Gaussian 16 GINC-GATCHAN85 AARTIGAS OPT ES64L-G16RevA.03 6-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 42 42 188 (5D, 7F) def2SVP 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] C1[X(C8H6N2S)] RB3LYP def2SVP FOpt #P B3LYP/def2svp opt freq=noraman Integral(Grid=Ultrafine) EmpiricalDispersion=GD3BJ 156.164 0 1 AuxInfo=1/0/N:1;2;3;5;6;9;12;14;13;17;16;4;7;8;10;11;15/rA:17nC0C0C0H0C0C0H0H0C0H0H0C0N0C0H0S0N0/rB:;;;;;;;;;;;;;;;;/rC:-1.817,.3572,1.4461;-3.1559,.2885,1.0615;-.8145,-.2192,.6484;-3.9224,.7419,1.6947;-3.5174,-.3571,-.1237;-1.1831,-.8545,-.5513;-4.5666,-.4148,-.4211;-.4137,-1.2869,-1.1946;-2.5229,-.9256,-.9275;-2.792,-1.4254,-1.8614;-1.5426,.8609,2.3766;.585,-.1551,1.0881;1.8726,1.4677,-1.9945;1.5984,-.7311,.4883;.7929,.383,2.0047;2.8158,-1.4231,-.2323;2.7014,1.9796,-2.5055; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1547426.1.llarga3d.q/Gau-62550.inp" -scrdir="/sgetmp/1547426.1.llarga3d.q/" chk=int_3_from_ts_bis.chk nproc=16 mem=44GB #P B3LYP/def2svp opt freq=noraman Integral(Grid=Ultrafine) EmpiricalDi 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 OPT 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 1 12 12 1 1 12 1 1 12 14 12 1 32 14 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 31.9720718 14.0030740 0 0 0 1 0 0 1 1 0 1 1 0 2 0 1 0 2 -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 /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 5 5 6 6 9 12 12 13 13 14 2 3 11 4 5 6 12 7 9 8 9 10 14 15 14 17 16 1.3948 1.4048 1.0931 1.0927 1.3972 1.4067 1.4684 1.0921 1.3995 1.0921 1.3934 1.0928 1.311 1.0829 3.3278 1.1 1.5748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 6 2 2 7 3 3 8 5 5 6 3 3 14 14 12 13 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 9 9 9 12 12 12 13 14 14 3 11 11 4 5 5 6 12 12 7 9 9 8 9 9 6 10 10 14 15 15 17 13 16 120.5459 119.8915 119.5625 119.5501 120.3321 120.1177 118.858 119.4842 121.6559 120.2652 119.4155 120.3191 119.7743 120.3492 119.8746 120.4926 120.1062 119.4003 125.4914 117.2632 117.2057 135.733 96.5882 83.4118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 12 12 14 14 16 16 13 13 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 3 11 11 2 2 11 11 1 1 4 4 1 1 12 12 1 1 6 6 2 2 7 7 3 3 8 8 3 15 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 12 12 13 13 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 12 12 12 12 9 9 9 9 9 9 9 9 14 14 14 14 4 5 4 5 6 12 6 12 7 9 7 9 8 9 8 9 14 15 14 15 6 10 6 10 5 10 5 10 13 13 12 16 179.966 0.0656 0.1157 -179.7847 0.6513 -178.8579 -179.498 0.9929 179.6789 -0.492 -0.2209 179.6081 178.5561 -0.9485 -1.9459 178.5496 174.9249 -2.709 -4.57 177.796 0.1932 -179.4503 -179.9779 0.3786 0.5335 -179.8205 -178.9706 0.6754 76.9486 -105.4162 137.1471 -42.8529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 199 A 188 A 329 199 555.6105057243 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 51 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00127 0.00279 0.00396 0.00702 0.01853 0.02022 0.02049 0.02083 0.02118 0.02135 0.02149 0.02171 0.02291 0.02407 0.02983 0.06281 0.07961 0.10818 0.15842 0.15996 0.15999 0.16008 0.16019 0.18509 0.21988 0.22048 0.23078 0.24483 0.32308 0.34467 0.34495 0.34500 0.34577 0.35002 0.37689 0.41688 0.42132 0.45126 0.45361 0.46111 0.46849 0.59856 0.65437 1.80162 -7.22225240e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.63673 2.65900 2.06535 2.06501 2.64041 2.66292 2.77418 2.06410 2.64520 2.06422 2.63198 2.06500 2.49914 2.07246 6.51931 2.07959 2.94987 2.10740 2.09282 2.08296 2.08726 2.09984 2.09609 2.06767 2.08381 2.13168 2.09995 2.08406 2.09918 2.08770 2.10461 2.09087 2.10278 2.09459 2.08581 2.19585 2.05681 2.03045 1.40732 1.58421 1.53778 3.12199 3.14766 -3.14073 0.00007 -0.00175 3.13905 -0.00185 3.13153 -3.14084 -0.00746 -3.14086 0.00098 -0.00006 -3.14141 3.14108 0.00262 0.00792 -3.13053 -3.10510 0.02295 0.02798 -3.12716 -0.00021 3.14131 -3.14156 -0.00003 -0.00161 3.14004 -3.14006 0.00159 0.99246 -2.13577 0.89831 -2.24935 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00009 -0.00012 0.00014 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00025 0.00026 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00006 -0.00001 0.00008 0.00001 0.00001 -0.00007 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00018 -0.00007 -0.00017 -0.00006 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 -0.00008 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00026 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00001 0.00005 -0.00009 -0.00011 0.00007 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00019 -0.00009 -0.00018 -0.00009 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00004 -0.00006 0.00027 0.00026 2.63673 2.65901 2.06535 2.06501 2.64042 2.66292 2.77418 2.06410 2.64520 2.06422 2.63198 2.06500 2.49914 2.07244 6.51958 2.07959 2.94987 2.10741 2.09281 2.08296 2.08726 2.09984 2.09609 2.06766 2.08379 2.13170 2.09995 2.08405 2.09918 2.08770 2.10461 2.09087 2.10279 2.09459 2.08581 2.19581 2.05680 2.03051 1.40723 1.58410 1.53786 3.12196 3.14767 -3.14074 0.00006 -0.00174 3.13906 -0.00183 3.13157 -3.14084 -0.00745 -3.14085 0.00098 -0.00006 -3.14141 3.14105 0.00260 0.00789 -3.13055 -3.10529 0.02286 0.02779 -3.12725 -0.00020 3.14132 -3.14155 -0.00003 -0.00162 3.14005 -3.14005 0.00161 0.99250 -2.13582 0.89858 -2.24909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000419 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.885460e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 5 5 6 6 9 12 12 13 13 14 2 3 11 4 5 6 12 7 9 8 9 10 14 15 14 17 16 1.3953 1.4071 1.0929 1.0928 1.3972 1.4092 1.468 1.0923 1.3998 1.0923 1.3928 1.0928 1.3225 1.0967 3.4499 1.1005 1.561 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 1 4 1 1 6 2 2 7 3 3 8 5 5 6 3 3 14 14 12 13 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 9 9 9 12 12 12 13 14 14 3 11 11 4 5 5 6 12 12 7 9 9 8 9 9 6 10 10 14 15 15 17 13 16 120.7453 119.9095 119.345 119.591 120.3121 120.0969 118.4688 119.3934 122.136 120.3181 119.4076 120.2743 119.6161 120.5855 119.7981 120.4805 120.0111 119.5083 125.813 117.8463 116.3365 80.6333 90.7685 88.1086 -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 A25 12 14 16 13 -1 178.877 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 11 11 2 2 11 11 1 1 4 4 1 1 12 12 1 1 6 6 2 2 7 7 3 3 8 8 3 15 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 12 12 13 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 12 12 12 12 9 9 9 9 9 9 9 9 14 14 14 4 5 4 5 6 12 6 12 7 9 7 9 8 9 8 9 14 15 14 15 6 10 6 10 5 10 5 10 13 13 12 -179.9505 0.0042 -0.1004 179.8543 -0.1062 179.4237 -179.9571 -0.4272 -179.958 0.0561 -0.0035 -179.9894 179.9704 0.1501 0.4541 -179.3663 -177.9091 1.3149 1.6029 -179.1731 -0.0122 179.9841 -179.9981 -0.0018 -0.0924 179.9113 -179.9124 0.0913 56.864 -122.3703 51.4693 -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 Grimme-D3(BJ) -0.0333303364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:1;2;3;5;6;9;12;14;13;17;16;4;7;8;10;11;15/rA:17nC0C0C0H0C0C0H0H0C0H0H0C0N0C0H0S0N0/rB:;;;;;;;;;;;;;;;;/rC:-1.817,.3572,1.4461;-3.1559,.2885,1.0615;-.8145,-.2192,.6484;-3.9224,.7419,1.6947;-3.5174,-.3571,-.1237;-1.1831,-.8545,-.5513;-4.5666,-.4148,-.4211;-.4137,-1.2868,-1.1946;-2.5229,-.9256,-.9276;-2.792,-1.4254,-1.8614;-1.5426,.8609,2.3766;.585,-.1551,1.0881;1.8726,1.4677,-1.9945;1.5984,-.7311,.4883;.7929,.383,2.0047;2.8158,-1.4231,-.2323;2.7014,1.9796,-2.5055; 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1.4916177 0.5628055 0.4991924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:1;2;3;5;6;9;12;14;13;17;16;4;7;8;10;11;15/rA:17nC0C0C0H0C0C0H0H0C0H0H0C0N0C0H0S0N0/rB:;;;;;;;;;;;;;;;;/rC:-1.6962,.4397,1.3553;-3.0067,.468,.877;-.6886,-.2463,.6525;-3.7742,1.0072,1.4376;-3.3378,-.1875,-.3117;-1.0341,-.9057,-.544;-4.3635,-.1649,-.6866;-.2665,-1.4436,-1.105;-2.3433,-.874,-1.0181;-2.5914,-1.3903,-1.9487;-1.444,.9567,2.2846;.6829,-.2462,1.1761;1.2174,1.0342,-2.266;1.7305,-.8134,.6019;.8704,.278,2.121;2.9563,-1.4731,-.1044;1.2073,1.8475,-1.5248; 0.000000 1.395299 0.000000 1.407082 2.436002 0.000000 2.155646 1.092757 3.421788 0.000000 2.422210 1.397247 2.819837 2.162809 0.000000 2.419903 2.792390 1.409158 3.885133 2.424268 0.000000 3.413077 2.164762 3.912111 2.496608 1.092275 3.413843 0.000000 3.412320 3.884716 2.168021 4.977465 3.411778 1.092340 4.312293 0.000000 2.788827 2.415035 2.433692 3.408351 1.399780 1.392783 2.166577 2.155261 0.000000 3.881567 3.407366 3.419857 4.314384 2.164166 2.152496 2.497001 2.473854 1.092751 0.000000 1.092934 2.159203 2.163719 2.479882 3.411234 3.411393 4.313843 4.317080 3.881758 4.974499 0.000000 2.482468 3.769917 1.468033 4.637331 4.287539 2.518262 5.379786 2.745614 3.790304 4.668425 2.683144 0.000000 4.685790 5.295472 3.713497 6.215610 5.105098 3.434775 5.922745 3.112781 4.228133 4.526104 5.272310 3.711195 0.000000 3.725626 4.915119 2.485186 5.857870 5.187889 2.994057 6.262388 2.701554 4.384491 5.051431 4.005270 1.322488 3.449872 0.000000 2.683282 4.076194 2.204975 4.750905 4.883013 3.482869 5.955862 3.829261 4.637766 5.597282 2.417406 1.096696 4.465204 2.058787 0.000000 5.237923 6.347315 3.919617 7.336874 6.427449 4.054437 7.458578 3.374682 5.411078 5.846835 5.565447 2.883341 3.739367 1.561004 3.517083 0.000000 4.325178 5.042723 3.566345 5.856374 5.125503 3.683178 5.982120 3.630381 4.502216 5.009272 4.725914 3.457316 1.100469 3.446285 3.983531 4.012872 0.000000 C8H6N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:1;2;3;5;6;9;12;14;13;17;16;4;7;8;10;11;15/rA:17nC0C0C0H0C0C0H0H0C0H0H0C0N0C0H0S0N0/rB:;;;;;;;;;;;;;;;;/rC:1.8426,-.886,-1.0324;3.0908,-.4413,-.5952;.6874,-.6574,-.2622;3.9755,-.6283,-1.2088;3.2113,.24,.6187;.8207,.0287,.9614;4.1883,.5887,.9606;-.0639,.2167,1.574;2.0686,.4715,1.3933;2.1515,1.0031,2.3444;1.7556,-1.4161,-1.9841;-.6127,-1.127,-.7565;-1.3119,2.4706,-.1729;-1.7787,-.9475,-.1588;-.6334,-1.6658,-1.7116;-3.1459,-.7059,.5547;-1.1194,2.2592,-1.2355; 1.4916177 0.5628055 0.4991924 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 17 MxSgA2= 17. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 17 MxSgA2= 17. 1 2.86630804e-01 6.74992809e-03 -1.92577174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 1 6 6 1 1 6 1 1 6 7 6 1 16 7 -0.001071687 0.000386939 0.000306802 -0.000726484 0.000153383 0.000181402 0.002197491 -0.000143296 -0.000309888 -0.000137136 -0.000056377 -0.000032849 -0.000069439 0.000074914 0.000164696 -0.002653256 -0.000029916 -0.001124947 -0.000120581 0.000027205 -0.000154080 0.000194626 -0.000468824 0.000376597 0.000745221 0.000097286 -0.000734928 -0.000297963 0.000011723 0.000031625 0.000165570 -0.000190994 -0.000032297 -0.011836938 -0.000065778 -0.001751353 -0.001417620 -0.000624797 0.000294625 0.020476696 -0.009725802 -0.009726666 0.002935337 0.004894010 0.007736040 -0.009375795 0.005217087 0.005026707 0.000991958 0.000443238 -0.000251486 0.020476696 0.004439577 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -815.760231458583 -815.760235557294 -0.000004098711 -815.760235624655 -0.000000067361 -815.760235625173 -0.000000000518 -815.760235626890 -0.000000001717 -815.760235627167 -0.000000000277 -815.760235627166 0.000000000001 -815.760235627 7 8.104838601951e+02 -3.058808629595e+03 8.605193651266e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5905495513 LenY= 5905455471 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT6191.800S Wed May 6 13:04:28 2026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C H C C H H C H H C N C H S N -0.031377 0.026330 0.088332 -0.016093 0.018214 -0.014358 -0.016153 -0.024064 0.026729 -0.016466 -0.027735 -0.193124 0.005225 0.191597 0.029907 -0.041265 -0.005699 -0.00000 -88.86937 -14.42502 -14.42346 -10.26895 -10.21309 -10.21037 -10.19576 -10.19552 -10.19538 -10.19420 -10.19292 -7.96524 -5.93268 -5.93130 -5.92522 -1.10930 -0.86131 -0.83047 -0.77421 -0.74328 -0.71052 -0.61186 -0.60157 -0.53679 -0.53398 -0.50474 -0.47165 -0.46159 -0.46002 -0.45374 -0.43452 -0.43013 -0.42452 -0.42290 -0.38956 -0.36247 -0.35812 -0.35020 -0.32675 -0.28411 -0.26118 -0.21146 -0.08780 -0.04133 -0.01920 -0.01693 -0.01061 0.04647 0.06281 0.08172 0.10311 0.11462 0.13251 0.13865 0.15464 0.15605 0.22987 0.26204 0.27690 0.29433 0.30498 0.30629 0.32853 0.36786 0.38664 0.40201 0.42065 0.42823 0.44741 0.46595 0.47667 0.47705 0.48655 0.49322 0.51264 0.51971 0.52726 0.54005 0.55767 0.57800 0.58194 0.60306 0.61147 0.62128 0.63377 0.63803 0.64336 0.64703 0.64922 0.65698 0.66637 0.67056 0.67753 0.68510 0.70536 0.71246 0.72269 0.73541 0.74606 0.76561 0.78001 0.79133 0.79866 0.80931 0.82201 0.83942 0.86132 0.87888 0.91721 0.92707 0.95948 1.04814 1.06646 1.08443 1.11827 1.16086 1.20392 1.23614 1.24393 1.24604 1.26447 1.27659 1.29800 1.30388 1.31745 1.43152 1.51361 1.59909 1.63660 1.65382 1.65839 1.67228 1.71311 1.73274 1.73818 1.74886 1.75289 1.76747 1.78117 1.82300 1.82426 1.83654 1.85602 1.85857 1.86508 1.86920 1.89069 1.93851 1.94448 1.97609 1.98319 2.00805 2.09117 2.10015 2.12615 2.13504 2.14589 2.18828 2.24587 2.25389 2.30458 2.33720 2.33871 2.34071 2.35987 2.36397 2.39887 2.46216 2.57734 2.59026 2.59885 2.65183 2.66840 2.70481 2.71599 2.72700 2.76676 2.85664 2.87603 2.89845 3.03851 3.06469 3.07529 3.09637 3.13807 3.32335 3.42534 3.62486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C H C C H H C H H C N C H S N -0.029558 0.027024 0.087904 -0.015504 0.017378 -0.023454 -0.015681 -0.022072 0.027098 -0.015655 -0.027332 -0.191272 -0.002011 0.171807 0.037415 -0.031171 0.005084 -0.00000 2.25891961e-01 -7.19377021e-02 -1.64292236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5742 -0.1828 -0.4176 0.7331 -65.7112 -71.1027 -67.1166 0.8811 -0.0530 4.3941 2.2656 -3.1259 0.8603 0.8811 -0.0530 4.3941 2.7014 14.0121 0.6128 -6.2706 6.0402 -1.3111 -0.6208 -0.7987 -7.1152 4.4309 -1962.2182 -612.8297 -377.4200 6.0004 -14.5547 -9.7874 -6.1257 -3.8596 17.8343 -465.0633 -398.9449 -163.7418 18.1680 6.8764 1.9654 (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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -815.7602356 9.967E-9 2.921E-6 1.6801444,-2.902214,1.2220696,-0.7177105,0.8782446,2.7876402 C01 [X(C8H6N2S1)] -0.194322 0.1315683 0.1676988 -0.000005435 0.000002855 -0.000001419 0.000002494 -0.000000004 0.000003070 0.000007745 -0.000004809 -0.000002997 -0.000000088 0.000000017 -0.000000241 -0.000000160 -0.000001928 -0.000002424 -0.000001609 0.000000751 0.000001544 0.000000336 -0.000000329 -0.000000498 0.000000913 0.000000169 -0.000000809 -0.000000614 0.000001528 0.000000654 0.000000108 -0.000000478 0.000000070 -0.000000005 -0.000000045 0.000000267 0.000000658 0.000008058 0.000005368 -0.000000049 -0.000006136 -0.000005429 -0.000001015 -0.000004294 0.000000010 -0.000002283 -0.000002208 -0.000002935 -0.000001005 0.000001073 0.000000123 0.000000009 0.000005778 0.000005644 156.164 AuxInfo=1/0/N:1;2;3;5;6;9;12;14;13;17;16;4;7;8;10;11;15/rA:17nC0C0C0H0C0C0H0H0C0H0H0C0N0C0H0S0N0/rB:;;;;;;;;;;;;;;;;/rC:-1.6962,.4397,1.3553;-3.0067,.468,.877;-.6886,-.2463,.6525;-3.7742,1.0072,1.4376;-3.3378,-.1875,-.3117;-1.0341,-.9057,-.544;-4.3635,-.1649,-.6866;-.2665,-1.4436,-1.105;-2.3433,-.874,-1.0181;-2.5914,-1.3903,-1.9487;-1.444,.9567,2.2846;.6829,-.2462,1.1761;1.2174,1.0342,-2.266;1.7305,-.8134,.6019;.8704,.278,2.121;2.9563,-1.4731,-.1044;1.2073,1.8475,-1.5248; Gaussian 16 GINC-GATCHAN85 AARTIGAS OPT ES64L-G16RevA.03 45 C1[X(C8H6N2S)] RB3LYP def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:1;2;3;5;6;9;12;14;13;17;16;4;7;8;10;11;15/rA:17nC0C0C0H0C0C0H0H0C0H0H0C0N0C0H0S0N0/rB:;;;;;;;;;;;;;;;;/rC:-1.6962,.4397,1.3553;-3.0067,.468,.877;-.6886,-.2463,.6525;-3.7742,1.0072,1.4376;-3.3378,-.1875,-.3117;-1.0341,-.9057,-.544;-4.3635,-.1649,-.6866;-.2665,-1.4436,-1.105;-2.3433,-.874,-1.0181;-2.5914,-1.3903,-1.9487;-1.444,.9567,2.2846;.6829,-.2462,1.1761;1.2174,1.0342,-2.266;1.7305,-.8134,.6019;.8704,.278,2.121;2.9563,-1.4731,-.1044;1.2073,1.8475,-1.5248; OPT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 1 12 12 1 1 12 1 1 12 14 12 1 32 14 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 31.9720718 14.0030740 0 0 0 1 0 0 1 1 0 1 1 0 2 0 1 0 2 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 13.6000000 4.5500000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "int_3_from_ts_bis.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 5 5 6 6 9 12 12 13 13 14 2 3 11 4 5 6 12 7 9 8 9 10 14 15 14 17 16 1.3953 1.4071 1.0929 1.0928 1.3972 1.4092 1.468 1.0923 1.3998 1.0923 1.3928 1.0928 1.3225 1.0967 3.4499 1.1005 1.561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 1 4 1 1 6 2 2 7 3 3 8 5 5 6 3 3 14 14 12 13 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 9 9 9 12 12 12 13 14 14 3 11 11 4 5 5 6 12 12 7 9 9 8 9 9 6 10 10 14 15 15 17 13 16 120.7453 119.9095 119.345 119.591 120.3121 120.0969 118.4688 119.3934 122.136 120.3181 119.4076 120.2743 119.6161 120.5855 119.7981 120.4805 120.0111 119.5083 125.813 117.8463 116.3365 80.6333 90.7685 88.1086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 12 12 14 14 16 16 13 13 -1 -2 178.877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3478 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 3 11 11 2 2 11 11 1 1 4 4 1 1 12 12 1 1 6 6 2 2 7 7 3 3 8 8 3 15 17 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 12 12 13 13 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 12 12 12 12 9 9 9 9 9 9 9 9 14 14 14 14 4 5 4 5 6 12 6 12 7 9 7 9 8 9 8 9 14 15 14 15 6 10 6 10 5 10 5 10 13 13 12 16 -179.9505 0.0042 -0.1004 179.8543 -0.1062 179.4237 -179.9571 -0.4272 -179.958 0.0561 -0.0035 -179.9894 179.9704 0.1501 0.4541 -179.3663 -177.9091 1.3149 1.6029 -179.1731 -0.0122 179.9841 -179.9981 -0.0018 -0.0924 179.9113 -179.9124 0.0913 56.864 -122.3703 51.4693 -128.8785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00037 0.00172 0.00346 0.00608 0.00743 0.01669 0.01778 0.01868 0.02032 0.02313 0.02367 0.02504 0.02679 0.02912 0.03007 0.03065 0.06870 0.07939 0.10309 0.10798 0.11376 0.11753 0.12131 0.12565 0.13698 0.18900 0.19249 0.19483 0.20558 0.30281 0.33769 0.35069 0.35607 0.35810 0.35839 0.36012 0.36142 0.42110 0.42912 0.47117 0.47543 0.51467 0.51909 0.63365 1.64003 Angle between quadratic step and forces= 77.35 degrees. 1 2 0.00012923 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.63673 2.65900 2.06535 2.06501 2.64041 2.66292 2.77418 2.06410 2.64520 2.06422 2.63198 2.06500 2.49914 2.07246 6.51931 2.07959 2.94987 2.10740 2.09282 2.08296 2.08726 2.09984 2.09609 2.06767 2.08381 2.13168 2.09995 2.08406 2.09918 2.08770 2.10461 2.09087 2.10278 2.09459 2.08581 2.19585 2.05681 2.03045 1.40732 1.58421 1.53778 3.12199 3.14766 -3.14073 0.00007 -0.00175 3.13905 -0.00185 3.13153 -3.14084 -0.00746 -3.14086 0.00098 -0.00006 -3.14141 3.14108 0.00262 0.00792 -3.13053 -3.10510 0.02295 0.02798 -3.12716 -0.00021 3.14131 -3.14156 -0.00003 -0.00161 3.14004 -3.14006 0.00159 0.99246 -2.13577 0.89831 -2.24935 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00017 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00000 0.00004 -0.00013 -0.00008 0.00004 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00005 -0.00003 -0.00021 -0.00011 -0.00020 -0.00010 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00006 -0.00003 0.00030 0.00029 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00017 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00000 0.00004 -0.00013 -0.00008 0.00004 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00005 -0.00003 -0.00021 -0.00011 -0.00020 -0.00010 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00006 -0.00003 0.00030 0.00029 2.63672 2.65901 2.06535 2.06501 2.64042 2.66292 2.77417 2.06410 2.64520 2.06423 2.63198 2.06500 2.49914 2.07244 6.51949 2.07959 2.94987 2.10741 2.09282 2.08296 2.08726 2.09984 2.09609 2.06766 2.08380 2.13169 2.09995 2.08405 2.09918 2.08770 2.10462 2.09087 2.10279 2.09459 2.08581 2.19581 2.05681 2.03050 1.40719 1.58413 1.53783 3.12196 3.14767 -3.14075 0.00005 -0.00174 3.13906 -0.00182 3.13158 -3.14084 -0.00744 -3.14086 0.00098 -0.00006 -3.14142 3.14104 0.00260 0.00788 -3.13056 -3.10531 0.02284 0.02778 -3.12726 -0.00020 3.14132 -3.14155 -0.00003 -0.00162 3.14005 -3.14005 0.00161 0.99253 -2.13580 0.89861 -2.24907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000570 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.107006e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 5 5 6 6 9 12 12 13 13 14 2 3 11 4 5 6 12 7 9 8 9 10 14 15 14 17 16 1.3953 1.4071 1.0929 1.0928 1.3972 1.4092 1.468 1.0923 1.3998 1.0923 1.3928 1.0928 1.3225 1.0967 3.4499 1.1005 1.561 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 1 4 1 1 6 2 2 7 3 3 8 5 5 6 3 3 14 14 12 13 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 9 9 9 12 12 12 13 14 14 3 11 11 4 5 5 6 12 12 7 9 9 8 9 9 6 10 10 14 15 15 17 13 16 120.7453 119.9095 119.345 119.591 120.3121 120.0969 118.4688 119.3934 122.136 120.3181 119.4076 120.2743 119.6161 120.5855 119.7981 120.4805 120.0111 119.5083 125.813 117.8463 116.3365 80.6333 90.7685 88.1086 -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 A25 12 14 16 13 -1 178.877 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 3 11 11 2 2 11 11 1 1 4 4 1 1 12 12 1 1 6 6 2 2 7 7 3 3 8 8 3 15 17 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 12 12 13 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 12 12 12 12 9 9 9 9 9 9 9 9 14 14 14 4 5 4 5 6 12 6 12 7 9 7 9 8 9 8 9 14 15 14 15 6 10 6 10 5 10 5 10 13 13 12 -179.9505 0.0042 -0.1004 179.8543 -0.1062 179.4237 -179.9571 -0.4272 -179.958 0.0561 -0.0035 -179.9894 179.9704 0.1501 0.4541 -179.3663 -177.9091 1.3149 1.6029 -179.1731 -0.0122 179.9841 -179.9981 -0.0018 -0.0924 179.9113 -179.9124 0.0913 56.864 -122.3703 51.4693 -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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 199 A 188 A 188 329 199 42 42 572.0803033893 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0351347436 0.000000 1.395299 0.000000 1.407082 2.436002 0.000000 2.155646 1.092757 3.421788 0.000000 2.422210 1.397247 2.819837 2.162809 0.000000 2.419903 2.792390 1.409158 3.885133 2.424268 0.000000 3.413077 2.164762 3.912111 2.496608 1.092275 3.413843 0.000000 3.412320 3.884716 2.168021 4.977465 3.411778 1.092340 4.312293 0.000000 2.788827 2.415035 2.433692 3.408351 1.399780 1.392783 2.166577 2.155261 0.000000 3.881567 3.407366 3.419857 4.314384 2.164166 2.152496 2.497001 2.473854 1.092751 0.000000 1.092934 2.159203 2.163719 2.479882 3.411234 3.411393 4.313843 4.317080 3.881758 4.974499 0.000000 2.482468 3.769917 1.468033 4.637331 4.287539 2.518262 5.379786 2.745614 3.790304 4.668425 2.683144 0.000000 4.685790 5.295472 3.713497 6.215610 5.105098 3.434775 5.922745 3.112781 4.228133 4.526104 5.272310 3.711195 0.000000 3.725626 4.915119 2.485186 5.857870 5.187889 2.994057 6.262388 2.701554 4.384491 5.051431 4.005270 1.322488 3.449872 0.000000 2.683282 4.076194 2.204975 4.750905 4.883013 3.482869 5.955862 3.829261 4.637766 5.597282 2.417406 1.096696 4.465204 2.058787 0.000000 5.237923 6.347315 3.919617 7.336874 6.427449 4.054437 7.458578 3.374682 5.411078 5.846835 5.565447 2.883341 3.739367 1.561004 3.517083 0.000000 4.325178 5.042723 3.566345 5.856374 5.125503 3.683178 5.982120 3.630381 4.502216 5.009272 4.725914 3.457316 1.100469 3.446285 3.983531 4.012872 0.000000 C8H6N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:1;2;3;5;6;9;12;14;13;17;16;4;7;8;10;11;15/rA:17nC0C0C0H0C0C0H0H0C0H0H0C0N0C0H0S0N0/rB:;;;;;;;;;;;;;;;;/rC:1.8426,-.886,-1.0324;3.0908,-.4413,-.5952;.6874,-.6574,-.2622;3.9755,-.6283,-1.2088;3.2113,.24,.6187;.8207,.0287,.9614;4.1883,.5887,.9606;-.0639,.2167,1.574;2.0686,.4715,1.3933;2.1515,1.0031,2.3444;1.7556,-1.4161,-1.9841;-.6127,-1.127,-.7565;-1.3119,2.4706,-.1729;-1.7787,-.9475,-.1588;-.6334,-1.6658,-1.7116;-3.1459,-.7059,.5547;-1.1194,2.2592,-1.2355; 1.4916177 0.5628055 0.4991924 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -815.760235627176 -815.760235627 1 8.104838599777e+02 -3.058808630474e+03 8.605193662235e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5905495513 LenY= 5905455471 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5046 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=174191766. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5905580032 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.14D-14 1.85D-09 XBig12= 3.35D+02 1.37D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.14D-14 1.85D-09 XBig12= 5.02D+01 1.87D+00. 51 vectors produced by pass 2 Test12= 1.14D-14 1.85D-09 XBig12= 8.83D-01 2.53D-01. 51 vectors produced by pass 3 Test12= 1.14D-14 1.85D-09 XBig12= 3.38D-03 1.66D-02. 51 vectors produced by pass 4 Test12= 1.14D-14 1.85D-09 XBig12= 9.40D-06 4.54D-04. 45 vectors produced by pass 5 Test12= 1.14D-14 1.85D-09 XBig12= 1.38D-08 1.37D-05. 8 vectors produced by pass 6 Test12= 1.14D-14 1.85D-09 XBig12= 1.21D-11 3.97D-07. 3 vectors produced by pass 7 Test12= 1.14D-14 1.85D-09 XBig12= 1.09D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 311 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.728 9.457 65.856 -15.427 20.537 94.962 316.875 7.843 103.032 -49.541 44.420 179.319 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT636.900S Wed May 6 13:05:08 2026 -88.86937 -14.42502 -14.42346 -10.26895 -10.21309 -10.21037 -10.19575 -10.19552 -10.19538 -10.19420 -10.19292 -7.96524 -5.93268 -5.93130 -5.92522 -1.10930 -0.86131 -0.83047 -0.77421 -0.74328 -0.71052 -0.61186 -0.60157 -0.53679 -0.53398 -0.50474 -0.47165 -0.46159 -0.46002 -0.45374 -0.43452 -0.43013 -0.42452 -0.42290 -0.38956 -0.36247 -0.35812 -0.35020 -0.32675 -0.28411 -0.26118 -0.21146 -0.08780 -0.04133 -0.01920 -0.01693 -0.01061 0.04647 0.06281 0.08172 0.10311 0.11462 0.13251 0.13865 0.15464 0.15605 0.22987 0.26204 0.27690 0.29433 0.30498 0.30629 0.32853 0.36786 0.38664 0.40201 0.42065 0.42823 0.44741 0.46595 0.47667 0.47705 0.48655 0.49322 0.51264 0.51971 0.52726 0.54005 0.55767 0.57800 0.58194 0.60306 0.61147 0.62128 0.63377 0.63803 0.64336 0.64703 0.64922 0.65698 0.66637 0.67056 0.67753 0.68510 0.70536 0.71246 0.72269 0.73541 0.74606 0.76561 0.78001 0.79133 0.79866 0.80931 0.82201 0.83942 0.86132 0.87888 0.91721 0.92707 0.95948 1.04814 1.06646 1.08443 1.11827 1.16086 1.20392 1.23614 1.24393 1.24604 1.26447 1.27659 1.29800 1.30388 1.31745 1.43152 1.51361 1.59909 1.63660 1.65382 1.65839 1.67228 1.71311 1.73274 1.73818 1.74886 1.75289 1.76747 1.78117 1.82300 1.82426 1.83654 1.85602 1.85857 1.86508 1.86920 1.89069 1.93851 1.94448 1.97609 1.98319 2.00805 2.09117 2.10015 2.12615 2.13504 2.14589 2.18828 2.24587 2.25389 2.30458 2.33720 2.33871 2.34071 2.35987 2.36397 2.39887 2.46216 2.57734 2.59026 2.59885 2.65183 2.66840 2.70481 2.71599 2.72700 2.76676 2.85664 2.87603 2.89845 3.03851 3.06469 3.07529 3.09637 3.13807 3.32335 3.42534 3.62486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C H C C H H C H H C N C H S N -0.029557 0.027024 0.087904 -0.015505 0.017378 -0.023454 -0.015681 -0.022072 0.027097 -0.015655 -0.027332 -0.191271 -0.002011 0.171805 0.037415 -0.031170 0.005083 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 9 12 13 14 16 17 C C C C C C C N C S N -0.056889 0.011520 0.087904 0.001697 -0.045526 0.011443 -0.153856 -0.002011 0.171805 -0.031170 0.005083 0.00000 2.25892464e-01 -7.19390391e-02 -1.64295026e-01 1.84727976e+02 9.45660008e+00 6.58561499e+01 -1.54271520e+01 2.05365889e+01 9.49622858e+01 -2.4729 -1.1457 -0.0006 0.0012 0.0023 2.9430 23.8980 26.3594 37.2845 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 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 23.8950 26.3569 37.2828 53.9703 61.9169 83.4958 91.0298 224.4756 309.4702 398.7857 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0.596 1.976 4.666 5 0.597 1.972 4.395 6 0.600 1.961 3.807 7 0.602 1.956 3.638 8 0.649 1.804 1.923 9 0.699 1.656 1.365 10 0.765 1.473 0.967 11 0.783 1.426 0.891 12 0.784 1.424 0.888 13 0.843 1.278 0.691 0.842148e-35 -35.074612 -80.762278 0.326804e+20 19.514287 44.933306 0.774880e-49 -49.110765 -113.081716 1 0.866749e+01 0.937893 2.159579 2 0.785695e+01 0.895254 2.061398 3 0.555069e+01 0.744347 1.713922 4 0.382877e+01 0.583060 1.342544 5 0.333440e+01 0.523018 1.204293 6 0.246515e+01 0.391843 0.902252 7 0.225825e+01 0.353771 0.814589 8 0.879513e+00 -0.055758 -0.128387 9 0.611208e+00 -0.213811 -0.492317 10 0.447344e+00 -0.349358 -0.804428 11 0.417724e+00 -0.379111 -0.872935 12 0.416404e+00 -0.380485 -0.876100 13 0.341012e+00 -0.467230 -1.075837 0.300700e+06 5.478133 12.613868 1 0.918190e+01 0.962932 2.217234 2 0.837284e+01 0.922873 2.124993 3 0.607316e+01 0.783415 1.803880 4 0.436128e+01 0.639614 1.472766 5 0.387168e+01 0.587900 1.353689 6 0.301534e+01 0.479337 1.103714 7 0.281294e+01 0.449160 1.034229 8 0.151170e+01 0.179466 0.413237 9 0.128967e+01 0.110478 0.254385 10 0.117091e+01 0.068523 0.157779 11 0.115153e+01 0.061276 0.141093 12 0.115069e+01 0.060957 0.140358 13 0.110522e+01 0.043448 0.100043 0.100000e+01 0.000000 0.000000 0.810639e+08 7.908828 18.210749 0.134068e+07 6.127326 14.108690 OPT ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5742 -0.1829 -0.4176 0.7331 -65.7112 -71.1027 -67.1166 0.8810 -0.0530 4.3941 2.2656 -3.1259 0.8603 0.8810 -0.0530 4.3941 2.7013 14.0121 0.6128 -6.2706 6.0402 -1.3111 -0.6208 -0.7987 -7.1152 4.4309 -1962.2182 -612.8297 -377.4200 6.0004 -14.5548 -9.7874 -6.1257 -3.8597 17.8343 -465.0633 -398.9449 -163.7418 18.1680 6.8764 1.9654 (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)|(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)|(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)|(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) 0 1-A -815.7602356 5.413E-9 2.916E-6 0.1186799 0.1304428 1.6801337,-2.9022119,1.2220783,-0.7177196,0.8782265,2.7876438 C01 [X(C8H6N2S1)] -0.1943221 0.13157 0.1677014 -0.3058726 0.0581555 0.029169 0.0514016 -0.0702361 0.0983097 0.0206527 0.0912434 0.0490154 0.1377502 -0.0800816 -0.0302426 -0.0849399 -0.0396329 0.0761836 -0.0346406 0.0774627 0.0011615 0.8353725 -0.1391175 0.0504401 -0.0364148 0.0061705 -0.0530119 0.233903 -0.0891322 -0.0374772 -0.0277154 0.0654705 0.0535265 0.0711666 0.0574082 -0.0598526 0.0576295 -0.0601772 0.0365123 -0.0741227 0.0202548 0.0633249 -0.0248301 -0.1118698 -0.0017564 -0.0218389 0.0182835 -0.0966786 -0.1777709 -0.0075967 -0.0253875 -0.0851338 -0.0844597 0.0199286 -0.160383 0.0488018 -0.0845773 -0.0775572 0.0127018 -0.0539372 0.0114308 0.1012672 -0.0206767 -0.0598768 -0.0196525 0.0612327 0.0010205 0.0562235 0.0503307 0.0572368 0.0767535 -0.0466872 0.0384084 -0.0417094 0.0525777 -0.0010259 -0.0086626 0.0115469 0.0266581 -0.0439208 0.1055505 0.0868294 0.0973517 0.0709552 0.0457155 -0.0023351 -0.0282074 -0.0161541 0.0630731 -0.0808876 -0.0535275 -0.0774724 -0.0332881 0.0579283 -0.0256703 -0.0640767 -0.0109159 0.0667029 -0.075687 -0.0404831 -0.0780159 -0.0335492 -0.837709 0.2592016 0.1794279 0.3878466 -0.2429171 0.000381 0.415165 -0.0729513 -0.1186821 0.0015311 0.002281 0.0139468 -0.0115277 0.0142793 0.0035737 -0.0001622 -0.0120341 -0.0385224 1.4038742 -0.6024782 -0.4650617 -0.8948108 0.2670132 0.2358078 -1.0134305 0.3567437 0.1787895 0.0295394 0.0423452 0.0270786 0.0043636 0.1156494 -0.0607608 -0.0454158 -0.0367456 0.0743957 -1.0036124 0.3558236 0.1984281 0.5393243 -0.1519847 -0.1237044 0.579168 -0.2031038 -0.1153789 -0.0073456 -0.0065156 -0.0103064 0.0152988 -0.0232962 -0.0167101 -0.0019976 0.0011076 0.0335138 177.5931415|-30.422854|75.5239876|-5.6845734|25.2541799|92.4292828 -0.000005431 0.000002848 -0.000001429 0.000002570 0.000000030 0.000003158 0.000007682 -0.000004757 -0.000002945 -0.000000054 -0.000000016 -0.000000281 -0.000000188 -0.000001864 -0.000002332 -0.000001472 0.000000752 0.000001601 0.000000287 -0.000000334 -0.000000527 0.000000894 0.000000174 -0.000000813 -0.000000572 0.000001521 0.000000662 0.000000083 -0.000000522 -0.000000013 -0.000000029 -0.000000097 0.000000175 0.000000518 0.000008112 0.000005407 -0.000000053 -0.000006127 -0.000005421 -0.000001073 -0.000004261 0.000000044 -0.000002293 -0.000002236 -0.000002982 -0.000000884 0.000001009 0.000000059 0.000000013 0.000005769 0.000005636 156.164 AuxInfo=1/0/N:1;2;3;5;6;9;12;14;13;17;16;4;7;8;10;11;15/rA:17nC0C0C0H0C0C0H0H0C0H0H0C0N0C0H0S0N0/rB:;;;;;;;;;;;;;;;;/rC:-1.6962,.4397,1.3553;-3.0067,.468,.877;-.6886,-.2463,.6525;-3.7742,1.0072,1.4376;-3.3378,-.1875,-.3117;-1.0341,-.9057,-.544;-4.3635,-.1649,-.6866;-.2665,-1.4436,-1.105;-2.3433,-.874,-1.0181;-2.5914,-1.3903,-1.9487;-1.444,.9567,2.2846;.6829,-.2462,1.1761;1.2174,1.0342,-2.266;1.7305,-.8134,.6019;.8704,.278,2.121;2.9563,-1.4731,-.1044;1.2073,1.8475,-1.5248; Gaussian 16 6-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 C1[X(C8H6N2S)] RB3LYP def2TZVP SP #P B3LYP/def2tzvp geom=check EmpiricalDispersion=GD3BJ SCRF=(SMD,Solvent=Tetrahydrofuran) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:1;2;3;5;6;9;12;14;13;17;16;4;7;8;10;11;15/rA:17nC0C0C0H0C0C0H0H0C0H0H0C0N0C0H0S0N0/rB:;;;;;;;;;;;;;;;;/rC:-1.6962,.4397,1.3553;-3.0067,.468,.877;-.6886,-.2463,.6525;-3.7742,1.0072,1.4376;-3.3378,-.1875,-.3117;-1.0341,-.9057,-.544;-4.3635,-.1649,-.6866;-.2665,-1.4436,-1.105;-2.3433,-.874,-1.0181;-2.5914,-1.3903,-1.9487;-1.444,.9567,2.2846;.6829,-.2462,1.1761;1.2174,1.0342,-2.266;1.7305,-.8134,.6019;.8704,.278,2.121;2.9563,-1.4731,-.1044;1.2073,1.8475,-1.5248; chk=int_3_from_ts_bis.chk nproc=16 mem=44GB #P B3LYP/def2tzvp geom=check EmpiricalDispersion=GD3BJ SCRF=(SMD,Solve 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=20,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 spe Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 1 12 12 1 1 12 1 1 12 14 12 1 32 14 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 31.9720718 14.0030740 0 0 0 1 0 0 1 1 0 1 1 0 2 0 1 0 2 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 13.6000000 4.5500000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 438 A 383 A 383 627 438 42 42 572.0803033893 17 17 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0351347436 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0.000000 1.395299 0.000000 1.407082 2.436002 0.000000 2.155646 1.092757 3.421788 0.000000 2.422210 1.397247 2.819837 2.162809 0.000000 2.419903 2.792390 1.409158 3.885133 2.424268 0.000000 3.413077 2.164762 3.912111 2.496608 1.092275 3.413843 0.000000 3.412320 3.884716 2.168021 4.977465 3.411778 1.092340 4.312293 0.000000 2.788827 2.415035 2.433692 3.408351 1.399780 1.392783 2.166577 2.155261 0.000000 3.881567 3.407366 3.419857 4.314384 2.164166 2.152496 2.497001 2.473854 1.092751 0.000000 1.092934 2.159203 2.163719 2.479882 3.411234 3.411393 4.313843 4.317080 3.881758 4.974499 0.000000 2.482468 3.769917 1.468033 4.637331 4.287539 2.518262 5.379786 2.745614 3.790304 4.668425 2.683144 0.000000 4.685790 5.295472 3.713497 6.215610 5.105098 3.434775 5.922745 3.112781 4.228133 4.526104 5.272310 3.711195 0.000000 3.725626 4.915119 2.485186 5.857870 5.187889 2.994057 6.262388 2.701554 4.384491 5.051431 4.005270 1.322488 3.449872 0.000000 2.683282 4.076194 2.204975 4.750905 4.883013 3.482869 5.955862 3.829261 4.637766 5.597282 2.417406 1.096696 4.465204 2.058787 0.000000 5.237923 6.347315 3.919617 7.336874 6.427449 4.054437 7.458578 3.374682 5.411078 5.846835 5.565447 2.883341 3.739367 1.561004 3.517083 0.000000 4.325178 5.042723 3.566345 5.856374 5.125503 3.683178 5.982120 3.630381 4.502216 5.009272 4.725914 3.457316 1.100469 3.446285 3.983531 4.012872 0.000000 C8H6N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:1;2;3;5;6;9;12;14;13;17;16;4;7;8;10;11;15/rA:17nC0C0C0H0C0C0H0H0C0H0H0C0N0C0H0S0N0/rB:;;;;;;;;;;;;;;;;/rC:1.8426,-.886,-1.0324;3.0908,-.4413,-.5952;.6874,-.6574,-.2622;3.9755,-.6283,-1.2088;3.2113,.24,.6187;.8207,.0287,.9614;4.1883,.5887,.9606;-.0639,.2167,1.574;2.0686,.4715,1.3933;2.1515,1.0031,2.3444;1.7556,-1.4161,-1.9841;-.6127,-1.127,-.7565;-1.3119,2.4706,-.1729;-1.7787,-.9475,-.1588;-.6334,-1.6658,-1.7116;-3.1459,-.7059,.5547;-1.1194,2.2592,-1.2355; 1.4916177 0.5628055 0.4991924 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 436 436 436 436 436 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.032706993734 -816.159453187538 -0.126746193804 -816.359074238399 -0.199621050861 -816.365619609146 -0.006545370748 -816.370670225291 -0.005050616144 -816.370850875607 -0.000180650316 -816.370899770437 -0.000048894831 -816.370904951861 -0.000005181424 -816.370905967874 -0.000001016012 -816.370906028367 -0.000000060493 -816.370906031443 -0.000000003076 -816.370906032960 -0.000000001518 -816.370906033058 -0.000000000098 -816.370906033087 -0.000000000029 -816.370906033 14 8.133318791018e+02 -3.062886215596e+03 8.611380751679e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5905185513 LenY= 5904993228 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. Fock matrices will be formed incrementally for 20 cycles. PT850.400S Wed May 6 13:06:02 2026 -88.88036 -14.41728 -14.41556 -10.25790 -10.20119 -10.19469 -10.17940 -10.17906 -10.17854 -10.17848 -10.17631 -7.95732 -5.91872 -5.91799 -5.91255 -1.12239 -0.86695 -0.83313 -0.77725 -0.74861 -0.71405 -0.61353 -0.60350 -0.55403 -0.53496 -0.50260 -0.47013 -0.46604 -0.46480 -0.45326 -0.43413 -0.43020 -0.42662 -0.41933 -0.39026 -0.35858 -0.35815 -0.34546 -0.32474 -0.28486 -0.26138 -0.21274 -0.08954 -0.04675 -0.02918 -0.02691 -0.01544 0.03759 0.05584 0.06681 0.07932 0.08453 0.10498 0.10619 0.12668 0.13516 0.13720 0.14710 0.18692 0.18982 0.19998 0.20641 0.21236 0.21773 0.22589 0.22925 0.24828 0.25076 0.25488 0.26600 0.26791 0.27336 0.28782 0.29163 0.29504 0.30598 0.30923 0.31884 0.32503 0.33847 0.34995 0.35218 0.36234 0.36952 0.38215 0.38732 0.39228 0.39760 0.40631 0.41625 0.42297 0.42506 0.44908 0.45312 0.46259 0.46797 0.47231 0.48652 0.48950 0.49211 0.50567 0.50666 0.53192 0.54878 0.56051 0.56595 0.58768 0.60640 0.62414 0.64458 0.65635 0.66251 0.67280 0.68040 0.68526 0.69087 0.70912 0.74351 0.75635 0.77267 0.77682 0.78121 0.79687 0.80814 0.82248 0.82817 0.86273 0.87088 0.88402 0.90339 0.91121 0.91627 0.93485 0.93533 0.99011 1.01243 1.02490 1.02756 1.04767 1.05616 1.08936 1.09791 1.12280 1.12429 1.16039 1.17292 1.19128 1.21371 1.21524 1.22710 1.23669 1.23873 1.26590 1.27938 1.29652 1.30185 1.32072 1.33373 1.34672 1.37853 1.38745 1.40843 1.41982 1.42832 1.44250 1.46146 1.46565 1.47967 1.49611 1.50012 1.50693 1.53064 1.54574 1.56199 1.56980 1.58113 1.59690 1.61044 1.62149 1.63716 1.64132 1.64685 1.65715 1.66145 1.67018 1.68101 1.68784 1.69631 1.70366 1.71129 1.73151 1.76340 1.77063 1.77626 1.78910 1.80522 1.82212 1.82756 1.84525 1.89352 1.90807 1.90961 1.91533 1.96612 1.99286 2.00057 2.00775 2.05485 2.06160 2.07782 2.09708 2.12473 2.13078 2.14881 2.16428 2.18692 2.22018 2.23696 2.24856 2.26496 2.26865 2.29633 2.32663 2.36325 2.37034 2.42525 2.43863 2.48702 2.50802 2.52337 2.53879 2.54110 2.55147 2.58041 2.58250 2.58584 2.60602 2.62565 2.64469 2.65672 2.66867 2.67229 2.69427 2.70217 2.71258 2.73803 2.74815 2.76084 2.77768 2.78307 2.80253 2.82570 2.83120 2.84584 2.84816 2.85126 2.85446 2.88120 2.89983 2.91563 2.92926 2.96473 2.98141 3.01540 3.03128 3.04706 3.05990 3.09465 3.11870 3.12078 3.13058 3.15044 3.15504 3.16199 3.18819 3.19969 3.20733 3.21567 3.22546 3.27723 3.28744 3.29890 3.30937 3.31986 3.35062 3.36330 3.36719 3.39080 3.39462 3.44251 3.45022 3.45694 3.46654 3.48026 3.48644 3.49335 3.51523 3.51829 3.55124 3.56115 3.57211 3.60069 3.61381 3.61667 3.62666 3.63841 3.66590 3.70332 3.72604 3.74192 3.78008 3.81627 3.84504 3.89050 3.92833 3.94203 3.95122 4.01211 4.04994 4.08080 4.08261 4.09343 4.15213 4.15395 4.17312 4.18213 4.19355 4.20715 4.22854 4.23151 4.28973 4.32016 4.33716 4.34005 4.41963 4.43423 4.44586 4.49407 4.50260 4.51708 4.52112 4.54209 4.58092 4.66047 4.70146 4.70810 4.73685 4.77509 4.79918 4.84771 4.87122 4.91052 4.91265 4.95684 4.99217 4.99467 5.01015 5.04103 5.07837 5.23665 5.24182 5.34608 5.43403 5.45795 5.71278 6.14791 6.23225 6.23696 6.54454 8.85886 8.88243 9.42325 20.71835 22.06161 22.51461 22.55534 22.64867 22.72735 22.75667 22.85136 23.18500 31.35223 32.05904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C H C C H H C H H C N C H S N -0.211894 -0.130836 0.196538 0.143761 -0.161715 -0.219846 0.144115 0.138525 -0.126049 0.144387 0.140365 -0.198876 -0.000875 0.066330 0.180757 -0.104458 -0.000230 -0.00000 1.1614 -0.2760 -0.7073 1.3876 -66.6394 -72.2711 -66.6499 0.7603 -0.0793 5.8923 1.8807 -3.7510 1.8702 0.7603 -0.0793 5.8923 16.8128 12.3792 -0.6168 -5.0206 7.5566 -2.0896 1.8034 -1.6064 -8.2490 5.5427 -1967.6544 -633.8907 -378.2457 6.0512 -16.4385 -9.8777 -0.2662 -2.7904 27.0230 -478.6344 -400.8394 -164.6687 26.3215 7.3452 2.1385 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A) GINC-GATCHAN85 AARTIGAS 2026-05-06T00:00:00.000 0 spe 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-816.370906 RMSD=2.477e-09 Dipole=-0.4026486,0.2396674,0.28012 Quadrupole=1.4191813,-3.4809884,2.061807,-0.621364,1.0454827,3.830988 PG=C01 [X(C8H6N2S1)] 0 -1.6962479436 0.4396796278 1.3552922352 0 -3.0066996805 0.4679628142 0.8769866105 0 -0.6886184761 -0.2463169873 0.6524614883 0 -3.774229429 1.0071555774 1.4376000331 0 -3.337846665 -0.1875184438 -0.3117044287 0 -1.0340933249 -0.9057291892 -0.5440121022 0 -4.3635263062 -0.1648668502 -0.6865809559 0 -0.2665041113 -1.4436251414 -1.1049766135 0 -2.3433192643 -0.8740258386 -1.0181090178 0 -2.5914156393 -1.3902874738 -1.9487142399 0 -1.4440220202 0.9566758067 2.2845935661 0 0.6828603926 -0.2461567984 1.1760692865 0 1.2173854035 1.0341634219 -2.2660281584 0 1.7304705663 -0.8134127094 0.6018673494 0 0.8703806196 0.2779854976 2.1209787737 0 2.956305673 -1.4731221402 -0.104422914 0 1.2072512053 1.8474938266 -1.5247969125