Gaussian 09 GINC-KIMIK2198 CBGUSER 000012010 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.19299999999993 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20S1S1OOCCCCC3C3HHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s2s4s9;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20371.inp" -scrdir="/scratch/" chk=000012010.chk nprocshared=24 mem=100GB #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 000012010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 0 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 5 9 6 10 7 11 12 8 13 14 15 16 17 18 19 20 10 1.6575 1.6539 1.4375 1.3314 1.4394 1.3453 1.5138 1.0939 1.0951 1.5139 1.0953 1.0953 1.0936 1.095 1.0951 1.0935 1.095 1.095 1.4923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 5 6 3 3 3 7 7 11 4 4 4 8 8 13 5 5 5 15 15 16 6 6 6 18 18 19 1 1 3 2 2 4 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 10 10 4 9 9 120.9819 121.5937 109.0141 109.782 109.5975 108.7706 109.6904 109.9661 109.0141 109.4808 109.573 109.4201 109.3543 109.9805 110.9775 110.5741 110.6069 108.8467 108.8592 106.8619 110.9859 110.5854 110.5789 108.8613 108.8614 106.8532 119.8311 119.3453 120.7941 128.7894 120.5481 110.6625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 10 10 10 6 6 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 5 5 5 9 9 6 6 6 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 7 11 12 1 10 8 13 14 2 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 4 2 4 179.4002 -61.5455 59.3349 -178.0114 0.0 179.3964 -60.938 59.7559 -0.0984 179.9978 179.9004 -59.2054 58.9684 60.2176 -178.8882 -60.7145 -60.0916 60.8026 178.9764 179.9712 -59.1029 59.0496 60.2681 -178.806 -60.6536 -60.2528 60.6731 178.8255 -91.8919 88.021 90.0871 -90.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 18766 LenC2= 3607 LenP2D= 11702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.59D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00583 0.00588 0.00967 0.01168 0.02318 0.02461 0.04847 0.04961 0.05374 0.05506 0.05550 0.05629 0.05674 0.05722 0.05839 0.05853 0.10809 0.11292 0.13445 0.13549 0.15949 0.16000 0.16004 0.16012 0.16078 0.16179 0.20556 0.21945 0.23539 0.24650 0.25035 0.25199 0.25632 0.30006 0.30987 0.32638 0.33247 0.33882 0.34217 0.34228 0.34237 0.34240 0.34245 0.34339 0.34410 0.34472 0.35019 0.39188 0.39954 0.42922 0.46004 0.56182 0.60599 RFO step: Lambda=-4.74902138D-07. 1 2 3 0.00200624 0.00000217 0.00000000 0.00000226 0.00000172 0.00000172 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 A32 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 3.18236 3.20703 2.85153 2.59063 2.83498 2.58891 2.87904 2.08629 2.08996 2.87958 2.08943 2.08845 2.08892 2.08413 2.08414 2.08819 2.08391 2.08470 2.84244 2.11355 2.06906 1.84968 1.87475 1.89778 1.96926 1.96160 1.90678 1.85806 1.88469 1.87456 1.97692 1.97458 1.89022 1.91320 1.93916 1.93205 1.89407 1.89099 1.89327 1.90933 1.93638 1.94059 1.89192 1.89090 1.89351 2.11238 2.07851 2.09133 2.20854 2.12803 1.94572 2.91142 -1.26252 0.79899 -3.12749 0.06188 3.13309 -1.02188 1.01316 0.08038 -3.01629 3.11653 -1.07331 1.03149 1.06961 -3.12023 -1.01544 -1.09597 0.99737 3.10216 -3.13026 -1.04384 1.06514 1.08431 -3.11245 -1.00347 -1.07538 1.01104 3.12002 -1.83847 1.26060 1.25627 -1.92784 -0.00021 0.00001 -0.00011 0.00026 0.00001 0.00032 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00009 -0.00015 0.00009 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00009 -0.00012 0.00005 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00015 -0.00014 0.00005 -0.00010 0.00010 0.00007 0.00008 0.00007 0.00004 0.00006 0.00007 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00025 -0.00013 0.00004 0.00004 0.00003 -0.00002 0.00004 -0.00012 0.00002 0.00005 -0.00001 0.00012 0.00004 -0.00022 -0.00011 0.00002 -0.00001 0.00001 -0.00001 0.00010 -0.00011 -0.00001 0.00003 0.00000 -0.00001 0.00010 0.00027 0.00005 -0.00032 -0.00008 -0.00003 0.00010 -0.00081 -0.00080 -0.00090 0.00051 0.00008 0.00023 0.00041 0.00017 0.00003 -0.00002 -0.00016 -0.00020 -0.00007 -0.00021 -0.00025 -0.00013 -0.00007 -0.00012 0.00001 0.00005 -0.00003 0.00011 -0.00010 -0.00018 -0.00004 0.00007 -0.00001 0.00013 -0.00106 -0.00102 -0.00062 -0.00058 -0.00043 0.00002 -0.00032 0.00041 -0.00004 0.00048 0.00005 -0.00004 -0.00005 -0.00005 -0.00001 0.00001 0.00002 -0.00007 -0.00005 0.00001 -0.00005 -0.00006 -0.00018 -0.00004 0.00046 0.00015 0.00001 0.00026 -0.00024 -0.00006 -0.00009 0.00019 0.00005 0.00014 0.00005 -0.00009 -0.00031 0.00000 -0.00001 -0.00010 0.00002 -0.00002 0.00011 0.00006 -0.00002 0.00005 -0.00008 -0.00009 0.00008 -0.00010 0.00024 -0.00015 0.00017 0.00008 -0.00024 -0.00189 -0.00208 -0.00204 0.00032 0.00048 0.00027 0.00046 0.00020 -0.00025 -0.00045 -0.00053 -0.00051 -0.00044 -0.00051 -0.00049 -0.00042 -0.00016 -0.00014 -0.00007 0.00008 0.00001 0.00013 -0.00013 -0.00021 -0.00008 0.00032 0.00025 0.00037 0.00019 0.00038 0.00002 0.00021 -0.00042 0.00017 -0.00046 0.00045 -0.00014 0.00057 0.00012 0.00004 0.00002 -0.00001 0.00005 0.00008 0.00005 -0.00006 -0.00003 0.00004 -0.00003 -0.00004 -0.00017 -0.00029 0.00033 0.00018 0.00005 0.00029 -0.00026 -0.00002 -0.00020 0.00021 0.00010 0.00013 0.00017 -0.00005 -0.00053 -0.00011 0.00001 -0.00011 0.00003 -0.00003 0.00021 -0.00005 -0.00003 0.00008 -0.00008 -0.00010 0.00018 0.00018 0.00030 -0.00047 0.00009 0.00006 -0.00014 -0.00270 -0.00288 -0.00294 0.00083 0.00056 0.00049 0.00087 0.00037 -0.00023 -0.00047 -0.00069 -0.00071 -0.00051 -0.00072 -0.00075 -0.00055 -0.00024 -0.00026 -0.00006 0.00013 -0.00002 0.00024 -0.00023 -0.00038 -0.00012 0.00039 0.00024 0.00050 -0.00087 -0.00064 -0.00061 -0.00037 3.18194 3.20720 2.85107 2.59109 2.83484 2.58949 2.87916 2.08633 2.08997 2.87957 2.08947 2.08854 2.08898 2.08407 2.08410 2.08823 2.08387 2.08466 2.84227 2.11327 2.06938 1.84987 1.87480 1.89807 1.96901 1.96158 1.90657 1.85827 1.88479 1.87469 1.97708 1.97453 1.88969 1.91310 1.93917 1.93194 1.89411 1.89096 1.89348 1.90928 1.93636 1.94067 1.89183 1.89080 1.89368 2.11256 2.07880 2.09087 2.20863 2.12809 1.94558 2.90871 -1.26539 0.79606 -3.12666 0.06244 3.13359 -1.02101 1.01353 0.08015 -3.01676 3.11585 -1.07402 1.03097 1.06889 -3.12098 -1.01599 -1.09621 0.99711 3.10210 -3.13013 -1.04387 1.06538 1.08408 -3.11284 -1.00360 -1.07499 1.01127 3.12052 -1.83934 1.25996 1.25567 -1.92821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000061 0.007671 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.313105e-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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 5 9 6 10 7 11 12 8 13 14 15 16 17 18 19 20 10 1.684 1.6971 1.509 1.3709 1.5002 1.37 1.5235 1.104 1.106 1.5238 1.1057 1.1052 1.1054 1.1029 1.1029 1.105 1.1028 1.1032 1.5042 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-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 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 A32 5 6 3 3 3 7 7 11 4 4 4 8 8 13 5 5 5 15 15 16 6 6 6 18 18 19 1 1 3 2 2 4 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 10 10 4 9 9 121.0978 118.5483 105.9791 107.4154 108.735 112.8306 112.3913 109.2503 106.4587 107.9848 107.4046 113.269 113.135 108.3014 109.6185 111.1059 110.6982 108.5224 108.3459 108.4764 109.3966 110.9466 111.1874 108.3988 108.3407 108.4899 121.0304 119.0896 119.8244 126.5401 121.9274 111.4816 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 9 9 5 5 10 10 10 6 6 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 5 5 5 9 9 6 6 6 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 7 11 12 1 10 8 13 14 2 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 4 2 166.8118 -72.3368 45.779 -179.1918 3.5454 179.5128 -58.5497 58.0496 4.6055 -172.8207 178.5643 -61.496 59.0998 61.2842 -178.7761 -58.1802 -62.7947 57.145 177.7408 -179.3509 -59.8078 61.0279 62.1264 -178.3305 -57.4948 -61.615 57.9282 178.7638 -105.3368 72.2269 71.9792 -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 0 168.19299999999993 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20S1S1OOCCCCC3C3HHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s2s4s9;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.760969 0.000000 2.591441 3.525501 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0.29040 0.02808 -0.02148 -0.18216 -0.23485 0.11156 -0.01482 -0.02235 0.00567 -0.00339 -0.02323 0.01827 -0.01815 -0.04407 0.00744 -0.03382 -0.08804 -0.03178 0.01696 -0.14026 0.01040 0.00049 -0.00658 -0.00887 0.00148 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|20 H 1S|2S 0.74106 1.22733 0.97783 1.00855 1.07731 0.88980 1.80726 1.79312 1.79570 0.20988 0.21253 0.21233 0.80726 0.62051 0.64956 0.88084 0.39176 0.60224 0.74105 1.22735 0.97754 1.00911 1.07559 0.86704 1.80689 1.79813 1.79132 0.20997 0.21180 0.21292 0.80203 0.68210 0.59694 0.87542 0.70944 0.29242 1.13230 0.85934 0.95287 0.85388 1.17984 1.05470 1.22556 0.30882 0.15776 0.38388 1.13230 0.85937 0.95071 0.85584 1.05367 1.18390 1.21798 0.17275 0.35882 0.34431 1.17433 0.81421 0.75051 0.58715 0.95688 0.73844 0.92790 0.09737 0.03735 0.15238 1.17434 0.81426 0.75170 0.57644 0.74386 0.94656 0.92585 0.04248 0.14674 0.10799 1.17418 0.81433 0.72702 0.67916 0.87970 0.92073 0.93961 0.13648 0.18819 0.22050 1.17418 0.81435 0.72729 0.67441 0.91695 0.92638 0.89698 0.18382 0.20362 0.15602 1.17450 0.81388 0.78389 0.50790 0.82998 0.89091 0.80511 0.17291 0.03469 0.17671 1.17453 0.81387 0.78310 0.51302 0.84511 0.75518 0.92057 0.15519 0.22868 0.08326 0.51717 0.24471 0.51901 0.25468 0.51620 0.25546 0.51497 0.24363 0.51083 0.27355 0.51152 0.25285 0.51114 0.24938 0.51039 0.26861 0.51133 0.24821 0.51241 0.25984 1.7774 5.2550 0.5222 5.5720 -64.8554 -76.7936 -80.0989 -3.0105 -3.3815 -0.1914 9.0606 -2.8776 -6.1829 -3.0105 -3.3815 -0.1914 25.6953 71.2198 -26.9689 0.4435 37.8534 -2.1481 -0.8268 24.3683 -3.9633 2.3750 -1534.3864 -956.0014 -608.3224 -20.8979 -47.4442 -30.4190 -11.5002 -39.2200 -7.5908 -419.8882 -382.3479 -260.9441 -6.6546 -14.8335 -11.7840 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.19299999999993 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20S1S1OOCCCCC3C3HHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s2s4s9;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.966405 0.000000 2.663742 3.454986 0.000000 3.259415 2.743269 3.364975 0.000000 4.073247 3.447221 1.508967 3.713056 0.000000 4.591301 3.099570 4.746437 1.500205 4.836347 0.000000 5.051098 4.941332 2.421538 5.075574 1.523524 6.236064 0.000000 5.354085 4.603079 5.701551 2.422392 5.839000 1.523808 7.091554 0.000000 1.684032 2.800450 1.370905 2.376682 2.508640 3.783323 3.717806 4.771178 0.000000 2.749810 1.697086 2.488565 1.369994 2.899509 2.468183 4.373106 3.713728 1.504154 0.000000 4.436196 2.938397 2.119681 4.026853 1.104018 4.966310 2.201190 6.168291 2.868251 2.976162 0.000000 4.340874 3.390928 2.138263 3.135508 1.105957 4.115797 2.197263 4.994724 2.715983 2.678650 1.801974 0.000000 5.252749 2.934594 4.882483 2.120723 4.633731 1.105678 6.014171 2.208099 4.148564 2.732243 4.636920 3.836956 0.000000 4.632833 2.986734 5.180328 2.112783 5.415684 1.105162 6.889016 2.206061 4.060129 2.719350 5.389639 4.854099 1.792019 0.000000 6.053558 5.367867 3.397804 5.663274 2.161937 6.651178 1.105411 7.501419 4.608655 5.012759 2.549110 2.553424 6.257024 7.353475 0.000000 5.076004 5.577732 2.682470 5.171550 2.178887 6.402982 1.102872 7.049616 3.916326 4.702088 3.115327 2.539180 6.292199 7.145205 1.792438 0.000000 5.145169 5.315292 2.656053 5.748313 2.173758 6.975216 1.102877 7.917446 4.013440 4.872127 2.544860 3.109474 6.807334 7.515061 1.790453 1.789863 0.000000 6.354135 5.198778 6.701656 3.393885 6.737793 2.159049 8.012266 1.105023 5.765783 4.585121 6.972582 5.860511 2.558486 2.552989 8.338427 8.019707 8.859219 0.000000 5.039705 5.052213 5.861830 2.670269 6.260263 2.177047 7.489092 1.102755 4.808978 3.974278 6.660201 5.518780 3.119124 2.552470 8.027514 7.363007 8.244143 1.790636 0.000000 5.622976 5.028126 5.610367 2.684282 5.607498 2.180392 6.703293 1.103178 4.893077 3.991221 6.076541 4.659130 2.556019 3.120145 7.046591 6.548687 7.614836 1.790323 1.790164 0.000000 1.0303434 0.5962893 0.5201846 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 18766 LenC2= 3585 LenP2D= 11553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.54D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1180.36438404355 -1180.41893125285 -0.054547209293 -1180.47825517542 -0.059323922577 -1180.48314792607 -0.004892750644 -1180.51415124630 -0.031003320232 -1180.52083700135 -0.006685755046 -1180.52110354114 -0.000266539789 -1180.52125475250 -0.000151211366 -1180.52126387328 -0.000009120780 -1180.52130078682 -0.000036913543 -1180.52130051016 0.000000276665 -1180.52130088411 -0.000000373947 -1180.52130098287 -0.000000098764 -1180.52130107064 -0.000000087775 -1180.52130107143 -0.000000000781 -1180.52130107161 -0.000000000183 -1180.52130107165 -0.000000000044 -1180.52130107167 -0.000000000015 -1180.52130107 18 1.177285746010e+03 -4.208811608200e+03 1.141831714792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44762352. IVT= 78158 IEndB= 78158 NGot= 13421772800 MDV= 13378296057 LenX= 13378296057 LenY= 13378277120 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.99301544e-01 2.06746602e+00 2.05433432e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002756707 -0.019700389 -0.008214047 0.005616535 -0.003297634 0.026648905 -0.026436447 0.000375587 -0.009637466 -0.005716907 0.005640994 -0.023698224 -0.003141242 0.027188939 0.013588623 0.023629180 0.007346784 0.008394063 -0.005643172 -0.005741604 -0.007505015 -0.006505118 -0.000628304 -0.010386363 0.017582564 -0.012383649 -0.004464102 -0.014374378 -0.003449060 -0.007017552 0.004971234 -0.002445765 0.007737416 0.007956848 0.002767890 -0.000738165 -0.002848484 0.000388503 0.009214472 -0.000018440 -0.005630081 0.007126541 0.000987622 0.005414573 0.003361076 -0.000480243 0.002587636 -0.005764157 -0.004454605 -0.002250710 0.003465255 0.005016500 0.001590331 0.003495987 0.002888739 -0.003915624 -0.003860298 -0.001786892 0.006141584 -0.001746949 0.027188939 0.009875121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.53192726839 -1180.53202673335 -0.000099464962 -1180.53200953665 0.000017196695 -1180.53202967221 -0.000020135561 -1180.53201681643 0.000012855781 -1180.53201400108 0.000002815357 -1180.53201717581 -0.000003174737 -1180.53201711584 0.000000059970 -1180.53201721420 -0.000000098355 -1180.53201721455 -0.000000000351 -1180.53201721544 -0.000000000893 -1180.53201721545 -0.000000000006 -1180.53201721545 0.000000000002 -1180.53201722 13 1.176621123395e+03 -4.184873231285e+03 1.130423415557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44762352. IVT= 78158 IEndB= 78158 NGot= 13421772800 MDV= 13378296057 LenX= 13378296057 LenY= 13378277120 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.074690 -88.064945 -18.837838 -18.828380 -10.030224 -10.023910 -9.975078 -9.973397 -9.908253 -9.905415 -7.676501 -7.666625 -5.699312 -5.694096 -5.689373 -5.687004 -5.684535 -5.676896 -1.015886 -0.999044 -0.765544 -0.728569 -0.703168 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22.602963 22.611239 41.471411 41.482195 191.552942 191.696331 121.096080 121.096017 29.115618 29.115642 15.957296 15.957181 15.959530 15.959375 15.956445 15.956380 18.391396 18.391618 17.451022 17.461957 17.451053 17.470135 17.461874 17.470966 2.527256 2.610782 1.858874 1.680043 1.840812 2.023736 1.770954 1.698087 1.827376 1.737970 1.613535 1.164115 1.119047 2.036908 1.687804 1.589713 1.334288 1.210325 1.249066 1.415019 1.710223 1.423944 1.733414 1.606296 2.265766 1.984098 2.014631 1.909270 1.947625 2.090510 2.130854 2.433076 2.348815 2.231466 1.263809 1.199221 1.365588 1.555478 1.478715 1.163612 0.980062 1.120721 1.075910 1.149648 1.280155 1.196228 1.169871 2.103957 2.057991 1.825308 1.462045 1.196244 1.381438 1.450125 1.480093 1.497900 1.471462 1.600208 1.802255 2.084638 2.481861 1.958122 1.930685 1.817668 2.168947 2.478821 2.075698 2.206878 2.872139 2.881070 2.691587 2.732515 2.682612 2.698570 2.401621 2.528800 2.624809 2.646713 2.642479 2.787413 2.868158 3.020768 3.043260 3.014631 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124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|20 H 1S|2S 0.74107 1.22731 0.97817 1.00834 1.08132 0.89053 1.80872 1.79202 1.79435 0.20955 0.21276 0.21263 0.82747 0.60516 0.63023 0.90421 0.41039 0.57854 0.74106 1.22733 0.97788 1.00888 1.07598 0.87862 1.80761 1.79788 1.78981 0.20991 0.21204 0.21310 0.81020 0.67516 0.57829 0.90170 0.73954 0.28957 1.13244 0.85923 0.95806 0.88544 1.13250 1.07148 1.20020 0.28984 0.23795 0.38536 1.13243 0.85924 0.95891 0.87970 1.01505 1.19666 1.19449 0.17523 0.39694 0.33924 1.17447 0.81416 0.75360 0.61567 0.94282 0.72960 0.89539 0.09695 0.06525 0.15118 1.17446 0.81420 0.75378 0.60614 0.70521 0.95663 0.90781 0.03662 0.16596 0.10719 1.17421 0.81436 0.72652 0.68746 0.87430 0.91912 0.93013 0.13545 0.19607 0.21039 1.17421 0.81437 0.72632 0.68576 0.90403 0.93072 0.88986 0.17429 0.21515 0.15290 1.17461 0.81392 0.78332 0.53376 0.80916 0.87189 0.79883 0.15286 0.05693 0.16402 1.17464 0.81390 0.78252 0.52879 0.82905 0.73365 0.91136 0.13777 0.24016 0.07213 0.51084 0.23924 0.51414 0.25988 0.51073 0.25439 0.51034 0.24394 0.50613 0.28117 0.50792 0.25707 0.50740 0.25147 0.50617 0.27773 0.50754 0.25085 0.50836 0.26096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O C C C C C C H H H H H H H H H H 0.087221 0.065446 -0.152499 -0.147899 -0.239085 -0.228004 -0.668001 -0.667612 -0.159308 -0.223968 0.249918 0.225983 0.234875 0.245724 0.212697 0.235003 0.241125 0.216097 0.241606 0.230678 0.00000 6.44415028e-01 1.83263262e+00 2.92276440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6379 4.6581 0.7429 4.9932 -62.4135 -75.2864 -80.3868 -3.4546 -3.4170 -0.8681 10.2821 -2.5908 -7.6912 -3.4546 -3.4170 -0.8681 20.7431 37.8797 -16.4479 -2.6501 30.6058 2.1060 -2.8197 13.5985 0.0625 0.7896 -1707.4294 -788.2126 -650.5651 -3.1004 -19.2475 -7.7577 -69.2547 -5.7770 -66.3878 -426.5509 -422.9893 -239.3221 -25.1874 -5.3285 -5.2291 0 -1180.5320172 6.15E-9 1.084E-4 7.6444593,-1.9262224,-5.7182369,-2.5683983,-2.5404214,-0.6454433 C01 [X(C6H10O2S2)] 0.644415 1.8326326 0.2922764 @ -0.000026812 0.000188697 0.000096049 -0.000023885 0.000015399 0.000008926 -0.000283323 0.000214499 0.000080792 0.000205545 0.000096924 -0.000163944 0.000095253 -0.000128244 -0.000088885 0.000006177 0.000051672 -0.000113910 -0.000046025 0.000007061 -0.000042548 -0.000038100 -0.000012594 -0.000011050 0.000361471 -0.000327571 -0.000093005 -0.000307549 -0.000117464 0.000173704 -0.000023054 0.000015335 -0.000003558 -0.000006928 -0.000001475 0.000015512 0.000004617 -0.000027434 0.000025759 0.000008975 0.000009640 0.000034836 -0.000006177 0.000004296 0.000002747 0.000014918 0.000000875 0.000028739 0.000025878 0.000008664 0.000008845 0.000006913 0.000004293 -0.000006285 0.000009398 0.000006324 0.000027388 0.000022708 -0.000008895 0.000019886 168.19299999999993 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20S1S1OOCCCCC3C3HHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s2s4s9;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000012010 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.19299999999993 0 1 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20S1S1OOCCCCC3C3HHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s2s4s9;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8254.inp" -scrdir="/scratch/" chk=000012010-Freq.chk nprocshared=8 mem=21GB #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 000012010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 0 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 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| 0.000386 0.000116 0.073704 0.020556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.037043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.2966803395 136 304 136 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.19299999999993 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20S1S1OOCCCCC3C3HHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s2s4s9;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.966405 0.000000 2.663743 3.454986 0.000000 3.259415 2.743268 3.364976 0.000000 4.073247 3.447220 1.508966 3.713055 0.000000 4.591300 3.099570 4.746437 1.500205 4.836347 0.000000 5.051098 4.941332 2.421538 5.075574 1.523525 6.236064 0.000000 5.354085 4.603079 5.701551 2.422392 5.839000 1.523808 7.091554 0.000000 1.684032 2.800449 1.370905 2.376682 2.508639 3.783323 3.717806 4.771178 0.000000 2.749810 1.697086 2.488566 1.369993 2.899509 2.468182 4.373107 3.713728 1.504154 0.000000 4.436196 2.938397 2.119681 4.026852 1.104017 4.966310 2.201190 6.168290 2.868251 2.976162 0.000000 4.340875 3.390928 2.138263 3.135508 1.105958 4.115797 2.197264 4.994724 2.715983 2.678650 1.801974 0.000000 5.252748 2.934595 4.882483 2.120722 4.633731 1.105678 6.014172 2.208099 4.148564 2.732243 4.636920 3.836956 0.000000 4.632832 2.986734 5.180328 2.112782 5.415683 1.105162 6.889016 2.206061 4.060129 2.719349 5.389638 4.854098 1.792018 0.000000 6.053558 5.367866 3.397804 5.663274 2.161937 6.651178 1.105412 7.501419 4.608655 5.012760 2.549110 2.553424 6.257025 7.353475 0.000000 5.076004 5.577731 2.682469 5.171551 2.178888 6.402982 1.102872 7.049616 3.916326 4.702088 3.115327 2.539180 6.292200 7.145204 1.792439 0.000000 5.145169 5.315291 2.656052 5.748313 2.173758 6.975215 1.102877 7.917446 4.013439 4.872127 2.544860 3.109474 6.807334 7.515060 1.790453 1.789863 0.000000 6.354134 5.198778 6.701656 3.393885 6.737792 2.159049 8.012266 1.105023 5.765783 4.585121 6.972582 5.860510 2.558486 2.552989 8.338427 8.019707 8.859219 0.000000 5.039705 5.052214 5.861831 2.670269 6.260263 2.177047 7.489092 1.102755 4.808978 3.974278 6.660201 5.518780 3.119124 2.552470 8.027515 7.363007 8.244143 1.790636 0.000000 5.622976 5.028126 5.610367 2.684282 5.607498 2.180392 6.703294 1.103177 4.893077 3.991221 6.076541 4.659130 2.556018 3.120145 7.046592 6.548687 7.614836 1.790322 1.790164 0.000000 C6H10O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.19299999999993 AuxInfo=1/0/N:7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20S1S1OOCCCCC3C3HHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s2s4s9;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.0303434 0.5962893 0.5201846 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= 3916 NPrTT= 18766 LenC2= 3585 LenP2D= 11553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.54D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1180.37977978255 -1180.43010537013 -0.050325587574 -1180.47234865203 -0.042243281899 -1180.03088078391 0.441467868121 -1180.48802612438 -0.457145340473 -1180.52900631170 -0.040980187320 -1180.53169994065 -0.002693628952 -1180.53205023696 -0.000350296305 -1180.53207650949 -0.000026272534 -1180.53200015973 0.000076349766 -1180.53200011751 0.000000042218 -1180.53200012712 -0.000000009610 -1180.53200031400 -0.000000186884 -1180.53200037777 -0.000000063773 -1180.53200038026 -0.000000002488 -1180.53200038034 -0.000000000074 -1180.53200038041 -0.000000000071 -1180.53200038041 -0.000000000006 -1180.53200038 18 1.176621288121e+03 -4.184873661053e+03 1.130423692212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760400. IVT= 76206 IEndB= 76206 NGot= 2818572288 MDV= 2775097497 LenX= 2775097497 LenY= 2775078560 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.64D-15 1.59D-09 XBig12= 5.06D+02 1.17D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.64D-15 1.59D-09 XBig12= 1.80D+02 4.42D+00. 60 vectors produced by pass 2 Test12= 6.64D-15 1.59D-09 XBig12= 1.59D+00 1.25D-01. 60 vectors produced by pass 3 Test12= 6.64D-15 1.59D-09 XBig12= 2.05D-03 7.82D-03. 41 vectors produced by pass 4 Test12= 6.64D-15 1.59D-09 XBig12= 2.72D-07 5.41D-05. 5 vectors produced by pass 5 Test12= 6.64D-15 1.59D-09 XBig12= 4.05D-11 7.23D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.59D-09 XBig12= 3.48D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 288 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.249 1.251 126.776 -1.160 -11.814 95.084 166.970 -2.533 322.006 -1.893 -69.285 216.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT400.600S 2017-04-17T02:07:15.000+02:00 -88.07469 -88.06493 -18.83783 -18.82838 -10.03023 -10.02390 -9.97507 -9.97340 -9.90825 -9.90541 -7.67650 -7.66661 -5.69931 -5.69409 -5.68936 -5.68700 -5.68452 -5.67688 -1.01588 -0.99904 -0.76554 -0.72857 -0.70316 -0.68661 -0.61388 -0.58773 -0.55908 -0.51991 -0.49315 -0.45174 -0.44581 -0.41477 -0.40043 -0.37453 -0.37207 -0.36608 -0.35830 -0.35527 -0.34524 -0.32167 -0.32019 -0.31530 -0.29480 -0.24853 -0.23286 -0.21333 -0.19469 -0.11706 -0.08417 0.02565 0.03635 0.04637 0.07719 0.08630 0.09264 0.10268 0.10822 0.14513 0.14714 0.15174 0.15499 0.17037 0.17399 0.17637 0.17731 0.19225 0.20901 0.23533 0.24772 0.24934 0.25588 0.25924 0.26772 0.27576 0.28078 0.28485 0.29885 0.32460 0.34735 0.36229 0.38005 0.39131 0.42191 0.42339 0.44468 0.46372 0.52365 0.54721 0.56151 0.56980 0.59268 0.61774 0.64022 0.67188 0.76154 0.77657 0.79246 0.80401 0.82988 0.85438 0.86824 0.92414 0.94526 0.95898 0.99186 1.03826 1.05473 1.06377 1.07020 1.07284 1.07995 1.11261 1.17258 1.21135 1.23679 1.24726 1.66480 1.68131 5.10524 5.11841 5.13366 5.16177 5.16438 5.18632 7.32862 7.45055 22.35023 22.46584 22.48409 22.52368 22.60297 22.61124 41.47141 41.48219 191.55295 191.69634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O C C C C C C H H H H H H H H H H 0.087129 0.065488 -0.152535 -0.147915 -0.239157 -0.227923 -0.667954 -0.667589 -0.159074 -0.224088 0.249918 0.225999 0.234855 0.245708 0.212686 0.234996 0.241112 0.216081 0.241596 0.230667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S O O C C C C C C 0.087129 0.065488 -0.152535 -0.147915 0.236760 0.252640 0.020840 0.020755 -0.159074 -0.224088 0.00000 -6.23158297e-01 -1.72827655e+00 -6.95337344e-01 1.16248900e+02 1.25139803e+00 1.26775937e+02 -1.16015974e+00 -1.18142706e+01 9.50840153e+01 -12.0890 -11.1915 0.0012 0.0020 0.0022 5.7688 25.4944 57.6895 72.2753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2277 57.6712 72.2580 97.9090 109.6594 127.1764 148.5190 205.2234 210.5348 243.9457 257.4478 308.8546 338.5825 395.9584 500.0865 562.2955 616.8352 657.6926 789.5540 798.9672 808.6309 835.5371 969.5762 1003.4910 1011.6876 1104.2549 1114.1521 1123.3288 1129.1597 1171.0394 1177.1449 1243.1972 1247.1553 1251.4328 1349.4596 1353.0538 1401.3974 1401.8190 1460.4381 1462.8642 1466.2799 1466.8228 1483.3712 1483.5912 2999.0273 2999.9169 3004.5658 3007.0816 3068.8650 3074.9602 3096.0545 3097.1605 3112.3746 3114.7876 4.3895 2.3270 3.0196 2.8599 2.7577 5.0852 3.3205 2.5535 5.4935 1.2214 1.9211 3.7854 3.4902 6.7576 5.7554 11.1367 11.5535 7.0739 3.4857 1.0987 1.1566 5.0594 6.1039 2.1039 2.4195 2.3327 2.0104 1.5801 1.4652 7.1892 7.2457 1.2092 2.3127 1.6924 1.3842 1.3826 1.2466 1.2520 1.0392 1.0397 1.0726 1.0776 1.0577 1.0573 1.0372 1.0362 1.0568 1.0576 1.1069 1.1068 1.0982 1.0987 1.1022 1.1027 0.0016 0.0046 0.0093 0.0162 0.0195 0.0485 0.0432 0.0634 0.1435 0.0428 0.0750 0.2127 0.2357 0.6242 0.8480 2.0746 2.5900 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