Gaussian 09 GINC-KIMIK2072 CBGUSER 000061657 EM64L-G09RevD.01 3-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 120.1286 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3/rA:16SOC3C3C3C3CCHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s3;s1;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26360.inp" -scrdir="/scratch/" chk=000061657.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 000061657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 4 8 3 4 5 7 6 6 9 10 11 12 13 14 15 16 1.7445 1.8232 1.3589 1.3588 1.3755 1.4697 1.3755 1.4153 1.0807 1.0812 1.0943 1.0943 1.0945 1.0932 1.0932 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 2 2 5 1 1 2 3 3 6 4 4 5 3 3 3 11 11 12 1 1 1 14 14 15 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 4 5 7 7 2 6 6 6 9 9 5 10 10 11 12 13 12 13 13 14 15 16 15 16 16 102.8981 106.6201 110.5659 116.2508 133.1833 121.6031 127.8321 110.5648 106.1194 126.4342 127.4463 106.1297 126.786 127.0843 110.5635 110.5575 111.1715 108.3509 108.0461 108.0472 110.1754 110.2352 109.1669 109.523 108.897 108.8123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 4 4 4 3 3 2 2 7 7 2 2 2 5 5 5 1 1 2 2 3 3 9 9 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 4 4 8 8 8 3 3 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 2 6 14 15 16 5 7 1 6 6 9 6 9 11 12 13 11 12 13 5 10 5 10 4 10 4 10 30.0655 -149.9984 57.8114 -63.1792 177.3499 0.0178 -179.9669 179.9332 -0.0129 -0.0157 -179.9975 179.9654 -0.0163 -59.8277 60.1606 -179.8348 120.192 -119.8198 0.1849 -179.9385 0.0518 0.0034 179.9937 0.0074 -179.9829 179.9889 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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= 2249 LenP2D= 7938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.14D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00461 0.01147 0.01771 0.01828 0.02037 0.02184 0.02450 0.05109 0.07399 0.07570 0.09894 0.10213 0.14231 0.15791 0.15913 0.16001 0.16011 0.16036 0.16073 0.16123 0.20466 0.22036 0.24287 0.24803 0.25185 0.28974 0.31066 0.34290 0.34320 0.34371 0.34418 0.34474 0.34701 0.35872 0.36005 0.36434 0.39639 0.43452 0.46320 0.49680 0.53870 RFO step: Lambda=-5.43461117D-07. 1 2 3 0.00177946 0.00000188 0.00000000 0.00000246 0.00000193 0.00000193 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 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 3.38279 3.59297 2.67175 2.69185 2.62232 2.82346 2.61926 2.73667 2.05672 2.05522 2.08961 2.08913 2.08317 2.07852 2.07758 2.08119 1.75386 1.86455 1.90578 2.03287 2.34453 2.06916 2.30746 1.90430 1.87714 2.19535 2.21068 1.87291 2.18828 2.22198 1.94620 1.94440 1.91729 1.87569 1.88838 1.88990 1.91471 1.90874 1.84875 1.93845 1.92849 1.92256 1.26157 -1.96136 1.08272 -1.04730 -3.11882 -0.01282 3.12750 3.08618 0.00832 0.01232 -3.13363 -3.12768 0.00955 -1.05648 1.03914 3.13330 2.08344 -2.10413 -0.00997 -3.06690 0.07982 -0.00090 -3.13737 -0.00703 3.12931 3.13897 -0.00787 0.00024 -0.00004 -0.00008 0.00020 0.00006 0.00004 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00006 0.00007 0.00016 -0.00022 -0.00006 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00003 0.00002 -0.00007 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00004 0.00003 -0.00004 -0.00006 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00006 0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00012 -0.00038 -0.00040 -0.00009 0.00017 0.00009 0.00021 0.00001 0.00003 0.00004 0.00009 0.00008 0.00004 0.00009 0.00005 0.00011 0.00007 0.00012 0.00007 0.00017 -0.00023 0.00026 -0.00013 -0.00005 -0.00008 -0.00002 0.00009 -0.00005 0.00001 0.00006 0.00017 0.00002 -0.00020 -0.00005 0.00004 0.00002 0.00017 0.00039 -0.00027 -0.00019 -0.00012 0.00004 -0.00228 -0.00115 -0.00182 -0.00194 -0.00204 -0.00015 0.00019 0.00045 -0.00042 0.00063 0.00013 0.00020 -0.00030 -0.00034 -0.00027 -0.00036 0.00011 0.00018 0.00009 -0.00027 -0.00134 0.00080 -0.00027 -0.00088 0.00021 -0.00038 0.00072 0.00067 0.00000 -0.00021 0.00054 0.00008 0.00010 -0.00008 0.00009 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00004 0.00001 -0.00019 0.00025 0.00067 -0.00092 -0.00032 0.00033 0.00002 -0.00009 -0.00004 0.00013 0.00004 -0.00027 0.00023 0.00009 0.00012 -0.00036 -0.00004 0.00009 0.00011 0.00006 0.00016 -0.00006 -0.00008 -0.00021 0.00014 0.00239 0.00310 -0.00054 -0.00058 -0.00079 0.00215 0.00127 -0.00143 -0.00200 -0.00150 -0.00172 -0.00040 -0.00062 -0.00036 -0.00027 -0.00029 -0.00153 -0.00143 -0.00146 0.00045 -0.00002 0.00110 0.00062 0.00024 0.00073 0.00047 0.00095 0.00079 -0.00038 -0.00061 0.00044 0.00024 0.00019 0.00012 0.00010 0.00004 0.00003 0.00008 0.00009 0.00006 0.00012 0.00002 0.00015 0.00008 -0.00008 0.00031 0.00084 -0.00115 -0.00006 0.00020 -0.00003 -0.00017 -0.00005 0.00022 -0.00001 -0.00026 0.00029 0.00026 0.00014 -0.00057 -0.00009 0.00012 0.00013 0.00023 0.00055 -0.00033 -0.00028 -0.00034 0.00018 0.00011 0.00195 -0.00236 -0.00252 -0.00283 0.00200 0.00147 -0.00097 -0.00242 -0.00087 -0.00159 -0.00019 -0.00092 -0.00071 -0.00054 -0.00066 -0.00142 -0.00125 -0.00137 0.00019 -0.00135 0.00190 0.00036 -0.00064 0.00094 0.00010 0.00167 3.38358 3.59259 2.67114 2.69230 2.62256 2.82365 2.61938 2.73677 2.05675 2.05525 2.08969 2.08923 2.08323 2.07864 2.07760 2.08133 1.75394 1.86448 1.90610 2.03371 2.34338 2.06909 2.30765 1.90427 1.87697 2.19530 2.21091 1.87289 2.18802 2.22227 1.94646 1.94454 1.91673 1.87560 1.88850 1.89003 1.91494 1.90928 1.84841 1.93817 1.92815 1.92275 1.26168 -1.95941 1.08036 -1.04982 -3.12165 -0.01082 3.12897 3.08521 0.00590 0.01146 -3.13522 -3.12788 0.00863 -1.05719 1.03860 3.13264 2.08203 -2.10538 -0.01133 -3.06671 0.07847 0.00099 -3.13702 -0.00767 3.13025 3.13907 -0.00620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000058 0.006040 0.001779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.615067e-07 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 7 8 8 8 4 8 3 4 5 7 6 6 9 10 11 12 13 14 15 16 1.7901 1.9013 1.4138 1.4245 1.3877 1.4941 1.3861 1.4482 1.0884 1.0876 1.1058 1.1055 1.1024 1.0999 1.0994 1.1013 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 2 2 5 1 1 2 3 3 6 4 4 5 3 3 3 11 11 12 1 1 1 14 14 15 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 4 5 7 7 2 6 6 6 9 9 5 10 10 11 12 13 12 13 13 14 15 16 15 16 16 100.4887 106.8309 109.1934 116.4748 134.3317 118.554 132.2075 109.1081 107.5524 125.7844 126.6627 107.3098 125.3793 127.3101 111.5092 111.4058 109.8528 107.4691 108.1961 108.2834 109.7046 109.3625 105.9253 111.0648 110.4941 110.1547 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 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 8 8 4 4 4 4 4 3 3 2 2 7 7 2 2 2 5 5 5 1 1 2 2 3 3 9 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 4 4 8 8 8 3 3 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 2 6 14 15 16 5 7 1 6 6 9 6 9 11 12 13 11 12 13 5 10 5 10 4 10 4 72.2827 -112.3776 62.035 -60.0059 -178.6953 -0.7347 179.1928 176.8251 0.4768 0.7061 -179.5436 -179.2031 0.5472 -60.5318 59.5382 179.5247 119.3724 -120.5576 -0.5711 -175.7203 4.5733 -0.0518 -179.7582 -0.4025 179.2965 179.85 -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 = 0.0001|-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 0 120.1286 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3/rA:16SOC3C3C3C3CCHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s3;s1;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.715475 0.000000 3.854458 1.358930 0.000000 1.744478 1.358786 2.179284 0.000000 3.943476 2.247658 1.375507 2.230818 0.000000 2.806893 2.247509 2.230683 1.375488 1.415260 0.000000 5.108973 2.402842 1.469748 3.551633 2.611350 3.688860 0.000000 1.823157 3.022785 4.332682 2.790514 4.877227 4.080812 5.235196 0.000000 4.958332 3.287947 2.196696 3.282333 1.080665 2.242906 3.029871 5.939979 0.000000 3.135004 3.289810 3.281457 2.200497 2.239959 1.081226 4.718039 4.645072 2.724295 0.000000 5.332684 2.703318 2.118407 3.926029 3.302107 4.242544 1.094347 5.111181 3.769639 5.280734 0.000000 5.333886 2.705535 2.118307 3.926877 3.300259 4.241601 1.094312 5.413763 3.766517 5.279276 1.774594 0.000000 5.967113 3.331139 2.126032 4.304882 2.806399 4.120092 1.094490 6.237041 2.813027 5.043238 1.771324 1.771309 0.000000 2.427716 3.086931 4.240414 2.965043 4.779768 4.108304 5.076831 1.093204 5.787872 4.694272 4.781038 5.438680 6.027690 0.000000 2.428506 2.811151 4.145134 3.013506 4.946949 4.383019 4.815503 1.093184 6.020583 5.113911 4.679594 4.807826 5.880594 1.785749 0.000000 2.413933 4.097411 5.415678 3.751937 5.903669 4.994764 6.316008 1.093006 6.960727 5.423539 6.167732 6.448972 7.326425 1.778686 1.777729 0.000000 3.7654871 1.1315077 0.8977486 -9.89635 -9.89446 -9.89401 -7.69345 -5.71703 -5.71101 -5.70186 -1.05113 -0.75885 -0.73570 -0.70363 -0.63676 -0.57760 -0.55299 -0.49435 -0.44940 -0.42383 -0.39878 -0.38707 -0.38489 -0.36804 -0.36220 -0.35009 -0.34203 -0.31927 -0.29248 -0.25148 -0.23351 -0.16585 -0.02036 0.02106 0.03935 0.05360 0.09731 0.10514 0.12432 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-0.03015 -0.03885 0.09347 0.02250 -0.17174 0.05414 0.17269 -0.03880 -0.03411 -0.31615 0.10959 0.08501 -0.32121 0.41353 -0.84075 0.50235 -0.73403 -0.25011 0.46440 0.12709 -0.02600 -0.05209 -0.00033 -0.00280 0.00174 0.00677 0.00494 0.00348 0.02416 0.00395 0.00176 0.00033 -0.00260 0.00160 -0.00012 -0.00075 -0.00007 0.00000 0.00344 0.00004 0.00095 0.00003 -0.00157 -0.00013 0.00034 0.00018 0.00979 -0.00803 -0.00946 -0.00013 0.00858 -0.02122 0.00829 -0.00196 -0.01455 -0.01661 -0.05043 0.08743 0.09934 0.00015 0.00386 0.13334 0.03064 -0.01463 -0.05493 0.00915 -0.03251 -0.02460 -0.05895 -0.12211 -0.05545 0.05196 -0.24958 0.80599 -0.73068 0.40598 0.04449 0.16032 -0.35596 1.55558 -0.00559 0.28233 0.94509 0.18942 0.34373 0.17533 -0.00074 0.06678 -0.82478 -0.00816 -0.62944 -0.33570 -0.22584 -0.46707 0.31438 -0.76699 0.16426 0.41891 0.04766 -1.10426 0.47258 0.42249 0.15514 0.20887 0.12547 0.32807 -0.37820 0.15132 -0.60575 -0.22475 0.39209 0.81209 0.59130 0.71614 -0.35237 -0.47119 0.22740 -1.00394 1.77491 -1.02582 1.32677 0.30697 -0.50345 -0.26070 -0.07249 0.40648 -0.01167 -0.02871 -0.00514 0.12451 -0.03641 -0.01249 -0.14732 -0.04467 -0.01552 0.02081 0.04201 0.02553 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 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 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 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 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 0.74101 1.22741 0.97699 1.00813 1.08097 0.81640 1.79099 1.79692 1.80960 0.21179 0.21069 0.20920 0.60967 0.68746 0.84291 0.32756 0.50631 0.87446 1.13227 0.85937 0.95299 0.86484 1.04593 1.19980 1.22810 0.14945 0.31600 0.43886 1.17434 0.81409 0.77224 0.26669 0.74755 0.94427 0.87188 -0.10812 -0.02581 0.20656 1.17427 0.81411 0.76252 0.49419 0.87483 0.81612 0.91074 -0.02551 0.07385 0.25144 1.17429 0.81423 0.74861 0.48624 0.93043 0.90543 0.82695 0.17043 0.08186 0.26965 1.17428 0.81424 0.74833 0.47514 0.88979 0.94439 0.82687 -0.02804 0.17457 0.24256 1.17412 0.81434 0.72562 0.70081 0.91503 0.91260 0.94087 0.19516 0.19416 0.21805 1.17419 0.81439 0.72452 0.81327 0.95081 0.83786 0.94637 0.22378 0.14326 0.23669 0.51523 0.22322 0.51380 0.21987 0.51132 0.25049 0.51127 0.24720 0.51079 0.24953 0.50964 0.22132 0.50933 0.21224 0.50793 0.23440 -0.8848 1.2851 0.8588 1.7810 -48.5483 -51.6368 -57.7137 3.5363 1.5166 -0.0759 4.0846 0.9962 -5.0808 3.5363 1.5166 -0.0759 -50.7779 -5.8681 4.0684 -18.7422 15.3115 6.9624 -17.6254 4.6843 2.4287 2.1694 -1166.8965 -390.9086 -92.7811 66.5437 15.9419 19.7239 -7.9323 16.1060 -2.2741 -270.7538 -239.5078 -85.5527 -2.2080 -0.1307 4.1335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.1286 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3/rA:16SOC3C3C3C3CCHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s3;s1;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.769694 0.000000 3.973167 1.413829 0.000000 1.790094 1.424467 2.279099 0.000000 4.055089 2.283537 1.387671 2.283167 0.000000 2.908497 2.289734 2.288007 1.386052 1.448185 0.000000 5.235244 2.472797 1.494110 3.675079 2.656262 3.772023 0.000000 1.901317 3.401910 4.608422 2.838770 4.878922 3.926780 5.669747 0.000000 5.077434 3.333867 2.208263 3.335601 1.088368 2.272453 3.073816 5.885765 0.000000 3.249343 3.338497 3.341800 2.202164 2.278019 1.087573 4.804534 4.315426 2.757282 0.000000 5.481035 2.789101 2.160237 4.064021 3.358278 4.336577 1.105775 5.543608 3.823132 5.376416 0.000000 5.451888 2.780376 2.158758 4.066717 3.362285 4.344178 1.105521 6.049051 3.828054 5.389052 1.782935 0.000000 6.093767 3.397775 2.136885 4.415129 2.838562 4.189392 1.102368 6.575679 2.843717 5.114045 1.788645 1.789425 0.000000 2.497005 3.741946 4.713782 3.034952 4.765646 3.798165 5.838211 1.099907 5.666712 4.035251 5.684540 6.394835 6.626832 0.000000 2.491940 3.080557 4.303557 3.010906 4.866188 4.202404 5.125940 1.099407 5.892019 4.815096 4.845544 5.461329 6.095216 1.813216 0.000000 2.444791 4.383473 5.652900 3.787457 5.922404 4.886156 6.690364 1.101318 6.933887 5.166150 6.548321 6.989297 7.628551 1.808566 1.804431 0.000000 3.7666638 1.0016332 0.8741422 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= 102 102 102 102 102 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 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= 2241 LenP2D= 7839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.41D-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= 102 102 102 102 102 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -706.001123797080 -706.037287872101 -0.036164075022 -706.163592385847 -0.126304513746 -706.166880544415 -0.003288158568 -706.194891028373 -0.028010483959 -706.195529485259 -0.000638456885 -706.195563706794 -0.000034221536 -706.195577500741 -0.000013793946 -706.195579001372 -0.000001500631 -706.195649239360 -0.000070237988 -706.195649355684 -0.000000116324 -706.195649346453 0.000000009231 -706.195649375513 -0.000000029060 -706.195649376460 -0.000000000947 -706.195649376498 -0.000000000038 -706.195649376504 -0.000000000006 -706.195649376513 -0.000000000009 -706.195649377 17 7.043400685596e+02 -2.523099537395e+03 6.832124593333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15894173. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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. -3.48100998e-01 5.05599755e-01 3.37870629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.026372267 -0.019821598 -0.016381695 0.017900132 0.031176280 -0.007764417 -0.044450636 -0.000977440 0.005216795 0.017544778 -0.024840212 0.007022537 -0.016349416 0.000497551 -0.001119355 0.011579266 -0.017948223 0.001495709 -0.006517087 0.005141711 0.000591375 -0.001779056 0.017621136 0.008058348 -0.004100301 -0.001675677 0.000372028 0.002909281 -0.002989560 0.001601374 -0.000243487 0.007541077 0.004288443 -0.001221485 0.005864698 -0.005923826 -0.003781067 -0.002539654 0.000786991 -0.001212000 0.002207970 0.005482094 -0.001743186 0.004234988 -0.001927669 0.005091996 -0.003493049 -0.001798732 0.044450636 0.012224104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -706.208621046266 -706.208684125504 -0.000063079237 -706.208676386607 0.000007738897 -706.208686170111 -0.000009783504 -706.208739974582 -0.000053804470 -706.208740010844 -0.000000036262 -706.208739986748 0.000000024095 -706.208740096667 -0.000000109919 -706.208740103632 -0.000000006965 -706.208740103693 -0.000000000061 -706.208740103714 -0.000000000021 -706.208740103715 0.000000000000 -706.208740104 12 7.036561576571e+02 -2.499676370097e+03 6.720200933223e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15892622. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.090927 -18.821193 -9.967028 -9.961506 -9.918446 -9.909241 -9.906532 -9.904851 -7.691726 -5.715450 -5.710262 -5.700032 -1.007480 -0.738281 -0.728249 -0.693042 -0.630138 -0.578061 -0.535270 -0.491927 -0.443172 -0.405681 -0.396552 -0.381694 -0.378553 -0.366099 -0.361543 -0.348151 -0.339179 -0.315205 -0.294009 -0.246276 -0.212429 -0.189083 -0.041616 0.011557 0.031134 0.037499 0.083164 0.095310 0.118704 0.134748 0.137992 0.140676 0.144476 0.166336 0.169772 0.172769 0.195619 0.219255 0.237046 0.239883 0.246745 0.258756 0.266695 0.297759 0.319572 0.330945 0.345869 0.365603 0.374162 0.389673 0.398051 0.422340 0.437142 0.458880 0.475708 0.502351 0.537387 0.606496 0.622401 0.644046 0.682339 0.691201 0.744484 0.767847 0.824332 0.851687 0.896646 0.916858 0.951210 0.959354 1.042050 1.054065 1.075660 1.078280 1.082285 1.173452 1.221867 1.253969 1.344846 1.689343 5.134585 5.138888 5.190609 7.435363 22.348678 22.427526 22.537130 22.580240 22.633871 22.722657 41.503126 191.688677 121.096237 29.115923 15.956772 15.957223 15.956886 15.955675 15.956002 15.955408 18.393081 17.452739 17.460960 17.474434 2.475860 1.903200 1.788918 1.618313 1.542998 1.861240 1.751364 1.550227 1.433525 1.248917 1.338708 1.073937 1.063750 1.339247 1.289911 1.349831 1.540423 2.200421 1.889143 1.579772 1.674982 1.582052 1.830611 1.812551 2.414193 1.842565 1.518771 1.321811 1.220509 1.061151 1.892962 1.099100 1.222684 1.040119 1.137366 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0.09124 -0.76146 0.79279 -0.62253 -0.42392 0.04174 2.02880 -1.06772 -0.80958 0.05662 -0.00995 -0.22627 0.07274 0.24322 0.00500 -0.03724 0.01217 0.11540 -0.06373 -0.04112 -0.13939 -0.03935 -0.01066 0.00215 0.02424 0.02429 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 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 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 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 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 1.22734 0.97789 1.00777 1.08358 0.84340 1.79006 1.80470 1.80039 0.21217 0.20986 0.21087 0.59328 0.78117 0.72134 0.33736 0.74553 0.68180 1.13243 0.85923 0.96019 0.89303 1.00973 1.18607 1.21292 0.17176 0.35708 0.43738 1.17449 0.81408 0.77567 0.30921 0.75367 0.91716 0.83522 -0.09736 -0.00983 0.17881 1.17444 0.81413 0.75642 0.54077 0.83438 0.80521 0.88982 -0.00555 0.12034 0.23131 1.17434 0.81425 0.74901 0.49987 0.90900 0.89235 0.83611 0.15391 0.09391 0.26786 1.17438 0.81423 0.75431 0.48806 0.88397 0.92874 0.80836 -0.01827 0.18451 0.21997 1.17416 0.81437 0.72433 0.71766 0.89657 0.90956 0.93884 0.18348 0.19269 0.22520 1.17431 0.81437 0.72476 0.81275 0.92620 0.88627 0.86918 0.22041 0.20888 0.19072 0.51180 0.23272 0.51109 0.22257 0.50579 0.25311 0.50575 0.24901 0.50733 0.25728 0.50716 0.22756 0.50682 0.21804 0.50650 0.24213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O C C C C C C H H H H H H H H 0.230441 -0.219828 0.348874 -0.161261 -0.390618 -0.238258 -0.776861 -0.827839 0.255482 0.266346 0.241097 0.245239 0.235397 0.265277 0.275141 0.251371 0.00000 -4.48748590e-01 2.14128190e-01 7.02818445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1406 0.5443 1.7864 2.1882 -46.7147 -52.3568 -58.1465 1.4736 2.7540 -0.4142 5.6913 0.0492 -5.7405 1.4736 2.7540 -0.4142 -48.4073 -18.6941 29.0657 -19.1928 9.4701 17.6820 -18.3571 -5.1499 14.2065 3.1091 -1250.9478 -336.4475 -164.7485 49.0975 42.9301 10.9000 2.9955 48.4555 8.7330 -277.8505 -262.7167 -88.0383 -5.3063 11.0039 -1.0443 0 -706.2087401 9.867E-9 9.352E-5 4.2313538,0.0365617,-4.2679156,1.0955995,2.0475264,-0.3079672 C01 [X(C6H8O1S1)] -0.4487486 0.2141282 0.7028184 @ 0.000253486 0.000068417 -0.000080201 -0.000129330 0.000187882 0.000104787 0.000253199 0.000102572 -0.000165232 -0.000151548 -0.000278514 0.000029000 -0.000154672 -0.000062801 -0.000040861 0.000032599 0.000025762 0.000113000 -0.000095032 -0.000032079 0.000037952 -0.000078017 -0.000014670 -0.000082465 -0.000006469 0.000016500 0.000042928 0.000030280 0.000006594 -0.000008299 -0.000008663 0.000012338 0.000002963 0.000002408 0.000020909 -0.000009955 0.000008013 -0.000046603 0.000004472 0.000013156 0.000011844 0.000029890 -0.000001593 0.000001988 0.000025040 0.000032182 -0.000020139 -0.000003021 120.1286 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3/rA:16SOC3C3C3C3CCHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s3;s1;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000061657 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.1286 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3/rA:16SOC3C3C3C3CCHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s3;s1;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26829.inp" -scrdir="/scratch/" chk=000061657-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 000061657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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| 0.000280 0.000093 0.012099 0.004159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 417.7913917816 104 236 104 34 34 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 0 120.1286 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3/rA:16SOC3C3C3C3CCHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s3;s1;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.769694 0.000000 3.973166 1.413829 0.000000 1.790094 1.424467 2.279099 0.000000 4.055089 2.283537 1.387671 2.283167 0.000000 2.908496 2.289734 2.288007 1.386052 1.448185 0.000000 5.235243 2.472797 1.494109 3.675079 2.656262 3.772023 0.000000 1.901316 3.401909 4.608422 2.838770 4.878921 3.926779 5.669746 0.000000 5.077433 3.333867 2.208263 3.335601 1.088368 2.272452 3.073816 5.885765 0.000000 3.249343 3.338497 3.341801 2.202164 2.278019 1.087573 4.804534 4.315426 2.757281 0.000000 5.481035 2.789101 2.160237 4.064021 3.358278 4.336577 1.105775 5.543608 3.823133 5.376416 0.000000 5.451887 2.780376 2.158758 4.066716 3.362284 4.344178 1.105521 6.049051 3.828054 5.389051 1.782935 0.000000 6.093766 3.397775 2.136885 4.415129 2.838562 4.189392 1.102368 6.575679 2.843718 5.114045 1.788644 1.789425 0.000000 2.497005 3.741946 4.713782 3.034952 4.765646 3.798165 5.838210 1.099907 5.666711 4.035252 5.684540 6.394835 6.626831 0.000000 2.491940 3.080557 4.303558 3.010907 4.866188 4.202405 5.125939 1.099407 5.892019 4.815097 4.845544 5.461329 6.095216 1.813216 0.000000 2.444791 4.383473 5.652900 3.787458 5.922404 4.886156 6.690364 1.101318 6.933888 5.166151 6.548322 6.989297 7.628551 1.808566 1.804431 0.000000 C6H8OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.1286 AuxInfo=1/0/N:7,8,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3/rA:16SOC3C3C3C3CCHHHHHHHH/rB:;s2;s1s2;s3;s4s5;s3;s1;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 3.7666638 1.0016333 0.8741423 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= 2241 LenP2D= 7839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.41D-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= 102 102 102 102 102 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -706.037840167166 -706.066260389485 -0.028420222320 -706.176218453690 -0.109958064205 -706.171436895424 0.004781558267 -706.206699275733 -0.035262380310 -706.208629971474 -0.001930695741 -706.208679775606 -0.000049804132 -706.208697951669 -0.000018176063 -706.208699959894 -0.000002008225 -706.208743369725 -0.000043409832 -706.208743405568 -0.000000035843 -706.208743421415 -0.000000015846 -706.208743489572 -0.000000068157 -706.208743495647 -0.000000006075 -706.208743495729 -0.000000000082 -706.208743495751 -0.000000000022 -706.208743495753 -0.000000000002 -706.208743496 17 7.036561202774e+02 -2.499676272266e+03 6.720200167109e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15892794. IVT= 52450 IEndB= 52450 NGot= 402653184 MDV= 387692205 LenX= 387692205 LenY= 387680948 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15883920. 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= 4.67D-15 1.96D-09 XBig12= 1.86D+02 9.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.67D-15 1.96D-09 XBig12= 4.38D+01 1.45D+00. 48 vectors produced by pass 2 Test12= 4.67D-15 1.96D-09 XBig12= 2.68D-01 7.44D-02. 48 vectors produced by pass 3 Test12= 4.67D-15 1.96D-09 XBig12= 6.85D-05 1.11D-03. 30 vectors produced by pass 4 Test12= 4.67D-15 1.96D-09 XBig12= 7.38D-09 9.75D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.96D-09 XBig12= 1.04D-12 1.15D-07. 1 vectors produced by pass 6 Test12= 4.67D-15 1.96D-09 XBig12= 1.82D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 226 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.522 4.633 79.104 0.178 0.747 54.216 190.488 11.768 151.476 6.040 6.734 88.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT264.900S Sat Jun 3 08:40:44 2017 -88.09093 -18.82120 -9.96703 -9.96151 -9.91845 -9.90925 -9.90653 -9.90486 -7.69173 -5.71545 -5.71026 -5.70003 -1.00748 -0.73828 -0.72825 -0.69304 -0.63014 -0.57806 -0.53527 -0.49193 -0.44317 -0.40568 -0.39655 -0.38169 -0.37855 -0.36610 -0.36154 -0.34815 -0.33918 -0.31521 -0.29401 -0.24628 -0.21243 -0.18909 -0.04162 0.01156 0.03114 0.03750 0.08316 0.09532 0.11871 0.13475 0.13799 0.14068 0.14447 0.16634 0.16977 0.17278 0.19562 0.21926 0.23704 0.23987 0.24675 0.25876 0.26669 0.29776 0.31956 0.33095 0.34587 0.36560 0.37417 0.38965 0.39805 0.42236 0.43714 0.45888 0.47571 0.50235 0.53739 0.60648 0.62240 0.64404 0.68235 0.69116 0.74447 0.76785 0.82433 0.85169 0.89667 0.91686 0.95121 0.95936 1.04205 1.05407 1.07567 1.07828 1.08228 1.17345 1.22186 1.25396 1.34485 1.68935 5.13458 5.13889 5.19062 7.43537 22.34867 22.42752 22.53713 22.58024 22.63387 22.72265 41.50312 191.68868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O C C C C C C H H H H H H H H 0.230451 -0.219831 0.348883 -0.161235 -0.390663 -0.238262 -0.776855 -0.827836 0.255507 0.266338 0.241096 0.245236 0.235391 0.265280 0.275133 0.251367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O C C C C C C 0.230451 -0.219831 0.348883 -0.161235 -0.135155 0.028077 -0.055132 -0.036056 0.00000 4.88269058e-01 -1.48735900e-01 6.93216381e-01 1.16521525e+02 4.63305503e+00 7.91036331e+01 1.77854060e-01 7.47347159e-01 5.42159137e+01 -9.6339 -4.4731 -3.5730 -0.0025 -0.0017 0.0023 45.3073 101.5582 117.5689 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 45.2982 101.5530 117.5686 120.6595 196.3466 234.1329 311.7906 373.1034 440.8468 610.1544 614.6885 627.9313 654.1474 805.7013 865.1150 885.6287 916.4730 961.2658 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