Gaussian 09 GINC-KIMIK2024 CBGUSER 000035591 EM64L-G09RevD.01 5-May-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 206.2276999999999 0 1 AuxInfo=1/0/N:12,13,11,10,8,9,7,6,5,4,3,1,2/E:(1,2)(5,6)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.1,8.2,9.2,10.2,11.2/rA:20SSN2N2N2N2N1C3C3C3C3CCHHHHHHH/rB:;;;;;s6;s1s3s5;s2s3s4;s4s5;s6s10;s1;s2;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32401.inp" -scrdir="/scratch/" chk=000035591.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 000035591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 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 R20 1 1 2 2 3 3 4 4 5 5 6 6 10 11 12 12 12 13 13 13 8 12 9 13 8 9 9 10 8 10 7 11 11 14 15 16 17 18 19 20 1.7803 1.8154 1.7804 1.8155 1.3427 1.3427 1.3428 1.3428 1.3427 1.3428 1.1409 1.3301 1.4495 1.1014 1.0934 1.0934 1.0933 1.0935 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 8 9 8 1 1 3 2 2 3 4 4 5 6 6 10 1 1 1 15 15 16 2 2 2 18 18 19 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 9 10 10 3 5 5 3 4 4 5 11 11 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 101.792 101.7872 113.3722 113.3663 113.3701 116.6549 116.7136 126.6315 116.6534 116.7152 126.6314 126.6285 116.678 116.6935 122.2397 118.5671 119.1932 110.4916 110.6642 109.0328 109.6143 108.5756 108.4066 110.74 110.7388 108.8576 109.8483 108.294 108.2873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 7 7 6 6 11 11 1 1 -1 -2 180.0209 estimate D2E/DX2|estimate D2E/DX2 179.995 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 12 12 8 8 8 13 13 9 9 9 9 9 8 8 10 10 9 9 10 10 8 8 4 4 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 8 8 12 12 12 9 9 13 13 13 8 8 9 9 9 9 10 10 8 8 10 10 11 11 11 11 3 5 15 16 17 3 4 18 19 20 1 5 2 4 2 3 5 11 1 3 4 11 6 14 6 14 -149.9719 30.0064 55.8346 -65.7632 175.0872 -0.03 -179.9982 61.0645 -61.0486 -179.9876 179.9911 0.0152 -179.9873 -0.0227 179.982 0.0174 -0.0034 179.9534 -179.9796 -0.0038 -0.0028 -179.9595 179.9882 0.0014 -0.0506 179.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 120 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= 5050 NPrTT= 25045 LenC2= 4521 LenP2D= 14735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.97D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00230 0.00635 0.01341 0.01439 0.01469 0.01947 0.02059 0.02363 0.02447 0.02476 0.04598 0.07799 0.09450 0.09920 0.10284 0.10377 0.11151 0.12128 0.15494 0.15941 0.16001 0.16016 0.16026 0.16110 0.19392 0.21562 0.22360 0.24809 0.24943 0.24998 0.25000 0.25012 0.25182 0.25772 0.26581 0.27686 0.29452 0.33576 0.34340 0.34409 0.34417 0.34426 0.34447 0.34724 0.38628 0.41793 0.51754 0.52126 0.56115 0.56619 0.59482 0.59982 1.28222 RFO step: Lambda=-9.20948940D-07. 1 2 3 0.00176347 0.00000316 0.00000000 0.00000244 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3.41498 3.55670 3.41236 3.55756 2.58997 2.57781 2.58461 2.59261 2.56819 2.61430 2.22616 2.50675 2.73409 2.05944 2.07577 2.07579 2.08039 2.07549 2.07557 2.08051 1.75692 1.75496 1.99802 1.99766 1.99905 1.99968 2.08891 2.19458 2.08312 2.00391 2.19616 2.18090 2.03367 2.06862 2.10371 2.06524 2.11423 1.91607 1.91603 1.83738 1.91958 1.93680 1.93642 1.91560 1.91533 1.83633 1.91752 1.93883 1.93871 3.13003 3.14037 -3.13871 -0.00020 1.05809 -1.05409 -3.13936 -0.00098 3.14000 1.05179 -1.05709 3.13908 3.13870 0.00040 -3.14148 0.00080 -3.14111 -0.00018 -0.00171 -3.14090 -3.14016 -0.00202 0.00272 -3.14132 3.14067 0.00014 0.00132 -3.13921 0.00004 -0.00013 0.00000 -0.00013 0.00004 -0.00012 0.00008 -0.00005 -0.00002 0.00009 0.00019 -0.00002 -0.00007 -0.00002 0.00002 0.00002 0.00008 0.00002 0.00003 0.00007 0.00005 0.00004 -0.00002 0.00001 -0.00007 -0.00007 0.00001 0.00006 0.00002 -0.00003 0.00001 0.00001 0.00006 -0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00002 -0.00004 -0.00003 -0.00002 -0.00026 0.00018 -0.00009 0.00006 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00011 -0.00005 0.00004 -0.00001 -0.00002 0.00002 0.00003 -0.00007 -0.00007 0.00010 -0.00008 0.00001 0.00008 0.00002 -0.00001 -0.00007 0.00026 0.00016 0.00015 0.00017 -0.00026 0.00029 -0.00018 0.00047 0.00019 0.00001 0.00032 0.00007 0.00006 0.00004 -0.00007 -0.00002 -0.00005 -0.00003 -0.00003 -0.00005 0.00029 0.00025 -0.00018 -0.00009 -0.00026 -0.00024 -0.00012 0.00036 -0.00022 0.00011 0.00011 0.00006 -0.00022 0.00016 -0.00001 -0.00010 0.00011 0.00009 -0.00034 -0.00022 -0.00003 0.00030 0.00018 -0.00010 -0.00018 0.00000 -0.00009 0.00016 0.00020 -0.00237 0.00084 0.00005 0.00142 0.00198 0.00217 0.00226 -0.00101 -0.00072 0.00028 0.00056 0.00042 0.00077 -0.00069 0.00045 0.00011 -0.00034 -0.00002 0.00048 -0.00105 -0.00045 0.00108 -0.00096 0.00060 0.00108 0.00063 -0.00035 -0.00080 -0.00012 -0.00094 -0.00025 -0.00102 0.00026 -0.00048 0.00021 -0.00068 -0.00017 -0.00002 -0.00034 -0.00015 -0.00032 -0.00014 0.00017 0.00011 0.00034 0.00013 0.00014 0.00030 -0.00018 -0.00025 0.00014 0.00013 0.00011 0.00019 0.00007 -0.00025 0.00030 -0.00017 -0.00013 0.00000 0.00039 -0.00039 -0.00013 0.00020 -0.00007 -0.00007 0.00091 0.00046 -0.00014 -0.00072 -0.00039 0.00049 0.00064 0.00015 -0.00023 -0.00048 -0.00052 -0.00135 0.00039 -0.00254 -0.00028 -0.00416 -0.00452 -0.00479 -0.00021 0.00071 0.00021 -0.00022 -0.00003 0.00202 -0.00040 0.00028 -0.00075 -0.00009 0.00089 0.00007 0.00004 -0.00132 0.00122 -0.00103 -0.00100 0.00045 -0.00052 0.00042 -0.00055 0.00014 -0.00078 -0.00010 -0.00086 0.00000 -0.00019 0.00003 -0.00021 0.00002 -0.00001 -0.00002 -0.00008 -0.00026 -0.00010 0.00010 0.00009 0.00029 0.00010 0.00011 0.00024 0.00011 0.00000 -0.00004 0.00005 -0.00015 -0.00004 -0.00005 0.00010 0.00008 -0.00006 -0.00002 0.00006 0.00017 -0.00023 -0.00014 0.00010 0.00004 0.00003 0.00057 0.00023 -0.00017 -0.00042 -0.00021 0.00039 0.00046 0.00015 -0.00032 -0.00032 -0.00032 -0.00372 0.00123 -0.00249 0.00114 -0.00218 -0.00235 -0.00253 -0.00122 -0.00001 0.00048 0.00034 0.00039 0.00279 -0.00109 0.00072 -0.00063 -0.00044 0.00087 0.00055 -0.00102 -0.00177 0.00229 -0.00200 -0.00040 0.00154 0.00011 0.00008 -0.00135 3.41513 3.55593 3.41227 3.55670 2.58997 2.57762 2.58464 2.59240 2.56821 2.61429 2.22615 2.50666 2.73384 2.05934 2.07587 2.07588 2.08068 2.07559 2.07568 2.08075 1.75703 1.75497 1.99798 1.99771 1.99891 1.99964 2.08886 2.19469 2.08319 2.00386 2.19613 2.18096 2.03384 2.06839 2.10357 2.06535 2.11427 1.91610 1.91661 1.83762 1.91941 1.93638 1.93621 1.91599 1.91580 1.83648 1.91720 1.93850 1.93839 3.12631 3.14160 -3.14120 0.00094 1.05591 -1.05644 3.14130 -0.00220 3.13999 1.05228 -1.05676 3.13947 3.14149 -0.00069 -3.14076 0.00017 -3.14155 0.00069 -0.00116 3.14127 3.14126 0.00028 0.00073 3.14146 -3.14098 0.00025 0.00140 -3.14056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000066 0.007485 0.001764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.656822e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 5 5 6 6 10 11 12 12 12 13 13 13 8 12 9 13 8 9 9 10 8 10 7 11 11 14 15 16 17 18 19 20 1.8071 1.8821 1.8057 1.8826 1.3706 1.3641 1.3677 1.372 1.359 1.3834 1.178 1.3265 1.4468 1.0898 1.0985 1.0985 1.1009 1.0983 1.0983 1.101 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 8 9 8 1 1 3 2 2 3 4 4 5 6 6 10 1 1 1 15 15 16 2 2 2 18 18 19 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 9 10 10 3 5 5 3 4 4 5 11 11 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 100.664 100.5521 114.4782 114.4574 114.5372 114.5734 119.6859 125.7404 119.3537 114.8158 125.8304 124.9562 116.5206 118.5231 120.5337 118.3296 121.1366 109.783 109.7807 105.2743 109.9836 110.9704 110.9487 109.7555 109.7404 105.2138 109.866 111.0865 111.0799 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A30 7 6 11 1 -1 179.3377 -DE/DX|=|-0.0003 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 12 12 8 8 8 13 13 9 9 9 9 9 8 8 10 10 9 9 10 10 8 8 4 4 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 8 8 12 12 12 9 9 13 13 13 8 8 9 9 9 9 10 10 8 8 10 10 11 11 11 3 5 15 16 17 3 4 18 19 20 1 5 2 4 2 3 5 11 1 3 4 11 6 14 6 -179.8351 -0.0115 60.6239 -60.3948 180.128 -0.0562 179.9087 60.2633 -60.5669 179.856 179.8341 0.0229 -179.9935 0.0458 -179.9726 -0.0103 -0.0981 180.0395 180.0822 -0.1155 0.1559 180.0157 -180.0526 0.008 0.0758 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 206.2276999999999 AuxInfo=1/0/N:12,13,11,10,8,9,7,6,5,4,3,1,2/E:(1,2)(5,6)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.1,8.2,9.2,10.2,11.2/rA:20SSN2N2N2N2N1C3C3C3C3CCHHHHHHH/rB:;;;;;s6;s1s3s5;s2s3s4;s4s5;s6s10;s1;s2;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.326862 0.000000 2.667830 2.667880 0.000000 4.461412 2.668833 2.399533 0.000000 2.668637 4.461464 2.399457 2.399590 0.000000 5.225415 6.268158 4.969224 3.610205 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-0.02659 -0.12486 0.00228 0.00422 0.00656 0.01756 0.05311 0.01457 0.00210 -0.01989 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1.79820 1.79221 1.80630 0.21028 0.21158 0.20963 0.70622 0.62398 0.80079 0.49756 0.37321 0.80238 0.74105 1.22734 0.97783 1.00726 1.09043 0.81699 1.78924 1.79783 1.80930 0.21171 0.21051 0.20918 0.59018 0.69897 0.83833 0.24859 0.52547 0.88779 1.15965 0.83034 0.88436 0.70464 1.08078 0.99020 0.90167 0.11972 -0.06727 0.29174 1.15965 0.83035 0.88463 0.71692 0.91972 1.14633 0.90302 -0.16279 0.27733 0.28591 1.15965 0.83033 0.88306 0.71305 1.10300 0.96466 0.90706 0.20586 -0.06121 0.29724 1.15949 0.83060 0.90048 0.48522 1.03708 0.97230 1.01650 -0.00745 0.21578 0.30284 1.16048 0.82952 0.95795 0.83712 0.93712 0.73613 0.99837 0.14445 0.13906 0.24277 1.17435 0.81412 0.77761 0.50252 0.89360 0.91058 0.77847 0.25854 0.05359 0.23085 1.17434 0.81412 0.77745 0.49377 0.91123 0.89099 0.78316 0.07737 0.22929 0.23674 1.17437 0.81413 0.78670 0.26068 0.91276 0.89358 0.77861 0.01518 0.10242 0.19877 1.17410 0.81442 0.73687 0.49645 0.77254 0.93553 0.96718 0.03217 0.16514 0.27347 1.17419 0.81436 0.72567 0.81324 0.85172 0.95526 0.93057 0.15191 0.22733 0.22463 1.17419 0.81432 0.72729 0.81192 0.89264 0.87154 0.97315 0.19287 0.14219 0.26720 0.49539 0.20993 0.50862 0.21796 0.50711 0.20557 0.50797 0.23015 0.50679 0.20707 0.50686 0.20733 0.50806 0.23651 -0.7131 0.4843 0.8295 1.1963 -83.3117 -88.6534 -90.5444 2.8186 -1.5617 2.9997 4.1915 -1.1502 -3.0413 2.8186 -1.5617 2.9997 -5.1749 -25.4106 1.8422 -76.9064 -19.9396 1.6696 -31.0105 -12.4902 8.9069 -0.8754 -2832.6404 -1638.3709 -133.8128 140.2846 -7.3107 96.8126 40.8046 -5.7506 21.5253 -771.7838 -525.6327 -326.1131 4.5422 -11.0599 42.1259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.2276999999999 AuxInfo=1/0/N:12,13,11,10,8,9,7,6,5,4,3,1,2/E:(1,2)(5,6)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.1,8.2,9.2,10.2,11.2/rA:20SSN2N2N2N2N1C3C3C3C3CCHHHHHHH/rB:;;;;;s6;s1s3s5;s2s3s4;s4s5;s6s10;s1;s2;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.418557 0.000000 2.684049 2.745270 0.000000 4.541982 2.684119 2.432247 0.000000 2.746863 4.538207 2.429265 2.443570 0.000000 5.348570 6.295232 5.001269 3.617848 2.782309 0.000000 5.744276 7.404016 5.875923 4.746196 3.499107 1.178034 0.000000 1.807132 3.986990 1.370554 2.736158 1.359026 4.137147 4.837601 0.000000 3.942655 1.805746 1.364119 1.367718 2.733106 4.711488 5.756647 2.299688 0.000000 4.000073 3.949074 2.737998 1.371951 1.383428 2.408948 3.466080 2.307029 2.303618 0.000000 5.179545 5.077262 4.184694 2.397538 2.432840 1.326513 2.504504 3.640088 3.623218 1.446820 0.000000 1.882125 6.822516 4.124696 5.275402 2.906500 4.713075 4.726050 2.840232 5.127895 4.280432 5.025314 0.000000 5.135233 1.882580 2.895819 4.121236 5.255100 7.535105 8.544362 4.256537 2.837235 5.127325 6.457607 6.857742 0.000000 6.159943 5.152154 4.830388 2.639454 3.427713 2.078307 3.174393 4.520230 3.997321 2.216211 1.089808 6.108002 6.744650 0.000000 2.479610 6.909497 4.326151 5.162121 2.799774 4.259239 4.212881 3.020056 5.178562 4.079263 4.666603 1.098452 7.111914 5.738790 0.000000 2.479586 6.910572 4.325857 5.161276 2.796487 4.254840 4.208118 3.017908 5.178627 4.076611 4.663525 1.098463 7.112914 5.736743 1.799427 0.000000 2.417866 7.714143 4.975371 6.334118 3.998205 5.732894 5.625837 3.786376 6.085219 5.376419 6.114324 1.100896 7.552425 7.199779 1.812220 1.811993 0.000000 4.733820 2.479543 2.781832 4.319256 5.133061 7.535528 8.487622 4.048063 3.013156 5.172770 6.541004 6.485582 1.098302 6.922901 6.662451 6.901329 7.120095 0.000000 4.741755 2.479364 2.786963 4.320528 5.137211 7.537764 8.490613 4.053111 3.015747 5.174843 6.542554 6.493530 1.098343 6.923765 6.908498 6.670613 7.128270 1.797912 0.000000 6.210816 2.417442 3.987902 4.972867 6.315880 8.492282 9.536245 5.352897 3.783219 6.086345 7.356720 7.953063 1.100957 7.537207 8.204469 8.206437 8.628534 1.813408 1.813369 0.000000 0.7729663 0.4287625 0.2767702 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= 153 153 153 153 153 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 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= 5050 NPrTT= 25045 LenC2= 4507 LenP2D= 14610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.04D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1301.56495924922 -1300.84550460984 0.719454639383 -1301.44332910057 -0.597824490730 -1300.77428998239 0.669039118181 -1301.81162936521 -1.037339382819 -1301.80266825512 0.008961110088 -1301.81291159340 -0.010243338278 -1301.82659287288 -0.013681279481 -1301.82671380074 -0.000120927861 -1301.82672558817 -0.000011787430 -1301.82672926777 -0.000003679601 -1301.82690753463 -0.000178266856 -1301.82690705519 0.000000479441 -1301.82690759745 -0.000000542268 -1301.82690780701 -0.000000209552 -1301.82690792637 -0.000000119363 -1301.82690792896 -0.000000002594 -1301.82690792924 -0.000000000281 -1301.82690792923 0.000000000009 -1301.82690792925 -0.000000000017 -1301.82690793 20 1.298355774157e+03 -4.941318577323e+03 1.405729962168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80572416e-01 1.90531397e-01 3.26365410e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.027084241 0.017890363 -0.008733967 -0.000316518 -0.029632392 0.002869124 0.007986116 0.013914764 -0.003336061 0.009469950 -0.018697108 0.002348341 -0.007381247 0.018344969 -0.000639568 0.077767907 -0.033530909 0.004417189 -0.073322552 0.033293590 -0.004348717 -0.009990386 0.022055427 0.000000650 0.023057821 -0.008356238 -0.001060105 -0.040917564 -0.025679148 0.002858483 0.001873066 -0.014702573 0.001356566 -0.022004186 -0.000562373 0.005099193 0.010951511 0.017718847 -0.001518216 -0.003475862 0.007162971 -0.000801452 -0.000414216 -0.002547858 0.004042663 -0.003572172 -0.002931333 -0.000593251 0.003858340 0.005998535 -0.001924410 -0.002194157 0.003983204 0.001389471 -0.002029484 0.003673576 -0.002161074 0.003569393 -0.007396317 0.000735141 0.077767907 0.019057550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1301.84378786482 -1301.84391866103 -0.000130796218 -1301.84392020371 -0.000001542680 -1301.84392077457 -0.000000570860 -1301.84402123574 -0.000100461163 -1301.84402071982 0.000000515912 -1301.84402122850 -0.000000508679 -1301.84402150058 -0.000000272080 -1301.84402156430 -0.000000063714 -1301.84402156705 -0.000000002752 -1301.84402156721 -0.000000000161 -1301.84402156724 -0.000000000025 -1301.84402156723 0.000000000008 -1301.84402157 13 1.297511278596e+03 -4.910061697311e+03 1.390710392107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.33573 -0.00268 0.26268 0.00545 0.29928 -0.00356 -0.27506 -0.06588 0.00926 0.86529 0.29672 -0.05539 0.14515 0.54989 -0.58626 -0.70655 0.13961 0.40149 -0.28405 -0.88040 -0.38512 0.94289 0.00641 -0.01064 -1.60135 -0.90684 0.58269 -0.92347 -1.60861 0.06663 0.01835 -0.11301 0.51507 0.08633 0.00051 -0.00033 -0.02090 0.02298 0.00092 0.00797 0.02207 -0.09843 -0.00176 0.01271 -0.00320 -0.06749 -0.10277 0.00163 0.00256 0.00750 0.00397 0.04977 0.01222 0.00453 -0.01991 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97851 1.00689 1.09373 0.83128 1.79375 1.79137 1.80961 0.21120 0.21180 0.20932 0.64552 0.61078 0.83969 0.42989 0.38363 0.90440 0.74108 1.22729 0.97849 1.00699 1.09341 0.83629 1.78857 1.79659 1.80954 0.21201 0.21096 0.20933 0.57827 0.67891 0.83877 0.26701 0.53952 0.90307 1.15970 0.83034 0.88247 0.73166 1.06785 0.97685 0.89988 0.13534 -0.05135 0.30218 1.15974 0.83030 0.88590 0.74431 0.90452 1.13689 0.89213 -0.13759 0.28929 0.29632 1.15970 0.83034 0.88055 0.74211 1.09490 0.94534 0.90418 0.21423 -0.05312 0.31362 1.15952 0.83063 0.89949 0.50885 1.02518 0.96603 1.01132 -0.00538 0.21546 0.31151 1.16059 0.82947 0.96642 0.85972 0.90193 0.72109 1.00679 0.14493 0.14515 0.26126 1.17444 0.81416 0.77740 0.50826 0.87629 0.89555 0.76953 0.23968 0.04277 0.23740 1.17444 0.81417 0.77688 0.51135 0.89370 0.87740 0.77095 0.07845 0.21367 0.23982 1.17446 0.81417 0.78674 0.28586 0.90032 0.87391 0.77060 0.01277 0.09629 0.20626 1.17411 0.81440 0.74190 0.49130 0.77773 0.94282 0.95463 0.02763 0.15612 0.26187 1.17428 0.81433 0.72786 0.81348 0.77715 0.94793 0.96702 0.12808 0.21441 0.25995 1.17428 0.81432 0.72812 0.81423 0.86809 0.85498 0.96890 0.19212 0.14783 0.26263 0.49958 0.19789 0.50524 0.21387 0.50520 0.21378 0.50578 0.24699 0.50492 0.21085 0.50495 0.21104 0.50591 0.24945 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 N N N N N C C C C C C H H H H H H H 0.280271 0.283900 0.065079 -0.001806 -0.031846 0.077392 0.002647 -0.335483 -0.350818 0.078628 -0.342513 -0.824500 -0.825502 0.302526 0.280894 0.281016 0.247231 0.284233 0.284014 0.244638 0.00000 -3.29048448e-01 2.00115506e-01 2.35263861e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8364 0.5086 0.0598 0.9807 -82.8532 -87.4840 -91.3125 2.1666 -0.2585 0.2150 4.3634 -0.2674 -4.0960 2.1666 -0.2585 0.2150 -8.4705 -25.0998 -25.4071 -80.4836 -22.4275 -11.4049 -34.9038 -13.5964 -5.5323 -2.1505 -2916.0555 -1705.7194 -127.4997 145.9252 51.3162 114.4259 -46.0731 48.4250 -61.6664 -792.8782 -541.3780 -341.8277 -18.8051 8.5908 45.8913 0 -1301.8440216 6.786E-9 1.119E-4 3.2440556,-0.1988074,-3.0452483,1.610784,-0.1922069,0.159814 C01 [X(C6H7N5S2)] -0.3290484 0.2001155 0.0235264 @ -0.000121312 0.000057619 -0.000051190 0.000082560 0.000101503 0.000042441 0.000069274 -0.000077176 -0.000064892 -0.000092196 -0.000008029 -0.000054017 -0.000076636 0.000145430 -0.000212219 0.000095768 -0.000295994 0.000106566 -0.000119874 0.000186793 -0.000068152 -0.000059194 -0.000149188 0.000322105 0.000045343 0.000191702 -0.000119652 0.000065382 -0.000213724 0.000217373 0.000084080 0.000157389 -0.000055202 0.000200944 -0.000093162 -0.000048613 -0.000182294 -0.000176590 -0.000018815 -0.000015001 0.000017663 -0.000026334 -0.000016898 -0.000004956 0.000014652 -0.000041922 0.000000537 -0.000002784 -0.000021899 0.000077678 0.000016934 0.000017572 0.000040331 0.000008354 0.000014514 0.000046255 -0.000004674 0.000071789 -0.000004082 -0.000001880 206.2276999999999 AuxInfo=1/0/N:12,13,11,10,8,9,7,6,5,4,3,1,2/E:(1,2)(5,6)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.1,8.2,9.2,10.2,11.2/rA:20SSN2N2N2N2N1C3C3C3C3CCHHHHHHH/rB:;;;;;s6;s1s3s5;s2s3s4;s4s5;s6s10;s1;s2;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000035591 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7N5S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.2276999999999 0 1 AuxInfo=1/0/N:12,13,11,10,8,9,7,6,5,4,3,1,2/E:(1,2)(5,6)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.1,8.2,9.2,10.2,11.2/rA:20SSN2N2N2N2N1C3C3C3C3CCHHHHHHH/rB:;;;;;s6;s1s3s5;s2s3s4;s4s5;s6s10;s1;s2;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-428.inp" -scrdir="/scratch/" chk=000035591-Freq.chk nprocshared=4 mem=7GB #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 000035591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 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| 0.000341 0.000118 0.008660 0.003206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.918469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.9960216533 160 364 160 55 55 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 0 206.2276999999999 AuxInfo=1/0/N:12,13,11,10,8,9,7,6,5,4,3,1,2/E:(1,2)(5,6)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.1,8.2,9.2,10.2,11.2/rA:20SSN2N2N2N2N1C3C3C3C3CCHHHHHHH/rB:;;;;;s6;s1s3s5;s2s3s4;s4s5;s6s10;s1;s2;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.418556 0.000000 2.684050 2.745269 0.000000 4.541982 2.684118 2.432247 0.000000 2.746863 4.538208 2.429266 2.443571 0.000000 5.348570 6.295232 5.001270 3.617849 2.782309 0.000000 5.744275 7.404016 5.875923 4.746196 3.499107 1.178033 0.000000 1.807132 3.986990 1.370555 2.736158 1.359025 4.137146 4.837600 0.000000 3.942654 1.805746 1.364118 1.367717 2.733106 4.711488 5.756646 2.299688 0.000000 4.000073 3.949074 2.737998 1.371950 1.383428 2.408949 3.466080 2.307029 2.303617 0.000000 5.179545 5.077262 4.184694 2.397538 2.432840 1.326513 2.504504 3.640087 3.623218 1.446820 0.000000 1.882126 6.822516 4.124697 5.275402 2.906499 4.713075 4.726050 2.840232 5.127895 4.280432 5.025314 0.000000 5.135233 1.882580 2.895819 4.121236 5.255100 7.535106 8.544362 4.256537 2.837235 5.127325 6.457607 6.857743 0.000000 6.159944 5.152154 4.830388 2.639454 3.427713 2.078308 3.174393 4.520229 3.997321 2.216211 1.089809 6.108002 6.744650 0.000000 2.479611 6.909497 4.326152 5.162121 2.799773 4.259239 4.212880 3.020056 5.178562 4.079264 4.666602 1.098453 7.111915 5.738790 0.000000 2.479586 6.910571 4.325857 5.161275 2.796486 4.254839 4.208117 3.017907 5.178626 4.076611 4.663524 1.098462 7.112914 5.736743 1.799427 0.000000 2.417866 7.714143 4.975371 6.334118 3.998204 5.732893 5.625836 3.786376 6.085218 5.376419 6.114324 1.100896 7.552425 7.199779 1.812220 1.811992 0.000000 4.733821 2.479543 2.781831 4.319256 5.133061 7.535529 8.487622 4.048064 3.013156 5.172770 6.541004 6.485582 1.098303 6.922902 6.662452 6.901329 7.120095 0.000000 4.741754 2.479364 2.786962 4.320528 5.137211 7.537764 8.490613 4.053111 3.015747 5.174842 6.542553 6.493530 1.098342 6.923765 6.908498 6.670612 7.128269 1.797912 0.000000 6.210815 2.417442 3.987901 4.972867 6.315880 8.492282 9.536245 5.352897 3.783220 6.086345 7.356720 7.953063 1.100956 7.537208 8.204468 8.206436 8.628533 1.813407 1.813369 0.000000 C6H7N5S2 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 0 206.2276999999999 AuxInfo=1/0/N:12,13,11,10,8,9,7,6,5,4,3,1,2/E:(1,2)(5,6)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.1,8.2,9.2,10.2,11.2/rA:20SSN2N2N2N2N1C3C3C3C3CCHHHHHHH/rB:;;;;;s6;s1s3s5;s2s3s4;s4s5;s6s10;s1;s2;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.7729664 0.4287625 0.2767702 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= 5050 NPrTT= 25045 LenC2= 4507 LenP2D= 14610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.04D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1301.57888629288 -1300.83634967932 0.742536613557 -1301.43747761972 -0.601127940396 -1299.24484448574 2.192633133983 -1301.77054768957 -2.525703203833 -1301.74010665646 0.030441033107 -1301.79953030541 -0.059423648952 -1301.84330757753 -0.043777272112 -1301.84390236405 -0.000594786522 -1301.84406132346 -0.000158959415 -1301.84408347166 -0.000022148198 -1301.84408709967 -0.000003628003 -1301.84402648297 0.000060616697 -1301.84402648422 -0.000000001254 -1301.84402627392 0.000000210301 -1301.84402667466 -0.000000400736 -1301.84402684128 -0.000000166620 -1301.84402684480 -0.000000003525 -1301.84402684490 -0.000000000095 -1301.84402684495 -0.000000000056 -1301.84402684495 0.000000000005 -1301.84402684 21 1.297511245826e+03 -4.910061662109e+03 1.390710367785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046398. 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= 12880 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= 9.17D-15 1.59D-09 XBig12= 8.64D+02 1.55D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.17D-15 1.59D-09 XBig12= 7.38D+02 7.02D+00. 60 vectors produced by pass 2 Test12= 9.17D-15 1.59D-09 XBig12= 4.67D+00 3.07D-01. 60 vectors produced by pass 3 Test12= 9.17D-15 1.59D-09 XBig12= 5.22D-03 9.23D-03. 51 vectors produced by pass 4 Test12= 9.17D-15 1.59D-09 XBig12= 1.80D-06 1.39D-04. 14 vectors produced by pass 5 Test12= 9.17D-15 1.59D-09 XBig12= 1.86D-10 1.39D-06. 2 vectors produced by pass 6 Test12= 9.17D-15 1.59D-09 XBig12= 1.36D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.933 -2.283 159.195 -0.017 0.015 58.875 562.227 8.562 321.393 -0.010 0.078 89.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT721.100S Fri May 5 12:56:42 2017 -88.10964 -88.10751 -14.16625 -14.12170 -14.02249 -14.02118 -14.02081 -10.01427 -10.01258 -10.01220 -9.97458 -9.92769 -9.92422 -7.71085 -7.70870 -5.73404 -5.73186 -5.72837 -5.72618 -5.72075 -5.71865 -1.05609 -0.95944 -0.85464 -0.84901 -0.80776 -0.73724 -0.73275 -0.65597 -0.64162 -0.60571 -0.55851 -0.53601 -0.50383 -0.48641 -0.45956 -0.42901 -0.42184 -0.41317 -0.40420 -0.39032 -0.38891 -0.38280 -0.36811 -0.36010 -0.32546 -0.32454 -0.32157 -0.30388 -0.30158 -0.23066 -0.22759 -0.22230 -0.21798 -0.21623 -0.13147 -0.10428 -0.08030 -0.02422 -0.00786 -0.00423 0.01855 0.03943 0.05761 0.08618 0.11066 0.11523 0.12876 0.15078 0.15746 0.15859 0.16242 0.16392 0.18035 0.19696 0.20667 0.22466 0.24486 0.24560 0.25327 0.25553 0.26025 0.27332 0.27741 0.29603 0.31030 0.32117 0.32758 0.34134 0.35917 0.36612 0.38410 0.39103 0.39977 0.41488 0.42920 0.43341 0.45570 0.46723 0.48322 0.51634 0.51899 0.53318 0.54112 0.55559 0.56059 0.58348 0.59257 0.60854 0.61555 0.63309 0.65106 0.65898 0.69440 0.70239 0.72667 0.75835 0.78141 0.81513 0.82873 0.86121 0.89761 0.90843 0.92734 0.94454 0.99844 1.00575 1.06442 1.06746 1.08033 1.09094 1.10762 1.17427 1.19725 1.29786 1.32451 1.33817 1.44199 1.48448 5.10123 5.11039 5.11172 5.11913 5.17945 5.18921 7.38055 7.47904 22.36454 22.42214 22.44051 22.53895 22.54628 22.58083 31.20681 31.46542 31.48309 31.52851 31.54715 191.62790 191.74572 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 N N N N N C C C C C C H H H H H H H 0.280252 0.283853 0.065139 -0.001670 -0.031600 0.077341 0.002680 -0.335523 -0.350883 0.078338 -0.342482 -0.824551 -0.825465 0.302533 0.280900 0.281027 0.247246 0.284220 0.284010 0.244635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S N N N N N C C C C C C 0.280252 0.283853 0.065139 -0.001670 -0.031600 0.077341 0.002680 -0.335523 -0.350883 0.078338 -0.039948 -0.015378 -0.012600 0.00000 3.66003915e-01 1.23145597e-01 -8.07727536e-04 2.41933016e+02 -2.28331045e+00 1.59195061e+02 -1.65287192e-02 1.46012456e-02 5.88748103e+01 -0.0020 -0.0018 0.0023 3.3871 8.2185 8.5112 54.8154 68.4810 83.8673 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 54.8142 68.4804 83.8666 91.6413 110.4948 115.0213 125.8810 154.8454 165.0899 184.3214 207.7587 246.9489 286.4975 374.2711 425.2405 453.9554 490.5152 504.9656 575.4086 617.3170 653.9384 658.1429 693.3348 693.4539 800.1886 803.8037 888.5114 925.3286 979.9875 980.7176 994.6301 997.0520 1144.6075 1187.6271 1208.5120 1216.2226 1274.5997 1346.0879 1347.2668 1407.9507 1417.5872 1435.2466 1436.8921 1450.1053 1451.0751 1483.0949 2060.4666 3026.9647 3027.9446 3151.6728 3152.8370 3159.3460 3162.1679 3203.9342 4.8524 3.2587 8.8744 3.3664 1.1795 1.1629 4.3381 5.3860 9.3759 4.0998 6.6009 5.5367 5.6495 13.8128 11.3687 12.1335 8.1751 7.5424 1.7110 11.5838 7.3870 7.3663 5.0152 6.1219 13.0105 10.4922 12.7376 5.4615 1.1808 1.1807 1.2721 1.3314 2.5491 11.2691 7.7879 7.9919 2.4286 1.1783 1.1643 7.9962 6.7079 1.0519 1.0519 1.0663 1.0949 7.2460 13.3796 1.0282 1.0283 1.1041 1.1041 1.1058 1.1057 1.0903 0.0086 0.0090 0.0368 0.0167 0.0085 0.0091 0.0405 0.0761 0.1506 0.0821 0.1679 0.1989 0.2732 1.1400 1.2112 1.4732 1.1589 1.1331 0.3338 2.6009 1.8612 1.8799 1.4204 1.7345 4.9083 3.9941 5.9247 2.7552 0.6681 0.6691 0.7414 0.7798 1.9676 9.3649 6.7015 6.9651 2.3247 1.2579 1.2452 9.3391 7.9421 1.2766 1.2797 1.3211 1.3584 9.3904 33.4677 5.5508 5.5546 6.4618 6.4666 6.5028 6.5143 6.5939 0.3187 4.2477 0.8743 1.5766 1.1796 0.0195 2.6137 0.8252 0.6433 0.0923 2.6124 2.5320 6.1803 0.3016 1.6634 0.0056 4.6705 0.0024 36.3034 0.3110 0.6766 0.6459 27.7966 32.1893 108.6957 15.7660 0.9664 11.8358 3.4100 11.5707 2.1643 3.2871 2.0396 135.4889 137.1314 101.4470 93.9393 34.5293 16.1101 677.0784 501.7616 13.4756 17.1600 36.4442 35.5387 648.9619 482.4770 16.3450 17.5633 8.4804 10.1703 9.8401 8.7082 13.4608 16 16 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 0.32 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 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