,10,11,8,14,1,7,6,5,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:21ClSO1O1O1NNC3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s1s8;s10;s11s12;s5s7s10;s9;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.408785 0.000000 4.974550 1.626019 0.000000 3.345520 1.622097 2.835153 0.000000 6.864295 5.386409 4.826471 6.612404 0.000000 3.446844 1.829184 2.756142 2.833464 6.316524 0.000000 6.928678 6.500437 6.424208 7.440277 2.319556 7.489249 0.000000 2.822939 1.904837 2.823791 2.890936 4.242052 2.895985 4.876211 0.000000 4.131268 2.804548 2.967644 3.948645 2.851683 3.879962 3.711450 1.399818 0.000000 4.644249 4.146422 4.370273 5.150845 2.426643 5.075084 2.466361 2.430673 1.416400 0.000000 1.810066 2.918068 4.149805 3.442238 5.087493 3.473172 5.155519 1.405763 2.451287 2.834584 0.000000 4.093158 4.694457 5.322966 5.476236 3.699700 5.420471 2.956981 2.792374 2.443370 1.417444 2.436990 0.000000 2.774166 4.218726 5.242858 4.772421 4.867575 4.756616 4.357380 2.429084 2.832385 2.460833 1.409699 1.410850 0.000000 6.154105 5.282486 5.099893 6.363133 1.266711 6.249505 1.386094 3.790463 2.497595 1.511273 4.344321 2.583623 3.870382 0.000000 4.996405 2.879984 2.418485 4.139253 2.535797 4.037959 4.017069 2.173993 1.096663 2.182691 3.443439 3.440263 3.928822 2.682489 0.000000 4.930619 5.789625 6.375582 6.541039 4.050119 6.458662 2.696405 3.887120 3.443557 2.190590 3.418668 1.095448 2.156977 2.836047 4.356929 0.000000 2.883703 5.086529 6.240434 5.461639 5.832978 5.449601 5.038273 3.419300 3.925850 3.454987 2.168904 2.184435 1.093681 4.764080 5.022117 2.490998 0.000000 3.152838 2.383582 3.566531 2.802975 7.214834 1.031823 8.216846 3.452386 4.628217 5.760981 3.711671 5.915357 5.038784 7.040219 4.905386 6.935679 5.573427 0.000000 4.479524 2.363521 2.686372 3.440038 6.520194 1.032952 7.955505 3.635520 4.380260 5.633965 4.400372 6.152856 5.635567 6.646429 4.298161 7.184288 6.382459 1.736175 0.000000 6.694547 6.724948 6.868930 7.507305 3.242555 7.728750 1.017638 4.983764 4.018502 2.672919 5.007034 2.686440 4.022152 2.121572 4.531999 2.173806 4.538248 8.358775 8.305355 0.000000 7.930900 7.313059 7.068720 8.293787 2.531817 8.309629 1.019760 5.780889 4.534529 3.392648 6.146778 3.966708 5.371494 2.065582 4.662929 3.642288 6.037812 9.085731 8.700268 1.753638 0.000000 0.8221004 0.3613785 0.2700870 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28279 LenC2= 5018 LenP2D= 16341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.15D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1462.51431706116 -1461.90882173504 0.605495326117 -1462.67965461877 -0.770832883737 -1462.81401746819 -0.134362849411 -1463.03619129172 -0.222173823537 -1463.07912477806 -0.042933486335 -1463.09288781480 -0.013763036737 -1463.09534237639 -0.002454561592 -1463.09550040009 -0.000158023702 -1463.09551367969 -0.000013279599 -1463.09551925988 -0.000005580190 -1463.09551978697 -0.000000527089 -1463.09548549067 0.000034296296 -1463.09548581478 -0.000000324107 -1463.09548571625 0.000000098533 -1463.09548587241 -0.000000156163 -1463.09548587993 -0.000000007521 -1463.09548588042 -0.000000000493 -1463.09548588048 -0.000000000054 -1463.09548588050 -0.000000000021 -1463.09548588050 -0.000000000005 -1463.09548588 21 1.459991404141e+03 -5.743218660827e+03 1.675438574123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.63308235e-01 -1.28961909e+00 1.91331645e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.038702212 -0.025361106 0.001976748 0.022191579 -0.033496004 0.111850073 0.067194953 0.160604611 -0.054233440 -0.127705654 -0.090914110 -0.106346823 0.010064889 0.048674127 0.051275074 -0.021346318 0.008524979 0.040875420 -0.005762179 -0.001416300 0.001285351 0.050426752 -0.022991906 0.010473445 0.001184749 0.013490197 -0.000108538 0.004724971 0.001677832 -0.001263554 0.017295143 0.001773883 0.001286192 0.007738321 -0.004096136 -0.000772322 0.001630994 -0.003887036 0.001123288 0.003686413 -0.037707877 -0.045813946 -0.001990628 -0.004280374 0.000146473 0.001065316 -0.000680138 0.000105831 -0.001996261 -0.000942627 0.000062952 -0.002783363 -0.012283291 -0.005236106 0.011563819 0.007397979 -0.001784964 -0.006661417 -0.009537858 -0.009523998 0.008180134 0.005451155 0.004622844 0.160604611 0.040003158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1463.17684832960 -1463.17689694580 -0.000048616193 -1463.17687946539 0.000017480404 -1463.17689856048 -0.000019095085 -1463.17689931197 -0.000000751496 -1463.17689934286 -0.000000030891 -1463.17689936349 -0.000000020623 -1463.17689936482 -0.000000001332 -1463.17689936489 -0.000000000070 -1463.17689936489 0.000000000001 -1463.17689936 10 1.458116477916e+03 -5.657568387109e+03 1.634093666216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737647 -88.323230 -18.777615 -18.777358 -18.752225 -14.043086 -14.041504 -10.028582 -10.012385 -9.985044 -9.960086 -9.959271 -9.958417 -9.953079 -9.216527 -7.913625 -7.042642 -7.028445 -7.027925 -5.933093 -5.932278 -5.930858 -0.993829 -0.965825 -0.895241 -0.853435 -0.847552 -0.830882 -0.800639 -0.740528 -0.717881 -0.652381 -0.613816 -0.588392 -0.557134 -0.528848 -0.496463 -0.487936 -0.478891 -0.465836 -0.451823 -0.436311 -0.427082 -0.404980 -0.397938 -0.384615 -0.375302 -0.372674 -0.352262 -0.319021 -0.304030 -0.283684 -0.283337 -0.262693 -0.257782 -0.254582 -0.248955 -0.247299 -0.243582 -0.223493 -0.107609 -0.100636 -0.090503 -0.054083 -0.041175 -0.018346 -0.006893 0.011448 0.034707 0.053138 0.070260 0.082743 0.097672 0.116516 0.131834 0.138341 0.163855 0.179543 0.190594 0.208834 0.227252 0.236932 0.253012 0.270528 0.278812 0.294280 0.304034 0.319779 0.333618 0.339184 0.351836 0.361308 0.367559 0.373736 0.375936 0.389797 0.399184 0.409861 0.424817 0.434000 0.439153 0.457953 0.469849 0.475934 0.492483 0.503609 0.508444 0.537596 0.539909 0.561149 0.579629 0.587393 0.618132 0.635241 0.646466 0.669097 0.687667 0.704156 0.713170 0.736948 0.753454 0.768716 0.779121 0.787368 0.813743 0.833519 0.842684 0.851516 0.883892 0.911553 0.915772 0.923393 0.934416 0.946310 0.979012 1.015533 1.037841 1.054499 1.096987 1.102235 1.124725 1.191590 1.281575 1.302398 1.376008 1.400907 1.546174 1.666392 5.031307 5.047661 5.078509 5.856959 5.878389 5.897117 7.341948 8.816789 22.214435 22.464246 22.523213 22.552218 22.626487 22.664395 22.748320 31.367784 31.427956 41.412507 41.436079 41.537940 191.584488 217.718922 137.016830 121.098442 29.118771 29.118618 29.117592 22.045942 22.047432 15.957733 15.955913 15.952723 15.954025 15.954709 15.954617 15.952996 21.398317 18.408257 20.478810 20.497854 20.498125 17.470879 17.476191 17.477937 2.560884 2.480245 2.847667 1.934682 2.096620 2.078450 2.299697 1.777674 2.028036 2.409250 1.807864 1.737490 1.763361 1.401345 1.532417 1.484090 1.664400 1.708631 2.203416 1.686584 1.363356 2.370638 1.346449 2.081736 1.571373 1.561551 1.966709 1.811573 2.357062 1.634249 1.586771 2.167700 1.815606 2.175834 2.040005 2.314487 2.061060 2.376560 1.768482 3.253304 1.587070 2.802109 2.683297 2.401846 2.948519 2.705720 1.431407 1.327511 1.914264 1.266539 1.355991 1.441384 1.622320 1.540614 1.495405 1.207641 1.945079 1.382117 1.381669 1.305327 1.813490 1.284946 1.737754 1.680869 1.518755 1.793773 1.959955 1.803521 1.871399 1.779360 1.940947 2.253832 2.096228 1.983875 2.066009 1.860495 2.020307 2.303650 2.257474 2.385905 1.929236 2.405863 2.609723 2.211491 2.362859 2.496260 2.545894 2.401931 3.267144 2.842660 2.391625 2.123778 2.598824 2.595662 2.637967 2.781350 2.703952 2.701630 2.634623 2.648371 2.615520 2.831102 2.693130 2.612090 2.823417 2.718651 2.993158 3.074275 2.916228 3.192586 2.795496 3.012533 3.096998 2.995045 2.841524 3.246618 3.007900 3.469653 3.216211 3.134273 3.114700 3.100100 4.641454 3.389945 4.673885 5.133538 13.825388 13.875310 13.880964 16.510877 16.576741 16.511720 29.745926 34.868480 57.410278 57.407785 57.404749 57.402573 57.394224 57.397925 57.385956 80.078034 80.074415 105.856413 105.853311 105.844980 495.375332 561.968147 1.458116477916D+03 PT2044.900S 2017-11-17T18:02:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O N N C C C C C C C H H H H H H H 0.063506 1.133428 -0.558638 -0.535123 -0.202345 -0.813568 -0.616262 0.003532 -0.388967 0.361854 -0.197741 -0.380632 -0.183126 0.100980 0.305171 0.269532 0.268957 0.354335 0.355062 0.322438 0.337608 0.00000 -14.04309 -14.04150 -10.02858 -10.01239 -9.98504 -9.96009 -9.95927 -9.95842 -9.95308 -9.21653 -7.91362 -7.04264 -7.02844 -7.02793 -5.93309 -5.93228 -5.93086 -0.99383 -0.96582 -0.89524 -0.85344 -0.84755 -0.83088 -0.80064 -0.74053 -0.71788 -0.65238 -0.61382 -0.58839 -0.55713 -0.52885 -0.49646 -0.48794 -0.47889 -0.46584 -0.45182 -0.43631 -0.42708 -0.40498 -0.39794 -0.38462 -0.37530 -0.37267 -0.35226 -0.31902 -0.30403 -0.28368 -0.28334 -0.26269 -0.25778 -0.25458 -0.24896 -0.24730 -0.24358 -0.22349 -0.10761 -0.10064 -0.09050 -0.05408 -0.04117 -0.01835 -0.00689 0.01145 0.03471 0.05314 0.07026 0.08274 0.09767 0.11652 0.13183 0.13834 0.16385 0.17954 0.19059 0.20883 0.22725 0.23693 0.25301 0.27053 0.27881 0.29428 0.30403 0.31978 0.33362 0.33918 0.35184 0.36131 0.36756 0.37374 0.37594 0.38980 0.39918 0.40986 0.42482 0.43400 0.43915 0.45795 0.46985 0.47593 0.49248 0.50361 0.50844 0.53760 0.53991 0.56115 0.57963 0.58739 0.61813 0.63524 0.64647 0.66910 0.68767 0.70416 0.71317 0.73695 0.75345 0.76872 0.77912 0.78737 0.81374 0.83352 0.84268 0.85152 0.88389 0.91155 0.91577 0.92339 0.93442 0.94631 0.97901 1.01553 1.03784 1.05450 1.09699 1.10223 1.12472 1.19159 1.28158 1.30240 1.37601 1.40091 1.54617 1.66639 5.03131 5.04766 5.07851 5.85696 5.87839 5.89712 7.34195 8.81679 22.21443 22.46425 22.52321 22.55222 22.62649 22.66440 22.74832 31.36778 31.42796 41.41251 41.43608 41.53794 191.58449 217.71892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73765 -88.32323 -18.77762 -18.77736 -18.75223 -14.04309 -14.04150 -10.02858 -10.01239 -9.98504 -9.96009 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97501 1.00962 1.09523 0.92460 1.78607 1.79862 1.80245 0.22843 0.22741 0.22744 0.71290 0.87329 0.91828 0.63119 0.86184 0.95385 0.74104 1.22736 0.97787 1.00509 1.14480 0.59353 1.79745 1.79751 1.79545 0.20913 0.20834 0.20954 0.70473 0.71310 0.67823 0.44582 0.37513 0.43142 1.13287 0.85887 0.98143 1.01431 1.17377 0.86110 1.22649 0.46750 0.31123 0.50399 1.13289 0.85887 0.98249 1.01550 1.08152 1.17172 1.00128 0.42392 0.47237 0.36820 1.13253 0.85917 0.97476 0.86343 1.30798 1.02748 1.03613 0.46075 0.21641 0.37491 1.15961 0.83081 0.85530 0.85814 1.05415 1.01884 0.91554 0.38336 0.30040 0.33779 1.15913 0.83130 0.82525 0.73223 0.97949 1.00052 1.16077 0.22137 0.21941 0.50154 1.17442 0.81382 0.74396 0.59248 0.85138 0.87681 0.84614 -0.01234 -0.15984 0.22725 1.17438 0.81389 0.75539 0.60839 0.89439 0.98780 0.72897 0.00559 0.21820 0.19289 1.17437 0.81395 0.75841 0.44237 0.90366 0.91083 0.78726 -0.09107 -0.26036 0.21894 1.17446 0.81391 0.74503 0.69803 0.81432 0.90454 0.82319 -0.00308 -0.07756 0.22394 1.17440 0.81403 0.75429 0.55953 0.93368 0.91919 0.75547 0.16316 0.04719 0.23066 1.17438 0.81407 0.75603 0.51516 0.89513 0.94542 0.77485 -0.05956 0.16437 0.22219 1.17455 0.81405 0.79250 0.22960 0.87952 0.86097 0.74401 0.12619 0.05996 0.16115 0.49543 0.16499 0.51479 0.24967 0.50947 0.22311 0.48506 0.17956 0.48335 0.16805 0.49334 0.18475 0.48620 0.16853 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O N N C C C C C C C H H H H H H H 0.005949 0.944446 -0.531568 -0.508754 -0.253554 -0.713938 -0.631012 0.045927 -0.379890 0.341636 -0.116794 -0.351597 -0.202057 0.157515 0.339582 0.235532 0.267410 0.335382 0.348602 0.321909 0.345272 0.00000 1.15370359e+00 -2.26030813e+00 7.53213118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9324 -5.7451 1.9145 6.7284 -77.3577 -100.3352 -100.6369 -14.2332 -16.3327 3.1765 15.4189 -7.5586 -7.8603 -14.2332 -16.3327 3.1765 154.2691 -47.4676 -21.7205 25.8009 -28.6298 19.2976 33.8067 6.6281 4.0550 -16.7923 -2602.9519 -1385.5383 -298.7662 -156.2373 -242.9721 -43.4312 63.5990 17.9600 66.6166 -784.7173 -614.5365 -265.0824 70.4564 -30.2717 -11.0946 0 -1463.1768994 9.761E-9 2.967E-5 11.4636067,-5.6196507,-5.843956,-10.5820028,-12.1429348,2.3616659 C01 [X(C7H7Cl1N2O3S1)] 1.1537036 -2.2603081 0.7532131 @ -0.000032798 -0.000000243 -0.000003272 -0.000033514 0.000097524 -0.000014763 -0.000018620 -0.000059381 0.000009744 0.000004512 0.000019015 0.000019244 0.000000830 0.000014823 0.000015871 -0.000025695 0.000022763 -0.000027551 -0.000058579 0.000014259 -0.000020806 0.000047125 -0.000090074 0.000023781 -0.000014020 0.000033495 -0.000011001 -0.000001352 -0.000035865 0.000011489 0.000064371 0.000057588 -0.000017198 0.000012597 0.000048813 -0.000004594 -0.000031933 -0.000032737 -0.000000549 0.000034806 -0.000050032 -0.000002349 0.000006026 -0.000000175 0.000003058 -0.000000626 -0.000015152 -0.000012160 0.000004136 0.000003803 -0.000006425 0.000018909 0.000004813 0.000006477 0.000012385 -0.000012066 0.000002270 0.000018336 -0.000010877 0.000024574 -0.000006897 -0.000010294 0.000004162 227.60449999999992 AuxInfo=1/0/N:12,13,9,10,11,8,14,1,7,6,5,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:21ClSO1O1O1NNC3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s1s8;s10;s11s12;s5s7s10;s9;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213020 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.60449999999992 0 1 AuxInfo=1/0/N:12,13,9,10,11,8,14,1,7,6,5,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:21ClSO1O1O1NNC3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s1s8;s10;s11s12;s5s7s10;s9;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17302.inp" -scrdir="/scratch/" chk=000213020-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000049 0.039594 0.011204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.713512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.1813929140 170 388 170 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.60449999999992 AuxInfo=1/0/N:12,13,9,10,11,8,14,1,7,6,5,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:21ClSO1O1O1NNC3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s1s8;s10;s11s12;s5s7s10;s9;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.408785 0.000000 4.974549 1.626019 0.000000 3.345519 1.622097 2.835153 0.000000 6.864295 5.386409 4.826471 6.612404 0.000000 3.446844 1.829185 2.756142 2.833464 6.316524 0.000000 6.928677 6.500436 6.424208 7.440276 2.319556 7.489249 0.000000 2.822939 1.904837 2.823790 2.890935 4.242053 2.895985 4.876211 0.000000 4.131267 2.804547 2.967643 3.948645 2.851683 3.879962 3.711450 1.399819 0.000000 4.644248 4.146422 4.370272 5.150844 2.426642 5.075084 2.466360 2.430673 1.416400 0.000000 1.810066 2.918067 4.149804 3.442237 5.087493 3.473172 5.155518 1.405763 2.451287 2.834585 0.000000 4.093158 4.694456 5.322966 5.476236 3.699700 5.420471 2.956981 2.792374 2.443370 1.417444 2.436990 0.000000 2.774165 4.218726 5.242858 4.772420 4.867574 4.756616 4.357380 2.429084 2.832385 2.460833 1.409699 1.410850 0.000000 6.154105 5.282486 5.099893 6.363133 1.266711 6.249506 1.386093 3.790464 2.497596 1.511273 4.344321 2.583624 3.870383 0.000000 4.996404 2.879984 2.418485 4.139252 2.535797 4.037959 4.017069 2.173993 1.096662 2.182690 3.443438 3.440263 3.928821 2.682489 0.000000 4.930619 5.789625 6.375582 6.541038 4.050119 6.458662 2.696404 3.887120 3.443558 2.190590 3.418669 1.095447 2.156977 2.836047 4.356929 0.000000 2.883703 5.086529 6.240434 5.461638 5.832978 5.449601 5.038272 3.419300 3.925850 3.454987 2.168904 2.184435 1.093681 4.764080 5.022117 2.490998 0.000000 3.152838 2.383582 3.566531 2.802975 7.214834 1.031823 8.216845 3.452385 4.628216 5.760981 3.711671 5.915357 5.038783 7.040220 4.905386 6.935679 5.573426 0.000000 4.479525 2.363522 2.686372 3.440039 6.520194 1.032952 7.955505 3.635520 4.380260 5.633965 4.400372 6.152857 5.635567 6.646430 4.298162 7.184288 6.382459 1.736175 0.000000 6.694547 6.724948 6.868930 7.507305 3.242554 7.728750 1.017638 4.983764 4.018502 2.672919 5.007034 2.686440 4.022153 2.121571 4.531999 2.173806 4.538248 8.358775 8.305355 0.000000 7.930899 7.313059 7.068720 8.293786 2.531817 8.309628 1.019760 5.780889 4.534529 3.392648 6.146778 3.966708 5.371494 2.065582 4.662929 3.642287 6.037812 9.085730 8.700268 1.753637 0.000000 C7H7ClN2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.60449999999992 AuxInfo=1/0/N:12,13,9,10,11,8,14,1,7,6,5,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:21ClSO1O1O1NNC3C3C3C3C3C3C3HHHHHHH/rB:;s2;s2;;s2;;s2;s8;s9;s1s8;s10;s11s12;s5s7s10;s9;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8221004 0.3613785 0.2700871 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28279 LenC2= 5018 LenP2D= 16341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.15D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1462.53854212868 -1461.10629670949 1.432245419200 -1462.25275586436 -1.146459154880 -1460.93774687616 1.315008988202 -1463.12898310123 -2.191236225067 -1463.07707431094 0.051908790287 -1463.10222122276 -0.025146911820 -1463.17381426405 -0.071593041291 -1463.17632588762 -0.002511623567 -1463.17667213008 -0.000346242457 -1463.17673853425 -0.000066404174 -1463.17674291860 -0.000004384348 -1463.17688895994 -0.000146041342 -1463.17688823308 0.000000726864 -1463.17688905146 -0.000000818381 -1463.17688911092 -0.000000059457 -1463.17688927868 -0.000000167760 -1463.17688928717 -0.000000008498 -1463.17688928749 -0.000000000316 -1463.17688928759 -0.000000000101 -1463.17688928759 0.000000000003 -1463.17688928759 -0.000000000005 -1463.17688929 22 1.458116542640e+03 -5.657568689106e+03 1.634093864264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146902. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.00D-14 1.52D-09 XBig12= 3.92D+02 1.04D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.00D-14 1.52D-09 XBig12= 1.66D+02 2.12D+00. 63 vectors produced by pass 2 Test12= 1.00D-14 1.52D-09 XBig12= 7.66D-01 1.03D-01. 63 vectors produced by pass 3 Test12= 1.00D-14 1.52D-09 XBig12= 9.72D-04 3.28D-03. 60 vectors produced by pass 4 Test12= 1.00D-14 1.52D-09 XBig12= 2.66D-07 4.88D-05. 14 vectors produced by pass 5 Test12= 1.00D-14 1.52D-09 XBig12= 2.95D-11 4.73D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.52D-09 XBig12= 4.31D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 329 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.258 5.680 142.324 2.770 -4.406 75.474 348.228 43.355 338.238 -14.359 -20.495 160.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT895.500S 2017-11-17T18:06:12.000+01:00 -100.73765 -88.32323 -18.77762 -18.77736 -18.75222 -14.04308 -14.04150 -10.02858 -10.01238 -9.98504 -9.96008 -9.95926 -9.95841 -9.95308 -9.21653 -7.91362 -7.04264 -7.02845 -7.02793 -5.93309 -5.93228 -5.93086 -0.99383 -0.96582 -0.89524 -0.85343 -0.84755 -0.83088 -0.80064 -0.74053 -0.71788 -0.65238 -0.61381 -0.58839 -0.55713 -0.52885 -0.49646 -0.48793 -0.47889 -0.46583 -0.45182 -0.43631 -0.42708 -0.40498 -0.39793 -0.38461 -0.37530 -0.37267 -0.35226 -0.31902 -0.30403 -0.28368 -0.28334 -0.26269 -0.25778 -0.25458 -0.24895 -0.24730 -0.24358 -0.22349 -0.10761 -0.10063 -0.09050 -0.05408 -0.04117 -0.01835 -0.00689 0.01144 0.03471 0.05313 0.07026 0.08275 0.09768 0.11652 0.13183 0.13835 0.16386 0.17954 0.19060 0.20884 0.22727 0.23700 0.25303 0.27055 0.27882 0.29427 0.30404 0.31978 0.33363 0.33921 0.35188 0.36131 0.36758 0.37373 0.37595 0.38981 0.39919 0.40988 0.42482 0.43401 0.43917 0.45795 0.46985 0.47594 0.49249 0.50362 0.50844 0.53760 0.53990 0.56115 0.57962 0.58740 0.61813 0.63526 0.64647 0.66912 0.68765 0.70416 0.71317 0.73696 0.75346 0.76873 0.77913 0.78737 0.81373 0.83352 0.84270 0.85153 0.88389 0.91156 0.91578 0.92339 0.93442 0.94632 0.97904 1.01551 1.03785 1.05450 1.09701 1.10222 1.12472 1.19162 1.28158 1.30240 1.37600 1.40091 1.54617 1.66639 5.03133 5.04764 5.07848 5.85698 5.87840 5.89714 7.34194 8.81681 22.21444 22.46425 22.52322 22.55222 22.62649 22.66440 22.74832 31.36779 31.42796 41.41251 41.43608 41.53794 191.58449 217.71892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O O N N C C C C C C C H H H H H H H 0.005975 0.944355 -0.531571 -0.508738 -0.253567 -0.713923 -0.631005 0.046074 -0.379856 0.341684 -0.116979 -0.351649 -0.202049 0.157545 0.339588 0.235554 0.267418 0.335371 0.348599 0.321906 0.345269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S O O O N N C C C C C C C 0.005975 0.944355 -0.531571 -0.508738 -0.253567 -0.029953 0.036170 0.046074 -0.040268 0.341684 -0.116979 -0.116095 0.065369 0.157545 0.00000 -1.12507947e+00 2.32927038e+00 5.62388359e-01 1.87257861e+02 5.68005353e+00 1.42323611e+02 2.76963617e+00 -4.40562685e+00 7.54743621e+01 -3.6070 -0.0019 -0.0016 0.0012 1.8541 4.9426 42.2901 51.2365 83.8549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2787 51.2271 83.8531 105.0627 113.9696 134.0042 158.8320 206.4825 220.2644 233.7524 262.3325 286.1030 292.8246 325.7380 366.6836 430.4875 439.8784 449.8062 474.1559 495.1948 499.6738 541.4782 613.3253 624.1556 646.6819 708.5235 746.6615 768.2623 799.7597 814.2596 834.8931 918.5696 960.1041 975.1264 993.9825 1050.5396 1071.8087 1097.1998 1117.7685 1157.0779 1238.7619 1339.8298 1363.0411 1394.5534 1455.5356 1526.1180 1557.1147 1587.8151 1596.0169 1638.9600 3140.7199 3143.5297 3172.4558 3379.2182 3526.0626 3550.7803 3677.5200 5.8051 6.9515 6.7069 5.1834 8.0331 1.8453 5.6228 5.6076 4.9881 7.3991 4.2658 4.1661 10.3275 7.0562 6.3918 8.9277 3.1530 2.8773 1.9580 3.8590 2.4559 2.5927 1.5771 4.3184 6.8899 4.5584 3.4700 2.2347 3.5269 13.4862 1.4833 4.1580 1.4548 1.3877 4.6376 1.8852 1.5711 2.0479 3.6796 1.3529 1.3898 3.1190 4.7112 5.4783 2.9113 1.0903 7.1265 2.1040 6.4436 2.1867 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