Gaussian 09 GINC-KIMIK2132 CBGUSER 000070941 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 124.1173 0 1 AuxInfo=1/0/N:8,7,5,4,6,2,3,1/E:(6,7)/CRV:2.3,5.3,6.1,7.1/rA:16SO1O1CCC3C3CHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4298.inp" -scrdir="/scratch/" chk=000070941.chk nprocshared=8 mem=31GB #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 000070941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 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 (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 1 1 4 4 4 5 5 5 6 6 7 8 8 8 2 3 4 5 6 9 10 7 11 12 7 8 13 14 15 16 1.4492 1.4492 1.7836 1.7816 1.4932 1.0922 1.0923 1.4875 1.0917 1.0916 1.3401 1.492 1.0838 1.0949 1.0947 1.0946 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 2 2 2 3 3 4 1 1 1 6 6 9 1 1 1 7 7 11 4 4 7 5 5 6 6 6 6 14 14 15 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 9 10 9 10 10 7 11 12 11 12 12 7 8 8 6 13 13 14 15 16 15 16 16 121.8602 108.4009 108.3809 108.3994 108.378 99.0222 103.1696 109.0285 109.0293 112.0405 112.033 111.1734 103.0246 109.3897 109.3855 111.7871 111.7921 111.1288 116.9721 118.5849 124.443 117.8116 119.9943 122.194 111.8668 110.3207 110.3251 107.8447 107.8541 108.5168 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 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 9 9 10 10 1 1 11 11 12 12 4 4 8 8 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 7 8 7 8 7 8 6 13 6 13 6 13 5 13 5 13 14 15 16 14 15 16 -112.8927 127.8736 6.3327 112.9268 -6.307 -127.8479 0.0189 -119.2149 119.2443 112.9123 -6.1186 -128.0531 -112.9396 128.0295 6.095 -0.015 -119.0458 119.0197 -0.0184 179.9937 117.1093 -62.8786 -117.1435 62.8686 0.0062 -179.9919 117.3567 -62.6414 -117.3416 62.6602 0.0086 -179.9933 179.9956 -0.0062 179.9869 59.9387 -59.9501 0.0 -120.0482 120.063 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 96 100 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2284 LenP2D= 8188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.44D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00678 0.00872 0.01239 0.01380 0.01812 0.03654 0.05356 0.05664 0.06506 0.06833 0.07221 0.07285 0.07475 0.07625 0.07839 0.07970 0.09554 0.10683 0.12513 0.15661 0.16000 0.16071 0.16172 0.19666 0.22520 0.23615 0.24974 0.26985 0.32302 0.33259 0.34127 0.34249 0.34278 0.34305 0.34552 0.34596 0.34623 0.35469 0.37243 0.51795 0.57161 0.96318 RFO step: Lambda=-1.04966797D-05. 1 2 3 0.00123937 0.00000102 0.00000000 0.00000171 0.00000145 0.00000145 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 A25 A26 A27 A28 A29 A30 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 3.08266 3.08266 3.70151 3.71012 2.85090 2.08309 2.08309 2.83673 2.08285 2.08285 2.57584 2.85745 2.07251 2.08448 2.09133 2.09133 2.10989 1.91555 1.91891 1.91559 1.91895 1.62303 1.82631 1.83439 1.83440 2.00127 2.00128 1.94494 1.80414 1.83204 1.83203 2.01225 2.01225 1.94496 2.06003 2.05244 2.17072 2.11127 2.06085 2.11107 1.94158 1.93964 1.93963 1.88761 1.88761 1.86490 -1.96224 2.20653 0.15217 1.96272 -0.15169 -2.20604 0.00021 -2.11420 2.11463 1.95930 -0.15615 -2.20844 -1.95977 2.20796 0.15568 -0.00021 -2.11566 2.11524 -0.00017 3.14139 1.99998 -1.14164 -2.00033 1.14123 0.00016 -3.14140 1.98897 -1.15259 -1.98863 1.15299 0.00000 3.14156 -3.14156 0.00000 -3.14159 1.03720 -1.03720 -0.00003 -2.10442 2.10436 0.00154 0.00154 -0.00061 -0.00043 0.00055 0.00001 0.00001 0.00066 -0.00003 -0.00003 0.00041 0.00017 0.00007 0.00011 0.00011 0.00011 0.00029 -0.00015 -0.00014 -0.00015 -0.00014 0.00029 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00003 0.00005 -0.00001 -0.00001 -0.00005 -0.00005 0.00006 -0.00012 0.00014 -0.00001 -0.00029 0.00029 0.00000 -0.00014 0.00001 0.00001 0.00006 0.00006 0.00002 0.00006 0.00008 0.00005 -0.00006 -0.00005 -0.00008 0.00000 0.00001 -0.00001 -0.00007 -0.00004 -0.00010 0.00007 0.00010 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00152 0.00152 -0.00064 -0.00030 -0.00111 -0.00053 -0.00052 -0.00064 -0.00047 -0.00047 -0.00067 0.00065 -0.00014 -0.00023 -0.00032 -0.00033 0.00113 -0.00046 -0.00049 -0.00046 -0.00050 0.00062 -0.00071 -0.00082 -0.00082 0.00004 0.00004 0.00187 -0.00089 -0.00078 -0.00078 -0.00002 -0.00002 0.00199 0.00055 0.00009 -0.00063 0.00043 0.00067 -0.00110 0.00050 -0.00015 -0.00015 -0.00033 -0.00033 0.00044 0.00037 0.00106 -0.00031 -0.00038 0.00031 -0.00106 0.00000 0.00068 -0.00068 -0.00035 0.00043 -0.00112 0.00034 0.00112 -0.00043 0.00000 0.00078 -0.00078 0.00000 -0.00001 -0.00142 -0.00143 0.00142 0.00142 0.00000 0.00001 -0.00150 -0.00149 0.00150 0.00150 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00019 -0.00018 -0.00001 0.00018 -0.00018 0.00185 0.00185 -0.00176 -0.00094 0.00194 0.00025 0.00025 0.00191 0.00011 0.00011 0.00109 -0.00005 0.00025 0.00041 0.00041 0.00041 0.00184 -0.00078 -0.00062 -0.00078 -0.00062 0.00059 0.00028 0.00043 0.00043 -0.00028 -0.00029 -0.00036 0.00052 0.00038 0.00037 -0.00057 -0.00057 0.00012 -0.00022 0.00027 -0.00005 -0.00117 0.00103 0.00014 -0.00135 0.00001 0.00001 0.00057 0.00057 0.00029 0.00059 0.00058 0.00060 -0.00058 -0.00059 -0.00057 0.00001 0.00000 0.00002 -0.00073 -0.00049 -0.00097 0.00072 0.00096 0.00048 -0.00001 0.00023 -0.00024 -0.00001 0.00000 0.00054 0.00055 -0.00057 -0.00055 0.00000 0.00000 0.00052 0.00052 -0.00050 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00018 -0.00020 0.00000 0.00019 -0.00019 0.00337 0.00337 -0.00240 -0.00125 0.00083 -0.00027 -0.00027 0.00128 -0.00037 -0.00037 0.00042 0.00060 0.00011 0.00018 0.00009 0.00009 0.00297 -0.00124 -0.00111 -0.00124 -0.00112 0.00122 -0.00044 -0.00040 -0.00039 -0.00024 -0.00025 0.00151 -0.00037 -0.00040 -0.00040 -0.00060 -0.00059 0.00211 0.00033 0.00036 -0.00068 -0.00074 0.00170 -0.00096 -0.00086 -0.00014 -0.00014 0.00024 0.00024 0.00073 0.00097 0.00164 0.00029 -0.00095 -0.00028 -0.00163 0.00001 0.00068 -0.00067 -0.00108 -0.00006 -0.00209 0.00106 0.00208 0.00005 -0.00001 0.00100 -0.00102 -0.00001 0.00000 -0.00088 -0.00088 0.00086 0.00087 0.00001 0.00001 -0.00098 -0.00097 0.00100 0.00100 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00036 -0.00037 0.00000 0.00037 -0.00037 3.08603 3.08603 3.69911 3.70887 2.85173 2.08281 2.08282 2.83801 2.08248 2.08248 2.57626 2.85806 2.07261 2.08465 2.09142 2.09142 2.11287 1.91431 1.91780 1.91435 1.91783 1.62425 1.82587 1.83400 1.83401 2.00103 2.00102 1.94645 1.80378 1.83164 1.83163 2.01165 2.01166 1.94708 2.06036 2.05279 2.17003 2.11053 2.06254 2.11012 1.94073 1.93950 1.93949 1.88785 1.88785 1.86563 -1.96128 2.20816 0.15246 1.96177 -0.15198 -2.20768 0.00022 -2.11352 2.11397 1.95822 -0.15622 -2.21052 -1.95871 2.21004 0.15573 -0.00022 -2.11466 2.11422 -0.00018 3.14139 1.99910 -1.14252 -1.99947 1.14210 0.00017 -3.14139 1.98799 -1.15357 -1.98763 1.15399 0.00001 3.14156 -3.14156 0.00000 3.14159 1.03757 -1.03758 -0.00003 -2.10405 2.10399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001539 0.000282 0.005203 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.990598e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 4 4 4 5 5 5 6 6 7 8 8 8 2 3 4 5 6 9 10 7 11 12 7 8 13 14 15 16 1.6313 1.6313 1.9588 1.9633 1.5086 1.1023 1.1023 1.5011 1.1022 1.1022 1.3631 1.5121 1.0967 1.1031 1.1067 1.1067 -DE/DX = 0.0015|-DE/DX = 0.0015|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 2 3 3 4 1 1 1 6 6 9 1 1 1 7 7 11 4 4 7 5 5 6 6 6 6 14 14 15 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 3 4 5 4 5 5 6 9 10 9 10 10 7 11 12 11 12 12 7 8 8 6 13 13 14 15 16 15 16 16 120.8881 109.753 109.9456 109.7555 109.9478 92.9927 104.6398 105.103 105.1033 114.6646 114.6647 111.4368 103.3698 104.968 104.9676 115.2935 115.2936 111.4383 118.0311 117.5961 124.3728 120.9666 118.0778 120.9555 111.2446 111.1331 111.1328 108.1523 108.1522 106.8506 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 9 9 10 10 1 1 11 11 12 12 4 4 8 8 4 4 4 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 7 8 7 8 7 8 6 13 6 13 6 13 5 13 5 13 14 15 16 14 15 -112.4284 126.4246 8.719 112.4557 -8.6914 -126.397 0.0122 -121.1349 121.1595 112.2596 -8.9469 -126.534 -112.2865 126.507 8.9199 -0.0119 -121.2184 121.1945 -0.0097 179.9886 114.5906 -65.4111 -114.6105 65.3878 0.0093 -179.9888 113.9593 -66.0388 -113.9402 66.0616 0.0002 179.9983 -179.9979 0.0001 180.0001 59.4273 -59.4274 -0.0017 -120.5745 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 0 124.1173 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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 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74091 1.22757 0.97458 1.00714 1.15527 0.40633 1.80022 1.80001 1.80058 0.20843 0.20858 0.20705 0.74858 0.75208 0.75991 0.41520 0.48616 0.15343 1.13252 0.85909 0.95369 1.02511 1.17678 1.24059 0.99708 0.42393 0.47878 0.30907 1.13252 0.85909 0.95368 1.02511 1.17673 1.24060 0.99713 0.42388 0.47880 0.30912 1.17409 0.81404 0.71906 0.78713 0.85537 0.92250 0.98507 0.04261 0.13765 0.30131 1.17410 0.81409 0.72417 0.74290 0.90448 0.87028 0.98647 0.07219 0.08607 0.27863 1.17440 0.81412 0.76044 0.30113 0.89835 0.91157 0.77412 -0.15057 -0.09521 0.18321 1.17434 0.81413 0.74817 0.49276 0.88647 0.94506 0.79782 0.12319 0.13753 0.23358 1.17416 0.81432 0.72666 0.71627 0.87676 0.94173 0.93458 0.13382 0.24682 0.21901 0.50379 0.20343 0.50374 0.20354 0.50429 0.20427 0.50429 0.20425 0.51642 0.21522 0.51228 0.24811 0.51079 0.25427 0.51081 0.25422 5.8100 -1.2874 0.0009 5.9509 -63.0842 -48.1923 -62.8194 4.4430 0.0008 0.0008 -5.0522 9.8397 -4.7875 4.4430 0.0008 0.0008 48.4967 -8.1135 0.0002 5.6994 -8.8749 -0.0059 20.0544 -2.7298 -0.0024 -0.0005 -914.8494 -288.7751 -201.8236 1.3396 0.0164 -7.8942 -0.0015 -0.0007 0.0019 -190.5581 -212.0747 -76.0365 -0.0013 -0.0021 11.4049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,7,5,4,6,2,3,1/E:(6,7)/CRV:2.3,5.3,6.1,7.1/rA:16SO1O1CCC3C3CHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.631275 0.000000 1.631275 2.838008 0.000000 1.958755 2.942374 2.942418 0.000000 1.963311 2.949697 2.949736 2.844797 0.000000 2.757970 3.815451 3.815746 1.508629 2.493398 0.000000 2.733310 3.794744 3.795033 2.463072 1.501135 1.363075 0.000000 4.216534 5.172202 5.172629 2.583769 3.919500 1.512099 2.543956 0.000000 2.485358 3.640725 2.843337 1.102322 3.556656 2.208853 3.203474 2.967521 0.000000 2.485363 2.843323 3.640591 1.102323 3.556875 2.208855 3.203595 2.967356 1.821653 0.000000 2.487415 2.850322 3.645981 3.555673 1.102196 3.232991 2.209540 4.592597 4.411923 4.018606 0.000000 2.487410 3.646115 2.850327 3.555461 1.102197 3.232882 2.209542 4.592533 4.018066 4.411929 1.821460 0.000000 3.793264 4.777185 4.777579 3.480259 2.237402 2.144450 1.096724 2.797848 4.166787 4.166872 2.708795 2.708926 0.000000 4.912773 5.878945 5.879435 3.522659 4.179839 2.170697 2.683102 1.103057 3.955979 3.955867 4.777282 4.777285 2.477924 0.000000 4.620542 5.736568 5.279036 2.874195 4.548808 2.172060 3.270883 1.106685 2.831354 3.354572 5.369261 5.058699 3.568776 1.789445 0.000000 4.620393 5.278392 5.736779 2.874193 4.548774 2.172058 3.270861 1.106686 3.354828 2.831153 5.058769 5.369168 3.568742 1.789444 1.777516 0.000000 3.0797604 1.1645149 1.1001346 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2264 LenP2D= 7968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.57D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -742.637755503954 -742.656149706157 -0.018394202203 -742.982919726129 -0.326770019972 -743.031305178066 -0.048385451937 -743.077024452571 -0.045719274505 -743.077320292291 -0.000295839719 -743.077351339022 -0.000031046731 -743.077362245049 -0.000010906027 -743.077363300032 -0.000001054984 -743.077435919995 -0.000072619963 -743.077436071372 -0.000000151378 -743.077436034305 0.000000037067 -743.077436120531 -0.000000086226 -743.077436122525 -0.000000001994 -743.077436123105 -0.000000000580 -743.077436123130 -0.000000000025 -743.077436123128 0.000000000002 -743.077436123 17 7.421746465682e+02 -2.738033681866e+03 7.595755824659e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15897861. IVT= 52486 IEndB= 52486 NGot= 4160749568 MDV= 4145788553 LenX= 4145788553 LenY= 4145777296 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28582408e+00 -5.06517737e-01 3.35648532e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.096835217 -0.028455455 0.000014780 -0.093535077 0.027777678 -0.166245492 -0.093595437 0.027768864 0.166222293 0.040062718 0.018711459 -0.000073209 0.025136295 -0.044707259 -0.000009482 0.019667173 0.010254865 0.000020453 0.003893071 -0.015966851 -0.000001956 0.002205632 -0.001950153 0.000031908 -0.001624690 0.005030320 0.004279153 -0.001635881 0.004992250 -0.004210765 -0.005786777 -0.003002656 -0.004298676 -0.005782384 -0.003009661 0.004308028 0.004726779 -0.005397873 -0.000002658 0.003046675 -0.004410126 -0.000008552 0.003188774 0.006176625 0.004673296 0.003197913 0.006187973 -0.004699120 0.166245492 0.043372621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.153945068329 -743.153967829452 -0.000022761124 -743.153879351863 0.000088477590 -743.153999723437 -0.000120371575 -743.154003404897 -0.000003681459 -743.154003451797 -0.000000046900 -743.154003465979 -0.000000014182 -743.154003467113 -0.000000001134 -743.154003467260 -0.000000000147 -743.154003467413 -0.000000000153 -743.154003467401 0.000000000012 -743.154003467 11 7.404958905239e+02 -2.673138337068e+03 7.285600333894e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15895548. IVT= 52486 IEndB= 52486 NGot= 4160749568 MDV= 4145788553 LenX= 4145788553 LenY= 4145777296 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= 5460 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 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 -88.281180 -18.755920 -18.755918 -9.958803 -9.958338 -9.957292 -9.941774 -9.923430 -7.873859 -5.893776 -5.891979 -5.890609 -0.959687 -0.868641 -0.800718 -0.716651 -0.688327 -0.632454 -0.571748 -0.518741 -0.460501 -0.449757 -0.423502 -0.420493 -0.408764 -0.390207 -0.387985 -0.371126 -0.361762 -0.357326 -0.249436 -0.240585 -0.232420 -0.228211 -0.227766 -0.074875 -0.053941 -0.040112 -0.018287 0.011003 0.072009 0.079393 0.100811 0.115482 0.121667 0.133573 0.138229 0.159618 0.177963 0.186068 0.194041 0.198928 0.222451 0.257696 0.264834 0.272269 0.303782 0.317886 0.343641 0.353045 0.369348 0.377033 0.420841 0.432611 0.441345 0.485211 0.538445 0.540205 0.582362 0.618965 0.642663 0.676290 0.711129 0.727674 0.762500 0.765050 0.793465 0.850447 0.886775 0.921516 0.935576 0.964466 1.041800 1.052656 1.054127 1.097365 1.120625 1.175262 1.231376 1.262155 1.331514 1.479724 5.075170 5.100506 5.111885 7.308716 22.331277 22.541057 22.578152 22.601539 22.675027 41.412163 41.434695 191.535279 121.098014 29.119539 29.119707 15.954532 15.953952 15.957250 15.955796 15.956319 18.404818 17.467396 17.472303 17.475831 2.586734 2.854411 1.583163 1.518810 1.745842 1.797543 2.163470 1.390021 1.474531 1.119951 1.440569 1.001820 1.738162 1.371609 1.783050 2.104851 1.340226 1.238448 1.188059 2.189897 2.285600 2.330389 2.065331 3.099736 1.418654 2.548433 2.371314 2.572235 1.118334 1.197356 1.157291 1.328070 1.211658 1.141078 0.972295 1.097489 1.484180 1.745570 0.910134 1.137508 1.317193 1.493135 1.773683 1.319869 1.632231 1.920752 2.171281 1.259616 1.675856 1.508590 1.531282 1.852011 2.597166 2.709621 2.679539 3.095450 2.671946 2.430507 2.454788 2.179029 2.636321 2.598730 2.607122 2.737019 2.551907 3.116446 3.123867 3.179632 2.978353 3.210687 2.577148 2.561414 2.673746 2.513854 2.662886 2.734865 2.754855 2.776341 4.945801 4.710320 13.889956 13.887455 13.807751 29.689615 57.408808 57.407174 57.385462 57.396889 57.390931 105.858841 105.856841 495.275449 7.404958905239D+02 PT329.300S Thu Jun 8 23:46:02 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C H H H H H H H H 1.147962 -0.596638 -0.596663 -0.738848 -0.653365 0.428447 -0.353056 -0.784141 0.292782 0.292722 0.291446 0.291459 0.268355 0.239614 0.234947 0.234976 0.00000 -9.95729 -9.94177 -9.92343 -7.87386 -5.89378 -5.89198 -5.89061 -0.95969 -0.86864 -0.80072 -0.71665 -0.68833 -0.63245 -0.57175 -0.51874 -0.46050 -0.44976 -0.42350 -0.42049 -0.40876 -0.39021 -0.38798 -0.37113 -0.36176 -0.35733 -0.24944 -0.24059 -0.23242 -0.22821 -0.22777 -0.07487 -0.05394 -0.04011 -0.01829 0.01100 0.07201 0.07939 0.10081 0.11548 0.12167 0.13357 0.13823 0.15962 0.17796 0.18607 0.19404 0.19893 0.22245 0.25770 0.26483 0.27227 0.30378 0.31789 0.34364 0.35304 0.36935 0.37703 0.42084 0.43261 0.44134 0.48521 0.53845 0.54020 0.58236 0.61897 0.64266 0.67629 0.71113 0.72767 0.76250 0.76505 0.79347 0.85045 0.88678 0.92152 0.93558 0.96447 1.04180 1.05266 1.05413 1.09737 1.12063 1.17526 1.23138 1.26216 1.33151 1.47972 5.07517 5.10051 5.11188 7.30872 22.33128 22.54106 22.57815 22.60154 22.67503 41.41216 41.43470 191.53528 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 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 -88.28118 -18.75592 -18.75592 -9.95880 -9.95834 -9.95729 -9.94177 -9.92343 -7.87386 -5.89378 -5.89198 -5.89061 -0.95969 -0.86864 -0.80072 -0.71665 -0.68833 -0.63245 -0.57175 -0.51874 -0.46050 -0.44976 -0.42350 -0.42049 -0.40876 -0.39021 -0.38798 -0.37113 -0.36176 -0.35733 -0.24944 -0.24059 -0.23242 -0.22821 -0.22777 -0.07487 -0.05394 -0.04011 -0.01829 0.01100 0.07201 0.07939 0.10081 0.11548 0.12167 0.13357 0.13823 0.15962 0.17796 0.18607 0.19404 0.19893 0.22245 0.25770 0.26483 0.27227 0.30378 0.31789 0.34364 0.35304 0.36935 0.37703 0.42084 0.43261 0.44134 0.48521 0.53845 0.54020 0.58236 0.61897 0.64266 0.67629 0.71113 0.72767 0.76250 0.76505 0.79347 0.85045 0.88678 0.92152 0.93558 0.96447 1.04180 1.05266 1.05413 1.09737 1.12063 1.17526 1.23138 1.26216 1.33151 1.47972 5.07517 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74105 1.22736 0.97762 1.00597 1.14400 0.58421 1.79713 1.79800 1.79623 0.20945 0.21004 0.20793 0.69793 0.70341 0.70327 0.45687 0.54788 0.23808 1.13288 0.85893 0.97796 1.02218 1.14965 1.22342 0.88435 0.46288 0.51459 0.33295 1.13288 0.85893 0.97796 1.02217 1.14952 1.22342 0.88448 0.46281 0.51459 0.33303 1.17434 0.81404 0.72133 0.82485 0.77926 0.89538 0.97206 0.06849 0.16169 0.28019 1.17435 0.81408 0.72700 0.78129 0.86705 0.80060 0.97332 0.07766 0.12743 0.25967 1.17446 0.81415 0.76183 0.33015 0.88472 0.90155 0.76791 -0.15611 -0.09467 0.18173 1.17440 0.81417 0.75007 0.49890 0.87898 0.93069 0.79377 0.10793 0.12570 0.24165 1.17420 0.81434 0.72513 0.73124 0.86232 0.93740 0.93010 0.13107 0.24417 0.22411 0.50136 0.21126 0.50136 0.21126 0.50161 0.21190 0.50161 0.21190 0.50966 0.23232 0.50862 0.25314 0.50577 0.25816 0.50577 0.25815 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C H H H H H H H H 0.953586 -0.559786 -0.559791 -0.691624 -0.602457 0.434278 -0.316268 -0.774079 0.287378 0.287374 0.286487 0.286491 0.258020 0.238240 0.236073 0.236079 0.00000 2.56071625e+00 -5.62829990e-01 3.63630823e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5087 -1.4306 0.0009 6.6641 -64.7291 -48.1791 -63.6195 5.0907 0.0001 0.0011 -5.8865 10.6635 -4.7769 5.0907 0.0001 0.0011 68.5005 -10.1049 -0.0005 9.4844 -10.7116 -0.0074 24.4271 -3.4486 -0.0026 0.0004 -1048.9773 -309.8862 -232.1507 15.2381 0.0118 0.5269 -0.0012 -0.0089 0.0024 -213.0476 -243.2717 -84.7163 0.0007 -0.0034 15.3006 0 -743.1540035 5.348E-9 4.948E-4 -4.3764818,7.9280192,-3.5515375,3.7848167,0.0000923,0.0008176 C01 [X(C5H8O2S1)] 2.5607163 -0.56283 0.0003636 @ 0.001826921 -0.000421215 -0.000000049 -0.000507924 0.000153173 -0.001467997 -0.000508288 0.000152840 0.001467976 -0.001120027 0.000075349 -0.000000298 -0.001098003 0.000330936 0.000000445 0.000376556 0.000063977 -0.000000820 0.000495417 -0.000521740 -0.000000025 0.000151272 0.000094778 -0.000000213 0.000032013 -0.000019950 0.000023625 0.000032775 -0.000020352 -0.000022923 0.000080048 0.000041347 -0.000023856 0.000079425 0.000042016 0.000023846 0.000156898 0.000040477 -0.000000270 -0.000007133 -0.000139235 0.000000150 0.000005262 0.000063930 0.000089596 0.000004788 0.000063670 -0.000089186 124.1173 AuxInfo=1/0/N:8,7,5,4,6,2,3,1/E:(6,7)/CRV:2.3,5.3,6.1,7.1/rA:16SO1O1CCC3C3CHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000070941 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.1173 0 1 AuxInfo=1/0/N:8,7,5,4,6,2,3,1/E:(6,7)/CRV:2.3,5.3,6.1,7.1/rA:16SO1O1CCC3C3CHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4929.inp" -scrdir="/scratch/" chk=000070941-Freq.chk nprocshared=8 mem=31GB #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 000070941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 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 (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| 0.001831 0.000495 0.008280 0.002797 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.775742e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.9284236341 104 236 104 35 35 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,7,5,4,6,2,3,1/E:(6,7)/CRV:2.3,5.3,6.1,7.1/rA:16SO1O1CCC3C3CHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.631275 0.000000 1.631275 2.838008 0.000000 1.958755 2.942374 2.942418 0.000000 1.963311 2.949697 2.949736 2.844797 0.000000 2.757970 3.815450 3.815746 1.508629 2.493398 0.000000 2.733309 3.794743 3.795033 2.463073 1.501135 1.363075 0.000000 4.216533 5.172202 5.172629 2.583770 3.919500 1.512099 2.543956 0.000000 2.485357 3.640724 2.843336 1.102322 3.556655 2.208852 3.203474 2.967522 0.000000 2.485363 2.843323 3.640591 1.102323 3.556875 2.208854 3.203595 2.967356 1.821652 0.000000 2.487415 2.850322 3.645982 3.555674 1.102196 3.232991 2.209540 4.592597 4.411923 4.018606 0.000000 2.487410 3.646115 2.850328 3.555462 1.102197 3.232883 2.209542 4.592533 4.018066 4.411929 1.821460 0.000000 3.793263 4.777185 4.777579 3.480260 2.237402 2.144450 1.096724 2.797848 4.166787 4.166872 2.708794 2.708926 0.000000 4.912772 5.878944 5.879435 3.522659 4.179840 2.170697 2.683102 1.103056 3.955979 3.955866 4.777282 4.777285 2.477924 0.000000 4.620542 5.736568 5.279036 2.874196 4.548808 2.172060 3.270883 1.106684 2.831355 3.354572 5.369261 5.058700 3.568777 1.789444 0.000000 4.620392 5.278391 5.736778 2.874192 4.548773 2.172057 3.270861 1.106686 3.354828 2.831152 5.058768 5.369168 3.568742 1.789443 1.777515 0.000000 C5H8O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,7,5,4,6,2,3,1/E:(6,7)/CRV:2.3,5.3,6.1,7.1/rA:16SO1O1CCC3C3CHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s6;s4;s4;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 3.0797603 1.1645150 1.1001347 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= 2346 NPrTT= 11516 LenC2= 2264 LenP2D= 7968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.57D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -742.676360557871 -742.334357355618 0.342003202253 -742.850718695727 -0.516361340109 -742.778701262569 0.072017433158 -743.130160110888 -0.351458848319 -743.152270248960 -0.022110138072 -743.153437645994 -0.001167397034 -743.153804765233 -0.000367119239 -743.153876167253 -0.000071402020 -743.153878555876 -0.000002388622 -743.153883728911 -0.000005173035 -743.154004461046 -0.000120732135 -743.154004536825 -0.000000075779 -743.154004458879 0.000000077947 -743.154004593684 -0.000000134805 -743.154004594536 -0.000000000852 -743.154004594922 -0.000000000386 -743.154004595023 -0.000000000101 -743.154004595032 -0.000000000009 -743.154004595 19 7.404958894081e+02 -2.673138366786e+03 7.285600491490e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15895720. IVT= 52658 IEndB= 52658 NGot= 4160749568 MDV= 4145788381 LenX= 4145788381 LenY= 4145777124 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15887402. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.74D-15 1.96D-09 XBig12= 1.67D+02 8.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.74D-15 1.96D-09 XBig12= 1.83D+02 4.52D+00. 48 vectors produced by pass 2 Test12= 4.74D-15 1.96D-09 XBig12= 5.47D-01 2.50D-01. 48 vectors produced by pass 3 Test12= 4.74D-15 1.96D-09 XBig12= 3.01D-04 5.77D-03. 32 vectors produced by pass 4 Test12= 4.74D-15 1.96D-09 XBig12= 3.70D-08 2.44D-05. 5 vectors produced by pass 5 Test12= 4.74D-15 1.96D-09 XBig12= 3.53D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 4.74D-15 1.96D-09 XBig12= 5.36D-16 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 232 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.759 -2.740 82.514 0.001 0.001 68.128 174.794 -4.516 174.190 0.009 0.001 176.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT227.800S Thu Jun 8 23:46:49 2017 -88.28118 -18.75592 -18.75592 -9.95880 -9.95834 -9.95729 -9.94177 -9.92343 -7.87386 -5.89378 -5.89198 -5.89061 -0.95969 -0.86864 -0.80072 -0.71665 -0.68833 -0.63245 -0.57175 -0.51874 -0.46050 -0.44976 -0.42350 -0.42049 -0.40876 -0.39021 -0.38798 -0.37113 -0.36176 -0.35733 -0.24944 -0.24059 -0.23242 -0.22821 -0.22777 -0.07487 -0.05394 -0.04011 -0.01829 0.01100 0.07201 0.07939 0.10081 0.11548 0.12167 0.13357 0.13823 0.15962 0.17796 0.18607 0.19404 0.19893 0.22245 0.25770 0.26483 0.27227 0.30378 0.31789 0.34364 0.35305 0.36935 0.37703 0.42084 0.43261 0.44134 0.48521 0.53845 0.54020 0.58236 0.61897 0.64266 0.67629 0.71113 0.72767 0.76250 0.76505 0.79347 0.85045 0.88678 0.92152 0.93558 0.96447 1.04180 1.05266 1.05413 1.09737 1.12063 1.17526 1.23138 1.26215 1.33151 1.47972 5.07517 5.10051 5.11189 7.30872 22.33128 22.54106 22.57815 22.60154 22.67503 41.41216 41.43470 191.53528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C H H H H H H H H 0.953588 -0.559786 -0.559791 -0.691633 -0.602448 0.434279 -0.316273 -0.774083 0.287381 0.287377 0.286484 0.286487 0.258022 0.238241 0.236074 0.236079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O C C C C C 0.953588 -0.559786 -0.559791 -0.116874 -0.029476 0.434279 -0.058251 -0.063689 0.00000 2.56268309e+00 5.53797142e-01 -3.62954430e-04 9.57588952e+01 -2.74008844e+00 8.25143255e+01 1.16110883e-03 1.00750865e-03 6.81279998e+01 -32.9025 -16.6640 -10.3514 -0.0035 -0.0031 -0.0029 17.5127 144.5927 185.9519 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 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 -31.8026 144.5881 185.8973 226.8429 231.8476 256.5352 271.2663 351.1976 425.6311 435.7159 505.9012 580.7214 677.3733 757.5901 814.5332 821.9172 861.4532 878.2471 954.8947 966.0157 1026.3488 1057.3176 1092.3922 1118.3922 1138.2465 1200.9933 1219.2901 1327.3382 1398.6260 1412.5929 1419.9487 1457.4395 1468.1951 1672.8106 2975.9951 3033.4302 3034.1650 3053.1968 3093.1089 3117.3784 3118.5103 3133.9816 3.4802 1.2815 2.7538 3.7785 4.8686 2.0328 8.9806 3.4524 2.0081 10.8171 7.1143 5.2829 4.9984 1.1907 17.9832 1.7783 4.0342 1.4659 3.9543 1.5252 1.3144 1.5346 1.2102 1.3312 1.5871 1.5903 1.7191 2.1610 1.2182 1.1140 1.1048 1.0451 1.0654 6.7890 1.0369 1.0552 1.0555 1.0973 1.0992 1.1096 1.1093 1.0928 0.0021 0.0158 0.0561 0.1146 0.1542 0.0788 0.3894 0.2509 0.2143 1.2100 1.0728 1.0497 1.3512 0.4027 7.0297 0.7078 1.7639 0.6662 2.1244 0.8386 0.8158 1.0108 0.8509 0.9810 1.2115 1.3515 1.5058 2.2432 1.4040 1.3097 1.3124 1.3079 1.3531 11.1931 5.4108 5.7207 5.7250 6.0270 6.1960 6.3533 6.3562 6.3240 3.5921 1.5161 0.2351 4.8468 6.7867 1.1132 11.7661 16.6050 8.6410 12.4949 25.4498 3.6776 11.7384 23.0261 91.2442 15.7535 0.4841 0.3817 54.2826 0.0042 30.4095 14.5079 9.3560 2.1414 0.2210 4.5313 3.2487 6.0296 14.3031 11.3067 9.6512 18.0045 18.4717 4.5877 24.9400 6.4824 2.8632 16.2933 18.7271 0.2934 0.1672 6.3988 16 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.19 0.00 0.07 -0.19 0.00 0.07 0.00 0.00 -0.22 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.22 0.00 0.19 -0.36 0.00 -0.19 -0.36 -0.08 0.11 -0.22 0.08 -0.11 -0.22 0.00 0.00 0.25 0.00 0.00 0.36 0.14 0.04 0.22 -0.14 -0.04 0.22 0.00 0.00 -0.01 -0.01 0.08 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.02 -0.01 0.00 -0.02 -0.01 -0.05 0.01 -0.03 0.05 -0.01 -0.03 0.00 0.00 0.12 0.00 0.00 0.46 0.08 0.48 -0.37 -0.08 -0.48 -0.37 0.00 0.00 -0.03 -0.01 0.19 -0.01 0.01 -0.19 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 -0.07 -0.02 0.14 -0.22 0.02 -0.14 -0.22 -0.07 -0.12 0.16 0.07 0.12 0.16 0.00 0.00 0.25 0.00 0.00 -0.51 -0.16 -0.34 0.13 0.16 0.34 0.13 0.00 0.00 0.12 -0.19 0.03 0.03 0.19 -0.03 0.03 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