Gaussian 09 GINC-KIMIK2024 CBGUSER 000156360 EM64L-G09RevD.01 31-Aug-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 144.2378 0 1 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1;s2s4;s3s4;s1;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14021.inp" -scrdir="/scratch/" chk=000156360.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 32 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 4 7 3 5 6 5 6 8 9 10 11 12 13 14 15 1.8228 1.8046 2.0506 1.8135 1.8135 1.5274 1.5276 1.0984 1.0931 1.0956 1.0959 1.0947 1.0939 1.0931 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 2 1 1 1 5 5 6 2 2 2 4 4 9 3 3 3 4 4 11 1 1 1 13 13 14 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 5 6 5 6 8 6 8 8 4 9 10 9 10 10 4 11 12 11 12 12 13 14 15 14 15 15 97.734 97.0802 97.0832 109.8827 110.0801 107.2651 109.6908 110.5104 109.3794 106.4489 107.7745 108.3094 112.9233 112.4632 108.7043 106.4599 108.1608 109.5471 112.248 111.9197 108.4099 108.6428 111.2718 111.063 107.9886 107.5512 110.1868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 5 3 3 3 2 2 2 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 3 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 6 8 13 14 15 6 4 9 10 4 11 12 2 9 10 2 9 10 2 9 10 3 11 12 3 11 12 3 11 12 60.002 -179.0876 -60.168 166.0277 47.2703 -75.8748 0.0447 -26.4357 -147.8435 94.718 26.3515 -94.4729 147.5473 171.1729 -70.7636 52.7145 50.0285 168.092 -68.4299 -70.646 47.4174 170.8956 -171.0179 -52.8533 69.3154 -49.9925 68.1721 -169.6592 71.3646 -170.4708 -48.3021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 11194 LenC2= 2326 LenP2D= 7567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.02D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00222 0.00480 0.00728 0.03655 0.04027 0.05007 0.05028 0.05681 0.05962 0.06869 0.09519 0.09815 0.10242 0.10474 0.11137 0.11341 0.12478 0.13993 0.15892 0.16104 0.16522 0.18859 0.20299 0.22699 0.24540 0.25328 0.25993 0.27103 0.29398 0.33609 0.34041 0.34156 0.34238 0.34374 0.34433 0.34465 0.34751 0.35321 RFO step: Lambda=-2.05016360D-08. 1 2 0.00069523 0.00000039 0.00000074 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.60572 3.56195 4.42853 3.58279 3.59109 2.90463 2.90614 2.08764 2.08398 2.08156 2.08333 2.08180 2.08089 2.08158 2.08081 1.72939 1.60021 1.62799 1.94066 1.88438 1.87754 1.91472 1.92583 1.91998 1.88730 1.84611 1.91063 1.95503 1.93804 1.92375 1.90322 1.89434 1.85687 1.94006 1.94034 1.92642 1.85145 1.92381 1.93701 1.91114 1.90847 1.93021 1.38537 -2.79659 -0.72514 3.08325 1.01584 -1.12869 0.09470 -0.58464 -2.68181 1.52894 0.40647 -1.70942 2.50069 3.10332 -1.15237 1.00684 1.02011 3.04761 -1.07637 -1.09797 0.92953 3.08873 -3.04085 -0.95306 1.20043 -0.92343 1.16436 -2.96533 1.19816 -2.99724 -0.84374 0.00000 0.00002 -0.00001 0.00004 0.00003 -0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00017 0.00003 0.00004 0.00028 -0.00009 -0.00006 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00005 0.00003 -0.00014 0.00005 0.00005 -0.00014 0.00002 0.00009 -0.00003 0.00000 -0.00015 -0.00008 -0.00011 0.00009 0.00016 0.00006 0.00006 -0.00025 0.00003 0.00001 0.00002 0.00013 -0.00005 -0.00013 -0.00008 0.00004 0.00012 0.00010 -0.00097 -0.00091 -0.00098 -0.00015 -0.00011 -0.00009 0.00105 -0.00091 -0.00090 -0.00087 -0.00106 -0.00095 -0.00098 0.00037 0.00023 0.00050 0.00045 0.00031 0.00058 0.00040 0.00027 0.00053 0.00056 0.00029 0.00048 0.00060 0.00033 0.00052 0.00062 0.00035 0.00054 0.00003 0.00003 -0.00012 0.00012 0.00007 -0.00013 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00002 0.00004 -0.00003 0.00003 -0.00005 0.00007 -0.00005 0.00003 -0.00003 0.00003 -0.00002 0.00007 -0.00002 -0.00003 0.00004 -0.00007 -0.00003 0.00012 0.00001 -0.00007 0.00002 0.00000 -0.00003 0.00003 -0.00005 0.00004 0.00017 0.00026 0.00029 -0.00025 -0.00029 -0.00032 0.00028 -0.00020 -0.00028 -0.00026 -0.00036 -0.00048 -0.00034 0.00007 0.00013 0.00013 0.00000 0.00006 0.00006 -0.00005 0.00001 0.00001 0.00024 0.00024 0.00024 0.00026 0.00027 0.00027 0.00026 0.00027 0.00027 -0.00003 0.00020 -0.00009 0.00016 0.00035 -0.00022 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00015 0.00009 0.00002 -0.00011 -0.00003 0.00017 -0.00009 0.00003 -0.00018 -0.00005 -0.00013 0.00016 0.00014 0.00003 0.00010 -0.00033 -0.00001 0.00013 0.00003 0.00005 -0.00004 -0.00012 -0.00012 0.00007 0.00007 0.00013 -0.00080 -0.00065 -0.00069 -0.00041 -0.00040 -0.00041 0.00133 -0.00111 -0.00118 -0.00113 -0.00141 -0.00143 -0.00132 0.00044 0.00036 0.00063 0.00045 0.00037 0.00064 0.00036 0.00028 0.00054 0.00080 0.00054 0.00073 0.00086 0.00060 0.00079 0.00088 0.00062 0.00081 3.60569 3.56215 4.42844 3.58295 3.59144 2.90441 2.90610 2.08764 2.08397 2.08154 2.08331 2.08177 2.08086 2.08155 2.08077 1.72935 1.60006 1.62808 1.94069 1.88427 1.87750 1.91488 1.92574 1.92002 1.88712 1.84606 1.91050 1.95519 1.93818 1.92378 1.90332 1.89401 1.85687 1.94019 1.94038 1.92647 1.85141 1.92369 1.93690 1.91121 1.90853 1.93035 1.38457 -2.79724 -0.72583 3.08284 1.01544 -1.12910 0.09603 -0.58575 -2.68299 1.52782 0.40505 -1.71086 2.49937 3.10376 -1.15201 1.00747 1.02057 3.04798 -1.07573 -1.09761 0.92980 3.08928 -3.04005 -0.95252 1.20116 -0.92257 1.16496 -2.96454 1.19905 -2.99661 -0.84293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.003173 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.666956e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 4 7 3 5 6 5 6 8 9 10 11 12 13 14 15 1.9081 1.8849 2.3435 1.8959 1.9003 1.5371 1.5379 1.1047 1.1028 1.1015 1.1024 1.1016 1.1012 1.1015 1.1011 -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 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 4 3 2 1 1 1 5 5 6 2 2 2 4 4 9 3 3 3 4 4 11 1 1 1 13 13 14 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 5 6 5 6 8 6 8 8 4 9 10 9 10 10 4 11 12 11 12 12 13 14 15 14 15 15 99.0866 91.6855 93.2769 111.1918 107.9671 107.575 109.7052 110.3418 110.0069 108.1345 105.7745 109.4712 112.0151 111.0414 110.2227 109.0466 108.5377 106.391 111.1574 111.1735 110.3758 106.0801 110.2264 110.9828 109.5005 109.3471 110.5931 -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 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 7 7 7 4 4 4 5 3 3 3 2 2 2 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 3 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 6 8 13 14 15 6 4 9 10 4 11 12 2 9 10 2 9 10 2 9 10 3 11 12 3 11 12 3 11 79.3759 -160.2327 -41.5474 176.6571 58.2035 -64.6693 5.4262 -33.4972 -153.6562 87.602 23.2889 -97.9427 143.279 177.8074 -66.0258 57.6876 58.4481 174.615 -61.6716 -62.9089 53.258 176.9714 -174.2278 -54.6064 68.7798 -52.9086 66.7128 -169.9009 68.6496 -171.729 -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 0 144.2378 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1;s2s4;s3s4;s1;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.351509 0.000000 4.353389 2.050589 0.000000 1.822800 2.681492 2.681841 0.000000 2.747574 1.813530 2.900095 1.527366 0.000000 2.751036 2.900144 1.813505 1.527602 2.497747 0.000000 1.804623 4.758142 5.383389 2.732146 3.061896 4.134677 0.000000 2.391164 2.963422 2.955548 1.098437 2.171423 2.157246 2.855143 0.000000 3.071693 2.386218 3.817185 2.197329 1.093086 3.464983 2.705250 2.477196 0.000000 2.905968 2.395354 3.373660 2.193644 1.095637 2.842211 3.387903 3.094129 1.778589 0.000000 2.908439 3.369567 2.393468 2.191403 2.837215 1.095899 4.468530 3.081869 3.878801 2.747784 0.000000 3.049322 3.829595 2.411565 2.186435 3.461176 1.094708 4.526485 2.449187 4.322548 3.876789 1.776833 0.000000 2.390687 5.847030 6.384631 3.705189 4.128285 5.004854 1.093903 3.797418 3.763726 4.343810 5.260789 5.268756 0.000000 2.425487 4.642339 5.296291 2.790802 3.194780 4.256434 1.093141 2.488985 2.695409 3.824502 4.829830 4.561066 1.769228 0.000000 2.422395 4.553152 5.533508 3.060995 2.830535 4.478297 1.092687 3.359931 2.273344 2.964794 4.693946 5.082840 1.763941 1.792567 0.000000 3.1889094 0.9076830 0.7387581 -9.94164 -9.92500 -7.69922 -7.69850 -7.69154 -5.72389 -5.72314 -5.71747 -5.71665 -5.71495 -5.70983 -5.70540 -5.70476 -5.69969 -0.82712 -0.75661 -0.70322 -0.68466 -0.59638 -0.54075 -0.53831 -0.46613 -0.43487 -0.40872 -0.40152 -0.38394 -0.36825 -0.35632 -0.34921 -0.31366 -0.29831 -0.28073 -0.25792 -0.20191 -0.16142 -0.05094 -0.01591 0.00286 0.04031 0.07052 0.07998 0.09506 0.10512 0.11984 0.14003 0.15479 0.16014 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 0.74102 1.22740 0.97700 1.00900 1.07055 0.85529 1.78940 1.79886 1.80887 0.21247 0.21095 0.20950 0.58345 0.70541 0.83169 0.29998 0.57909 0.83421 0.74108 1.22729 0.97796 1.00805 1.08399 0.87898 1.79272 1.79052 1.81355 0.21155 0.21127 0.20858 0.63129 0.60605 0.89388 0.40517 0.48942 0.94078 0.74109 1.22729 0.97796 1.00808 1.08561 0.87717 1.79601 1.78685 1.81384 0.21120 0.21163 0.20860 0.67067 0.56256 0.89681 0.53811 0.34148 0.95160 1.17434 0.81411 0.71365 0.71156 0.83110 0.85645 0.93784 0.12748 0.04062 0.26027 1.17427 0.81415 0.71883 0.76634 0.82127 0.90588 0.95417 0.11056 0.15588 0.26747 1.17425 0.81416 0.71601 0.78945 0.80154 0.91723 0.96709 0.07112 0.15861 0.28795 1.17417 0.81437 0.72228 0.81474 0.92732 0.87833 0.94042 0.22221 0.16441 0.23042 0.51092 0.16339 0.51250 0.18605 0.50968 0.19512 0.51039 0.20191 0.50844 0.19131 0.50831 0.22577 0.51037 0.22690 0.51331 0.22048 -3.1266 -0.4725 0.2502 3.1720 -70.2710 -64.7144 -66.5038 6.2093 -2.2248 0.3672 -3.1079 2.4487 0.6593 6.2093 -2.2248 0.3672 -72.0859 7.2809 0.3539 -13.7101 -7.7820 4.3381 -15.4665 1.0732 -0.8743 -0.6849 -1423.4946 -448.9889 -129.5048 41.9323 -14.7306 61.8407 6.5062 -24.0244 1.7745 -344.2198 -283.9288 -101.4835 -2.8372 -2.7715 17.3743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.2378 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1;s2s4;s3s4;s1;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.555481 0.000000 4.533454 2.343478 0.000000 1.908067 2.787683 2.807781 0.000000 2.850203 1.895931 3.057419 1.537062 0.000000 2.795721 3.100360 1.900322 1.537862 2.514285 0.000000 1.884904 5.122127 5.668933 2.886097 3.487082 4.232252 0.000000 2.476719 2.987560 3.062293 1.104733 2.182554 2.178984 2.843854 0.000000 3.114927 2.438749 4.024632 2.202160 1.102793 3.490651 3.132375 2.510169 0.000000 3.023750 2.490011 3.435179 2.188992 1.101515 2.783578 3.968467 3.102140 1.808118 0.000000 2.926103 3.595764 2.481681 2.191865 2.827894 1.102449 4.628006 3.098444 3.857121 2.649276 0.000000 3.061403 4.006828 2.450786 2.191457 3.478290 1.101641 4.455642 2.463463 4.346660 3.831143 1.809621 0.000000 2.432120 6.182207 6.646847 3.854351 4.472318 5.077657 1.101160 3.878657 4.111560 4.803579 5.349108 5.208192 0.000000 2.490357 5.184908 5.609993 3.025868 3.832217 4.322971 1.101524 2.576731 3.499673 4.536685 4.941761 4.370662 1.798808 0.000000 2.500348 4.803428 5.799639 3.099765 3.188260 4.584831 1.101116 3.113384 2.530347 3.658194 4.948780 5.024629 1.796773 1.810812 0.000000 2.7763911 0.8176684 0.6737516 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 11194 LenC2= 2314 LenP2D= 7414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1350.77161274022 -1350.79740022212 -0.025787481898 -1350.89171095513 -0.094310733016 -1350.90250634174 -0.010795386609 -1350.90683238508 -0.004326043338 -1350.90692750996 -0.000095124884 -1350.90693141448 -0.000003904512 -1350.90693179421 -0.000000379730 -1350.90717606683 -0.000244272622 -1350.90717621162 -0.000000144790 -1350.90717620721 0.000000004407 -1350.90717621672 -0.000000009506 -1350.90717621707 -0.000000000354 -1350.90717621708 -0.000000000006 -1350.90717621708 0.000000000000 -1350.90717622 15 1.347768595871e+03 -4.279521088256e+03 1.042154349779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626957. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23011057e+00 -1.85913080e-01 9.84410498e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 6 6 6 6 1 1 1 1 1 1 1 1 -0.011875141 0.032807221 -0.016349245 0.009455321 -0.096541220 -0.000493593 0.055709955 0.076721911 0.017895574 0.001412299 -0.002422825 0.001626774 -0.011482516 0.001260203 -0.006430942 -0.017659716 0.008955434 -0.008262700 -0.016039253 -0.016740461 0.004556640 0.003971549 -0.002715571 0.004704288 -0.001996548 -0.002918043 0.003567502 -0.004538487 0.004918538 -0.004624233 -0.005089246 -0.000148356 -0.005253779 0.000670429 0.002126586 0.004420424 -0.004719263 0.002781422 -0.000049508 0.001810832 -0.001865505 0.006248590 0.000369785 -0.006219335 -0.001555792 0.096541220 0.021979920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.94082729902 -1350.94084277595 -0.000015476930 -1350.94084298006 -0.000000204107 -1350.94084309999 -0.000000119937 -1350.94084317397 -0.000000073979 -1350.94084317989 -0.000000005919 -1350.94084317997 -0.000000000081 -1350.94084317997 0.000000000003 -1350.94084317998 -0.000000000009 -1350.94084318 9 1.346795058640e+03 -4.226431614590e+03 1.016314965997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626957. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 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 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 -88.102663 -88.102047 -88.092325 -9.962559 -9.946397 -9.946145 -9.931956 -7.701536 -7.700825 -7.692863 -5.726255 -5.725647 -5.721420 -5.720756 -5.716468 -5.711745 -5.708761 -5.707906 -5.701385 -0.789681 -0.720188 -0.687625 -0.661287 -0.583394 -0.551247 -0.530667 -0.455531 -0.415182 -0.401234 -0.392768 -0.379311 -0.355192 -0.347304 -0.332452 -0.315353 -0.297755 -0.278514 -0.237188 -0.204977 -0.177867 -0.113696 -0.034510 -0.015067 0.019482 0.035814 0.075772 0.094511 0.101826 0.121958 0.138369 0.148693 0.158662 0.176636 0.184655 0.198854 0.237799 0.245111 0.250333 0.272839 0.284678 0.305079 0.327127 0.363581 0.369315 0.388832 0.410357 0.446021 0.463385 0.499531 0.512847 0.542186 0.582879 0.600160 0.610100 0.621232 0.664874 0.690454 0.753803 0.783070 0.853360 0.884785 0.939513 0.949722 1.008777 1.034190 1.055006 1.074197 1.106299 1.154947 1.211185 1.239714 5.090836 5.095618 5.115982 5.122274 5.129560 5.140666 5.149273 5.176302 5.215423 7.247867 7.325310 7.413834 22.449124 22.526215 22.590060 22.606617 191.453121 191.557180 191.654263 121.096540 121.096571 121.096360 15.959020 15.956903 15.956945 15.956947 18.395476 18.395594 18.393331 17.455171 17.455108 17.461019 17.461163 17.453369 17.460692 17.478390 17.478700 17.474314 1.528210 1.898012 1.752687 1.910800 2.016129 2.315086 1.430067 0.989339 1.296938 1.092270 1.013431 1.204608 1.335139 1.204432 1.705849 1.821307 1.894424 1.864636 1.726929 1.882973 2.032651 2.455768 2.241948 1.866189 2.048504 2.221797 1.081541 1.199699 1.128547 1.036127 1.272364 1.033611 1.180573 1.355271 1.284207 1.332034 1.514944 1.405436 1.372694 1.230478 1.301727 1.656930 1.577882 1.269942 1.995605 2.370801 2.325094 2.165374 2.694239 2.715484 2.713978 2.817871 2.673800 2.617969 2.583779 2.609634 2.577860 2.863200 2.808603 2.975100 2.866980 2.934803 3.066477 3.122599 2.835702 2.785870 2.707358 2.641954 2.692770 2.661098 2.702748 2.669339 13.839771 13.838816 13.882074 13.849701 13.866669 13.868886 13.869438 13.886993 13.878763 29.604973 29.697107 29.722329 57.412727 57.392121 57.399581 57.374943 494.989245 495.106428 495.205412 1.346795058640D+03 PT448.300S 2017-08-31T13:16:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S C C C C H H H H H H H H 0.255848 0.087863 0.093461 -0.467424 -0.688809 -0.697407 -0.888665 0.325686 0.301450 0.295200 0.287698 0.300246 0.265916 0.262730 0.266206 0.00000 -9.94614 -9.93196 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 0.74106 1.22733 0.97799 1.00853 1.07538 0.87160 1.78803 1.80158 1.80494 0.21297 0.21085 0.21045 0.56073 0.73448 0.77623 0.33103 0.70823 0.78149 0.74115 1.22719 0.97951 1.00774 1.09322 0.90092 1.79358 1.78694 1.81117 0.21213 0.21401 0.20952 0.63009 0.52486 0.85623 0.48887 0.54621 0.91137 0.74115 1.22719 0.97952 1.00775 1.09450 0.89762 1.79410 1.78477 1.81274 0.21214 0.21422 0.20945 0.63548 0.49853 0.87442 0.53168 0.46339 0.96343 1.17447 0.81410 0.71696 0.70939 0.79400 0.84912 0.92588 0.11569 0.03456 0.23822 1.17439 0.81415 0.71969 0.76831 0.79634 0.89688 0.93267 0.13390 0.16665 0.24069 1.17436 0.81417 0.71629 0.79710 0.77668 0.89967 0.95581 0.08356 0.15711 0.28065 1.17428 0.81439 0.72293 0.81476 0.89625 0.88502 0.90986 0.20832 0.19377 0.21433 0.50784 0.19488 0.50748 0.21246 0.50716 0.20952 0.50821 0.21728 0.50596 0.20243 0.50523 0.23460 0.50695 0.23111 0.50845 0.23546 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S C C C C H H H H H H H H 0.177122 0.065296 0.057918 -0.372368 -0.643665 -0.655396 -0.833905 0.297276 0.280068 0.283321 0.274513 0.291609 0.260172 0.261944 0.256097 0.00000 -1.24611970e+00 -1.88278284e-01 1.49209698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1673 -0.4786 0.3793 3.2256 -69.5887 -64.2119 -66.8087 5.1306 -3.1022 0.5127 -2.7189 2.6579 0.0611 5.1306 -3.1022 0.5127 -84.2407 8.2698 0.6745 -16.3783 -4.8450 7.9975 -18.3686 3.7016 -0.7508 -0.7506 -1549.1230 -476.5903 -158.6383 42.2914 -29.2667 58.2960 6.7864 -48.5865 -0.0258 -371.1283 -313.2597 -112.6088 -4.0268 -9.3193 13.9822 0 -1350.9408432 3.673E-9 2.616E-5 -2.0214605,1.9760672,0.0453933,3.8144913,-2.3064228,0.3811786 C01 [X(C4H8S3)] -1.2461197 -0.1882783 0.1492097 @ 0.000013802 0.000018348 -0.000005272 0.000039316 -0.000003924 -0.000001720 0.000027621 -0.000022259 -0.000013843 0.000057094 -0.000028133 -0.000028806 -0.000099186 0.000055523 0.000010801 -0.000066300 -0.000010215 -0.000000602 -0.000020532 -0.000030357 0.000046654 -0.000000426 -0.000003750 -0.000002011 0.000001332 -0.000003026 -0.000009646 0.000003077 -0.000004230 -0.000000959 0.000016060 0.000008103 0.000001474 0.000013703 -0.000004990 -0.000002474 0.000004780 0.000005554 0.000012108 0.000009444 0.000009879 -0.000002561 0.000000214 0.000013480 -0.000003142 144.2378 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1;s2s4;s3s4;s1;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000156360 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.2378 0 1 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1;s2s4;s3s4;s1;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27014.inp" -scrdir="/scratch/" chk=000156360-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 000156360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 32 32 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 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 (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| 0.000122 0.000043 0.039151 0.014223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.129212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 512.3807468384 110 236 110 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.2378 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1;s2s4;s3s4;s1;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.555480 0.000000 4.533454 2.343478 0.000000 1.908067 2.787682 2.807781 0.000000 2.850202 1.895931 3.057419 1.537062 0.000000 2.795721 3.100360 1.900321 1.537862 2.514285 0.000000 1.884904 5.122126 5.668933 2.886097 3.487082 4.232252 0.000000 2.476719 2.987560 3.062292 1.104734 2.182554 2.178985 2.843855 0.000000 3.114927 2.438749 4.024633 2.202160 1.102793 3.490651 3.132375 2.510169 0.000000 3.023750 2.490011 3.435180 2.188992 1.101516 2.783578 3.968467 3.102141 1.808118 0.000000 2.926103 3.595763 2.481681 2.191865 2.827894 1.102449 4.628006 3.098444 3.857121 2.649276 0.000000 3.061403 4.006827 2.450785 2.191457 3.478290 1.101642 4.455642 2.463463 4.346660 3.831144 1.809622 0.000000 2.432120 6.182206 6.646846 3.854351 4.472317 5.077657 1.101159 3.878656 4.111560 4.803579 5.349108 5.208193 0.000000 2.490357 5.184908 5.609993 3.025868 3.832217 4.322971 1.101524 2.576732 3.499673 4.536686 4.941761 4.370662 1.798807 0.000000 2.500348 4.803428 5.799638 3.099765 3.188260 4.584831 1.101117 3.113384 2.530347 3.658194 4.948780 5.024629 1.796773 1.810812 0.000000 C4H8S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.2378 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(2,3)(6,7)/rA:15SSSCCCCHHHHHHHH/rB:;s2;s1;s2s4;s3s4;s1;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 2.7763904 0.8176686 0.6737517 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= 2485 NPrTT= 11194 LenC2= 2314 LenP2D= 7414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 7.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1350.80527501250 -1350.85315831882 -0.047883306310 -1350.92037220601 -0.067213887198 -1350.93119043946 -0.010818233446 -1350.94067867742 -0.009488237961 -1350.94088635339 -0.000207675968 -1350.94089986127 -0.000013507880 -1350.94090086192 -0.000001000652 -1350.94084491218 0.000055949738 -1350.94084477503 0.000000137148 -1350.94084474584 0.000000029198 -1350.94084512991 -0.000000384073 -1350.94084513259 -0.000000002684 -1350.94084513272 -0.000000000128 -1350.94084513272 0.000000000001 -1350.94084513272 -0.000000000003 -1350.94084513 16 1.346794905871e+03 -4.226431176900e+03 1.016314679058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19627357. IVT= 56600 IEndB= 56600 NGot= 2818572288 MDV= 2799877124 LenX= 2799877124 LenY= 2799864583 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19607266. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.83D-15 2.08D-09 XBig12= 2.12D+02 7.42D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.83D-15 2.08D-09 XBig12= 8.80D+01 1.87D+00. 45 vectors produced by pass 2 Test12= 5.83D-15 2.08D-09 XBig12= 1.28D+00 1.62D-01. 45 vectors produced by pass 3 Test12= 5.83D-15 2.08D-09 XBig12= 4.44D-04 2.20D-03. 28 vectors produced by pass 4 Test12= 5.83D-15 2.08D-09 XBig12= 4.55D-08 6.53D-05. 3 vectors produced by pass 5 Test12= 5.83D-15 2.08D-09 XBig12= 8.87D-12 5.24D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 2.08D-09 XBig12= 1.22D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 212 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.316 1.809 95.054 -4.203 1.148 57.203 228.394 1.594 213.603 -20.059 2.632 96.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT204.700S 2017-08-31T13:20:40.000+02:00 -88.10267 -88.10206 -88.09233 -9.96256 -9.94640 -9.94615 -9.93195 -7.70155 -7.70084 -7.69286 -5.72626 -5.72566 -5.72143 -5.72077 -5.71647 -5.71175 -5.70877 -5.70792 -5.70139 -0.78968 -0.72019 -0.68763 -0.66129 -0.58339 -0.55125 -0.53067 -0.45553 -0.41518 -0.40123 -0.39277 -0.37931 -0.35519 -0.34731 -0.33245 -0.31536 -0.29776 -0.27852 -0.23719 -0.20498 -0.17787 -0.11370 -0.03451 -0.01507 0.01948 0.03581 0.07577 0.09451 0.10182 0.12196 0.13837 0.14870 0.15866 0.17664 0.18465 0.19885 0.23780 0.24511 0.25033 0.27284 0.28467 0.30507 0.32712 0.36358 0.36930 0.38882 0.41035 0.44602 0.46338 0.49952 0.51283 0.54217 0.58288 0.60016 0.61009 0.62122 0.66487 0.69042 0.75381 0.78308 0.85337 0.88480 0.93951 0.94971 1.00878 1.03419 1.05501 1.07420 1.10630 1.15494 1.21119 1.23971 5.09082 5.09561 5.11597 5.12226 5.12958 5.14065 5.14927 5.17629 5.21542 7.24786 7.32530 7.41383 22.44912 22.52622 22.59006 22.60662 191.45311 191.55717 191.65426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S C C C C H H H H H H H H 0.177149 0.065289 0.057936 -0.372452 -0.643684 -0.655379 -0.833888 0.297291 0.280081 0.283333 0.274514 0.291616 0.260166 0.261942 0.256085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S S C C C C 0.177149 0.065289 0.057936 -0.075161 -0.080270 -0.089249 -0.055695 0.00000 1.22298992e+00 2.65140880e-01 2.10568771e-01 1.28316151e+02 1.80890663e+00 9.50535917e+01 -4.20250449e+00 1.14781636e+00 5.72034944e+01 -12.1752 -11.5092 -0.0036 -0.0027 -0.0016 5.7679 40.7945 64.7096 109.4550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7846 64.6868 109.4357 142.7290 189.8094 254.2815 304.8207 344.4772 399.9572 429.9686 642.4464 659.2417 672.1180 749.1320 844.4391 885.0727 955.6333 965.4418 989.8139 1065.6255 1094.5903 1173.2626 1207.9159 1220.8880 1272.8320 1319.0062 1345.7801 1430.6497 1448.6701 1450.2735 1460.3848 3005.4950 3032.9935 3036.0934 3046.3223 3113.4843 3120.1716 3121.7064 3132.0904 4.3949 2.6979 3.7172 1.0896 3.8112 4.9343 9.0451 8.5220 12.5523 2.3024 7.7490 7.1740 6.8182 4.6297 1.3259 2.3680 1.4629 1.1877 1.3790 1.2251 2.3175 1.1705 1.3283 1.1896 1.2067 1.2658 1.1323 1.0855 1.0826 1.0630 1.0536 1.0289 1.0570 1.0587 1.0826 1.1092 1.1086 1.1061 1.1025 0.0043 0.0067 0.0262 0.0131 0.0809 0.1880 0.4952 0.5958 1.1830 0.2508 1.8844 1.8370 1.8147 1.5308 0.5571 1.0929 0.7871 0.6523 0.7960 0.8197 1.6359 0.9493 1.1419 1.0447 1.1518 1.2975 1.2082 1.3090 1.3387 1.3174 1.3239 5.4760 5.7290 5.7497 5.9195 6.3350 6.3592 6.3505 6.3721 1.2465 0.7051 4.0794 0.0938 5.0097 0.6555 0.5763 0.5261 0.6616 0.4194 12.1512 6.7767 1.4194 4.9240 3.9608 3.6330 6.7984 5.4834 6.8245 2.6023 0.7241 13.7447 6.5177 14.4382 5.4391 0.4844 1.4140 7.0063 5.4711 21.1579 17.5403 29.3197 8.3962 7.3261 8.0926 0.1624 15.2708 17.5630 7.7117 16 16 16 6 6 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