Gaussian 09 GINC-KIMIK2073 CBGUSER 000077615 EM64L-G09RevD.01 17-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 128.1506 0 1 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13214.inp" -scrdir="/scratch/" chk=000077615.chk nprocshared=4 mem=3GB #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 000077615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 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 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 1 1 2 2 2 3 3 3 4 5 6 6 7 8 8 8 9 9 9 4 19 4 6 8 5 7 9 5 10 7 11 12 13 14 15 16 17 18 1.7884 1.341 1.3949 1.3948 1.4954 1.3949 1.395 1.4913 1.395 1.0881 1.3948 1.0869 1.0868 1.095 1.0948 1.0959 1.0953 1.0946 1.0954 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 4 4 4 6 5 5 7 1 1 2 3 3 4 2 2 7 3 3 6 2 2 2 13 13 14 3 3 3 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 6 8 8 7 9 9 2 5 5 4 10 10 7 11 11 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 96.5528 120.0092 122.0105 117.9803 120.0042 120.0389 119.9568 121.6826 118.3221 119.9953 119.9925 119.4657 120.5417 119.9972 121.086 118.9169 120.0016 120.7066 119.2917 110.8814 110.702 111.7392 109.7186 106.6734 106.9702 111.0399 110.0631 111.2741 108.7695 106.9794 108.6132 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 19 19 6 6 8 8 4 4 8 8 4 4 4 6 6 6 7 7 9 9 5 5 9 9 5 5 5 7 7 7 1 1 2 2 2 2 11 11 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 7 7 7 7 2 5 1 5 1 5 7 11 7 11 13 14 15 13 14 15 4 10 4 10 6 12 6 12 16 17 18 16 17 18 3 10 3 10 3 12 3 12 -52.2972 127.7065 -179.9915 0.0047 0.0083 -179.9955 -0.0095 -179.9937 179.9907 0.0065 -57.7815 64.2384 -176.6444 122.2183 -115.7619 3.3554 0.0 179.8851 180.0 -0.1149 -0.0047 -179.8835 179.9953 0.1165 -33.6244 86.8733 -152.6724 146.3756 -93.1267 27.3276 179.9964 0.1125 0.0 -179.8838 0.0095 179.89 179.9941 -0.1254 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 98 114 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 19 19 19 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= 15096 LenC2= 2962 LenP2D= 10443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.35D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00573 0.00624 0.00880 0.01575 0.01662 0.01994 0.02109 0.02122 0.02157 0.02157 0.02193 0.02313 0.07076 0.07180 0.07210 0.07287 0.15470 0.15739 0.15999 0.16000 0.16000 0.16000 0.16000 0.16019 0.16103 0.17177 0.19828 0.22553 0.23843 0.24877 0.24988 0.25770 0.26453 0.27080 0.32955 0.34065 0.34157 0.34198 0.34243 0.34293 0.34481 0.34697 0.35132 0.35172 0.35405 0.42234 0.43162 0.45578 0.46230 0.47965 0.50670 RFO step: Lambda=-1.95987118D-07. 1 2 3 0.00148611 0.00000244 0.00000000 0.00000236 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 3.49366 2.61876 2.68940 2.67901 2.86419 2.67802 2.67753 2.87080 2.67071 2.07135 2.66793 2.07259 2.07215 2.09065 2.09549 2.08414 2.08691 2.09276 2.08647 1.70213 2.04255 2.13114 2.10949 2.05855 2.10634 2.11827 2.13000 2.03481 2.11700 2.11365 2.08854 2.08090 2.12772 2.06921 2.08622 2.10663 2.08767 2.08888 1.93980 1.95410 1.93710 1.86438 1.89303 1.87210 1.94699 1.93813 1.94492 1.87153 1.88580 1.87303 -0.72256 2.47491 -3.09801 -0.01489 0.04323 3.12635 0.01965 -3.13077 -3.12160 0.01117 -0.93812 1.14533 -3.04644 2.20311 -1.99663 0.09479 0.01890 -3.10787 -3.11430 0.04212 -0.01422 3.12700 3.11891 -0.02305 -0.57687 1.50975 -2.68629 2.57341 -1.62315 0.46399 3.08189 -0.07447 -0.00428 3.12255 -0.00525 3.13671 -3.13793 0.00403 0.00000 -0.00008 -0.00009 0.00009 -0.00002 0.00000 0.00009 -0.00001 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00002 0.00000 0.00001 -0.00006 0.00004 0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00005 0.00005 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00017 -0.00032 -0.00040 0.00007 -0.00017 0.00001 -0.00006 -0.00005 0.00001 -0.00012 -0.00006 -0.00002 -0.00007 -0.00009 -0.00003 -0.00008 -0.00009 -0.00005 -0.00010 0.00017 -0.00018 -0.00007 0.00025 -0.00005 0.00006 0.00000 -0.00005 -0.00021 0.00026 -0.00011 -0.00004 0.00015 0.00008 -0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00004 0.00009 0.00019 0.00007 -0.00024 -0.00018 0.00009 -0.00007 0.00020 -0.00007 -0.00009 -0.00007 0.00063 0.00078 -0.00020 -0.00038 -0.00026 -0.00043 0.00005 0.00029 0.00010 0.00034 0.00108 0.00126 0.00123 0.00103 0.00120 0.00117 0.00013 0.00007 0.00012 0.00005 -0.00046 -0.00015 -0.00045 -0.00014 -0.00010 -0.00018 -0.00019 -0.00012 -0.00019 -0.00020 0.00013 0.00019 0.00030 0.00036 0.00038 0.00007 0.00014 -0.00017 0.00003 -0.00023 -0.00005 0.00020 -0.00006 -0.00002 0.00025 -0.00003 0.00017 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00005 0.00024 0.00010 0.00004 0.00006 -0.00047 0.00021 0.00011 -0.00032 0.00013 -0.00003 -0.00010 0.00007 -0.00008 0.00005 -0.00019 0.00002 0.00018 -0.00027 0.00027 0.00000 0.00007 0.00005 -0.00013 -0.00003 0.00005 0.00012 0.00026 -0.00025 -0.00017 0.00015 0.00000 -0.00004 0.00004 -0.00022 0.00005 -0.00124 -0.00195 -0.00062 0.00012 -0.00045 0.00029 0.00016 -0.00017 0.00000 -0.00033 0.00273 0.00308 0.00299 0.00290 0.00325 0.00316 0.00001 -0.00061 0.00014 -0.00047 0.00027 -0.00017 0.00014 -0.00030 -0.00079 -0.00063 -0.00059 -0.00065 -0.00050 -0.00045 0.00050 0.00111 -0.00021 0.00040 -0.00037 0.00008 -0.00004 0.00041 0.00020 -0.00055 -0.00045 0.00028 -0.00023 -0.00001 0.00020 -0.00008 0.00018 -0.00011 -0.00006 -0.00001 -0.00004 -0.00012 -0.00008 0.00015 0.00002 -0.00001 -0.00004 -0.00030 0.00003 0.00004 -0.00007 0.00008 0.00003 -0.00011 0.00001 -0.00029 0.00031 -0.00031 -0.00002 0.00033 -0.00019 0.00024 -0.00005 0.00008 0.00004 -0.00012 0.00001 0.00014 0.00031 0.00033 -0.00049 -0.00034 0.00024 -0.00007 0.00016 -0.00003 -0.00031 -0.00002 -0.00061 -0.00117 -0.00082 -0.00026 -0.00071 -0.00015 0.00021 0.00012 0.00010 0.00001 0.00381 0.00434 0.00421 0.00393 0.00445 0.00433 0.00014 -0.00054 0.00026 -0.00042 -0.00019 -0.00032 -0.00031 -0.00044 -0.00089 -0.00081 -0.00078 -0.00077 -0.00069 -0.00066 0.00063 0.00130 0.00009 0.00076 0.00001 0.00014 0.00010 0.00023 3.49386 2.61822 2.68894 2.67929 2.86396 2.67802 2.67772 2.87072 2.67089 2.07124 2.66787 2.07258 2.07211 2.09053 2.09542 2.08430 2.08693 2.09275 2.08644 1.70183 2.04258 2.13118 2.10942 2.05863 2.10636 2.11816 2.13001 2.03452 2.11730 2.11334 2.08853 2.08123 2.12753 2.06945 2.08617 2.10672 2.08771 2.08876 1.93981 1.95424 1.93741 1.86471 1.89254 1.87176 1.94723 1.93806 1.94508 1.87150 1.88549 1.87301 -0.72317 2.47374 -3.09883 -0.01515 0.04252 3.12621 0.01986 -3.13065 -3.12150 0.01118 -0.93431 1.14966 -3.04223 2.20704 -1.99217 0.09912 0.01903 -3.10841 -3.11404 0.04170 -0.01441 3.12668 3.11860 -0.02349 -0.57776 1.50894 -2.68707 2.57264 -1.62384 0.46334 3.08252 -0.07316 -0.00419 3.12331 -0.00525 3.13685 -3.13783 0.00426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000029 0.007960 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.166115e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 3 3 4 5 6 6 7 8 8 8 9 9 9 4 19 4 6 8 5 7 9 5 10 7 11 12 13 14 15 16 17 18 1.8488 1.3858 1.4232 1.4177 1.5157 1.4171 1.4169 1.5192 1.4133 1.0961 1.4118 1.0968 1.0965 1.1063 1.1089 1.1029 1.1043 1.1074 1.1041 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 4 4 6 5 5 7 1 1 2 3 3 4 2 2 7 3 3 6 2 2 2 13 13 14 3 3 3 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 6 8 8 7 9 9 2 5 5 4 10 10 7 11 11 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 97.525 117.0295 122.1054 120.8651 117.9463 120.6842 121.3677 122.0398 116.5858 121.295 121.1031 119.6648 119.2267 121.9094 118.5568 119.5318 120.7013 119.6146 119.6842 111.1425 111.9617 110.9874 106.8209 108.4625 107.2636 111.5545 111.0465 111.4357 107.2306 108.0481 107.3167 -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 = -0.0001|-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 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 19 19 6 6 8 8 4 4 8 8 4 4 4 6 6 6 7 7 9 9 5 5 9 9 5 5 5 7 7 7 1 1 2 2 2 2 11 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 7 7 7 2 5 1 5 1 5 7 11 7 11 13 14 15 13 14 15 4 10 4 10 6 12 6 12 16 17 18 16 17 18 3 10 3 10 3 12 3 -41.3995 141.8017 -177.5028 -0.8531 2.4771 179.1269 1.1259 -179.38 -178.8543 0.6398 -53.7501 65.6225 -174.5483 126.2291 -114.3983 5.4309 1.0827 -178.0678 -178.4361 2.4134 -0.815 179.1639 178.7004 -1.3207 -33.0522 86.5025 -153.9129 147.4456 -92.9997 26.5849 176.5792 -4.2666 -0.2452 178.909 -0.3011 179.72 -179.7904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 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9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74099 1.22743 0.97656 1.00891 1.07002 0.88190 1.79747 1.80090 1.80010 0.21094 0.21053 0.21058 0.69142 0.73382 0.72542 0.52382 0.67816 0.68637 1.17434 0.81395 0.75746 0.32774 0.91629 0.91424 0.77906 -0.06056 -0.37545 0.18401 1.17437 0.81402 0.76063 0.33872 0.91357 0.92667 0.76409 -0.14364 -0.24562 0.20581 1.17433 0.81388 0.73625 0.68308 0.89939 0.89471 0.82295 0.09456 0.04025 0.28161 1.17434 0.81395 0.75237 0.52427 0.91459 0.94645 0.77687 0.03970 0.22950 0.22749 1.17436 0.81400 0.75482 0.51669 0.92722 0.93781 0.76666 0.08425 0.19545 0.24904 1.17436 0.81403 0.75291 0.52593 0.93503 0.92933 0.77042 0.16915 0.10421 0.24742 1.17415 0.81427 0.72440 0.70645 0.89188 0.93158 0.92939 0.15934 0.26975 0.23052 1.17415 0.81430 0.72572 0.71501 0.88778 0.93644 0.93170 0.15262 0.24169 0.23287 0.51825 0.22058 0.52108 0.23824 0.52084 0.23950 0.50973 0.23486 0.51385 0.25973 0.51564 0.25346 0.51390 0.26054 0.51205 0.25030 0.51420 0.26196 0.51211 0.38647 -0.4839 1.3530 -0.8001 1.6447 -55.3911 -60.9516 -63.7116 2.8111 -3.1407 1.2938 4.6270 -0.9335 -3.6935 2.8111 -3.1407 1.2938 -45.2398 58.7249 2.5052 -22.7015 16.9898 -8.1726 -11.9612 11.1034 -0.8292 5.4931 -1319.1917 -723.9889 -89.3277 58.6811 -18.1997 93.1289 -1.6991 0.5198 -3.3659 -338.8848 -231.8710 -142.4708 14.3273 -3.6135 23.4114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.869670 0.000000 4.128929 2.884611 0.000000 1.848768 1.423169 2.464732 0.000000 2.784595 2.472309 1.417150 1.413277 0.000000 4.158929 1.417673 2.458330 2.422599 2.802152 0.000000 4.657038 2.473636 1.416886 2.811639 2.428559 1.411807 0.000000 3.222562 1.515665 4.400082 2.572061 3.871140 2.551803 3.859935 0.000000 5.321290 4.403520 1.519162 3.856516 2.552140 3.857528 2.560521 5.918839 0.000000 2.863496 3.456005 2.178843 2.170614 1.096110 3.897942 3.426414 4.741445 2.758097 0.000000 5.034898 2.167769 3.446746 3.417445 3.898894 1.096766 2.173143 2.740435 4.732139 4.994665 0.000000 5.753444 3.458502 2.178412 3.908084 3.426681 2.174598 1.096534 4.725930 2.771052 4.339776 2.495439 0.000000 3.027641 2.175042 4.906232 2.860355 4.203953 3.318121 4.529386 1.106323 6.393351 4.947792 3.568266 5.434845 0.000000 3.243925 2.187235 4.934754 2.950623 4.277823 3.261227 4.501163 1.108888 6.433899 5.040840 3.457348 5.381121 1.778651 0.000000 4.315979 2.170483 4.895594 3.478258 4.641162 2.646726 4.055846 1.102881 6.388004 5.605175 2.372548 4.725093 1.792511 1.780971 0.000000 5.322937 4.921456 2.181776 4.120517 2.730220 4.601478 3.420784 6.416422 1.104345 2.534563 5.547835 3.745471 6.871224 6.792868 7.010895 0.000000 5.698168 4.897845 2.177762 4.333981 3.061006 4.370003 3.115858 6.381436 1.107439 3.161545 5.210056 3.249182 6.711226 7.020873 6.833566 1.780603 0.000000 6.211778 4.924872 2.180116 4.619613 3.433946 4.109894 2.715274 6.414809 1.104115 3.764324 4.807208 2.506698 7.012895 6.915138 6.740900 1.787227 1.781402 0.000000 1.385790 2.934961 4.845242 2.451406 3.647476 4.306015 5.088707 2.759274 6.163726 3.919369 4.991584 6.156087 2.711129 2.339109 3.829170 6.197434 6.690248 6.918125 0.000000 2.1379531 1.0350799 0.7051151 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 15096 LenC2= 2952 LenP2D= 10357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.25D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -708.187726019040 -708.251283424385 -0.063557405345 -708.380729675325 -0.129446250941 -708.378659916288 0.002069759038 -708.385914216126 -0.007254299838 -708.387201845718 -0.001287629592 -708.387207747482 -0.000005901764 -708.387210065876 -0.000002318394 -708.387129459963 0.000080605914 -708.387129576483 -0.000000116520 -708.387129561963 0.000000014520 -708.387129651298 -0.000000089335 -708.387129655423 -0.000000004124 -708.387129655552 -0.000000000130 -708.387129655570 -0.000000000018 -708.387129655570 0.000000000001 -708.387129656 16 7.062709388651e+02 -2.645634701529e+03 7.413121320487e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686755. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90396188e-01 5.32319966e-01 -3.14796912e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005377399 -0.025358130 0.016811103 0.017146767 0.017598048 0.001974339 -0.011997367 -0.001223225 -0.000676297 -0.008576773 -0.001195396 -0.002772757 -0.000604198 -0.007074060 0.002089159 -0.010053086 0.004848767 0.000002429 -0.000962947 0.010344344 0.000168009 0.005526134 0.004014878 0.001526343 -0.007833701 -0.002731855 -0.003417292 0.000051586 -0.005149200 -0.001438491 0.004654837 0.004778954 -0.000021564 -0.006136469 0.002957309 -0.000523905 0.006431001 -0.005799072 0.002160657 0.008198520 -0.003076253 -0.004221227 -0.001544752 0.005016945 -0.000876081 -0.002306079 -0.006231679 -0.000662945 -0.005944532 -0.002275484 0.006001669 -0.004455451 0.004165037 -0.000251130 0.013029110 0.006390071 -0.015872021 0.025358130 0.007434725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.395927553072 -708.395935903925 -0.000008350853 -708.395935400973 0.000000502952 -708.395936094512 -0.000000693540 -708.395936109132 -0.000000014620 -708.395936111112 -0.000000001980 -708.395936111287 -0.000000000175 -708.395936111293 -0.000000000006 -708.395936111290 0.000000000003 -708.395936111 9 7.056136273758e+02 -2.626824143293e+03 7.322795088866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685908. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 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 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 -88.086896 -9.937728 -9.919360 -9.915999 -9.905060 -9.904281 -9.901501 -9.896715 -9.892463 -7.689154 -5.712355 -5.707495 -5.697815 -0.787581 -0.723361 -0.701595 -0.653509 -0.642495 -0.592644 -0.541769 -0.513220 -0.440599 -0.428804 -0.399772 -0.384313 -0.375314 -0.369273 -0.358994 -0.355963 -0.331021 -0.324462 -0.305670 -0.303138 -0.287000 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0.03125 -0.09859 0.04783 0.07645 0.24480 0.12155 -0.03981 0.43954 0.55340 0.37401 -0.77693 -1.20609 0.21814 -0.01163 -0.44320 -0.76482 0.27523 0.86696 -0.10566 0.11495 0.03105 -0.35477 -0.49698 0.16203 -0.21810 0.09121 -0.24434 0.01778 -0.27090 0.07603 0.13947 -0.01629 -0.30958 -0.21937 -0.00307 -0.01545 -0.00272 0.00138 0.00153 -0.00104 -0.00199 -0.00323 -0.04492 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74103 1.22738 0.97722 1.00871 1.07226 0.90115 1.79398 1.79859 1.80392 0.21149 0.21102 0.21046 0.64569 0.70117 0.76651 0.47292 0.66358 0.81714 1.17440 0.81402 0.75530 0.37123 0.90363 0.89760 0.77638 -0.07322 -0.35567 0.19479 1.17443 0.81407 0.75906 0.38048 0.89908 0.91444 0.75635 -0.13897 -0.23137 0.20826 1.17445 0.81391 0.73675 0.70912 0.88024 0.86996 0.80998 0.09188 0.01210 0.27688 1.17437 0.81400 0.75131 0.54202 0.90070 0.93917 0.77797 0.02806 0.21815 0.23890 1.17441 0.81405 0.75420 0.53183 0.91543 0.92884 0.76379 0.07191 0.18600 0.25582 1.17439 0.81408 0.75186 0.54006 0.92370 0.91940 0.76992 0.15845 0.09712 0.25398 1.17419 0.81431 0.72231 0.72415 0.87925 0.92923 0.92225 0.15977 0.28128 0.22718 1.17420 0.81433 0.72375 0.72935 0.87485 0.93044 0.92553 0.15528 0.24481 0.23355 0.51453 0.23430 0.51651 0.25427 0.51608 0.25265 0.50569 0.24094 0.50776 0.26420 0.51173 0.25704 0.50988 0.26372 0.50693 0.25670 0.51029 0.26598 0.49209 0.40102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C C C H H H H H H H H H H -0.024226 0.541548 0.464157 -0.375256 -0.384658 -0.396285 -0.402957 -0.833921 -0.806083 0.251167 0.229222 0.231270 0.253366 0.228041 0.231231 0.226399 0.236369 0.223729 0.106889 0.00000 -1.14620074e-01 5.46705054e-01 -2.32194122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2913 1.3896 -0.5902 1.5376 -53.1641 -61.2324 -65.1098 3.0260 -2.8840 0.9395 6.6713 -1.3970 -5.2744 3.0260 -2.8840 0.9395 -39.0608 60.3927 5.6024 -22.6581 16.0208 -6.4116 -12.7588 12.8299 0.8181 4.4092 -1336.2990 -751.4684 -91.0043 55.4303 -16.0810 97.8995 -2.8312 3.6007 -3.8961 -350.4710 -245.9065 -150.8653 11.9794 -0.3210 26.8969 0 -708.3959361 6.568E-9 5.705E-5 4.9599562,-1.0386007,-3.9213554,2.2497404,-2.144198,0.6984805 C01 [X(C8H10S1)] -0.1146201 0.5467051 -0.2321941 @ 0.000056426 0.000005657 -0.000044625 0.000026360 -0.000226688 0.000014775 0.000006192 -0.000074974 0.000000150 0.000099299 0.000157291 0.000049701 -0.000074683 -0.000092109 -0.000043919 -0.000000058 0.000144196 -0.000052800 0.000005438 0.000054238 0.000015419 -0.000031389 -0.000120340 -0.000036813 0.000040909 0.000028308 0.000028896 -0.000018362 0.000017687 0.000040701 -0.000015853 0.000002764 -0.000000411 0.000013754 0.000012530 -0.000014636 -0.000012948 0.000017005 -0.000009528 -0.000020964 0.000045724 -0.000001657 0.000044186 0.000048599 0.000031693 -0.000032081 0.000003652 -0.000020072 0.000001210 0.000006537 0.000006061 -0.000011674 -0.000001465 -0.000012554 -0.000075762 -0.000028610 0.000049621 128.1506 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000077615 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.1506 0 1 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13602.inp" -scrdir="/scratch/" chk=000077615-Freq.chk nprocshared=4 mem=3GB #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 000077615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000269 0.000077 0.159069 0.039344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053580e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.5350697885 118 268 118 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.869669 0.000000 4.128929 2.884612 0.000000 1.848767 1.423169 2.464733 0.000000 2.784595 2.472309 1.417150 1.413277 0.000000 4.158929 1.417673 2.458331 2.422600 2.802151 0.000000 4.657039 2.473636 1.416887 2.811640 2.428559 1.411807 0.000000 3.222562 1.515665 4.400082 2.572062 3.871140 2.551803 3.859935 0.000000 5.321290 4.403520 1.519161 3.856516 2.552140 3.857527 2.560521 5.918839 0.000000 2.863496 3.456005 2.178842 2.170614 1.096110 3.897941 3.426414 4.741445 2.758097 0.000000 5.034897 2.167770 3.446747 3.417445 3.898894 1.096766 2.173143 2.740435 4.732139 4.994664 0.000000 5.753444 3.458502 2.178412 3.908085 3.426681 2.174598 1.096534 4.725931 2.771051 4.339775 2.495439 0.000000 3.027641 2.175042 4.906232 2.860355 4.203953 3.318121 4.529387 1.106323 6.393351 4.947791 3.568266 5.434846 0.000000 3.243925 2.187234 4.934754 2.950623 4.277823 3.261227 4.501163 1.108888 6.433899 5.040840 3.457347 5.381121 1.778651 0.000000 4.315978 2.170482 4.895594 3.478258 4.641162 2.646726 4.055845 1.102881 6.388003 5.605175 2.372548 4.725093 1.792511 1.780971 0.000000 5.322937 4.921456 2.181776 4.120517 2.730220 4.601478 3.420784 6.416422 1.104346 2.534563 5.547836 3.745471 6.871225 6.792868 7.010895 0.000000 5.698168 4.897845 2.177762 4.333981 3.061006 4.370003 3.115859 6.381436 1.107439 3.161546 5.210056 3.249182 6.711226 7.020874 6.833566 1.780603 0.000000 6.211778 4.924873 2.180116 4.619613 3.433946 4.109894 2.715274 6.414809 1.104115 3.764324 4.807208 2.506698 7.012896 6.915138 6.740900 1.787227 1.781403 0.000000 1.385790 2.934960 4.845242 2.451406 3.647476 4.306015 5.088708 2.759273 6.163726 3.919369 4.991584 6.156087 2.711128 2.339109 3.829170 6.197435 6.690248 6.918126 0.000000 C8H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19SC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;s1s2;s3s4;s2;s3s6;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.1379532 1.0350798 0.7051151 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= 15096 LenC2= 2952 LenP2D= 10357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.25D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -708.210025495529 -708.265681353697 -0.055655858168 -708.388305775044 -0.122624421347 -708.385688481897 0.002617293147 -708.394318387994 -0.008629906097 -708.395882003071 -0.001563615077 -708.395888620604 -0.000006617532 -708.395891946122 -0.000003325518 -708.395919930392 -0.000027984270 -708.395919719997 0.000000210395 -708.395920015320 -0.000000295323 -708.395920065447 -0.000000050126 -708.395920071556 -0.000000006110 -708.395920071665 -0.000000000109 -708.395920071667 -0.000000000002 -708.395920071665 0.000000000002 -708.395920072 16 7.056137639840e+02 -2.626824359229e+03 7.322796053843e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25686104. IVT= 61972 IEndB= 61972 NGot= 402653184 MDV= 377940482 LenX= 377940482 LenY= 377926117 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25680619. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 2.56D+02 9.14D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 5.05D+01 1.30D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 2.28D-01 6.97D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 4.47D-05 7.86D-04. 32 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 7.08D-09 1.01D-05. 4 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 6.21D-13 9.55D-08. 1 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 2.67D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 265 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.277 -2.295 109.875 -3.137 -2.282 52.834 248.209 -11.651 215.170 -7.550 -7.279 83.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT425.500S 2017-06-17T23:49:59.000+02:00 -88.08690 -9.93772 -9.91935 -9.91599 -9.90505 -9.90427 -9.90149 -9.89671 -9.89246 -7.68916 -5.71236 -5.70750 -5.69782 -0.78758 -0.72336 -0.70159 -0.65351 -0.64250 -0.59264 -0.54177 -0.51322 -0.44059 -0.42880 -0.39977 -0.38431 -0.37531 -0.36927 -0.35899 -0.35596 -0.33102 -0.32446 -0.30566 -0.30314 -0.28700 -0.24436 -0.21344 -0.19355 -0.03814 -0.03399 0.00553 0.02253 0.09071 0.09654 0.10584 0.11904 0.13290 0.14726 0.15019 0.16134 0.16894 0.17195 0.17780 0.18787 0.21612 0.24018 0.24576 0.25006 0.25738 0.26665 0.30106 0.30763 0.31432 0.34146 0.35667 0.36932 0.37834 0.38925 0.39385 0.40348 0.40898 0.41494 0.42780 0.43682 0.44776 0.45202 0.47605 0.49881 0.51612 0.57576 0.58639 0.60905 0.62904 0.64966 0.69990 0.72378 0.75789 0.77045 0.80437 0.88919 0.89440 0.95123 0.96236 0.98742 1.00851 1.03181 1.07779 1.08325 1.08922 1.09898 1.12176 1.18555 1.26105 1.29527 1.30599 1.43523 5.11330 5.14748 5.18384 7.40457 22.29836 22.53517 22.57831 22.61587 22.63936 22.67500 22.69331 22.79290 191.64776 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S C C C C C C C C H H H H H H H H H H -0.024203 0.541565 0.464292 -0.375324 -0.384638 -0.396310 -0.403033 -0.833878 -0.806110 0.251161 0.229221 0.231287 0.253336 0.228030 0.231223 0.226403 0.236356 0.223731 0.106893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S C C C C C C C C 0.082690 0.541565 0.464292 -0.375324 -0.133478 -0.167090 -0.171746 -0.121289 -0.119620 0.00000 -2.07899314e-01 5.16695561e-01 -2.36087235e-01 1.38276507e+02 -2.29488941e+00 1.09875074e+02 -3.13701391e+00 -2.28186628e+00 5.28339462e+01 -7.6356 0.0025 0.0026 0.0035 6.4718 11.8003 18.2681 127.2800 161.6251 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 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 16.5807 127.2697 161.6033 172.0346 207.0537 242.7621 282.0107 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3.3836 1.4121 1.4975 1.3410 1.3877 1.3457 1.4028 4.0224 7.8906 10.4987 3.6182 5.3797 5.4175 5.9467 6.0305 6.1683 6.1692 6.2253 6.3157 6.3825 0.5706 3.2268 12.8080 0.7993 6.2836 14.3385 3.3004 0.5917 0.2198 8.2796 1.4572 0.8008 6.2920 4.4344 1.8090 3.0077 40.0019 8.3914 6.6482 2.5632 0.1019 11.7248 2.0786 4.6177 20.4342 12.6552 3.0985 0.8282 5.5113 0.6390 0.9818 6.0399 10.1915 10.6539 9.6150 15.9503 11.6932 30.4378 35.3532 10.1401 16.6205 21.8698 29.5906 35.6560 19.8904 23.0909 18.0351 18.6906 11.9212 12.6766 22.2299 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.14 -0.27 0.48 -0.26 0.53 0.04 0.10 -0.22 -0.51 0.00 0.01 -0.01 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.19 0.01 0.00 -0.26 0.00 0.00 -0.20 0.00 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