Gaussian 09 GINC-KIMIK2025 CBGUSER 000072139 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.13809999999995 0 1 AuxInfo=1/0/N:10,8,7,9,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SOOO1C3C3C3C3C3C3C3HHHH/rB:;;;s2;s1s5;s5;s6;s3s7;s8s9;s1s2s4;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19126.inp" -scrdir="/scratch/" chk=000072139.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 000072139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 10 6 11 5 11 9 15 11 6 7 8 9 12 10 13 10 14 1.7533 1.7705 1.3948 1.3943 1.3622 0.9728 1.2243 1.3909 1.3867 1.3853 1.3956 1.0854 1.3972 1.0853 1.4025 1.0871 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 6 5 9 2 2 6 1 1 5 5 5 9 6 6 10 3 3 7 8 8 9 1 1 2 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 15 6 7 7 5 8 8 9 12 12 10 13 13 7 10 10 9 14 14 2 4 4 88.6791 107.5846 108.8863 117.6253 121.0205 121.3543 110.5748 128.6472 120.7779 118.2918 120.5089 121.1993 118.5138 121.38 120.1062 119.8187 119.706 120.4753 120.5869 119.4231 119.9901 115.5363 121.8398 122.6239 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 11 11 6 6 11 11 5 5 15 15 2 2 7 7 2 2 6 6 1 1 5 5 5 5 12 12 6 6 13 13 3 3 7 7 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 11 11 5 5 11 11 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 8 2 4 6 7 1 4 7 10 1 8 1 8 9 12 9 12 10 13 10 13 3 10 3 10 9 14 9 14 8 14 8 14 0.0076 -179.9809 -0.006 179.9635 0.0038 179.9897 0.0025 -179.9667 0.0021 -179.9932 -0.0083 179.9812 -179.9942 -0.0046 -179.981 0.0097 0.0044 179.9951 179.9922 -0.0113 0.0047 -179.9988 -179.9997 -0.0044 0.0097 -179.995 -0.0047 -179.9961 179.9987 0.0074 180.0 -0.0087 0.0047 179.996 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 84 100 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2867 LenP2D= 10266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.61D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01334 0.01945 0.01972 0.02087 0.02103 0.02125 0.02156 0.02192 0.02204 0.02209 0.02222 0.06333 0.12089 0.15822 0.16017 0.16310 0.16607 0.18140 0.22533 0.23996 0.24774 0.25027 0.25188 0.27760 0.29847 0.35176 0.35340 0.35510 0.40689 0.42033 0.42934 0.45620 0.45971 0.46188 0.47808 0.49686 0.52685 0.53314 0.93057 RFO step: Lambda=-1.20944298D-06. 1 2 0.00034037 0.00000020 0.00000401 0.00000400 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.44086 3.54079 2.66926 2.70305 2.64870 1.86922 2.32118 2.66641 2.64848 2.66032 2.67671 2.06869 2.66533 2.06648 2.68029 2.06527 1.56130 1.98494 1.94709 2.01934 2.12243 2.14142 1.94148 2.25221 2.08949 2.04223 2.09915 2.14181 2.07615 2.11312 2.09391 2.13783 2.02823 2.11712 2.09996 2.11355 2.06968 1.91772 2.21853 2.14694 -0.00008 3.14152 0.00013 3.14134 0.00009 -3.14151 -0.00014 -3.14138 0.00001 -3.14159 0.00002 -3.14159 -3.14158 0.00001 3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14158 3.14159 0.00001 -0.00001 3.14159 0.00000 3.14159 3.14158 -0.00001 -3.14158 0.00000 0.00000 3.14159 -0.00024 0.00014 0.00012 -0.00053 -0.00014 -0.00003 0.00030 -0.00001 0.00006 0.00015 0.00004 0.00006 -0.00001 0.00002 0.00009 0.00002 -0.00002 0.00011 0.00007 -0.00012 0.00011 0.00001 0.00003 0.00004 -0.00007 0.00007 -0.00003 -0.00004 0.00006 -0.00005 -0.00001 0.00000 0.00009 -0.00008 0.00001 -0.00006 0.00005 -0.00001 -0.00020 0.00021 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00102 0.00022 -0.00003 -0.00073 -0.00018 -0.00023 0.00005 -0.00043 0.00034 0.00028 0.00001 0.00014 -0.00010 -0.00005 0.00018 0.00008 0.00002 -0.00002 0.00004 0.00003 0.00035 -0.00038 0.00010 -0.00020 0.00010 0.00048 -0.00033 -0.00015 0.00018 -0.00015 -0.00003 -0.00022 0.00053 -0.00031 -0.00007 -0.00026 0.00033 -0.00012 -0.00095 0.00112 0.00010 0.00008 -0.00015 0.00039 -0.00011 -0.00010 0.00018 -0.00034 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00019 0.00099 0.00025 -0.00098 -0.00014 0.00014 0.00019 0.00027 -0.00015 0.00012 -0.00005 0.00006 -0.00002 0.00008 0.00006 -0.00004 -0.00025 0.00044 0.00036 -0.00044 0.00004 0.00039 0.00030 0.00017 -0.00047 -0.00009 0.00011 -0.00002 0.00014 -0.00024 0.00010 0.00016 -0.00006 -0.00010 0.00011 -0.00017 0.00006 -0.00005 -0.00018 0.00023 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00121 0.00122 0.00021 -0.00170 -0.00032 -0.00009 0.00025 -0.00016 0.00019 0.00040 -0.00005 0.00019 -0.00012 0.00003 0.00024 0.00004 -0.00022 0.00042 0.00039 -0.00041 0.00040 0.00001 0.00040 -0.00003 -0.00037 0.00039 -0.00023 -0.00017 0.00032 -0.00039 0.00007 -0.00006 0.00046 -0.00040 0.00005 -0.00043 0.00038 -0.00019 -0.00115 0.00134 0.00012 0.00009 -0.00018 0.00036 -0.00012 -0.00012 0.00020 -0.00031 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 3.43965 3.54200 2.66947 2.70134 2.64838 1.86912 2.32143 2.66625 2.64868 2.66072 2.67666 2.06888 2.66520 2.06650 2.68052 2.06531 1.56108 1.98536 1.94748 2.01893 2.12282 2.14143 1.94187 2.25219 2.08913 2.04262 2.09892 2.14164 2.07647 2.11273 2.09398 2.13777 2.02870 2.11672 2.10000 2.11312 2.07006 1.91753 2.21738 2.14828 0.00004 -3.14157 -0.00005 -3.14148 -0.00003 3.14156 0.00006 3.14150 0.00000 -3.14159 -0.00001 -3.14159 3.14158 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000528 0.000097 0.001216 0.000340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094294e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 10 6 11 5 11 9 15 11 6 7 8 9 12 10 13 10 14 1.8208 1.8737 1.4125 1.4304 1.4016 0.9891 1.2283 1.411 1.4015 1.4078 1.4165 1.0947 1.4104 1.0935 1.4183 1.0929 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 5 9 2 2 6 1 1 5 5 5 9 6 6 10 3 3 7 8 8 9 1 1 2 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 15 6 7 7 5 8 8 9 12 12 10 13 13 7 10 10 9 14 14 2 4 4 89.4561 113.7286 111.5599 115.6996 121.6062 122.6942 111.2384 129.0424 119.7192 117.0111 120.2723 122.7167 118.9548 121.0729 119.9723 122.4888 116.2091 121.3021 120.3186 121.0975 118.5839 109.8773 127.1121 123.0106 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 11 11 6 6 11 11 5 5 15 15 2 2 7 7 2 2 6 6 1 1 5 5 5 5 12 12 6 6 13 13 3 3 7 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 11 11 5 5 11 11 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 8 2 4 6 7 1 4 7 10 1 8 1 8 9 12 9 12 10 13 10 13 3 10 3 10 9 14 9 14 8 14 8 -0.0046 -180.0039 0.0072 -180.0145 0.005 180.005 -0.0083 180.0124 0.0007 -179.9997 0.0009 -179.9998 180.0009 0.0003 -180.0004 -0.0001 -0.0005 -180.0002 -180.0007 -0.0002 0.0001 180.0006 -180.0001 0.0003 -0.0004 180.0 -0.0002 180.0 -180.0007 -0.0005 180.0005 0.0003 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|-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 0 164.13809999999995 AuxInfo=1/0/N:10,8,7,9,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SOOO1C3C3C3C3C3C3C3HHHH/rB:;;;s2;s1s5;s5;s6;s3s7;s8s9;s1s2s4;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.684639 0.000000 5.869969 4.806230 0.000000 2.630703 2.298598 7.031862 0.000000 2.592830 1.394799 3.637001 3.420870 0.000000 1.753327 2.383094 4.134294 3.666816 1.390885 0.000000 3.928076 2.421146 2.386170 4.671716 1.386706 2.421710 0.000000 2.833181 3.664502 3.669959 5.037870 2.413601 1.385282 2.821300 0.000000 4.509399 3.678708 1.362168 5.809292 2.388547 2.772190 1.395599 2.431789 0.000000 4.080456 4.158128 2.390836 5.959097 2.764194 2.391468 2.429042 1.397207 1.402537 0.000000 1.770523 1.394320 5.886245 1.224268 2.250486 2.462881 3.569644 3.844217 4.627216 4.734837 0.000000 4.737072 2.669239 2.647349 4.956911 2.151561 3.404394 1.085384 3.906621 2.166816 3.419354 4.013191 0.000000 3.077424 4.541247 4.544832 5.574159 3.404100 2.159299 3.906562 1.085290 3.414221 2.156683 4.456776 4.991900 0.000000 4.976257 5.245147 2.632043 7.005422 3.851253 3.377059 3.411782 2.150858 2.161716 1.087066 5.782926 4.317088 2.475633 0.000000 6.215906 4.728780 0.972772 7.019174 3.765772 4.549998 2.388738 4.344219 1.913014 3.193808 5.951504 2.223006 5.304369 3.576894 0.000000 2.5355370 0.6566627 0.5215816 -9.99982 -9.99439 -9.96100 -9.94065 -9.93572 -9.92727 -7.74659 -5.76842 -5.76435 -5.75635 -1.07486 -1.01639 -0.98652 -0.83403 -0.78690 -0.72236 -0.69210 -0.61623 -0.59962 -0.56908 -0.51013 -0.49252 -0.48671 -0.45594 -0.43281 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-0.02094 -0.05701 -0.01275 -0.00447 0.06046 -0.04363 0.02401 0.06474 -0.00306 -0.00439 -0.00852 -0.00345 -0.01152 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74108 1.22728 0.97842 1.00620 1.10030 0.84313 1.79248 1.79520 1.80896 0.21093 0.21022 0.20861 0.63505 0.67175 0.84184 0.27632 0.41838 0.86139 1.13242 0.85915 0.96355 0.88498 0.99769 1.16613 1.26242 0.12713 0.32586 0.44707 1.13224 0.85948 0.94837 0.88310 1.12888 1.03908 1.31485 0.35647 0.22161 0.51940 1.13253 0.85915 0.98248 0.82984 1.07342 1.27853 1.03110 0.19652 0.38450 0.35369 1.17432 0.81392 0.77542 0.22703 0.82953 0.89781 0.86108 -0.15730 -0.18317 0.17950 1.17418 0.81399 0.73375 0.67506 0.88942 0.91205 0.87922 0.03132 0.09515 0.28976 1.17420 0.81413 0.73975 0.54740 0.90610 0.93901 0.84154 0.11570 0.19944 0.26689 1.17433 0.81411 0.75232 0.51434 0.90700 0.95587 0.77388 -0.05877 0.14874 0.21617 1.17439 0.81405 0.77956 0.25569 0.81165 0.93863 0.81362 -0.00874 -0.12967 0.19065 1.17430 0.81415 0.74929 0.53017 0.94301 0.90574 0.79986 0.14110 0.07560 0.24246 1.17448 0.81401 0.80010 0.38139 0.86139 0.85846 0.79953 0.08190 0.18799 0.19652 0.51269 0.22663 0.51612 0.22599 0.51281 0.22267 0.49244 0.14603 -3.9926 0.3623 0.0010 4.0090 -85.5224 -59.6639 -71.3178 8.0217 0.0035 -0.0023 -13.3544 12.5041 0.8503 8.0217 0.0035 -0.0023 -75.4605 -32.4066 -0.0044 -42.9869 -5.7731 0.0169 -5.3828 -12.8791 -0.0027 0.0012 -2200.0422 -505.7809 -75.0525 12.7516 0.0330 -19.4459 -0.0112 -0.0156 -0.0035 -348.4651 -327.7085 -117.2228 -0.0258 -0.0009 -21.6916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.13809999999995 AuxInfo=1/0/N:10,8,7,9,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SOOO1C3C3C3C3C3C3C3HHHH/rB:;;;s2;s1s5;s5;s6;s3s7;s8s9;s1s2s4;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.716488 0.000000 6.013830 4.922242 0.000000 2.792289 2.338623 7.216190 0.000000 2.677259 1.412510 3.712417 3.537654 0.000000 1.820826 2.390544 4.207370 3.819534 1.411003 0.000000 4.033670 2.456507 2.470569 4.772796 1.401518 2.468106 0.000000 2.920019 3.692327 3.699318 5.218356 2.437679 1.407782 2.866273 0.000000 4.612198 3.719222 1.401632 5.940042 2.402871 2.807968 1.416454 2.453719 0.000000 4.182731 4.200521 2.394218 6.128199 2.790117 2.427690 2.470958 1.410431 1.418348 0.000000 1.873704 1.430390 6.091113 1.228317 2.380603 2.600270 3.698393 4.004769 4.775403 4.902222 0.000000 4.836116 2.705919 2.773320 5.013307 2.170133 3.453008 1.094701 3.960680 2.209266 3.476282 4.110985 0.000000 3.155463 4.572564 4.567383 5.774796 3.436901 2.183294 3.959775 1.093532 3.443772 2.173979 4.619011 5.054211 0.000000 5.096832 5.293356 2.577533 7.192209 3.882551 3.428611 3.446147 2.185416 2.165505 1.092895 5.964121 4.364764 2.521240 0.000000 6.443919 4.938317 0.989146 7.275874 3.923598 4.700247 2.540852 4.437077 1.990460 3.244427 6.235367 2.425146 5.387107 3.552833 0.000000 2.4268281 0.6230344 0.4957592 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 15818 LenC2= 2855 LenP2D= 10165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.50D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -891.912386242266 -891.532009949707 0.380376292559 -891.963729351582 -0.431719401875 -892.167542350576 -0.203812998994 -892.174257298247 -0.006714947671 -892.178307145490 -0.004049847243 -892.179206973840 -0.000899828350 -892.179354801573 -0.000147827734 -892.179381293871 -0.000026492297 -892.179382201452 -0.000000907582 -892.179461417342 -0.000079215890 -892.179461478857 -0.000000061514 -892.179461465604 0.000000013253 -892.179461579075 -0.000000113472 -892.179461584610 -0.000000005535 -892.179461584962 -0.000000000352 -892.179461585010 -0.000000000048 -892.179461584997 0.000000000013 -892.179461585 18 8.898007386549e+02 -3.422033435495e+03 9.799545868230e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57080782e+00 1.42549735e-01 3.81583869e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 0.010741305 0.036245521 0.000015852 -0.008449690 0.003454568 0.000024339 -0.027088787 0.004142487 -0.000007435 0.020835035 -0.013480061 0.000018660 -0.025663926 -0.017428284 -0.000006801 -0.004986144 0.003984693 -0.000000768 0.006683138 -0.008288672 -0.000003848 -0.007580527 0.004729928 0.000011264 0.012853562 0.008191929 0.000016814 -0.011712284 0.010157002 -0.000015256 0.042728369 -0.013884098 -0.000056705 0.001454946 -0.007463153 0.000001886 0.000270651 0.005420621 -0.000001942 -0.005069415 0.000128727 0.000002855 -0.005016232 -0.015911209 0.000001084 0.042728369 0.012434727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.194694508892 -892.194861762555 -0.000167253663 -892.194859138860 0.000002623695 -892.194863305234 -0.000004166375 -892.194864162036 -0.000000856802 -892.194864292355 -0.000000130319 -892.194864293177 -0.000000000822 -892.194864293614 -0.000000000437 -892.194864293624 -0.000000000010 -892.194864293616 0.000000000008 -892.194864294 10 8.889547133431e+02 -3.391060548640e+03 9.650881048558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 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= 8001 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 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 -88.142508 -18.856328 -18.816136 -18.797083 -10.071762 -10.004599 -9.999280 -9.967954 -9.945265 -9.942969 -9.931613 -7.743503 -5.765708 -5.761984 -5.753454 -1.052809 -0.995314 -0.989223 -0.818135 -0.765194 -0.717262 -0.686716 -0.611818 -0.590412 -0.558341 -0.501482 -0.485737 -0.477337 -0.441676 -0.431467 -0.414738 -0.405131 -0.385162 -0.377831 -0.347282 -0.345183 -0.341069 -0.331568 -0.319847 -0.268850 -0.267963 -0.247014 -0.211213 -0.074871 -0.058723 -0.051565 -0.049232 -0.006299 0.012892 0.059074 0.076456 0.096429 0.119742 0.137612 0.149616 0.170638 0.189251 0.196810 0.219026 0.233951 0.236894 0.267601 0.278327 0.301518 0.307115 0.309899 0.326366 0.336587 0.339233 0.364686 0.373148 0.381698 0.385725 0.388911 0.395781 0.415730 0.456219 0.469922 0.472167 0.488077 0.492977 0.530527 0.564899 0.579015 0.605483 0.621011 0.641919 0.657821 0.664143 0.688732 0.710525 0.725340 0.751721 0.794269 0.813467 0.853209 0.860440 0.872165 0.928341 0.942377 0.972439 0.987836 1.036097 1.056201 1.141035 1.155759 1.264435 1.382993 1.582736 1.668470 1.721284 5.068003 5.089546 5.173234 7.413551 22.219613 22.362008 22.482189 22.539459 22.608339 22.646299 22.741812 41.463468 41.485114 41.506716 191.674241 121.095877 29.114936 29.116851 29.116643 15.957376 15.954880 15.957828 15.953425 15.955704 15.953896 15.955049 18.392771 17.454795 17.459419 17.472763 2.511388 2.580810 2.768154 1.695719 2.008677 1.754870 2.026174 1.824263 1.762096 1.799268 1.981679 1.720406 1.412384 1.517142 1.460983 1.856390 2.215149 1.351743 1.684416 1.821063 2.040585 2.116775 2.172097 1.714413 1.900130 2.475265 1.522250 1.870855 1.903735 1.947587 2.337242 1.880184 2.603788 1.589659 2.550599 1.910467 1.706542 1.340226 1.793999 1.858909 2.410290 1.785669 1.240886 1.607722 1.932415 1.251716 1.269692 1.252833 1.476496 1.388284 1.485783 2.162330 1.397712 1.899087 2.344059 1.885872 2.425017 1.485965 1.508422 1.876023 2.336207 2.317048 2.912308 1.559202 2.475467 2.323316 2.256157 2.572717 3.367934 2.712845 2.043404 2.374294 2.666991 2.817362 2.422334 2.667339 2.358168 2.663760 2.655137 2.723384 2.884564 2.914323 2.673936 2.926749 2.758453 2.986225 2.961654 2.674301 3.082517 3.064373 2.604689 2.721562 2.907891 5.054884 5.154891 5.318884 13.836322 13.884314 13.868412 29.786429 57.407462 57.398431 57.405361 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74111 1.22723 0.97923 1.00607 1.10012 0.86693 1.79084 1.79397 1.80907 0.21156 0.21102 0.20909 0.60787 0.64681 0.83634 0.31940 0.48265 0.89139 1.13243 0.85920 0.95959 0.89238 0.97705 1.17758 1.25653 0.14196 0.35821 0.45929 1.13231 0.85944 0.94914 0.89886 1.09641 1.04246 1.31610 0.36034 0.24412 0.52853 1.13258 0.85908 0.98825 0.83318 1.08205 1.24437 1.04021 0.20788 0.36507 0.35784 1.17439 0.81397 0.77551 0.25927 0.80869 0.89276 0.85285 -0.14467 -0.21557 0.18595 1.17430 0.81404 0.73078 0.70391 0.86069 0.89554 0.86384 0.04850 0.06557 0.28864 1.17424 0.81418 0.73948 0.55160 0.88848 0.93715 0.83629 0.10531 0.19046 0.26727 1.17438 0.81414 0.75316 0.52907 0.89549 0.95121 0.76818 -0.04458 0.15012 0.22323 1.17447 0.81408 0.77717 0.30579 0.79123 0.92560 0.80707 -0.02213 -0.11022 0.20056 1.17434 0.81417 0.75026 0.54320 0.93861 0.89688 0.79390 0.13600 0.07137 0.24420 1.17465 0.81405 0.79543 0.40872 0.83562 0.83382 0.77025 0.06797 0.17001 0.19340 0.50688 0.23083 0.51236 0.23426 0.50930 0.22736 0.48292 0.15468 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O C C C C C C C H H H H 0.269269 -0.214227 -0.427702 -0.110510 0.596873 -0.445799 -0.504453 -0.214387 0.336381 -0.362920 -0.063923 0.262291 0.253381 0.263332 0.362394 0.00000 -1.52795119e+00 6.02851794e-02 4.95032545e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8837 0.1532 0.0001 3.8867 -83.3293 -59.9660 -72.0416 8.3563 0.0001 -0.0009 -11.5503 11.8130 -0.2626 8.3563 0.0001 -0.0009 -80.7921 -36.0129 0.0067 -47.1318 -9.5505 0.0037 -6.9613 -14.0042 0.0001 0.0013 -2271.9281 -528.8410 -76.5162 32.1288 -0.0165 -19.6468 0.0083 -0.0143 0.0165 -363.2003 -346.8531 -122.2882 0.0007 -0.0057 -23.0454 0 -892.1948643 7.048E-9 2.129E-4 -8.5873812,8.7826551,-0.1952738,6.2127,0.0001093,-0.0006798 C01 [X(C7H4O3S1)] -1.5279512 0.0602852 0.0000495 @ -0.000216042 0.000077616 0.000008865 0.000515949 0.000471173 0.000009600 0.000191087 -0.000023242 0.000000242 0.000341124 0.000068104 0.000015836 -0.000167491 -0.000073728 0.000001207 0.000491257 0.000041887 -0.000000573 -0.000013562 0.000139789 0.000001064 -0.000212391 -0.000003407 -0.000000043 -0.000278401 -0.000127498 -0.000000933 0.000053624 0.000033900 -0.000000229 -0.000699702 -0.000632631 -0.000035555 -0.000002172 -0.000064725 0.000000122 0.000020885 0.000014551 0.000000525 0.000013480 0.000055645 -0.000000105 -0.000037644 0.000022565 -0.000000023 164.13809999999995 AuxInfo=1/0/N:10,8,7,9,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SOOO1C3C3C3C3C3C3C3HHHH/rB:;;;s2;s1s5;s5;s6;s3s7;s8s9;s1s2s4;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000072139 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4O3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.13809999999995 0 1 AuxInfo=1/0/N:10,8,7,9,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SOOO1C3C3C3C3C3C3C3HHHH/rB:;;;s2;s1s5;s5;s6;s3s7;s8s9;s1s2s4;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19522.inp" -scrdir="/scratch/" chk=000072139-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 000072139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000746 0.000225 0.002616 0.000735 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.674207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.8228766221 126 292 126 43 43 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.13809999999995 AuxInfo=1/0/N:10,8,7,9,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SOOO1C3C3C3C3C3C3C3HHHH/rB:;;;s2;s1s5;s5;s6;s3s7;s8s9;s1s2s4;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.716488 0.000000 6.013830 4.922242 0.000000 2.792290 2.338623 7.216191 0.000000 2.677259 1.412510 3.712417 3.537655 0.000000 1.820825 2.390545 4.207371 3.819534 1.411004 0.000000 4.033670 2.456507 2.470569 4.772797 1.401518 2.468106 0.000000 2.920018 3.692326 3.699318 5.218356 2.437678 1.407781 2.866272 0.000000 4.612198 3.719222 1.401633 5.940042 2.402871 2.807968 1.416454 2.453719 0.000000 4.182730 4.200520 2.394218 6.128199 2.790117 2.427690 2.470958 1.410431 1.418347 0.000000 1.873704 1.430390 6.091113 1.228318 2.380604 2.600270 3.698393 4.004769 4.775403 4.902222 0.000000 4.836115 2.705919 2.773320 5.013307 2.170132 3.453008 1.094701 3.960680 2.209267 3.476282 4.110985 0.000000 3.155464 4.572564 4.567383 5.774797 3.436902 2.183294 3.959775 1.093532 3.443772 2.173979 4.619011 5.054211 0.000000 5.096832 5.293356 2.577533 7.192209 3.882551 3.428611 3.446147 2.185416 2.165506 1.092896 5.964121 4.364764 2.521240 0.000000 6.443919 4.938317 0.989147 7.275874 3.923597 4.700248 2.540852 4.437077 1.990460 3.244428 6.235367 2.425146 5.387107 3.552834 0.000000 C7H4O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.13809999999995 AuxInfo=1/0/N:10,8,7,9,5,6,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:15SOOO1C3C3C3C3C3C3C3HHHH/rB:;;;s2;s1s5;s5;s6;s3s7;s8s9;s1s2s4;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;; 2.4268285 0.6230344 0.4957592 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= 3081 NPrTT= 15818 LenC2= 2855 LenP2D= 10165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.50D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -891.940474510330 -891.535265954874 0.405208555456 -891.966348138362 -0.431082183488 -892.179154372428 -0.212806234066 -892.189860786552 -0.010706414124 -892.193504942514 -0.003644155962 -892.194639692860 -0.001134750346 -892.194774955870 -0.000135263010 -892.194807705346 -0.000032749476 -892.194809614574 -0.000001909229 -892.194811364510 -0.000001749935 -892.194847584583 -0.000036220073 -892.194847644758 -0.000000060175 -892.194847592124 0.000000052634 -892.194847754989 -0.000000162866 -892.194847758359 -0.000000003370 -892.194847758479 -0.000000000120 -892.194847758534 -0.000000000055 -892.194847758545 -0.000000000011 -892.194847758544 0.000000000002 -892.194847759 20 8.889548989496e+02 -3.391061093185e+03 9.650884698553e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 939524096 MDV= 907444172 LenX= 907444172 LenY= 907427855 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040860. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.44D-15 2.08D-09 XBig12= 3.71D+02 9.94D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.44D-15 2.08D-09 XBig12= 9.38D+01 1.53D+00. 45 vectors produced by pass 2 Test12= 7.44D-15 2.08D-09 XBig12= 1.17D+00 1.34D-01. 45 vectors produced by pass 3 Test12= 7.44D-15 2.08D-09 XBig12= 2.07D-03 8.14D-03. 42 vectors produced by pass 4 Test12= 7.44D-15 2.08D-09 XBig12= 1.27D-06 1.64D-04. 13 vectors produced by pass 5 Test12= 7.44D-15 2.08D-09 XBig12= 1.80D-10 1.86D-06. 2 vectors produced by pass 6 Test12= 7.44D-15 2.08D-09 XBig12= 1.90D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 237 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.427 2.302 104.125 0.001 0.004 38.189 317.715 16.486 245.410 0.002 0.013 54.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT390.700S Thu Jun 8 00:44:29 2017 -88.14248 -18.85633 -18.81614 -18.79708 -10.07175 -10.00460 -9.99928 -9.96796 -9.94526 -9.94296 -9.93161 -7.74348 -5.76569 -5.76196 -5.75343 -1.05281 -0.99532 -0.98922 -0.81813 -0.76519 -0.71726 -0.68672 -0.61182 -0.59041 -0.55834 -0.50148 -0.48574 -0.47734 -0.44167 -0.43147 -0.41474 -0.40513 -0.38516 -0.37783 -0.34728 -0.34518 -0.34106 -0.33157 -0.31984 -0.26884 -0.26795 -0.24701 -0.21121 -0.07487 -0.05872 -0.05156 -0.04923 -0.00631 0.01289 0.05907 0.07646 0.09643 0.11975 0.13760 0.14962 0.17064 0.18926 0.19682 0.21903 0.23396 0.23690 0.26761 0.27832 0.30151 0.30715 0.30990 0.32639 0.33657 0.33924 0.36470 0.37320 0.38170 0.38573 0.38890 0.39582 0.41574 0.45625 0.46992 0.47219 0.48807 0.49298 0.53053 0.56493 0.57902 0.60549 0.62103 0.64192 0.65781 0.66416 0.68875 0.71052 0.72537 0.75172 0.79427 0.81348 0.85321 0.86045 0.87215 0.92835 0.94239 0.97247 0.98785 1.03611 1.05618 1.14102 1.15577 1.26443 1.38300 1.58272 1.66847 1.72129 5.06803 5.08956 5.17323 7.41357 22.21961 22.36202 22.48219 22.53946 22.60834 22.64630 22.74181 41.46347 41.48512 41.50672 191.67427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O C C C C C C C H H H H 0.269183 -0.214253 -0.427713 -0.110530 0.596825 -0.445737 -0.504493 -0.214438 0.336391 -0.362843 -0.063794 0.262306 0.253382 0.263319 0.362395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O C C C C C C C 0.269183 -0.214253 -0.065318 -0.110530 0.596825 -0.445737 -0.242188 0.038945 0.336391 -0.099523 -0.063794 0.00000 1.51731432e+00 1.90456556e-01 -4.86565495e-05 1.54427254e+02 2.30219897e+00 1.04124632e+02 1.30766563e-03 4.34690784e-03 3.81885743e+01 -10.9564 -3.1163 -0.0012 -0.0008 0.0016 3.7946 101.5458 129.0058 235.0064 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 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 101.5451 129.0058 235.0064 263.1966 312.4169 354.1319 368.6668 386.4987 435.6833 451.5618 471.2239 565.1023 584.9241 602.5741 611.3670 679.0062 694.3044 765.4942 811.2323 840.1442 865.8553 944.1450 947.7526 1040.2095 1121.6306 1135.6668 1159.9068 1246.9089 1297.6750 1399.7191 1438.0695 1467.8616 1592.6343 1624.4687 1721.2588 3160.5043 3163.7365 3187.6544 3587.3388 10.4269 7.7840 8.6898 7.2617 6.5154 1.1294 6.3856 14.2780 2.8601 9.9764 7.7190 11.4802 10.4650 4.9531 8.4675 7.9846 3.2481 9.3321 1.3369 1.6910 11.3023 1.3338 3.7111 6.8291 1.5259 1.7350 1.3098 1.9848 2.2494 5.1039 4.4526 2.9447 7.3812 7.3665 12.9763 1.0931 1.0897 1.0967 1.0663 0.0633 0.0763 0.2828 0.2964 0.3747 0.0835 0.5114 1.2567 0.3199 1.1986 1.0099 2.1600 2.1095 1.0596 1.8647 2.1690 0.9225 3.2219 0.5184 0.7032 4.9924 0.7005 1.9640 4.3536 1.1310 1.3184 1.0382 1.8182 2.2318 5.8916 5.4253 3.7382 11.0308 11.4534 22.6513 6.4331 6.4261 6.5655 8.0846 0.6244 1.3319 2.5647 0.1041 0.4460 147.9317 5.0646 1.2640 26.1255 4.8166 25.7860 2.2910 20.7139 12.7285 14.7224 1.6858 3.2058 15.5091 14.0582 69.5202 133.8273 0.0856 71.8980 7.2685 144.4420 211.2952 7.3669 15.5397 16.6128 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