Gaussian 09 GINC-KIMIK2023 CBGUSER 000092438 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.22659999999985 0 1 AuxInfo=1/0/N:11,13,15,14,9,12,10,16,7,8,3,6,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:20SSOO1O1O1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s5;s1;s2s7s9;s9;s1s8;s11s12;s7;s2s14;s3s6s14;s11;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25897.inp" -scrdir="/scratch/" chk=000092438.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 7 7 8 9 9 11 11 12 13 14 14 15 9 12 10 15 16 20 8 8 16 10 14 12 10 11 13 17 13 18 15 16 19 1.7123 1.7125 1.7153 1.715 1.3685 0.9811 1.2634 1.2634 1.2463 1.3138 1.3812 1.4023 1.4188 1.3775 1.4249 1.0827 1.3775 1.083 1.3791 1.4358 1.081 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 9 10 16 10 4 4 5 1 1 10 2 2 7 9 9 13 1 1 8 11 11 12 7 7 15 2 2 14 3 3 6 1 2 3 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 15 20 14 5 12 12 10 11 11 7 9 9 13 17 17 8 13 13 12 18 18 15 16 16 14 19 19 6 14 14 91.8023 89.1452 111.6879 108.8015 120.6382 119.6752 119.6866 120.6876 112.0421 127.2703 116.5409 120.9991 122.4599 112.0603 125.2746 122.665 119.2372 112.0382 128.7246 112.057 123.8724 124.0705 115.9186 120.2823 123.7992 109.5938 121.3005 129.1057 120.6853 113.1984 126.1163 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 12 12 9 9 15 15 10 10 20 20 14 14 10 10 4 4 5 5 1 1 11 11 1 1 10 10 9 9 17 17 1 1 8 8 7 7 16 16 7 7 15 15 1 1 1 1 2 2 2 2 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 9 9 12 12 10 10 15 15 16 16 10 10 14 14 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 10 11 8 13 7 9 14 19 6 14 2 9 15 16 1 13 1 13 2 7 2 7 13 17 13 17 12 18 12 18 11 18 11 18 2 19 2 19 3 6 3 6 -179.9601 0.0031 -179.9297 -0.0107 0.0035 -179.9769 -0.0064 179.9875 -0.0293 -179.9732 0.0006 179.9807 -0.006 -179.9635 179.9018 -0.002 -0.1152 179.9811 179.9416 -0.0376 -0.0155 -179.9947 0.005 179.9956 179.9652 -0.0443 -0.0131 179.979 179.9961 -0.0118 0.0153 -179.9768 179.9247 -0.0674 0.0085 -179.9848 179.9644 -0.0289 -0.0999 179.9598 179.9461 0.0058 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-06 104 120 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 20 20 20 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= 6328 NPrTT= 32224 LenC2= 5318 LenP2D= 17261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01616 0.01661 0.01826 0.01839 0.01840 0.01856 0.01876 0.01974 0.01979 0.02033 0.02047 0.02108 0.02132 0.02135 0.02205 0.02294 0.09741 0.10276 0.15169 0.16006 0.16076 0.16289 0.19964 0.22765 0.24153 0.24598 0.25000 0.25000 0.25000 0.25066 0.25340 0.25857 0.26165 0.27714 0.31729 0.33470 0.33742 0.35650 0.35726 0.35960 0.39958 0.40687 0.43545 0.45436 0.46521 0.47459 0.50203 0.51192 0.51521 0.53368 0.58671 0.77612 0.78514 0.85906 RFO step: Lambda=-5.83162210D-06. 1 2 3 0.00219248 0.00000504 0.00000000 0.00001148 0.00001109 0.00001109 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 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 3.41979 3.40084 3.52374 3.35208 2.62573 1.88161 2.44627 2.45125 2.37192 2.50541 2.63624 2.72481 2.72336 2.64943 2.69369 2.06557 2.63044 2.06129 2.63621 2.80561 2.05569 1.53865 1.51770 1.90254 1.96093 2.18016 2.05328 2.04974 2.06816 1.95899 2.25603 1.97859 2.11583 2.18877 1.98342 2.14864 2.15112 2.09120 1.98761 2.20438 1.95611 2.18629 2.14079 2.01941 2.14963 2.11414 1.94815 2.12151 2.21352 2.15140 1.96684 2.16494 -3.14155 0.00004 3.14158 -0.00007 0.00005 -3.14157 0.00003 3.14151 -0.00167 -3.13976 -0.00012 3.14150 0.00015 -3.14142 3.14013 -0.00141 0.00153 -3.14001 3.14156 -0.00006 -0.00003 3.14153 0.00000 -3.14158 3.14159 0.00001 -0.00005 3.14158 3.14153 -0.00002 0.00008 -3.14155 -3.14157 -0.00001 -0.00011 -3.14158 3.14146 -0.00001 -0.00175 -3.13980 3.13987 0.00181 -0.00002 0.00012 0.00086 -0.00006 0.00022 0.00018 0.00052 0.00051 0.00045 0.00007 0.00031 0.00036 0.00034 0.00051 -0.00002 0.00008 0.00033 0.00006 0.00037 0.00022 0.00008 -0.00004 -0.00006 -0.00013 0.00015 0.00035 -0.00017 -0.00018 0.00009 0.00006 -0.00015 -0.00013 -0.00008 0.00021 -0.00004 0.00007 -0.00003 0.00010 0.00012 -0.00022 -0.00010 0.00000 0.00010 -0.00018 0.00014 0.00004 0.00022 0.00001 -0.00023 0.00012 0.00006 -0.00018 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00011 0.00001 0.00001 -0.00001 -0.00001 0.00015 0.00015 -0.00015 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00010 -0.00011 0.00010 -0.00011 0.00235 0.00162 0.00327 0.00108 0.00021 0.00013 0.00016 0.00024 -0.00022 -0.00050 -0.00045 0.00019 -0.00050 -0.00037 -0.00010 0.00004 -0.00030 0.00007 -0.00025 0.00060 -0.00003 -0.00071 -0.00082 -0.00014 0.00049 0.00041 -0.00027 -0.00032 -0.00082 -0.00007 0.00089 -0.00034 -0.00041 0.00075 0.00037 -0.00081 0.00043 -0.00021 0.00022 -0.00001 0.00019 0.00047 -0.00066 0.00025 0.00038 -0.00063 0.00041 -0.00012 -0.00030 0.00016 -0.00022 0.00006 -0.00005 -0.00003 -0.00003 0.00006 -0.00004 0.00000 0.00001 0.00002 0.00072 -0.00078 0.00006 0.00002 -0.00006 -0.00007 0.00166 0.00156 -0.00148 -0.00157 0.00001 0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00006 0.00000 0.00005 -0.00001 -0.00008 -0.00002 0.00002 0.00007 0.00003 0.00001 0.00004 0.00002 0.00074 -0.00078 0.00072 -0.00079 -0.00114 -0.00106 0.00229 -0.00139 0.00024 0.00018 0.00033 0.00025 0.00050 -0.00037 0.00067 0.00045 0.00065 0.00086 0.00008 0.00015 0.00061 0.00006 0.00073 -0.00020 0.00024 0.00036 0.00007 -0.00040 0.00083 0.00042 -0.00019 -0.00023 0.00073 0.00002 -0.00075 -0.00085 -0.00060 0.00145 -0.00021 0.00075 -0.00054 0.00035 0.00016 -0.00051 -0.00033 -0.00052 0.00085 -0.00081 0.00018 0.00063 0.00076 0.00029 -0.00106 0.00020 0.00028 -0.00045 0.00003 -0.00001 0.00005 0.00001 0.00006 0.00003 -0.00024 0.00012 0.00332 -0.00369 0.00014 0.00017 -0.00034 -0.00031 -0.00021 -0.00016 0.00007 0.00012 0.00000 -0.00003 0.00005 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00006 0.00038 0.00000 0.00036 -0.00003 0.00335 -0.00373 0.00338 -0.00370 0.00121 0.00056 0.00556 -0.00031 0.00046 0.00031 0.00049 0.00049 0.00028 -0.00086 0.00022 0.00064 0.00015 0.00050 -0.00002 0.00019 0.00032 0.00013 0.00048 0.00040 0.00021 -0.00036 -0.00075 -0.00054 0.00132 0.00088 -0.00040 -0.00048 -0.00008 -0.00005 0.00013 -0.00119 -0.00101 0.00220 0.00016 -0.00005 -0.00011 0.00014 0.00038 -0.00052 -0.00014 -0.00005 0.00019 -0.00056 0.00056 0.00000 0.00118 0.00018 -0.00135 0.00035 0.00005 -0.00040 -0.00002 -0.00003 0.00002 0.00006 0.00002 0.00003 -0.00023 0.00014 0.00404 -0.00447 0.00020 0.00019 -0.00039 -0.00038 0.00145 0.00140 -0.00141 -0.00146 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00000 0.00006 0.00000 -0.00008 -0.00003 -0.00004 0.00001 0.00041 0.00001 0.00039 0.00000 0.00409 -0.00450 0.00410 -0.00449 3.42100 3.40141 3.52930 3.35178 2.62618 1.88192 2.44676 2.45174 2.37220 2.50455 2.63645 2.72545 2.72351 2.64993 2.69367 2.06576 2.63076 2.06142 2.63669 2.80601 2.05590 1.53829 1.51695 1.90200 1.96225 2.18104 2.05289 2.04925 2.06808 1.95894 2.25616 1.97740 2.11482 2.19097 1.98358 2.14859 2.15101 2.09133 1.98800 2.20386 1.95597 2.18624 2.14098 2.01885 2.15019 2.11414 1.94933 2.12169 2.21217 2.15175 1.96689 2.16453 -3.14157 0.00001 -3.14159 0.00000 0.00007 -3.14154 -0.00020 -3.14153 0.00237 3.13896 0.00008 -3.14149 -0.00025 3.14138 3.14158 -0.00001 0.00012 -3.14147 3.14157 -0.00004 0.00000 3.14157 -0.00001 -3.14159 3.14157 -0.00001 0.00001 3.14159 3.14159 -0.00002 0.00000 -3.14158 3.14158 0.00000 0.00030 -3.14157 -3.14133 -0.00002 0.00234 3.13888 -3.13922 -0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000862 0.000187 0.007389 0.002191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.764777e-06 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 1 2 2 3 3 4 5 6 7 7 8 9 9 11 11 12 13 14 14 15 9 12 10 15 16 20 8 8 16 10 14 12 10 11 13 17 13 18 15 16 19 1.8097 1.7996 1.8647 1.7738 1.3895 0.9957 1.2945 1.2971 1.2552 1.3258 1.395 1.4419 1.4411 1.402 1.4254 1.0931 1.392 1.0908 1.395 1.4847 1.0878 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001 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 9 10 16 10 4 4 5 1 1 10 2 2 7 9 9 13 1 1 8 11 11 12 7 7 15 2 2 14 3 3 6 1 2 3 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 15 20 14 5 12 12 10 11 11 7 9 9 13 17 17 8 13 13 12 18 18 15 16 16 14 19 19 6 14 14 88.158 86.9577 109.0077 112.3531 124.9138 117.6446 117.4413 118.4971 112.2421 129.2608 113.3646 121.2281 125.4073 113.6414 123.1083 123.2504 119.8168 113.8818 126.3014 112.0767 125.2651 122.6582 115.7037 123.1649 121.1314 111.6209 121.5538 126.8253 123.2661 112.6918 124.0417 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 12 12 9 9 15 15 10 10 20 20 14 14 10 10 4 4 5 5 1 1 11 11 1 1 10 10 9 9 17 17 1 1 8 8 7 7 16 16 7 7 15 1 1 1 1 2 2 2 2 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 9 9 12 12 10 10 15 15 16 16 10 10 14 14 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 10 11 8 13 7 9 14 19 6 14 2 9 15 16 1 13 1 13 2 7 2 7 13 17 13 17 12 18 12 18 11 18 11 18 2 19 2 19 3 6 3 -179.9978 0.0021 -180.001 -0.0037 0.0027 -179.9986 0.002 -180.0044 -0.0956 180.1053 -0.0067 -180.0052 0.0085 180.0098 179.9162 -0.0807 0.0875 -179.9094 179.998 -0.0035 -0.0019 179.9966 -0.0001 -179.9993 179.9998 0.0006 -0.0028 179.9995 179.9965 -0.0013 0.0044 -179.9978 180.0015 -0.0007 -0.0063 -179.9994 -180.0075 -0.0007 -0.1001 180.1026 -180.0987 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22659999999985 AuxInfo=1/0/N:11,13,15,14,9,12,10,16,7,8,3,6,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:20SSOO1O1O1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s5;s1;s2s7s9;s9;s1s8;s11s12;s7;s2s14;s3s6s14;s11;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.329968 0.000000 5.065595 4.830387 0.000000 3.863027 7.332510 8.906174 0.000000 2.891820 7.128427 7.459053 2.195256 0.000000 6.573316 4.608684 2.273045 10.407990 9.267319 0.000000 3.019894 2.585032 2.672160 6.806793 5.846295 3.613416 0.000000 2.691700 6.524841 7.683480 1.263424 1.263353 9.264985 5.694938 0.000000 1.712332 2.731733 4.992063 4.740366 4.401719 5.930285 2.395860 3.824161 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74108 1.22727 0.97890 1.00450 1.11585 0.82559 1.79116 1.79973 1.80579 0.21105 0.20923 0.20870 0.61846 0.73654 0.80641 0.23921 0.42078 0.75293 0.74105 1.22734 0.97776 1.00652 1.10253 0.80410 1.79263 1.80043 1.80487 0.21059 0.20903 0.20909 0.63997 0.74440 0.79170 0.26209 0.45782 0.77868 1.13230 0.85941 0.95391 0.87528 1.20868 1.00015 1.25958 0.39641 0.19894 0.50378 1.13270 0.85886 0.98758 0.92643 0.97414 1.28326 1.05189 0.22787 0.39381 0.36433 1.13270 0.85885 0.98747 0.92738 1.37187 0.88633 1.05169 0.44516 0.17516 0.36736 1.13252 0.85918 0.97524 0.85199 1.05540 1.30686 1.02010 0.20403 0.46163 0.37369 1.15979 0.83018 0.89394 0.75684 0.94843 1.11265 0.86341 -0.02624 0.16002 0.25443 1.15950 0.83056 0.89431 0.57857 0.99765 0.98122 0.99536 0.09642 0.08274 0.29558 1.17423 0.81380 0.74612 0.66057 0.93628 0.89365 0.83885 -0.13967 -0.12703 0.27312 1.17427 0.81380 0.75967 0.59146 0.94684 0.85879 0.84717 -0.15126 0.17855 0.25665 1.17431 0.81405 0.75042 0.53531 0.90209 0.94597 0.79546 0.04325 0.10052 0.22533 1.17419 0.81405 0.76379 0.46440 0.82077 0.92663 0.91609 -0.03702 0.00809 0.28197 1.17437 0.81409 0.75781 0.49841 0.95089 0.91172 0.76044 0.13383 0.05802 0.19376 1.17429 0.81403 0.77383 0.28574 0.86963 0.91687 0.84890 -0.10959 -0.00766 0.21864 1.17433 0.81402 0.76071 0.67733 0.92659 0.91248 0.80666 0.19566 0.11132 0.26280 1.17453 0.81385 0.80689 0.19941 0.89827 0.83971 0.74949 0.10629 0.13088 0.16528 0.51357 0.21562 0.50847 0.19046 0.50142 0.17928 0.47670 0.13138 -3.4832 -4.7359 0.0005 5.8789 -135.2840 -95.3117 -104.0376 -11.6724 -0.0168 0.0052 -23.7396 16.2327 7.5069 -11.6724 -0.0168 0.0052 -75.8184 27.8143 0.0049 -52.1150 -26.6952 0.0531 5.4055 17.1856 0.0166 -0.0124 -7214.5222 -1127.7378 -107.8454 -310.2463 -0.7895 -267.9174 0.0367 0.0033 -0.0236 -988.6884 -950.4274 -232.5529 0.2091 0.0019 -23.8676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22659999999985 AuxInfo=1/0/N:11,13,15,14,9,12,10,16,7,8,3,6,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:20SSOO1O1O1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s5;s1;s2s7s9;s9;s1s8;s11s12;s7;s2s14;s3s6s14;s11;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.565652 0.000000 5.223296 4.993775 0.000000 3.995272 7.526129 9.213474 0.000000 2.963054 7.392521 7.763168 2.297923 0.000000 6.730827 4.660074 2.327953 10.658012 9.551585 0.000000 3.114722 2.682475 2.786185 6.978442 6.041871 3.685079 0.000000 2.810404 6.772628 7.988392 1.294508 1.297144 9.535284 5.885205 0.000000 1.809676 2.887965 5.165699 4.810606 4.507313 6.062819 2.459407 3.925059 0.000000 2.800079 1.864684 4.102195 6.239824 5.727670 4.682306 1.325806 5.296523 1.441141 0.000000 2.676071 3.334223 6.534826 4.264898 4.660605 7.242392 3.779009 3.728434 1.402019 2.569028 0.000000 1.799649 5.334362 6.984956 2.342425 2.342125 8.326876 4.643099 1.441906 2.510836 3.917466 2.336866 0.000000 2.684151 4.752550 7.438742 2.866740 3.656192 8.427504 4.811650 2.528479 2.366508 3.767147 1.425437 1.391971 0.000000 4.507821 2.629864 2.393012 8.327445 7.435878 2.421990 1.395036 7.263248 3.649466 2.260687 4.824757 5.985480 6.010194 0.000000 5.217270 1.773847 3.694438 8.729865 8.177927 2.912610 2.362273 7.800389 3.919297 2.504493 4.786174 6.418700 6.134752 1.395021 0.000000 5.507334 4.056690 1.389474 9.462070 8.302276 1.255164 2.533066 8.316819 4.974469 3.667135 6.231967 7.143782 7.337311 1.484667 2.508364 0.000000 3.730344 3.011575 7.019077 5.066987 5.709384 7.390517 4.235363 4.702440 2.198764 2.917975 1.093050 3.368915 2.221533 5.037792 4.687259 6.509140 0.000000 3.730049 5.518056 8.519130 2.666834 4.116144 9.435985 5.861730 2.844703 3.403157 4.755191 2.239890 2.183135 1.090788 7.014051 7.025193 8.374890 2.654637 0.000000 6.305044 2.519810 4.193631 9.781902 9.265720 2.757244 3.400140 8.875490 4.976318 3.579794 5.753621 7.483732 7.134326 2.224544 1.087823 2.842907 5.530082 7.980188 0.000000 6.149705 5.880101 0.995705 10.124048 8.577562 2.404695 3.777826 8.880728 6.159961 5.088548 7.530511 7.928282 8.422500 3.251093 4.446623 1.955318 8.006489 9.505319 4.771766 0.000000 1.0097353 0.1957762 0.1639819 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= 172 172 172 172 172 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 6328 NPrTT= 32224 LenC2= 5261 LenP2D= 16978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.28D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 171 171 171 171 171 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1512.09221321998 -1512.14412966885 -0.051916448871 -1509.63379080041 2.510338868443 -1512.20909495719 -2.575304156778 -1512.03629930162 0.172795655563 -1512.58083344949 -0.544534147863 -1512.55453821388 0.026295235611 -1512.59714308782 -0.042604873940 -1512.61906576194 -0.021922674123 -1512.61941723507 -0.000351473129 -1512.61950209904 -0.000084863971 -1512.61951220610 -0.000010107065 -1512.61951525750 -0.000003051399 -1512.61951860065 -0.000003343151 -1512.61950884175 0.000009758902 -1512.61951969209 -0.000010850338 -1512.61951992385 -0.000000231760 -1512.61952015223 -0.000000228382 -1512.61952023553 -0.000000083292 -1512.61952024619 -0.000000010667 -1512.61952024730 -0.000000001110 -1512.61952024735 -0.000000000044 -1512.61952024736 -0.000000000016 -1512.61952025 23 1.509017426934e+03 -6.067118709547e+03 1.796218954447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 939524096 MDV= 794553021 LenX= 794553021 LenY= 794518724 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37040626e+00 -1.86324946e+00 2.03254365e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.023755664 0.066355434 -0.000012653 -0.001608215 -0.064482604 -0.000018057 0.022987822 0.009607285 0.000002425 0.031697578 -0.033364143 0.000051487 -0.018918545 0.044656709 -0.000029176 -0.018484234 -0.011400672 -0.000070341 -0.006267903 0.013032353 0.000015705 0.014234726 -0.000314628 -0.000056193 -0.007952816 -0.019278485 -0.000017946 0.031540648 0.026858991 0.000030167 0.023370443 -0.012775592 -0.000001674 0.004148389 -0.017851376 0.000059663 0.003860342 -0.021206437 0.000003728 0.004359820 0.003341179 -0.000069988 -0.024334129 -0.000145778 0.000001330 -0.022574185 0.019603850 0.000125242 -0.002569726 -0.005997827 -0.000001904 0.005271456 -0.002034512 -0.000002932 -0.004587793 0.000973010 0.000001849 -0.010418014 0.004423242 -0.000010731 0.066355434 0.018486094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1512.64702939055 -1512.64833491599 -0.001305525444 -1512.64796140672 0.000373509268 -1512.64843160863 -0.000470201911 -1512.64844261814 -0.000011009511 -1512.64844664328 -0.000004025135 -1512.64845096510 -0.000004321823 -1512.64855671636 -0.000105751256 -1512.64855681702 -0.000000100665 -1512.64855647831 0.000000338709 -1512.64855682420 -0.000000345882 -1512.64855686150 -0.000000037303 -1512.64855686242 -0.000000000922 -1512.64855686266 -0.000000000237 -1512.64855686267 -0.000000000015 -1512.64855686269 -0.000000000011 -1512.64855686 16 1.507573936206e+03 -5.996063579032e+03 1.761730071630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 939524096 MDV= 794553021 LenX= 794553021 LenY= 794518724 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74114 1.22718 0.98016 1.00407 1.11948 0.86097 1.78958 1.79680 1.80661 0.21161 0.21012 0.20901 0.59269 0.69186 0.80972 0.27899 0.44922 0.79544 0.74110 1.22726 0.97888 1.00632 1.10241 0.84472 1.79110 1.79800 1.80525 0.21128 0.21004 0.20962 0.61328 0.70427 0.78741 0.31058 0.51972 0.81903 1.13238 0.85933 0.95826 0.89026 1.18388 0.99626 1.26090 0.39003 0.21293 0.50560 1.13278 0.85881 0.99285 0.93284 1.00029 1.22547 1.05414 0.25610 0.37823 0.37342 1.13279 0.85879 0.99317 0.93492 1.36557 0.86416 1.04742 0.45415 0.18231 0.37449 1.13255 0.85915 0.97767 0.85643 1.05779 1.29026 1.02269 0.21138 0.45232 0.37716 1.15977 0.83025 0.89009 0.75583 0.94347 1.10674 0.86779 -0.01726 0.17433 0.26691 1.15962 0.83052 0.89176 0.63299 0.98032 0.96289 0.97941 0.10012 0.07836 0.30410 1.17439 0.81384 0.74148 0.70188 0.91017 0.85557 0.82282 -0.13944 -0.09570 0.27354 1.17449 0.81384 0.75651 0.63039 0.92018 0.80627 0.82252 -0.15289 0.15415 0.25345 1.17436 0.81409 0.75272 0.54523 0.89764 0.93714 0.78529 0.04731 0.08742 0.22671 1.17438 0.81403 0.76143 0.51419 0.78291 0.90384 0.88745 -0.03729 0.01022 0.27978 1.17440 0.81411 0.75983 0.50865 0.94836 0.90680 0.75480 0.11654 0.04124 0.19906 1.17436 0.81411 0.77165 0.31794 0.84992 0.90128 0.84398 -0.09860 -0.02856 0.22104 1.17444 0.81403 0.75936 0.69582 0.91766 0.89392 0.78016 0.21099 0.09699 0.26514 1.17460 0.81390 0.80507 0.23805 0.88930 0.82523 0.73795 0.10542 0.12136 0.17015 0.50851 0.22452 0.50337 0.19682 0.49878 0.18940 0.47174 0.13724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O O O N N C C C C C C C C H H H H 0.425366 0.319726 -0.389838 -0.204920 -0.207771 -0.237398 0.022076 0.079917 -0.058549 -0.178909 -0.267900 -0.090944 -0.223800 0.232861 -0.608526 0.118967 0.266973 0.299816 0.311826 0.391028 0.00000 -1.38643168e+00 -1.64177596e+00 -8.93162770e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5240 -4.1730 -0.0023 5.4619 -133.2809 -95.7085 -105.3587 -13.3022 -0.0143 0.0030 -21.8315 15.7409 6.0907 -13.3022 -0.0143 0.0030 -94.3506 30.7229 0.0383 -50.5366 -17.8782 -0.0597 5.0136 17.9793 0.0421 -0.0465 -7564.2563 -1188.2025 -110.4924 -364.4024 -0.3700 -283.2320 0.0828 -0.0160 -0.0005 -1040.9409 -1015.5127 -243.9597 0.0628 -0.1460 -27.1088 0 -1512.6485569 5.279E-9 2.794E-4 -16.2312037,11.7029481,4.5282556,-9.889885,-0.0105984,0.0022052 C01 [X(C8H4N2O4S2)] -1.3864317 -1.641776 -0.0008932 @ -0.000105228 0.000052063 -0.000008329 -0.000519228 -0.000786528 0.000008470 0.000329354 0.000120106 -0.000116106 0.000337341 -0.000448092 -0.000137226 -0.000247360 0.000499705 -0.000137445 -0.000406597 -0.000226564 -0.000161061 0.000145711 -0.000155837 -0.000030628 0.000284260 0.000036244 0.000386327 0.000109007 0.000477305 -0.000000717 0.000285047 0.000819131 0.000012124 0.000237885 -0.000330971 0.000004070 -0.000459314 0.000188235 -0.000089692 0.000150282 -0.000310669 -0.000020218 -0.000392524 0.000322849 -0.000110726 0.000386604 -0.000441352 -0.000016002 0.000134659 0.000223764 0.000419041 0.000020394 -0.000093739 0.000004000 0.000017060 -0.000071111 -0.000000070 -0.000119396 0.000067726 0.000001107 -0.000187958 0.000057736 -0.000006921 252.22659999999985 AuxInfo=1/0/N:11,13,15,14,9,12,10,16,7,8,3,6,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:20SSOO1O1O1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s5;s1;s2s7s9;s9;s1s8;s11s12;s7;s2s14;s3s6s14;s11;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000092438 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H4N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22659999999985 0 1 AuxInfo=1/0/N:11,13,15,14,9,12,10,16,7,8,3,6,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:20SSOO1O1O1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s5;s1;s2s7s9;s9;s1s8;s11s12;s7;s2s14;s3s6s14;s11;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26357.inp" -scrdir="/scratch/" chk=000092438-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 000092438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000821 0.000281 0.014249 0.004413 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.662165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.1109874996 184 424 184 65 65 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22659999999985 AuxInfo=1/0/N:11,13,15,14,9,12,10,16,7,8,3,6,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:20SSOO1O1O1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s5;s1;s2s7s9;s9;s1s8;s11s12;s7;s2s14;s3s6s14;s11;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.565653 0.000000 5.223296 4.993775 0.000000 3.995271 7.526129 9.213473 0.000000 2.963054 7.392522 7.763168 2.297923 0.000000 6.730828 4.660074 2.327953 10.658012 9.551586 0.000000 3.114722 2.682475 2.786185 6.978441 6.041872 3.685080 0.000000 2.810404 6.772628 7.988392 1.294507 1.297145 9.535285 5.885205 0.000000 1.809677 2.887965 5.165699 4.810606 4.507314 6.062820 2.459407 3.925059 0.000000 2.800080 1.864683 4.102195 6.239824 5.727671 4.682306 1.325807 5.296523 1.441141 0.000000 2.676071 3.334223 6.534826 4.264898 4.660606 7.242393 3.779008 3.728433 1.402019 2.569028 0.000000 1.799649 5.334362 6.984956 2.342424 2.342126 8.326876 4.643099 1.441906 2.510836 3.917467 2.336865 0.000000 2.684152 4.752550 7.438742 2.866739 3.656193 8.427505 4.811651 2.528478 2.366508 3.767148 1.425437 1.391971 0.000000 4.507822 2.629864 2.393012 8.327445 7.435879 2.421990 1.395037 7.263248 3.649466 2.260687 4.824757 5.985481 6.010195 0.000000 5.217270 1.773846 3.694438 8.729865 8.177927 2.912611 2.362273 7.800388 3.919297 2.504492 4.786174 6.418701 6.134752 1.395022 0.000000 5.507335 4.056691 1.389474 9.462070 8.302276 1.255164 2.533067 8.316819 4.974469 3.667136 6.231968 7.143783 7.337312 1.484667 2.508365 0.000000 3.730344 3.011575 7.019077 5.066987 5.709385 7.390518 4.235363 4.702440 2.198764 2.917975 1.093051 3.368915 2.221533 5.037793 4.687259 6.509141 0.000000 3.730048 5.518056 8.519130 2.666834 4.116144 9.435985 5.861730 2.844702 3.403157 4.755191 2.239890 2.183134 1.090787 7.014052 7.025193 8.374891 2.654637 0.000000 6.305045 2.519810 4.193630 9.781902 9.265721 2.757244 3.400140 8.875491 4.976318 3.579793 5.753621 7.483732 7.134327 2.224544 1.087823 2.842907 5.530083 7.980188 0.000000 6.149705 5.880100 0.995705 10.124047 8.577562 2.404695 3.777826 8.880727 6.159961 5.088548 7.530510 7.928282 8.422500 3.251093 4.446624 1.955318 8.006489 9.505318 4.771766 0.000000 C8H4N2O4S2 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 0 252.22659999999985 AuxInfo=1/0/N:11,13,15,14,9,12,10,16,7,8,3,6,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:20SSOO1O1O1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s4s5;s1;s2s7s9;s9;s1s8;s11s12;s7;s2s14;s3s6s14;s11;s13;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.0097353 0.1957761 0.1639819 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= 6328 NPrTT= 32224 LenC2= 5261 LenP2D= 16978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.28D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 171 171 171 171 171 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1512.11915961290 -1512.14801933582 -0.028859722916 -1508.97886111876 3.169158217061 -1512.01170557133 -3.032844452571 -1511.61566322274 0.396042348590 -1512.63614127071 -1.020478047965 -1512.62556900196 0.010572268745 -1512.63155028696 -0.005981284995 -1512.64662784244 -0.015077555480 -1512.64824541986 -0.001617577425 -1512.64838978773 -0.000144367865 -1512.64844755482 -0.000057767092 -1512.64845512149 -0.000007566666 -1512.64855074011 -0.000095618629 -1512.64854722968 0.000003510438 -1512.64855103793 -0.000003808258 -1512.64855080867 0.000000229269 -1512.64855115097 -0.000000342301 -1512.64855122554 -0.000000074572 -1512.64855123256 -0.000000007025 -1512.64855123258 -0.000000000013 -1512.64855123263 -0.000000000054 -1512.64855123262 0.000000000011 -1512.64855123 23 1.507573907033e+03 -5.996063469094e+03 1.761730023329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137092. IVT= 122662 IEndB= 122662 NGot= 939524096 MDV= 794552725 LenX= 794552725 LenY= 794518428 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= 17020 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148020746. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.23D-14 1.59D-09 XBig12= 1.57D+03 3.53D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.23D-14 1.59D-09 XBig12= 6.26D+02 5.31D+00. 60 vectors produced by pass 2 Test12= 1.23D-14 1.59D-09 XBig12= 2.43D+00 2.33D-01. 60 vectors produced by pass 3 Test12= 1.23D-14 1.59D-09 XBig12= 7.38D-03 1.16D-02. 60 vectors produced by pass 4 Test12= 1.23D-14 1.59D-09 XBig12= 3.31D-06 2.30D-04. 24 vectors produced by pass 5 Test12= 1.23D-14 1.59D-09 XBig12= 5.64D-10 3.07D-06. 2 vectors produced by pass 6 Test12= 1.23D-14 1.59D-09 XBig12= 1.05D-13 9.11D-08. 2 vectors produced by pass 7 Test12= 1.23D-14 1.59D-09 XBig12= 1.96D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 328 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.618 9.990 169.197 -0.010 0.004 53.113 721.163 37.803 485.455 -0.034 0.045 78.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT865.100S 2017-06-20T00:24:53.000+02:00 -88.17030 -88.16896 -18.82959 -18.80947 -18.80938 -18.78544 -14.22599 -14.05463 -10.06438 -10.02017 -10.00971 -9.99834 -9.99340 -9.98423 -9.96569 -9.96408 -7.77145 -7.76926 -5.79288 -5.79138 -5.78863 -5.78649 -5.78360 -5.78049 -1.11914 -1.03828 -0.96350 -0.95683 -0.93968 -0.86397 -0.78266 -0.77524 -0.73931 -0.72414 -0.67349 -0.62441 -0.60411 -0.55202 -0.52952 -0.52147 -0.50495 -0.49301 -0.48216 -0.46712 -0.45338 -0.43595 -0.42879 -0.42019 -0.41586 -0.40530 -0.39586 -0.37722 -0.37258 -0.35590 -0.35374 -0.30721 -0.29523 -0.28853 -0.27927 -0.27382 -0.27010 -0.26707 -0.25457 -0.24851 -0.24058 -0.16041 -0.12196 -0.10199 -0.06366 -0.04160 -0.04110 -0.01138 -0.00151 0.02200 0.02522 0.03502 0.06103 0.09457 0.10273 0.10919 0.12843 0.13474 0.15965 0.16520 0.18919 0.20832 0.21120 0.21817 0.22953 0.24119 0.24419 0.26079 0.27055 0.28246 0.29567 0.29870 0.30965 0.32149 0.32326 0.33584 0.34461 0.34654 0.36359 0.36555 0.36875 0.37887 0.39371 0.42285 0.42785 0.43671 0.43966 0.44807 0.46604 0.48948 0.50443 0.51534 0.51729 0.52050 0.52737 0.54411 0.55010 0.55741 0.57362 0.57790 0.58581 0.61229 0.62876 0.63628 0.65424 0.66604 0.66648 0.71141 0.72175 0.74715 0.76504 0.77705 0.78162 0.80596 0.81985 0.83792 0.85224 0.87094 0.89498 0.90197 0.94592 0.96430 0.98125 0.98798 1.03852 1.09876 1.13959 1.15705 1.20452 1.32540 1.35063 1.42123 1.52772 1.56611 1.69016 1.72650 5.03413 5.04997 5.07476 5.09515 5.17753 5.20562 7.37698 7.51482 22.25611 22.35189 22.41037 22.49652 22.52130 22.61013 22.63485 22.70087 31.32696 31.49762 41.43890 41.44222 41.51506 41.54171 191.63579 191.79476 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 S S O O O O N N C C C C C C C C H H H H 0.425352 0.319700 -0.389838 -0.204920 -0.207779 -0.237406 0.022062 0.079907 -0.058560 -0.178892 -0.267850 -0.090928 -0.223799 0.232899 -0.608553 0.118965 0.266960 0.299808 0.311842 0.391028 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 15 16 S S O O O O N N C C C C C C C C 0.425352 0.319700 0.001190 -0.204920 -0.207779 -0.237406 0.022062 0.079907 -0.058560 -0.178892 -0.000890 -0.090928 0.076009 0.232899 -0.296711 0.118965 0.00000 1.43695338e+00 1.59763492e+00 -8.93505795e-04 3.12617567e+02 9.99031163e+00 1.69197497e+02 -9.88795220e-03 3.90840247e-03 5.31131247e+01 -11.7498 -5.2265 -1.8102 -0.0021 -0.0002 0.0026 31.4121 44.7559 55.6456 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 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 31.3322 44.7052 55.6450 64.8580 88.4742 139.2377 149.9507 200.6292 200.8808 224.7062 293.2346 320.3762 366.7722 412.1339 443.5019 468.2595 514.5956 517.8358 560.8876 586.9335 606.8857 624.5273 648.7762 661.3013 675.8336 692.9291 731.9973 734.8622 780.8250 820.5005 829.3062 836.3862 906.0472 935.4549 1020.4988 1039.2083 1097.0686 1115.4370 1186.5322 1216.8163 1237.2730 1264.6194 1324.3040 1350.0099 1358.0483 1460.5787 1478.0805 1494.9874 1568.4164 1633.9534 3176.6972 3214.1983 3250.5373 3520.1375 8.1293 14.6444 11.4367 11.1667 10.6374 10.9750 10.6632 9.6523 6.8358 15.0816 6.6328 12.9902 11.5015 11.2508 6.2005 11.3077 3.3717 9.1151 2.7096 8.7784 2.6285 5.7999 2.5922 10.2122 9.7585 6.2738 12.0626 4.1088 6.9537 1.3334 1.5105 6.0340 9.7881 1.4075 2.2115 2.3550 2.7135 1.5351 4.3664 1.9849 3.7118 2.6227 4.0681 8.2343 6.4615 7.8662 8.2206 6.9669 8.4124 9.2602 1.0938 1.0986 1.0959 1.0642 0.0047 0.0172 0.0209 0.0277 0.0491 0.1254 0.1413 0.2289 0.1625 0.4487 0.3360 0.7856 0.9116 1.1259 0.7186 1.4608 0.5261 1.4401 0.5022 1.7817 0.5704 1.3328 0.6428 2.6313 2.6261 1.7748 3.8081 1.3073 2.4979 0.5289 0.6121 2.4870 4.7342 0.7257 1.3570 1.4985 1.9242 1.1253 3.6219 1.7315 3.3478 2.4713 4.2035 8.8420 7.0212 9.8871 10.5815 9.1742 12.1925 14.5664 6.5031 6.6873 6.8225 7.7694 0.8862 1.3338 0.9751 0.2285 0.6945 5.6110 0.6717 3.7651 1.0305 3.2401 0.2430 3.1976 2.2873 10.3603 1.3397 0.1050 18.8739 2.2347 26.9755 28.5922 20.9420 51.7810 88.5879 12.0370 24.4617 2.3984 13.9977 32.4620 1.6682 34.2560 59.0114 65.2738 50.0124 2.0233 4.9263 124.1275 16.8296 157.6330 205.5585 1.1892 455.4772 20.7203 87.9066 17.9395 93.9262 50.0439 57.2931 67.6867 6.7619 319.6094 1.9925 3.1264 21.2038 54.9225 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.30 0.00 0.00 0.19 0.00 0.00 -0.31 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 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