Gaussian 16 GINC-GATCHAN85 AMONTILLA OPT ES64L-G16RevA.03 9-Feb-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 42 42 188 (5D, 7F) def2SVP 45 45 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:-1.3955,-1.2571,-.1139;-2.7868,-1.3597,-.1004;-.7691,-.0028,-.0036;-3.2513,-2.3446,-.188;-3.5832,-.2175,.0152;-1.5811,1.1419,.1128;-4.6719,-.3019,.0226;-1.1183,2.1278,.2051;-2.9705,1.0347,.119;-3.5788,1.9375,.2105;-.7981,-2.1635,-.2223;.6965,.1188,-.0107;1.2614,1.3218,-.1018;1.6781,-.9292,.0818;1.2241,-1.9237,.1811;3.314,-.7773,.0646;2.0871,2.0969,-.1615; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1504825.1.llarga3d.q/Gau-54593.inp" -scrdir="/sgetmp/1504825.1.llarga3d.q/" mem=44GB nproc=16 chk=ts1.chk #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 14 14 2 3 11 4 5 6 12 7 9 8 9 10 13 14 17 15 16 1.3951 1.4064 1.0909 1.0925 1.3972 1.4082 1.4707 1.092 1.3979 1.093 1.3936 1.0925 1.3322 1.4388 1.134 1.0977 1.6431 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 2 2 3 1 1 4 1 1 6 2 2 7 3 3 8 5 5 6 3 3 13 12 12 12 15 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 9 9 9 12 12 12 13 14 14 14 3 11 11 4 5 5 6 12 12 7 9 9 8 9 9 6 10 10 13 14 14 17 15 16 16 120.5943 119.0759 120.3265 119.3113 120.6076 120.0799 118.3388 121.1426 120.5185 120.3766 119.2456 120.3777 119.7398 120.8406 119.4187 120.3715 120.1639 119.464 119.8384 128.269 111.8907 158.3681 112.554 127.6803 119.764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 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 14 3 3 13 13 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 12 12 12 12 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 13 13 14 14 14 14 4 5 4 5 6 12 6 12 7 9 7 9 8 9 8 9 13 14 13 14 6 10 6 10 5 10 5 10 17 17 15 16 15 16 179.9671 0.3722 0.6229 -178.9719 -0.3488 179.7323 178.9871 -0.9318 179.829 -0.062 0.2372 -179.6538 179.6822 0.0233 -0.3984 179.9427 170.211 -10.3381 -9.7062 169.7447 -0.2637 -179.9732 179.8453 0.1358 0.2835 179.9951 -179.3765 0.3351 -179.7636 0.701 -0.8323 179.6552 178.6544 -0.8582 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|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 199 A 188 A 329 199 593.2807043670 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 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.01153 0.01549 0.01575 0.01576 0.01736 0.02011 0.02068 0.02082 0.02119 0.02121 0.02134 0.02141 0.02149 0.02589 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.22000 0.22000 0.23470 0.24999 0.25000 0.25000 0.25000 0.33936 0.34470 0.34525 0.34528 0.34578 0.34709 0.35656 0.39750 0.41245 0.41629 0.43714 0.44915 0.45363 0.46149 0.46586 0.58989 1.46418 Linear search 1 2 0.00001755 0.00000000 0.00000000 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 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 D33 D34 2.63635 2.65768 2.06149 2.06449 2.64037 2.66118 2.77923 2.06366 2.64164 2.06544 2.63350 2.06453 2.51749 2.71894 2.14300 2.07438 3.10498 2.10477 2.07827 2.10009 2.08237 2.10500 2.09579 2.06540 2.11434 2.10345 2.10097 2.08123 2.10099 2.08985 2.10907 2.08425 2.10088 2.09726 2.08504 2.09157 2.23872 1.95286 2.76404 1.96444 2.22844 2.09028 3.14102 0.00650 0.01087 -3.12365 -0.00609 3.13692 3.12391 -0.01626 3.13861 -0.00108 0.00414 -3.13555 3.13605 0.00041 -0.00695 3.14059 2.97074 -0.18043 -0.16940 2.96260 -0.00460 -3.14113 3.13889 0.00237 0.00495 3.14151 -3.13071 0.00585 -3.13747 0.01224 -0.01453 3.13557 3.11811 -0.01498 -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 0.00000 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 -0.00000 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 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00005 -0.00009 0.00007 -0.00007 -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 -0.00000 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 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00005 -0.00009 0.00007 -0.00007 2.63635 2.65768 2.06149 2.06449 2.64037 2.66118 2.77923 2.06366 2.64164 2.06544 2.63350 2.06453 2.51748 2.71895 2.14300 2.07437 3.10498 2.10477 2.07826 2.10010 2.08237 2.10500 2.09579 2.06540 2.11434 2.10344 2.10097 2.08123 2.10099 2.08985 2.10907 2.08425 2.10088 2.09726 2.08504 2.09157 2.23871 1.95286 2.76404 1.96446 2.22843 2.09027 3.14102 0.00650 0.01087 -3.12365 -0.00609 3.13691 3.12391 -0.01627 3.13861 -0.00108 0.00414 -3.13555 3.13606 0.00042 -0.00693 3.14060 2.97070 -0.18045 -0.16944 2.96259 -0.00460 -3.14113 3.13889 0.00237 0.00494 3.14150 -3.13072 0.00584 -3.13747 0.01221 -0.01447 3.13549 3.11818 -0.01504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000099 0.000018 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.143026e-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 14 14 2 3 11 4 5 6 12 7 9 8 9 10 13 14 17 15 16 1.3951 1.4064 1.0909 1.0925 1.3972 1.4082 1.4707 1.092 1.3979 1.093 1.3936 1.0925 1.3322 1.4388 1.134 1.0977 1.6431 -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 A25 2 2 3 1 1 4 1 1 6 2 2 7 3 3 8 5 5 6 3 3 13 12 12 12 15 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 9 9 9 12 12 12 13 14 14 14 3 11 11 4 5 5 6 12 12 7 9 9 8 9 9 6 10 10 13 14 14 17 15 16 16 120.5943 119.0759 120.3265 119.3113 120.6076 120.0799 118.3388 121.1426 120.5185 120.3766 119.2456 120.3777 119.7398 120.8406 119.4187 120.3715 120.1639 119.464 119.8384 128.269 111.8907 158.3681 112.554 127.6803 119.764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 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 14 3 3 13 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 12 12 12 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 13 13 14 14 14 4 5 4 5 6 12 6 12 7 9 7 9 8 9 8 9 13 14 13 14 6 10 6 10 5 10 5 10 17 17 15 16 15 179.9671 0.3722 0.6229 -178.9719 -0.3488 179.7323 178.9871 -0.9318 179.829 -0.062 0.2372 -179.6538 179.6822 0.0233 -0.3984 179.9427 170.211 -10.3381 -9.7062 169.7447 -0.2637 -179.9732 179.8453 0.1358 0.2835 179.9951 -179.3765 0.3351 -179.7636 0.701 -0.8323 179.6552 178.6544 -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|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0370588268 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:-1.3955,-1.2571,-.1139;-2.7868,-1.3597,-.1004;-.7691,-.0028,-.0036;-3.2513,-2.3446,-.188;-3.5832,-.2175,.0152;-1.5811,1.1419,.1128;-4.6719,-.3019,.0226;-1.1183,2.1278,.2051;-2.9705,1.0346,.119;-3.5788,1.9375,.2105;-.7981,-2.1635,-.2223;.6965,.1188,-.0107;1.2614,1.3218,-.1018;1.6781,-.9292,.0818;1.2241,-1.9237,.1811;3.314,-.7773,.0646;2.0871,2.0969,-.1615; 0.000000 1.395098 0.000000 1.406383 2.433392 0.000000 2.152227 1.092479 3.417498 0.000000 2.425589 1.397222 2.822312 2.162373 0.000000 2.416877 2.785172 1.408238 3.877618 2.422006 0.000000 3.415577 2.165165 3.914351 2.497009 1.092040 3.412670 0.000000 3.411205 3.878091 2.169057 4.970556 3.407675 1.092985 4.308733 0.000000 2.790556 2.411389 2.436673 3.404761 1.397895 1.393586 2.165783 2.152446 0.000000 3.883027 3.405242 3.421232 4.313079 2.163895 2.152536 2.499097 2.467831 1.092504 0.000000 1.090895 2.148382 2.171934 2.460087 3.405836 3.413348 4.304854 4.324371 3.881206 4.973697 0.000000 2.506053 3.785119 1.470708 4.656707 4.292997 2.499920 5.385036 2.715960 3.781916 4.651369 2.736308 0.000000 3.702761 4.855764 2.426403 5.815057 5.084676 2.856293 6.152828 2.531230 4.247448 4.889243 4.050134 1.332199 0.000000 3.097200 4.489225 2.618074 5.135645 5.309594 3.861668 6.381192 4.144886 5.046520 5.989091 2.783431 1.438802 2.296561 0.000000 2.719127 4.060087 2.774349 4.510286 5.103786 4.155921 6.117075 4.679956 5.133270 6.162604 2.075971 2.118180 3.258003 1.097713 0.000000 4.737271 6.130737 4.156540 6.754534 6.920086 5.258134 8.000225 5.301434 6.540779 7.409644 4.348975 2.767667 2.940601 1.643085 2.386515 0.000000 4.835307 5.975460 3.548458 6.944494 6.126986 3.800347 7.174457 3.226442 5.175556 5.680314 5.145778 2.422698 1.134026 3.063286 4.126411 3.133343 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:1.3955,-1.2571,.1139;2.7868,-1.3597,.1004;.7691,-.0028,.0036;3.2513,-2.3446,.188;3.5832,-.2175,-.0152;1.5811,1.1419,-.1128;4.6719,-.3019,-.0226;1.1183,2.1278,-.2051;2.9705,1.0346,-.119;3.5788,1.9375,-.2105;.7981,-2.1635,.2223;-.6965,.1188,.0107;-1.2614,1.3218,.1018;-1.6781,-.9292,-.0818;-1.2241,-1.9237,-.1811;-3.314,-.7773,-.0646;-2.0871,2.0969,.1615; 2.4064329 0.5392107 0.4416798 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:-1.3955,-1.2571,-.1139;-2.7868,-1.3597,-.1004;-.7691,-.0028,-.0036;-3.2513,-2.3446,-.188;-3.5832,-.2175,.0152;-1.5811,1.1419,.1128;-4.6719,-.3019,.0226;-1.1183,2.1278,.2051;-2.9705,1.0346,.119;-3.5788,1.9375,.2105;-.7981,-2.1635,-.2223;.6965,.1188,-.0107;1.2614,1.3218,-.1018;1.6781,-.9292,.0818;1.2241,-1.9237,.1811;3.314,-.7773,.0646;2.0871,2.0969,-.1615; 0.000000 1.395098 0.000000 1.406383 2.433392 0.000000 2.152227 1.092479 3.417498 0.000000 2.425589 1.397222 2.822312 2.162373 0.000000 2.416877 2.785172 1.408238 3.877618 2.422006 0.000000 3.415577 2.165165 3.914351 2.497009 1.092040 3.412670 0.000000 3.411205 3.878091 2.169057 4.970556 3.407675 1.092985 4.308733 0.000000 2.790556 2.411389 2.436673 3.404761 1.397895 1.393586 2.165783 2.152446 0.000000 3.883027 3.405242 3.421232 4.313079 2.163895 2.152536 2.499097 2.467831 1.092504 0.000000 1.090895 2.148382 2.171934 2.460087 3.405836 3.413348 4.304854 4.324371 3.881206 4.973697 0.000000 2.506053 3.785119 1.470708 4.656707 4.292997 2.499920 5.385036 2.715960 3.781916 4.651369 2.736308 0.000000 3.702761 4.855764 2.426403 5.815057 5.084676 2.856293 6.152828 2.531230 4.247448 4.889243 4.050134 1.332199 0.000000 3.097200 4.489225 2.618074 5.135645 5.309594 3.861668 6.381192 4.144886 5.046520 5.989091 2.783431 1.438802 2.296561 0.000000 2.719127 4.060087 2.774349 4.510286 5.103786 4.155921 6.117075 4.679956 5.133270 6.162604 2.075971 2.118180 3.258003 1.097713 0.000000 4.737271 6.130737 4.156540 6.754534 6.920086 5.258134 8.000225 5.301434 6.540779 7.409644 4.348975 2.767667 2.940601 1.643085 2.386515 0.000000 4.835307 5.975460 3.548458 6.944494 6.126986 3.800347 7.174457 3.226442 5.175556 5.680314 5.145778 2.422698 1.134026 3.063286 4.126411 3.133343 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:1.3955,-1.2571,.1139;2.7868,-1.3597,.1004;.7691,-.0028,.0036;3.2513,-2.3446,.188;3.5832,-.2175,-.0152;1.5811,1.1419,-.1128;4.6719,-.3019,-.0226;1.1183,2.1278,-.2051;2.9705,1.0346,-.119;3.5788,1.9375,-.2105;.7981,-2.1635,.2223;-.6965,.1188,.0107;-1.2614,1.3218,.1018;-1.6781,-.9292,-.0818;-1.2241,-1.9237,-.1811;-3.314,-.7773,-.0646;-2.0871,2.0969,.1615; 2.4064329 0.5392107 0.4416798 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. 1 Closed 1 0 1 -815.497231431892 -814.908743198916 0.588488232976 -815.566488486678 -0.657745287763 -815.703495991035 -0.137007504356 -815.713639130036 -0.010143139001 -815.716770697746 -0.003131567710 -815.717425213955 -0.000654516209 -815.717545794330 -0.000120580375 -815.717571338947 -0.000025544617 -815.717585164846 -0.000013825899 -815.717594144997 -0.000008980152 -815.717594065697 0.000000079301 -815.717594243896 -0.000000178199 -815.717594293844 -0.000000049948 -815.717594307927 -0.000000014084 -815.717594308083 -0.000000000156 -815.717594308113 -0.000000000030 -815.717594308120 -0.000000000007 -815.717594308 18 8.103920833075e+02 -3.100278271802e+03 8.809249486465e+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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT129.300S Mon Feb 9 19:44:12 2026 -88.81768 -14.49292 -14.45185 -10.26678 -10.25565 -10.22901 -10.20924 -10.20839 -10.20733 -10.20705 -10.20337 -7.91389 -5.88190 -5.88004 -5.87329 -1.14046 -0.90315 -0.85734 -0.77897 -0.76041 -0.75217 -0.65555 -0.62451 -0.60355 -0.55875 -0.52281 -0.52068 -0.49899 -0.47956 -0.46588 -0.45238 -0.44323 -0.43199 -0.39613 -0.38533 -0.37085 -0.36302 -0.34362 -0.28758 -0.27336 -0.22568 -0.22241 -0.09119 -0.08645 -0.04235 -0.02467 0.04928 0.05314 0.07456 0.09184 0.11359 0.13249 0.13594 0.14932 0.17510 0.20664 0.23322 0.24560 0.25927 0.27475 0.29722 0.30672 0.33174 0.34158 0.36894 0.38962 0.40573 0.41890 0.43582 0.43835 0.44937 0.47526 0.47877 0.48656 0.50229 0.52124 0.52378 0.53899 0.54042 0.56777 0.59472 0.60100 0.61120 0.61690 0.63108 0.63218 0.65337 0.66014 0.66675 0.66727 0.68086 0.68680 0.69535 0.70427 0.72480 0.72780 0.73118 0.74428 0.74650 0.76442 0.79337 0.80448 0.82829 0.84346 0.87251 0.88815 0.91654 0.93701 0.97714 1.00424 1.02208 1.07469 1.09779 1.14304 1.18161 1.18545 1.20177 1.21811 1.23120 1.24779 1.27529 1.27829 1.29133 1.31498 1.38982 1.40145 1.48877 1.50663 1.62410 1.64598 1.64697 1.69460 1.70288 1.72821 1.73442 1.73700 1.74223 1.74956 1.77524 1.80758 1.82111 1.86224 1.87209 1.88850 1.90226 1.93459 1.94471 1.96413 1.97066 1.99189 2.01090 2.02784 2.08164 2.11291 2.12405 2.12582 2.14074 2.18894 2.19856 2.26986 2.27216 2.29190 2.30156 2.31265 2.33173 2.34477 2.43127 2.44261 2.50836 2.56581 2.58414 2.60950 2.62644 2.64203 2.71113 2.71180 2.80693 2.85184 2.86109 2.87554 2.93133 3.06070 3.09948 3.11416 3.18083 3.37425 3.59770 3.70960 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 -0.044628 0.027893 0.139236 -0.011218 0.019979 -0.035083 -0.010662 -0.026238 0.026653 -0.010288 -0.023828 -0.032136 0.160302 -0.057979 0.047000 -0.143461 -0.025542 -0.00000 1.38878592e+00 8.34545116e-02 5.24326223e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5299 0.2121 0.0133 3.5363 -75.9231 -65.8996 -72.9786 -1.0000 -0.1714 -0.6781 -4.3227 5.7008 -1.3781 -1.0000 -0.1714 -0.6781 54.0188 -0.7463 0.5938 14.2011 5.6085 0.0588 -10.8613 2.6706 -0.1480 -0.8546 -2454.0356 -601.1504 -82.7948 -27.2940 -4.4444 -1.4202 -3.7426 -0.4655 1.5259 -527.1849 -451.7636 -121.5197 -7.5011 0.6640 -2.0563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -815.7175943 5.387E-9 1.951E-6 -3.2138064,4.2384076,-1.0246011,0.743506,-0.1274508,0.5041332 C01 [X(C8H6N2S1)] -1.3887859 0.0834546 -0.0052433 -0.000000089 0.000000199 -0.000000292 -0.000000118 0.000000375 -0.000000166 0.000000521 0.000000195 -0.000000416 -0.000000194 -0.000000085 0.000000090 0.000000151 0.000000294 -0.000000221 -0.000000039 0.000000054 0.000000807 -0.000000105 0.000000154 -0.000000058 -0.000000000 -0.000000184 -0.000000939 0.000000572 -0.000000170 -0.000000038 0.000000057 0.000000284 -0.000000222 -0.000000430 -0.000000238 0.000000004 0.000003737 0.000010031 0.000000265 -0.000002970 -0.000004430 -0.000001508 -0.000000447 -0.000004272 0.000003389 0.000002169 0.000000049 -0.000000826 -0.000001911 -0.000000180 -0.000000727 -0.000000903 -0.000002076 0.000000858 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:-1.3955,-1.2571,-.1139;-2.7868,-1.3597,-.1004;-.7691,-.0028,-.0036;-3.2513,-2.3446,-.188;-3.5832,-.2175,.0152;-1.5811,1.1419,.1128;-4.6719,-.3019,.0226;-1.1183,2.1278,.2051;-2.9705,1.0346,.119;-3.5788,1.9375,.2105;-.7981,-2.1635,-.2223;.6965,.1188,-.0107;1.2614,1.3218,-.1018;1.6781,-.9292,.0818;1.2241,-1.9237,.1811;3.314,-.7773,.0646;2.0871,2.0969,-.1615; Gaussian 16 GINC-GATCHAN85 AMONTILLA 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:-1.3955,-1.2571,-.1139;-2.7868,-1.3597,-.1004;-.7691,-.0028,-.0036;-3.2513,-2.3446,-.188;-3.5832,-.2175,.0152;-1.5811,1.1419,.1128;-4.6719,-.3019,.0226;-1.1183,2.1278,.2051;-2.9705,1.0346,.119;-3.5788,1.9375,.2105;-.7981,-2.1635,-.2223;.6965,.1188,-.0107;1.2614,1.3218,-.1018;1.6781,-.9292,.0818;1.2241,-1.9237,.1811;3.314,-.7773,.0646;2.0871,2.0969,-.1615; 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: "ts1.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 14 14 2 3 11 4 5 6 12 7 9 8 9 10 13 14 17 15 16 1.3951 1.4064 1.0909 1.0925 1.3972 1.4082 1.4707 1.092 1.3979 1.093 1.3936 1.0925 1.3322 1.4388 1.134 1.0977 1.6431 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 A25 2 2 3 1 1 4 1 1 6 2 2 7 3 3 8 5 5 6 3 3 13 12 12 12 15 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 9 9 9 12 12 12 13 14 14 14 3 11 11 4 5 5 6 12 12 7 9 9 8 9 9 6 10 10 13 14 14 17 15 16 16 120.5943 119.0759 120.3265 119.3113 120.6076 120.0799 118.3388 121.1426 120.5185 120.3766 119.2456 120.3777 119.7398 120.8406 119.4187 120.3715 120.1639 119.464 119.8384 128.269 111.8907 158.3681 112.554 127.6803 119.764 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 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 D33 D34 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 14 3 3 13 13 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 12 12 12 12 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 13 13 14 14 14 14 4 5 4 5 6 12 6 12 7 9 7 9 8 9 8 9 13 14 13 14 6 10 6 10 5 10 5 10 17 17 15 16 15 16 179.9671 0.3722 0.6229 -178.9719 -0.3488 179.7323 178.9871 -0.9318 179.829 -0.062 0.2372 -179.6538 179.6822 0.0233 -0.3984 179.9427 170.211 -10.3381 -9.7062 169.7447 -0.2637 -179.9732 179.8453 0.1358 0.2835 179.9951 -179.3765 0.3351 -179.7636 0.701 -0.8323 179.6552 178.6544 -0.8582 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|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. -0.04818 0.00053 0.00776 0.01334 0.01632 0.01770 0.01871 0.02206 0.02342 0.02396 0.02584 0.02704 0.02903 0.03017 0.06084 0.10817 0.11047 0.11621 0.11890 0.12153 0.12692 0.16725 0.18982 0.19282 0.19543 0.19656 0.22731 0.26671 0.31551 0.33326 0.35097 0.35337 0.35762 0.35866 0.36030 0.36112 0.37186 0.42236 0.44099 0.47363 0.47629 0.48576 0.51175 0.51940 1.26538 Angle between quadratic step and forces= 84.12 degrees. 1 2 0.00032840 0.00000005 0.00000003 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 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 D33 D34 2.63635 2.65768 2.06149 2.06449 2.64037 2.66118 2.77923 2.06366 2.64164 2.06544 2.63350 2.06453 2.51749 2.71894 2.14300 2.07438 3.10498 2.10477 2.07827 2.10009 2.08237 2.10500 2.09579 2.06540 2.11434 2.10345 2.10097 2.08123 2.10099 2.08985 2.10907 2.08425 2.10088 2.09726 2.08504 2.09157 2.23872 1.95286 2.76404 1.96444 2.22844 2.09028 3.14102 0.00650 0.01087 -3.12365 -0.00609 3.13692 3.12391 -0.01626 3.13861 -0.00108 0.00414 -3.13555 3.13605 0.00041 -0.00695 3.14059 2.97074 -0.18043 -0.16940 2.96260 -0.00460 -3.14113 3.13889 0.00237 0.00495 3.14151 -3.13071 0.00585 -3.13747 0.01224 -0.01453 3.13557 3.11811 -0.01498 -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 0.00000 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 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00002 -0.00002 -0.00005 -0.00005 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00053 -0.00054 -0.00053 -0.00054 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00002 -0.00002 -0.00005 -0.00005 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00053 -0.00054 -0.00053 -0.00054 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00003 -0.00004 -0.00004 -0.00005 2.63635 2.65768 2.06150 2.06449 2.64037 2.66118 2.77923 2.06366 2.64164 2.06544 2.63350 2.06453 2.51747 2.71895 2.14300 2.07437 3.10498 2.10477 2.07827 2.10009 2.08238 2.10500 2.09579 2.06541 2.11433 2.10345 2.10097 2.08123 2.10099 2.08985 2.10906 2.08426 2.10088 2.09725 2.08504 2.09159 2.23869 1.95287 2.76399 1.96445 2.22842 2.09028 3.14102 0.00651 0.01090 -3.12360 -0.00611 3.13690 3.12386 -0.01632 3.13860 -0.00108 0.00415 -3.13553 3.13605 0.00042 -0.00695 3.14060 2.97021 -0.18097 -0.16994 2.96206 -0.00462 -3.14113 3.13888 0.00237 0.00496 3.14150 -3.13070 0.00585 -3.13748 0.01223 -0.01456 3.13553 3.11807 -0.01503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001418 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.525412e-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 14 14 2 3 11 4 5 6 12 7 9 8 9 10 13 14 17 15 16 1.3951 1.4064 1.0909 1.0925 1.3972 1.4082 1.4707 1.092 1.3979 1.093 1.3936 1.0925 1.3322 1.4388 1.134 1.0977 1.6431 -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 A25 2 2 3 1 1 4 1 1 6 2 2 7 3 3 8 5 5 6 3 3 13 12 12 12 15 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 9 9 9 12 12 12 13 14 14 14 3 11 11 4 5 5 6 12 12 7 9 9 8 9 9 6 10 10 13 14 14 17 15 16 16 120.5943 119.0759 120.3265 119.3113 120.6076 120.0799 118.3388 121.1426 120.5185 120.3766 119.2456 120.3777 119.7398 120.8406 119.4187 120.3715 120.1639 119.464 119.8384 128.269 111.8907 158.3681 112.554 127.6803 119.764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 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 14 3 3 13 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 12 12 12 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 13 13 14 14 14 4 5 4 5 6 12 6 12 7 9 7 9 8 9 8 9 13 14 13 14 6 10 6 10 5 10 5 10 17 17 15 16 15 179.9671 0.3722 0.6229 -178.9719 -0.3488 179.7323 178.9871 -0.9318 179.829 -0.062 0.2372 -179.6538 179.6822 0.0233 -0.3984 179.9427 170.211 -10.3381 -9.7062 169.7447 -0.2637 -179.9732 179.8453 0.1358 0.2835 179.9951 -179.3765 0.3351 -179.7636 0.701 -0.8323 179.6552 178.6544 -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|-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 42 593.2807043670 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) -0.0370588268 0.000000 1.395098 0.000000 1.406383 2.433392 0.000000 2.152227 1.092479 3.417498 0.000000 2.425589 1.397222 2.822312 2.162373 0.000000 2.416877 2.785172 1.408238 3.877618 2.422006 0.000000 3.415577 2.165165 3.914351 2.497009 1.092040 3.412670 0.000000 3.411205 3.878091 2.169057 4.970556 3.407675 1.092985 4.308733 0.000000 2.790556 2.411389 2.436673 3.404761 1.397895 1.393586 2.165783 2.152446 0.000000 3.883027 3.405242 3.421232 4.313079 2.163895 2.152536 2.499097 2.467831 1.092504 0.000000 1.090895 2.148382 2.171934 2.460087 3.405836 3.413348 4.304854 4.324371 3.881206 4.973697 0.000000 2.506053 3.785119 1.470708 4.656707 4.292997 2.499920 5.385036 2.715960 3.781916 4.651369 2.736308 0.000000 3.702761 4.855764 2.426403 5.815057 5.084676 2.856293 6.152828 2.531230 4.247448 4.889243 4.050134 1.332199 0.000000 3.097200 4.489225 2.618074 5.135645 5.309594 3.861668 6.381192 4.144886 5.046520 5.989091 2.783431 1.438802 2.296561 0.000000 2.719127 4.060087 2.774349 4.510286 5.103786 4.155921 6.117075 4.679956 5.133270 6.162604 2.075971 2.118180 3.258003 1.097713 0.000000 4.737271 6.130737 4.156540 6.754534 6.920086 5.258134 8.000225 5.301434 6.540779 7.409644 4.348975 2.767667 2.940601 1.643085 2.386515 0.000000 4.835307 5.975460 3.548458 6.944494 6.126986 3.800347 7.174457 3.226442 5.175556 5.680314 5.145778 2.422698 1.134026 3.063286 4.126411 3.133343 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:1.3955,-1.2571,.1139;2.7868,-1.3597,.1004;.7691,-.0028,.0036;3.2513,-2.3446,.188;3.5832,-.2175,-.0152;1.5811,1.1419,-.1128;4.6719,-.3019,-.0226;1.1183,2.1278,-.2051;2.9705,1.0346,-.119;3.5788,1.9375,-.2105;.7981,-2.1635,.2223;-.6965,.1188,.0107;-1.2614,1.3218,.1018;-1.6781,-.9292,-.0818;-1.2241,-1.9237,-.1811;-3.314,-.7773,-.0646;-2.0871,2.0969,.1615; 2.4064329 0.5392107 0.4416798 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= 198 198 198 198 198 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -815.717594308109 -815.717594308 1 8.103920850889e+02 -3.100278266819e+03 8.809249418816e+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. 5067 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=174191787. 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= 3.30D+02 1.26D+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= 1.18D+02 2.67D+00. 51 vectors produced by pass 2 Test12= 1.14D-14 1.85D-09 XBig12= 2.49D+00 2.23D-01. 51 vectors produced by pass 3 Test12= 1.14D-14 1.85D-09 XBig12= 8.18D-03 1.28D-02. 51 vectors produced by pass 4 Test12= 1.14D-14 1.85D-09 XBig12= 1.48D-05 6.75D-04. 49 vectors produced by pass 5 Test12= 1.14D-14 1.85D-09 XBig12= 1.81D-08 2.00D-05. 8 vectors produced by pass 6 Test12= 1.14D-14 1.85D-09 XBig12= 1.53D-11 4.15D-07. 3 vectors produced by pass 7 Test12= 1.14D-14 1.85D-09 XBig12= 1.21D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 315 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.323 1.240 126.444 -0.276 -0.690 48.442 317.804 2.969 271.478 -0.497 2.048 78.210 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT601.300S Mon Feb 9 19:44:50 2026 -88.81768 -14.49292 -14.45185 -10.26678 -10.25565 -10.22901 -10.20924 -10.20839 -10.20733 -10.20705 -10.20337 -7.91389 -5.88190 -5.88004 -5.87329 -1.14046 -0.90315 -0.85734 -0.77897 -0.76041 -0.75217 -0.65555 -0.62451 -0.60355 -0.55875 -0.52282 -0.52068 -0.49899 -0.47956 -0.46588 -0.45238 -0.44323 -0.43199 -0.39613 -0.38533 -0.37085 -0.36302 -0.34362 -0.28758 -0.27336 -0.22568 -0.22241 -0.09119 -0.08645 -0.04235 -0.02467 0.04928 0.05314 0.07456 0.09184 0.11359 0.13249 0.13594 0.14932 0.17510 0.20664 0.23322 0.24560 0.25927 0.27475 0.29722 0.30672 0.33174 0.34158 0.36894 0.38962 0.40573 0.41890 0.43582 0.43835 0.44937 0.47526 0.47877 0.48656 0.50229 0.52124 0.52378 0.53899 0.54042 0.56777 0.59472 0.60100 0.61120 0.61690 0.63108 0.63218 0.65337 0.66014 0.66675 0.66727 0.68086 0.68680 0.69535 0.70427 0.72480 0.72780 0.73118 0.74428 0.74650 0.76442 0.79337 0.80448 0.82829 0.84346 0.87251 0.88815 0.91654 0.93701 0.97714 1.00424 1.02208 1.07469 1.09779 1.14304 1.18161 1.18545 1.20177 1.21811 1.23120 1.24779 1.27529 1.27829 1.29133 1.31498 1.38982 1.40145 1.48877 1.50663 1.62410 1.64598 1.64697 1.69460 1.70288 1.72821 1.73442 1.73700 1.74223 1.74956 1.77524 1.80758 1.82111 1.86224 1.87209 1.88850 1.90226 1.93459 1.94471 1.96413 1.97066 1.99189 2.01090 2.02784 2.08164 2.11291 2.12405 2.12582 2.14074 2.18894 2.19856 2.26986 2.27216 2.29190 2.30156 2.31265 2.33173 2.34477 2.43127 2.44261 2.50836 2.56581 2.58414 2.60950 2.62644 2.64203 2.71113 2.71180 2.80693 2.85184 2.86109 2.87554 2.93133 3.06070 3.09948 3.11416 3.18083 3.37425 3.59770 3.70960 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 -0.044628 0.027893 0.139237 -0.011218 0.019979 -0.035083 -0.010662 -0.026238 0.026653 -0.010288 -0.023828 -0.032136 0.160301 -0.057979 0.047000 -0.143461 -0.025542 -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 -0.068456 0.016675 0.139237 0.009317 -0.061321 0.016365 -0.032136 0.160301 -0.010978 -0.143461 -0.025542 0.00000 1.38878518e+00 8.34513364e-02 5.24307594e-03 1.92322993e+02 1.23990459e+00 1.26443595e+02 -2.75557270e-01 -6.90018418e-01 4.84415519e+01 -123.0644 -2.6963 -0.0024 0.0011 0.0019 0.4477 2.2924 18.4191 93.7862 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 -123.0644 18.3785 93.7861 135.0897 225.8245 316.1510 325.5268 371.7209 414.9464 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-0.9409831 0.0714088 -0.0595578 0.0708237 -0.0244555 -0.3410395 1.468063 -0.1294691 0.5220171 1.3811616 -0.0988666 0.0215154 -0.0867721 0.1864557 1.2252902 -0.6916328 0.059115 -0.5568766 0.359426 -0.0464479 0.0013469 -0.0415462 -0.1036968 0.0518469 -0.1063027 0.0097445 -0.0930406 0.0300204 0.0069785 0.0165739 0.0085333 0.1264401 -0.9726425 0.4106904 -0.0356662 -0.0495755 -0.1489787 0.000459 0.0162623 -0.0031269 -0.1636382 0.006964 -1.0568501 0.0933346 -0.3259806 -0.7509769 0.056074 0.0059894 0.0492933 -0.0787768 192.3229927|-1.2399074|126.4435949|-0.2755572|0.6900184|48.4415519 -0.000000051 0.000000229 -0.000000290 -0.000000104 0.000000366 -0.000000168 0.000000471 0.000000170 -0.000000416 -0.000000192 -0.000000077 0.000000091 0.000000162 0.000000284 -0.000000222 -0.000000020 -0.000000016 0.000000799 -0.000000123 0.000000154 -0.000000058 0.000000011 -0.000000140 -0.000000935 0.000000562 -0.000000161 -0.000000037 0.000000049 0.000000295 -0.000000221 -0.000000440 -0.000000225 0.000000007 0.000003675 0.000009943 0.000000272 -0.000003158 -0.000004484 -0.000001505 -0.000000373 -0.000004360 0.000003395 0.000002187 0.000000101 -0.000000829 -0.000001976 -0.000000164 -0.000000729 -0.000000680 -0.000001915 0.000000847 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:-1.3955,-1.2571,-.1139;-2.7868,-1.3597,-.1004;-.7691,-.0028,-.0036;-3.2513,-2.3446,-.188;-3.5832,-.2175,.0152;-1.5811,1.1419,.1128;-4.6719,-.3019,.0226;-1.1183,2.1278,.2051;-2.9705,1.0346,.119;-3.5788,1.9375,.2105;-.7981,-2.1635,-.2223;.6965,.1188,-.0107;1.2614,1.3218,-.1018;1.6781,-.9292,.0818;1.2241,-1.9237,.1811;3.314,-.7773,.0646;2.0871,2.0969,-.1615; Gaussian 16 9-Feb-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:-1.3955,-1.2571,-.1139;-2.7868,-1.3597,-.1004;-.7691,-.0028,-.0036;-3.2513,-2.3446,-.188;-3.5832,-.2175,.0152;-1.5811,1.1419,.1128;-4.6719,-.3019,.0226;-1.1183,2.1278,.2051;-2.9705,1.0346,.119;-3.5788,1.9375,.2105;-.7981,-2.1635,-.2223;.6965,.1188,-.0107;1.2614,1.3218,-.1018;1.6781,-.9292,.0818;1.2241,-1.9237,.1811;3.314,-.7773,.0646;2.0871,2.0969,-.1615; chk=ts1.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 42 593.2807043670 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) -0.0370588268 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0.000000 1.395098 0.000000 1.406383 2.433392 0.000000 2.152227 1.092479 3.417498 0.000000 2.425589 1.397222 2.822312 2.162373 0.000000 2.416877 2.785172 1.408238 3.877618 2.422006 0.000000 3.415577 2.165165 3.914351 2.497009 1.092040 3.412670 0.000000 3.411205 3.878091 2.169057 4.970556 3.407675 1.092985 4.308733 0.000000 2.790556 2.411389 2.436673 3.404761 1.397895 1.393586 2.165783 2.152446 0.000000 3.883027 3.405242 3.421232 4.313079 2.163895 2.152536 2.499097 2.467831 1.092504 0.000000 1.090895 2.148382 2.171934 2.460087 3.405836 3.413348 4.304854 4.324371 3.881206 4.973697 0.000000 2.506053 3.785119 1.470708 4.656707 4.292997 2.499920 5.385036 2.715960 3.781916 4.651369 2.736308 0.000000 3.702761 4.855764 2.426403 5.815057 5.084676 2.856293 6.152828 2.531230 4.247448 4.889243 4.050134 1.332199 0.000000 3.097200 4.489225 2.618074 5.135645 5.309594 3.861668 6.381192 4.144886 5.046520 5.989091 2.783431 1.438802 2.296561 0.000000 2.719127 4.060087 2.774349 4.510286 5.103786 4.155921 6.117075 4.679956 5.133270 6.162604 2.075971 2.118180 3.258003 1.097713 0.000000 4.737271 6.130737 4.156540 6.754534 6.920086 5.258134 8.000225 5.301434 6.540779 7.409644 4.348975 2.767667 2.940601 1.643085 2.386515 0.000000 4.835307 5.975460 3.548458 6.944494 6.126986 3.800347 7.174457 3.226442 5.175556 5.680314 5.145778 2.422698 1.134026 3.063286 4.126411 3.133343 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:1.3955,-1.2571,.1139;2.7868,-1.3597,.1004;.7691,-.0028,.0036;3.2513,-2.3446,.188;3.5832,-.2175,-.0152;1.5811,1.1419,-.1128;4.6719,-.3019,-.0226;1.1183,2.1278,-.2051;2.9705,1.0346,-.119;3.5788,1.9375,-.2105;.7981,-2.1635,.2223;-.6965,.1188,.0107;-1.2614,1.3218,.1018;-1.6781,-.9292,-.0818;-1.2241,-1.9237,-.1811;-3.314,-.7773,-.0646;-2.0871,2.0969,.1615; 2.4064329 0.5392107 0.4416798 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= 432 432 432 432 432 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.076051018472 -816.116694538399 -0.040643519927 -816.266322262158 -0.149627723759 -816.308607544314 -0.042285282156 -816.323284843365 -0.014677299051 -816.325010484342 -0.001725640977 -816.325302481478 -0.000291997136 -816.325312102346 -0.000009620868 -816.325315083156 -0.000002980810 -816.325315326757 -0.000000243601 -816.325315345344 -0.000000018587 -816.325315349198 -0.000000003854 -816.325315349575 -0.000000000377 -816.325315349659 -0.000000000083 -816.325315349679 -0.000000000020 -816.325315350 15 8.132686756752e+02 -3.104076285813e+03 8.812403718684e+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. PT832S Mon Feb 9 19:45:43 2026 -88.83495 -14.47874 -14.43950 -10.25553 -10.24581 -10.21172 -10.18678 -10.18598 -10.18379 -10.18363 -10.18052 -7.91246 -5.87442 -5.87293 -5.86725 -1.14684 -0.90525 -0.85715 -0.78235 -0.75958 -0.75161 -0.65544 -0.62098 -0.60110 -0.55156 -0.52307 -0.51704 -0.49504 -0.48138 -0.45766 -0.44608 -0.43488 -0.42335 -0.39147 -0.38638 -0.36209 -0.35151 -0.34225 -0.28603 -0.26660 -0.23397 -0.22230 -0.09160 -0.09025 -0.04086 -0.02150 0.04945 0.05087 0.07150 0.07799 0.08712 0.10118 0.10526 0.12246 0.13398 0.13757 0.15584 0.17271 0.17331 0.18864 0.19802 0.20853 0.21092 0.21654 0.22388 0.22754 0.23498 0.25200 0.26522 0.26731 0.26998 0.27224 0.27888 0.29935 0.31431 0.31939 0.32492 0.33346 0.33797 0.34175 0.34774 0.36218 0.36472 0.38318 0.38540 0.39193 0.40214 0.40710 0.41540 0.41798 0.43421 0.44026 0.45701 0.45976 0.46532 0.47453 0.48486 0.49442 0.50641 0.51645 0.52455 0.53915 0.55151 0.57038 0.57845 0.60591 0.62394 0.63375 0.64385 0.64982 0.65474 0.66938 0.68385 0.68736 0.70315 0.71405 0.72533 0.73946 0.74924 0.76028 0.76881 0.78812 0.79831 0.80416 0.81702 0.85521 0.86165 0.87566 0.88570 0.89632 0.90292 0.91640 0.92409 0.98678 0.99497 1.01343 1.02878 1.03454 1.04702 1.07122 1.08275 1.08905 1.09312 1.12497 1.14993 1.16677 1.20560 1.20643 1.22201 1.22749 1.24217 1.25168 1.26402 1.27647 1.30360 1.35174 1.35796 1.36011 1.37879 1.40454 1.41789 1.43459 1.45421 1.45661 1.46630 1.47552 1.48328 1.48974 1.50966 1.51836 1.53734 1.55423 1.56135 1.56764 1.57746 1.60351 1.61404 1.61546 1.63588 1.63749 1.66091 1.66329 1.67784 1.67969 1.68743 1.69770 1.71267 1.71615 1.72488 1.76021 1.78742 1.81432 1.82669 1.83057 1.83749 1.84854 1.85992 1.86751 1.88179 1.90547 1.95558 1.97687 2.01179 2.01624 2.02810 2.04098 2.05911 2.06938 2.09237 2.10809 2.12747 2.12977 2.17203 2.19063 2.21068 2.21853 2.23714 2.24490 2.26423 2.27288 2.32360 2.37704 2.38157 2.40971 2.44343 2.46194 2.48398 2.49539 2.53885 2.54300 2.56256 2.57564 2.59715 2.60726 2.60983 2.64671 2.65416 2.66007 2.66737 2.68518 2.69655 2.70267 2.71471 2.74310 2.76325 2.77778 2.78024 2.79337 2.80946 2.81781 2.83092 2.83184 2.84090 2.87089 2.89167 2.90484 2.94095 2.94696 2.98201 3.01304 3.02268 3.03026 3.05946 3.10782 3.11098 3.11663 3.12276 3.13353 3.16197 3.16918 3.18108 3.19100 3.19700 3.20635 3.20920 3.22879 3.25373 3.26676 3.27840 3.29476 3.30640 3.31686 3.33458 3.35999 3.36653 3.37690 3.38365 3.41079 3.43874 3.44650 3.45984 3.48346 3.49838 3.50317 3.52180 3.52587 3.55372 3.55786 3.57880 3.60255 3.62528 3.67136 3.68440 3.70908 3.72934 3.74783 3.75628 3.79537 3.82252 3.83753 3.88119 3.89927 3.93035 3.94480 3.99549 4.00972 4.03602 4.04843 4.05360 4.07441 4.09105 4.10507 4.13976 4.18460 4.19891 4.21780 4.22518 4.23639 4.26101 4.27199 4.29063 4.30683 4.33287 4.36055 4.37917 4.42627 4.44215 4.47454 4.53869 4.57060 4.61397 4.63406 4.64536 4.65709 4.68855 4.71767 4.73112 4.75369 4.84356 4.85976 4.90098 4.93243 4.99251 5.05737 5.08181 5.15068 5.17659 5.24707 5.25911 5.30762 5.39165 5.40750 5.52957 5.62158 5.77114 6.31615 6.45907 6.53093 6.91296 8.85042 8.92891 9.38202 20.05180 22.12175 22.29333 22.53503 22.55884 22.70410 22.77126 23.03576 23.25782 31.71814 32.91109 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 -0.261404 -0.119735 0.143747 0.147401 -0.162316 -0.219146 0.146833 0.143284 -0.115349 0.147647 0.142418 0.141755 0.179446 -0.084758 0.176676 -0.308478 -0.098021 -0.00000 5.1754 0.2132 0.0118 5.1798 -80.6686 -65.1586 -74.5925 -1.6241 -0.2467 -0.8789 -7.1954 8.3146 -1.1192 -1.6241 -0.2467 -0.8789 88.3539 -1.3209 0.6970 21.2340 9.0877 0.2272 -9.5722 3.0919 -0.1889 -1.2128 -2532.1120 -600.4264 -92.5357 -44.3881 -6.4690 -6.0399 -5.5701 -0.8135 1.2956 -538.6175 -472.3972 -126.7812 -9.5225 0.6165 -3.2953 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 AMONTILLA 2026-02-09T00:00:00.000 0 spe 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-816.3253153 RMSD=3.264e-09 Dipole=-2.0361626,0.0838962,-0.0046427 Quadrupole=-5.3496103,6.1817265,-0.8321162,1.2074866,-0.1834156,0.6534659 PG=C01 [X(C8H6N2S1)] 0 -1.395497 -1.257128 -0.113938 0 -2.786753 -1.359699 -0.100388 0 -0.769137 -0.002768 -0.003631 0 -3.251298 -2.3446 -0.188008 0 -3.583202 -0.217538 0.015223 0 -1.581088 1.141926 0.112753 0 -4.67195 -0.301947 0.022631 0 -1.118328 2.127799 0.205072 0 -2.970525 1.034648 0.118987 0 -3.578807 1.937524 0.210491 0 -0.798127 -2.163473 -0.22229 0 0.696523 0.11877 -0.010697 0 1.261448 1.321813 -0.101811 0 1.678066 -0.929169 0.081765 0 1.224109 -1.92367 0.181084 0 3.314029 -0.777316 0.064629 0 2.087069 2.096924 -0.161544