Gaussian 16 GINC-HAMILTON11 APULGAR Optimization thiophanate CONF25 gas EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 97 97 646 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C14H17N4O4S2)] C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 352.30419999999975 -1 1 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:1.011,2.8042,-.5917;-1.3412,-3.2503,.4935;1.3403,.3252,-2.7987;2.6259,-1.2306,2.1317;2.0351,-.868,-1.0351;.9399,.2318,2.3767;-1.3254,1.7933,.0388;-1.3533,-.6886,1.2994;.0637,.282,-.9538;.589,-1.8925,1.5908;-2.4702,.9941,.0083;-2.505,-.2693,.6236;-3.6414,1.4869,-.5626;-3.6811,-1.0081,.6233;-4.8145,.7518,-.55;-4.8297,-.5052,.0335;-.09,1.5018,-.5544;-.7193,-1.8552,1.1405;1.223,-.115,-1.5296;1.3591,-.8485,2.0398;2.5763,.1175,-3.4491;3.5848,-.2168,2.4439;3.6213,1.131,-3.0185;3.9312,.65,1.2521;-3.612,2.456,-1.0459;-3.6909,-1.9762,1.1002;-1.4712,2.7842,.1347;-.7641,.0762,1.626;-5.708,1.1553,-1.0094;-5.7374,-1.0946,.0444;1.0747,-2.7248,1.2951;2.3615,.232,-4.5142;2.9402,-.9012,-3.2922;4.4579,-.7753,2.784;3.2293,.3917,3.2779;3.241,2.146,-3.1227;3.8974,.9927,-1.9749;4.5199,1.0238,-3.6304;3.0857,1.2468,.9066;4.7318,1.3347,1.5398;4.2804,.045,.4171; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517933/Gau-3560887.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517933/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization thiophanate CONF25 gas 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 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 18 20 31 12 13 14 15 25 16 26 16 29 30 23 32 33 24 34 35 36 37 38 39 40 41 1.7058 1.6588 1.3485 1.412 1.3263 1.4299 1.2128 1.2068 1.3965 1.401 1.0062 1.3996 1.3372 1.0192 1.2927 1.354 1.3841 1.3728 1.0081 1.4057 1.393 1.389 1.3845 1.0833 1.3856 1.0792 1.3859 1.0827 1.0823 1.518 1.0926 1.0931 1.5139 1.0908 1.0919 1.089 1.0884 1.0924 1.091 1.092 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 19 20 11 11 17 12 12 18 17 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 20 31 31 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.4889 116.8319 126.4811 116.5379 111.904 126.4495 113.9303 114.7461 120.6578 128.0374 112.4732 116.9723 121.6702 119.7193 118.4619 117.4047 122.5165 119.9277 121.3876 118.4585 120.1341 120.5944 118.9909 120.4107 119.6522 119.8356 120.5047 119.9529 119.5545 120.4876 114.8037 129.5656 115.5918 127.0332 117.2971 115.6593 121.8844 112.2699 125.5911 124.7754 109.8391 125.2531 111.9469 105.1601 111.2499 109.9908 110.6276 107.6366 112.7994 103.9949 110.0914 110.8245 110.8965 107.9275 110.7789 111.2098 109.9948 107.3826 108.9708 108.4191 112.6554 108.6231 111.0375 107.9753 108.0419 108.3808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 17 17 20 20 31 31 18 18 31 31 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 23 32 33 6 10 24 34 35 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -13.1586 172.334 -78.6736 161.917 45.6748 -10.75 173.2543 -77.655 162.1993 46.7984 64.7399 -119.7606 -142.6505 32.8491 168.8621 -13.1858 15.1961 -166.8519 -128.7412 55.7344 25.0394 -150.485 -20.1814 161.0328 -173.7795 7.4347 -1.7546 -179.3429 -75.4316 110.3045 173.1348 -7.9559 11.9041 -169.1866 -167.7307 16.2972 -7.2189 176.8089 1.4473 177.0928 -174.107 1.5386 -176.6248 4.9897 -0.9814 -179.3669 174.7013 -4.5707 -0.7138 -179.9857 -0.4207 -179.4278 177.938 -1.0691 -0.7107 -179.9027 178.5508 -0.6412 1.2756 -179.5401 -179.7241 -0.5397 -52.2156 67.1252 -172.7511 64.3111 -176.3481 -56.2243 -176.9102 -57.5694 62.5543 65.6868 -174.7394 -55.6531 -178.1744 -58.6005 60.4858 -58.3244 61.2494 -179.6642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 670 A 646 A 1028 670 2551.8152339877 41 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=131 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 NBasis= 646 RedAO= T EigKep= 2.97D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.30D-07 NBFU= 644 Berny optimization. local minimum Step number 20 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00326 0.00482 0.00984 0.01256 0.01459 0.01834 0.01869 0.01922 0.01984 0.02042 0.02072 0.02236 0.02245 0.02252 0.02271 0.02279 0.02282 0.02295 0.02401 0.02429 0.02505 0.02757 0.03774 0.04467 0.05139 0.05187 0.05318 0.05629 0.05703 0.05735 0.05805 0.05825 0.05912 0.06147 0.08632 0.11696 0.11750 0.11847 0.13838 0.13925 0.14340 0.15376 0.15550 0.15861 0.15921 0.15989 0.15991 0.16002 0.16017 0.16029 0.16038 0.16105 0.16258 0.17085 0.21959 0.22038 0.22501 0.22667 0.23245 0.23485 0.24047 0.24499 0.24638 0.24814 0.25013 0.25091 0.25158 0.26578 0.27018 0.27902 0.30086 0.30840 0.31943 0.34226 0.34457 0.34517 0.34551 0.34684 0.34802 0.34848 0.34872 0.34995 0.35039 0.35127 0.35602 0.35683 0.35736 0.35885 0.37080 0.38481 0.40309 0.41629 0.42433 0.43252 0.44352 0.44670 0.45840 0.46227 0.46345 0.46637 0.47089 0.47223 0.47893 0.48141 0.49428 0.51236 0.55412 0.56930 0.59435 0.61133 0.70479 0.80965 0.98093 1.00143 1.03798 2.24133 -2.78437742e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.27008 3.17544 2.58216 2.71292 2.53644 2.74715 2.30723 2.29414 2.66220 2.67681 1.90673 2.66740 2.54516 1.93325 2.45472 2.57161 2.64006 2.61119 1.90786 2.67207 2.64589 2.63678 2.62909 2.05016 2.63086 2.04102 2.63397 2.05019 2.04924 2.87835 2.06547 2.06601 2.86997 2.06261 2.06431 2.06399 2.06082 2.07111 2.06225 2.07043 2.06161 2.03101 2.02149 2.20537 2.02733 1.94430 2.23218 1.98506 1.98883 2.13521 2.23575 1.97585 2.02441 2.12382 2.08956 2.06770 2.04746 2.13923 2.09376 2.11713 2.06376 2.10192 2.10448 2.07211 2.10655 2.08964 2.09103 2.10236 2.09330 2.08709 2.10276 2.00845 2.25757 2.01693 2.22947 2.04818 2.00553 2.12455 1.95858 2.19560 2.17767 1.91357 2.19041 1.94209 1.82346 1.91291 1.94034 1.93799 1.90348 1.95213 1.80224 1.89515 1.95557 1.94586 1.90680 1.92555 1.92148 1.92294 1.88535 1.90475 1.90317 1.94650 1.90139 1.92825 1.89477 1.88385 1.90851 -0.13453 3.10279 -1.37493 2.81290 0.77536 -0.18594 3.01244 -1.33202 2.84522 0.82259 1.12120 -2.09118 -2.54337 0.52744 2.92823 -0.23472 0.28901 -2.87394 -2.29059 0.93058 0.40973 -2.65229 -0.30568 2.84070 -3.00521 0.14117 0.05695 -3.05962 -1.53561 1.70639 2.99674 -0.14911 0.19717 -2.94868 -2.92556 0.27333 -0.13401 3.06489 0.03378 3.09797 -3.03789 0.02630 -3.08908 0.08198 -0.01600 -3.12813 3.04644 -0.08461 -0.01354 3.13860 -0.00737 -3.12994 3.10412 -0.01845 -0.01020 3.14087 3.12064 -0.01148 0.02064 -3.13052 -3.14010 -0.00807 -0.96297 1.11628 -3.06723 1.06175 3.14099 -1.04251 -3.09884 -1.01960 1.08008 1.15378 -3.03828 -0.94144 -3.11522 -1.02410 1.07274 -0.97193 1.11919 -3.06715 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 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0.00003 0.00002 -0.00005 -0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00009 -0.00005 0.00000 0.00017 0.00019 -0.00011 -0.00017 -0.00016 -0.00005 -0.00003 0.00004 0.00002 0.00003 -0.00026 -0.00027 0.00022 0.00021 0.00045 0.00053 -0.00002 0.00007 -0.00006 -0.00001 0.00017 0.00021 0.00016 0.00024 -0.00008 0.00001 0.00025 0.00015 -0.00043 -0.00040 0.00001 -0.00006 0.00013 0.00005 -0.00005 -0.00003 -0.00017 -0.00015 -0.00003 -0.00008 -0.00002 -0.00007 0.00006 0.00005 0.00004 0.00004 -0.00000 0.00002 0.00005 0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00019 -0.00020 -0.00022 -0.00013 -0.00013 -0.00016 -0.00019 -0.00019 -0.00022 0.00003 0.00014 0.00012 0.00007 0.00018 0.00016 0.00004 0.00015 0.00013 3.27009 3.17543 2.58215 2.71284 2.53641 2.74710 2.30725 2.29415 2.66218 2.67679 1.90672 2.66737 2.54515 1.93326 2.45471 2.57159 2.64007 2.61118 1.90786 2.67206 2.64589 2.63677 2.62909 2.05016 2.63086 2.04102 2.63397 2.05019 2.04924 2.87837 2.06547 2.06602 2.86999 2.06261 2.06432 2.06399 2.06083 2.07110 2.06225 2.07041 2.06162 2.03103 2.02147 2.20546 2.02739 1.94436 2.23220 1.98512 1.98883 2.13519 2.23574 1.97585 2.02439 2.12382 2.08956 2.06770 2.04746 2.13923 2.09376 2.11712 2.06375 2.10193 2.10448 2.07211 2.10654 2.08964 2.09102 2.10237 2.09329 2.08708 2.10277 2.00844 2.25758 2.01693 2.22948 2.04817 2.00553 2.12451 1.95857 2.19564 2.17763 1.91360 2.19043 1.94209 1.82350 1.91294 1.94036 1.93794 1.90344 1.95211 1.80228 1.89515 1.95557 1.94586 1.90677 1.92558 1.92143 1.92296 1.88536 1.90475 1.90317 1.94649 1.90139 1.92821 1.89486 1.88380 1.90852 -0.13436 3.10299 -1.37505 2.81273 0.77520 -0.18599 3.01241 -1.33198 2.84525 0.82262 1.12094 -2.09145 -2.54314 0.52765 2.92867 -0.23419 0.28899 -2.87388 -2.29065 0.93057 0.40989 -2.65208 -0.30553 2.84094 -3.00529 0.14117 0.05720 -3.05947 -1.53604 1.70599 2.99676 -0.14918 0.19730 -2.94863 -2.92561 0.27330 -0.13417 3.06474 0.03374 3.09789 -3.03791 0.02624 -3.08902 0.08203 -0.01595 -3.12809 3.04644 -0.08459 -0.01349 3.13866 -0.00738 -3.12994 3.10412 -0.01844 -0.01021 3.14087 3.12061 -0.01149 0.02063 -3.13054 -3.14013 -0.00811 -0.96316 1.11608 -3.06745 1.06162 3.14086 -1.04267 -3.09903 -1.01979 1.07987 1.15381 -3.03814 -0.94132 -3.11515 -1.02392 1.07290 -0.97189 1.11934 -3.06702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.000984 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.357016e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 18 20 31 12 13 14 15 25 16 26 16 29 30 23 32 33 24 34 35 36 37 38 39 40 41 1.7304 1.6804 1.3664 1.4356 1.3422 1.4537 1.2209 1.214 1.4088 1.4165 1.009 1.4115 1.3468 1.023 1.299 1.3608 1.3971 1.3818 1.0096 1.414 1.4001 1.3953 1.3913 1.0849 1.3922 1.0801 1.3938 1.0849 1.0844 1.5232 1.093 1.0933 1.5187 1.0915 1.0924 1.0922 1.0905 1.096 1.0913 1.0956 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 19 20 11 11 17 12 12 18 17 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 20 31 31 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.3685 115.8229 126.3586 116.1575 111.4004 127.8944 113.7358 113.9513 122.3388 128.0993 113.208 115.9903 121.686 119.7229 118.4704 117.311 122.5687 119.9634 121.3024 118.2448 120.4312 120.5776 118.7232 120.6963 119.7277 119.807 120.4563 119.9372 119.5814 120.4792 115.0755 129.3494 115.5614 127.7392 117.3518 114.9085 121.7279 112.2181 125.7988 124.7712 109.6396 125.5014 111.2735 104.4764 109.6017 111.1732 111.0387 109.0612 111.8488 103.2606 108.5842 112.046 111.4895 109.2514 110.326 110.0928 110.1764 108.0226 109.1343 109.0438 111.5261 108.9417 110.4804 108.5622 107.9368 109.3498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 17 17 20 20 31 31 18 18 31 31 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 9 23 32 33 6 10 24 34 35 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 -7.7082 177.777 -78.7779 161.167 44.4249 -10.6537 172.6 -76.319 163.0193 47.131 64.24 -119.8156 -145.7241 30.2204 167.7752 -13.4485 16.5588 -164.6649 -131.241 53.3182 23.4757 -151.9651 -17.5143 162.7599 -172.186 8.0882 3.2632 -175.3035 -87.9841 97.769 171.7007 -8.5435 11.2971 -168.9471 -167.6223 15.6608 -7.678 175.6051 1.9354 177.5006 -174.0582 1.5071 -176.991 4.697 -0.9166 -179.2286 174.548 -4.8478 -0.7758 179.8284 -0.4225 -179.3325 177.8529 -1.0571 -0.5844 179.9586 178.7995 -0.6575 1.1826 -179.3654 -179.9147 -0.4626 -55.174 63.9581 -175.7392 60.8337 179.9657 -59.7315 -177.5507 -58.4186 61.8841 66.1069 -174.0808 -53.9406 -178.489 -58.6767 61.4636 -55.6875 64.1248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0540836803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 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0.2672318 0.1708049 0.1441370 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= 663 663 663 663 663 MxSgAt= 41 MxSgA2= 41. 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 NBasis= 646 RedAO= T EigKep= 3.03D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 9.07D-07 NBFU= 644 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= 663 663 663 663 663 MxSgAt= 41 MxSgA2= 41. 1 -2.11827133e-02 8.69895556e-01 -1.93457918e-01 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 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009850291 0.011565852 0.000087737 -0.004431913 -0.014029158 -0.006986313 -0.007059759 0.005572927 -0.009278143 0.007905141 -0.010595849 -0.001764827 0.010825698 -0.007945534 0.007255491 -0.004086543 0.013596019 0.002990021 -0.001524148 0.004539628 0.004240721 -0.000070360 0.004944884 0.003883614 -0.003470049 -0.007955941 0.000634867 0.003063036 -0.004214002 0.000116747 -0.003204559 -0.000520822 0.000110223 -0.003408095 0.000700743 -0.000343021 -0.001163644 0.005110722 -0.002812282 -0.001425279 -0.004661136 0.002234455 -0.004003488 0.002370419 -0.002384370 -0.004353696 -0.003438372 0.000580758 -0.003425801 0.001624442 0.001463946 0.000931875 0.000284213 0.003126348 -0.004109464 -0.001961802 0.001770692 -0.005039471 -0.003220096 0.000004916 0.009863897 -0.002689722 -0.008967037 0.009197046 0.006414396 0.004602366 0.002764905 0.002279997 0.001694243 0.000078873 0.002478500 -0.003405427 0.000590651 0.001171601 -0.000407225 0.000274210 -0.000091398 0.000373460 -0.000292495 0.002373051 0.000067072 0.002268796 0.001129423 0.000233595 -0.001324411 0.000593006 -0.000750312 -0.001356172 -0.000923640 -0.000039472 0.002368395 -0.000458049 -0.000015940 -0.001524953 0.000508824 -0.000852183 -0.001350324 -0.001257480 0.002314984 0.000404259 -0.001635305 0.000074720 -0.002931386 -0.000246643 0.000189592 -0.001608642 0.001390303 -0.000367844 -0.000776516 -0.001033341 0.001842788 0.002018498 -0.000643015 -0.001748123 -0.001790491 -0.000740572 0.000613116 0.001778393 0.001722471 0.000982875 -0.000452305 -0.002109546 -0.001366830 0.014029158 0.004180287 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1860.55852420318 -1860.55852689687 -0.000002693691 -1860.55852687594 0.000000020932 -1860.55852694206 -0.000000066122 -1860.55852694436 -0.000000002299 -1860.55852694466 -0.000000000303 -1860.55852694474 -0.000000000074 -1860.55852694488 -0.000000000147 -1860.55852694490 -0.000000000016 -1860.55852694 9 1.855253284570e+03 -9.470055010694e+03 3.221342906855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT156735.400S 2024-10-31T00:20:23.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.759589 -0.530114 -0.008598 -0.072711 -0.226859 -0.216369 -0.042387 0.077564 0.061142 -0.014100 0.336590 0.349939 -0.325130 -0.144022 -0.289867 -0.372664 -0.325139 -0.050170 -0.122522 0.040984 -0.254900 -0.102017 -0.335967 -0.423624 0.111139 0.136911 0.272962 0.290964 0.101935 0.103074 0.258727 0.124272 0.145567 0.132760 0.158108 0.163848 0.154228 0.104377 0.222918 0.115982 0.152759 -1.00000 -88.69338 -88.64319 -19.07503 -19.03525 -19.01738 -18.97453 -14.26647 -14.25326 -14.22085 -14.15748 -10.23976 -10.19870 -10.18905 -10.14204 -10.13833 -10.12347 -10.12066 -10.11687 -10.08527 -10.08219 -10.08208 -10.08033 -10.05900 -10.05593 -7.78121 -7.73032 -5.74539 -5.73970 -5.73622 -5.69481 -5.68799 -5.68611 -1.02785 -0.97924 -0.93897 -0.89784 -0.88808 -0.85383 -0.82711 -0.77731 -0.74744 -0.68733 -0.66118 -0.65888 -0.65037 -0.63483 -0.57985 -0.56954 -0.54773 -0.54441 -0.51775 -0.50294 -0.49703 -0.48061 -0.46003 -0.44347 -0.43454 -0.42877 -0.41023 -0.39699 -0.39222 -0.37490 -0.36722 -0.36505 -0.35651 -0.35410 -0.34826 -0.33865 -0.33333 -0.33159 -0.30971 -0.30284 -0.29575 -0.28862 -0.28417 -0.28183 -0.27723 -0.27305 -0.26834 -0.26394 -0.25273 -0.24805 -0.24601 -0.22984 -0.21672 -0.21010 -0.20169 -0.18202 -0.17715 -0.16455 -0.15019 -0.14045 -0.12680 -0.11727 -0.11349 -0.07313 -0.07021 0.05631 0.07751 0.08510 0.08847 0.09360 0.09545 0.10246 0.10639 0.11331 0.11793 0.11937 0.12526 0.12798 0.13138 0.13715 0.14064 0.14153 0.14302 0.14438 0.14609 0.15254 0.15536 0.15825 0.16034 0.16652 0.17052 0.17174 0.17449 0.17976 0.18093 0.18775 0.19306 0.19496 0.19723 0.20018 0.20454 0.21191 0.21499 0.21784 0.22135 0.22167 0.22329 0.22543 0.23076 0.23208 0.23721 0.24009 0.24128 0.24462 0.24675 0.24986 0.25353 0.25957 0.26182 0.26341 0.26597 0.26645 0.27152 0.27657 0.27911 0.28218 0.28371 0.28589 0.28956 0.29083 0.29188 0.29310 0.29735 0.30031 0.30341 0.30390 0.30980 0.31276 0.31407 0.32218 0.32534 0.32673 0.33039 0.33363 0.33459 0.33862 0.34224 0.34262 0.34541 0.35036 0.35205 0.35527 0.35915 0.36252 0.36837 0.37099 0.37151 0.37769 0.38125 0.38372 0.38745 0.39040 0.39300 0.39700 0.40303 0.40467 0.40869 0.41287 0.41514 0.41845 0.42311 0.42962 0.43167 0.43688 0.43820 0.44146 0.44496 0.44933 0.45500 0.45929 0.46666 0.47073 0.47356 0.47435 0.47523 0.47784 0.48223 0.48985 0.49354 0.49707 0.50084 0.50167 0.50544 0.50816 0.51095 0.51598 0.52738 0.52853 0.53201 0.54116 0.54776 0.55300 0.55670 0.55904 0.56408 0.56885 0.57803 0.58451 0.60054 0.60346 0.60863 0.61276 0.62083 0.62856 0.62959 0.63418 0.64352 0.65207 0.65501 0.66198 0.66433 0.67519 0.67739 0.68627 0.69064 0.69909 0.69992 0.70958 0.71635 0.72490 0.73345 0.73981 0.74886 0.75117 0.75718 0.76077 0.76878 0.77270 0.77697 0.78858 0.79152 0.79414 0.80293 0.80444 0.80847 0.81193 0.81444 0.82337 0.82498 0.82834 0.83374 0.83649 0.84308 0.84604 0.85158 0.85621 0.86286 0.86685 0.87788 0.88452 0.88809 0.89411 0.89928 0.90362 0.91944 0.91992 0.93090 0.93693 0.94512 0.95372 0.95949 0.96419 0.97480 0.97882 0.98910 0.99404 0.99978 1.01017 1.01825 1.01985 1.03335 1.04397 1.05066 1.05243 1.06285 1.06780 1.07198 1.08421 1.09327 1.10353 1.10510 1.11301 1.11804 1.11988 1.12497 1.13358 1.13855 1.14632 1.15147 1.15639 1.16171 1.16883 1.18035 1.18699 1.19596 1.20068 1.20655 1.21785 1.22683 1.22847 1.25206 1.25725 1.26035 1.27045 1.28525 1.30099 1.30611 1.31785 1.32964 1.33605 1.34658 1.35839 1.37089 1.38368 1.38988 1.39612 1.40724 1.41894 1.42919 1.43416 1.43940 1.44930 1.46211 1.46927 1.47819 1.48529 1.48999 1.50314 1.51533 1.54223 1.54914 1.55451 1.56757 1.58337 1.59023 1.59596 1.60678 1.61056 1.61997 1.63244 1.63285 1.64789 1.65110 1.65673 1.66387 1.67493 1.67944 1.68250 1.69159 1.69495 1.70491 1.70623 1.71979 1.72580 1.73583 1.74421 1.74992 1.75451 1.76053 1.76885 1.77120 1.78643 1.79306 1.80607 1.81620 1.82397 1.83570 1.83834 1.84755 1.84902 1.85751 1.85994 1.87123 1.88121 1.88898 1.89512 1.90564 1.91404 1.92152 1.92576 1.94496 1.94868 1.95380 1.95873 1.96574 1.97909 1.98976 1.99456 2.00531 2.01178 2.01912 2.02215 2.03482 2.04012 2.05364 2.06392 2.06668 2.07088 2.08210 2.08786 2.09670 2.10486 2.11555 2.12569 2.13934 2.14132 2.15505 2.16044 2.17661 2.18766 2.19745 2.20214 2.21495 2.23818 2.24025 2.24902 2.26331 2.29215 2.30028 2.31023 2.31521 2.35925 2.38863 2.39730 2.39946 2.42308 2.43275 2.44447 2.45460 2.47814 2.49176 2.49381 2.52109 2.53177 2.56809 2.57198 2.58421 2.58957 2.59908 2.60315 2.61214 2.61995 2.63269 2.64158 2.66951 2.67872 2.69018 2.69946 2.71226 2.72562 2.73613 2.74950 2.75349 2.75686 2.77008 2.77783 2.78450 2.79088 2.80470 2.80834 2.81574 2.82010 2.82806 2.83665 2.84434 2.84767 2.85440 2.86637 2.88116 2.88585 2.89670 2.90283 2.92039 2.92704 2.93350 2.94388 2.95555 2.96466 2.96709 2.98016 2.98864 3.00269 3.01613 3.02051 3.04002 3.06153 3.06753 3.08274 3.09705 3.10930 3.14045 3.15147 3.15802 3.17225 3.18444 3.19205 3.20351 3.21692 3.22848 3.25294 3.25898 3.30708 3.31724 3.32063 3.33836 3.36938 3.38500 3.40725 3.41430 3.45580 3.46347 3.47043 3.48678 3.49181 3.50057 3.52104 3.54080 3.56851 3.60599 3.61625 3.63850 3.68712 3.71972 3.74669 3.75419 3.78802 3.91282 3.92123 3.92480 3.93026 3.94394 3.95521 3.99133 4.00946 4.04632 4.05465 4.07298 4.10491 4.12128 4.13560 4.14720 4.19229 4.22564 4.23768 4.25360 4.27537 4.32214 4.34519 4.37989 4.55439 4.75225 4.90172 4.90496 4.95005 4.98464 5.08598 5.17784 5.20714 5.23658 5.24561 5.29035 5.32285 5.39171 5.44318 5.53154 5.56159 5.80958 5.82165 6.02149 6.05798 8.14440 8.19340 17.49489 17.54497 17.55455 17.60857 17.69392 17.73095 23.71506 23.85419 23.92476 23.93484 23.96834 23.97338 24.02805 24.04880 24.05494 24.08301 24.09985 24.14281 24.19149 24.28624 35.68719 35.72951 35.76559 35.83033 50.01134 50.06282 50.13966 50.15086 189.32709 189.37938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.719568 -0.519246 -0.005279 -0.091324 -0.200902 -0.204205 -0.044460 0.092885 0.067277 -0.010957 0.338875 0.349219 -0.343648 -0.134780 -0.293821 -0.387033 -0.389886 -0.035331 -0.158691 0.000037 -0.228702 -0.086124 -0.343447 -0.430009 0.112542 0.138473 0.273629 0.291741 0.104185 0.105422 0.263210 0.127816 0.149931 0.133274 0.158914 0.151825 0.163137 0.106660 0.227922 0.115964 0.154475 -1.00000 -6.72813125e-02 9.76208555e-01 2.22083105e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1710 2.4813 0.0564 2.4878 -171.6758 -181.7928 -180.7177 14.6310 9.3849 -13.2970 6.3863 -3.7307 -2.6556 14.6310 9.3849 -13.2970 56.6194 28.8650 16.4002 6.3472 4.9192 -0.1416 24.9568 3.1077 -0.5895 -18.3043 -6621.9255 -3587.3980 -2087.1766 117.0913 -79.5059 162.8998 -145.7225 87.1928 -134.9331 -1664.7180 -1469.1547 -977.3681 -64.5439 91.0347 63.6756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1860.5585269 4.481E-9 9.347E-6 7.9975987,-14.9445061,6.9469073,-10.031878,2.9207831,2.2054355 C01 [X(C14H17N4O4S2)] 0.0768296 -0.6904633 0.6894641 0.000002735 0.000004733 0.000003227 -0.000000864 -0.000006534 -0.000001392 0.000030102 0.000000861 -0.000009571 0.000014128 0.000019140 0.000004764 0.000026038 -0.000015530 0.000005186 0.000006973 0.000013588 0.000005477 -0.000000156 0.000001547 -0.000007294 -0.000000633 -0.000003262 -0.000011345 0.000002662 -0.000008621 -0.000005790 -0.000001261 -0.000005506 0.000000372 -0.000008384 -0.000006987 0.000004553 -0.000004132 -0.000000138 -0.000002829 0.000003482 0.000003681 -0.000001304 0.000008521 0.000004732 0.000004183 -0.000002063 -0.000004676 0.000006576 -0.000004293 0.000003904 -0.000004064 0.000002580 -0.000004981 0.000002440 -0.000001609 0.000015922 0.000000693 -0.000044780 0.000020519 0.000006212 -0.000003859 -0.000021597 -0.000009748 -0.000033429 -0.000001803 0.000003153 -0.000015885 -0.000027246 0.000004312 0.000011579 0.000011258 -0.000003691 0.000010477 0.000027636 -0.000005973 0.000000884 -0.000000413 0.000000459 -0.000000565 -0.000000365 0.000002667 0.000000622 0.000000602 0.000003258 0.000002696 -0.000001063 0.000005924 0.000002217 0.000001125 -0.000000289 0.000001444 -0.000000360 0.000002757 0.000002967 0.000004049 0.000000373 -0.000001576 -0.000002451 -0.000001148 0.000004692 0.000001200 -0.000000322 0.000001989 0.000001186 0.000000596 0.000001646 0.000001646 0.000000195 0.000000979 -0.000000416 -0.000002099 -0.000003856 -0.000004457 0.000001444 -0.000002862 0.000000521 0.000002378 -0.000002878 -0.000009429 -0.000003461 -0.000002415 -0.000009378 0.000000572 -0.000003912 -0.000002636 -0.000001450 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.9923,2.9557,-.4423;-1.2423,-3.2916,.2975;1.3384,.3062,-2.8206;2.6577,-1.2288,2.1522;2.1184,-.6283,-.9152;.9226,.2097,2.3845;-1.3519,1.8478,.1547;-1.3349,-.738,1.235;.0722,.4198,-.9473;.6325,-1.9173,1.534;-2.4937,1.0274,.0672;-2.5045,-.2882,.5853;-3.6798,1.5433,-.469;-3.6713,-1.0511,.5258;-4.8436,.7824,-.5142;-4.8352,-.5232,-.0263;-.1002,1.6139,-.4658;-.6751,-1.8963,1.0425;1.2542,.0165,-1.4879;1.3713,-.8634,2.037;2.5713,-.037,-3.4711;3.5869,-.1701,2.5115;3.6561,.991,-3.177;3.8938,.7368,1.3326;-3.6642,2.5484,-.8771;-3.6563,-2.0546,.9251;-1.5216,2.8344,.2807;-.7495,.0179,1.5991;-5.7464,1.2026,-.9449;-5.7327,-1.1307,-.0649;1.1608,-2.7203,1.2253;2.3228,-.0553,-4.5353;2.8839,-1.0374,-3.1602;4.4698,-.7158,2.8493;3.1679,.3913,3.3497;3.3152,1.9916,-3.4519;3.8896,.9949,-2.1118;4.565,.7534,-3.7415;3.012,1.2978,1.0188;4.6741,1.4482,1.6248;4.24,.1506,.4801; Gaussian 16 GINC-HAMILTON11 APULGAR Optimization thiophanate CONF25 gas EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.9923,2.9557,-.4423;-1.2423,-3.2916,.2975;1.3384,.3062,-2.8206;2.6577,-1.2288,2.1522;2.1184,-.6283,-.9152;.9226,.2097,2.3845;-1.3519,1.8478,.1547;-1.3349,-.738,1.235;.0722,.4198,-.9473;.6325,-1.9172,1.534;-2.4937,1.0274,.0672;-2.5045,-.2882,.5853;-3.6798,1.5433,-.469;-3.6713,-1.0511,.5258;-4.8436,.7824,-.5142;-4.8352,-.5232,-.0263;-.1002,1.6139,-.4658;-.6751,-1.8963,1.0425;1.2542,.0165,-1.4879;1.3713,-.8634,2.037;2.5713,-.037,-3.4711;3.5869,-.1701,2.5115;3.6561,.991,-3.177;3.8938,.7368,1.3326;-3.6642,2.5484,-.8771;-3.6563,-2.0546,.9251;-1.5216,2.8344,.2807;-.7495,.0179,1.5991;-5.7464,1.2026,-.9449;-5.7327,-1.1307,-.0649;1.1608,-2.7203,1.2253;2.3228,-.0553,-4.5353;2.8839,-1.0374,-3.1602;4.4698,-.7158,2.8493;3.1679,.3913,3.3497;3.3152,1.9916,-3.4519;3.8896,.9949,-2.1118;4.565,.7534,-3.7415;3.012,1.2978,1.0188;4.6741,1.4482,1.6248;4.24,.1506,.4801; Optimization thiophanate CONF25 gas 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 18 20 31 12 13 14 15 25 16 26 16 29 30 23 32 33 24 34 35 36 37 38 39 40 41 1.7304 1.6804 1.3664 1.4356 1.3422 1.4537 1.2209 1.214 1.4088 1.4165 1.009 1.4115 1.3468 1.023 1.299 1.3608 1.3971 1.3818 1.0096 1.414 1.4001 1.3953 1.3913 1.0849 1.3922 1.0801 1.3938 1.0849 1.0844 1.5232 1.093 1.0933 1.5187 1.0915 1.0924 1.0922 1.0905 1.096 1.0913 1.0956 1.091 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|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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 19 20 11 11 17 12 12 18 17 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 20 31 31 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.3685 115.8229 126.3586 116.1575 111.4004 127.8944 113.7358 113.9513 122.3388 128.0993 113.208 115.9903 121.686 119.7229 118.4704 117.311 122.5687 119.9634 121.3024 118.2448 120.4312 120.5776 118.7232 120.6963 119.7277 119.807 120.4563 119.9372 119.5814 120.4792 115.0755 129.3494 115.5614 127.7392 117.3518 114.9085 121.7279 112.2181 125.7988 124.7712 109.6396 125.5014 111.2735 104.4764 109.6017 111.1732 111.0387 109.0612 111.8488 103.2606 108.5842 112.046 111.4895 109.2514 110.326 110.0928 110.1764 108.0226 109.1343 109.0438 111.5261 108.9417 110.4804 108.5622 107.9368 109.3498 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|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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 17 17 20 20 31 31 18 18 31 31 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 23 32 33 6 10 24 34 35 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -7.7082 177.777 -78.7779 161.167 44.4249 -10.6537 172.6 -76.319 163.0193 47.131 64.24 -119.8156 -145.7241 30.2204 167.7752 -13.4485 16.5588 -164.6649 -131.241 53.3182 23.4757 -151.9651 -17.5143 162.7599 -172.186 8.0882 3.2632 -175.3035 -87.9841 97.769 171.7007 -8.5435 11.2971 -168.9471 -167.6223 15.6608 -7.678 175.6051 1.9354 177.5006 -174.0582 1.5071 -176.991 4.697 -0.9166 -179.2286 174.548 -4.8478 -0.7758 179.8284 -0.4225 -179.3325 177.8529 -1.0571 -0.5844 179.9586 178.7995 -0.6575 1.1826 -179.3654 -179.9147 -0.4626 -55.174 63.9581 -175.7392 60.8337 179.9657 -59.7315 -177.5507 -58.4186 61.8841 66.1069 -174.0808 -53.9406 -178.489 -58.6767 61.4636 -55.6875 64.1248 -175.7349 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|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|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. 0.00133 0.00214 0.00278 0.00567 0.00679 0.00736 0.00759 0.00782 0.00911 0.00988 0.01311 0.01668 0.01689 0.01723 0.01904 0.02070 0.02147 0.02299 0.02417 0.02548 0.02654 0.02858 0.03225 0.04188 0.04344 0.04400 0.04440 0.04585 0.04630 0.04666 0.05143 0.05902 0.06166 0.06454 0.06548 0.08734 0.09610 0.09745 0.10935 0.11496 0.11607 0.11762 0.11893 0.12133 0.12299 0.12389 0.12461 0.12490 0.12729 0.12974 0.13554 0.13859 0.14433 0.16066 0.16556 0.16878 0.17704 0.18682 0.18979 0.19141 0.19778 0.20928 0.21556 0.21887 0.22646 0.22988 0.23801 0.23868 0.23946 0.24667 0.26665 0.28074 0.28503 0.29236 0.29365 0.29832 0.31193 0.32604 0.32849 0.32931 0.33021 0.33114 0.33189 0.33266 0.33716 0.33762 0.34247 0.34438 0.34554 0.35114 0.35287 0.35500 0.35658 0.36008 0.36267 0.37137 0.38277 0.39706 0.41390 0.41947 0.43240 0.45318 0.46272 0.46626 0.46866 0.47274 0.48290 0.49282 0.50138 0.51630 0.56385 0.64196 0.75525 0.79518 0.82887 0.92244 1.21403 Angle between quadratic step and forces= 74.67 degrees. 1 2 0.00041553 0.00000011 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.27008 3.17544 2.58216 2.71292 2.53644 2.74715 2.30723 2.29414 2.66220 2.67681 1.90673 2.66740 2.54516 1.93325 2.45472 2.57161 2.64006 2.61119 1.90786 2.67207 2.64589 2.63678 2.62909 2.05016 2.63086 2.04102 2.63397 2.05019 2.04924 2.87835 2.06547 2.06601 2.86997 2.06261 2.06431 2.06399 2.06082 2.07111 2.06225 2.07043 2.06161 2.03101 2.02149 2.20537 2.02733 1.94430 2.23218 1.98506 1.98883 2.13521 2.23575 1.97585 2.02441 2.12382 2.08956 2.06770 2.04746 2.13923 2.09376 2.11713 2.06376 2.10192 2.10448 2.07211 2.10655 2.08964 2.09103 2.10236 2.09330 2.08709 2.10276 2.00845 2.25757 2.01693 2.22947 2.04818 2.00553 2.12455 1.95858 2.19560 2.17767 1.91357 2.19041 1.94209 1.82346 1.91291 1.94034 1.93799 1.90348 1.95213 1.80224 1.89515 1.95557 1.94586 1.90680 1.92555 1.92148 1.92294 1.88535 1.90475 1.90317 1.94650 1.90139 1.92825 1.89477 1.88385 1.90851 -0.13453 3.10279 -1.37493 2.81290 0.77536 -0.18594 3.01244 -1.33202 2.84522 0.82259 1.12120 -2.09118 -2.54337 0.52744 2.92823 -0.23472 0.28901 -2.87394 -2.29059 0.93058 0.40973 -2.65229 -0.30568 2.84070 -3.00521 0.14117 0.05695 -3.05962 -1.53561 1.70639 2.99674 -0.14911 0.19717 -2.94868 -2.92556 0.27333 -0.13401 3.06489 0.03378 3.09797 -3.03789 0.02630 -3.08908 0.08198 -0.01600 -3.12813 3.04644 -0.08461 -0.01354 3.13860 -0.00737 -3.12994 3.10412 -0.01845 -0.01020 3.14087 3.12064 -0.01148 0.02064 -3.13052 -3.14010 -0.00807 -0.96297 1.11628 -3.06723 1.06175 3.14099 -1.04251 -3.09884 -1.01960 1.08008 1.15378 -3.03828 -0.94144 -3.11522 -1.02410 1.07274 -0.97193 1.11919 -3.06715 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 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 0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00010 0.00001 -0.00009 0.00005 0.00002 -0.00002 -0.00005 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00005 0.00001 0.00000 0.00006 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00001 0.00013 0.00008 0.00009 0.00000 0.00010 0.00001 -0.00003 -0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 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0.00002 0.00003 -0.00010 0.00001 -0.00009 0.00005 0.00002 -0.00002 -0.00005 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00005 0.00001 0.00000 0.00006 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00001 0.00013 0.00008 0.00009 0.00000 0.00010 0.00001 -0.00003 -0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00006 -0.00000 0.00006 -0.00006 0.00003 0.00003 -0.00002 0.00006 0.00004 0.00004 -0.00010 -0.00001 -0.00002 0.00005 0.00004 -0.00001 -0.00003 -0.00002 0.00005 -0.00011 0.00002 0.00005 -0.00000 0.00000 -0.00004 -0.00000 -0.00005 0.00011 -0.00005 0.00003 0.00043 0.00042 -0.00040 -0.00048 -0.00051 -0.00002 -0.00002 -0.00000 -0.00001 -0.00004 -0.00037 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-3.06778 1.06132 3.14059 -1.04298 -3.09932 -1.02006 1.07956 1.15359 -3.03836 -0.94151 -3.11536 -1.02414 1.07272 -0.97213 1.11910 -3.06723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001941 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.184080e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 670 A 646 A 646 1028 670 97 97 2532.9541079511 41 41 41 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=131 Grimme-D3 -0.0538156266 0.000000 6.675964 0.000000 3.577105 5.415431 0.000000 5.197566 4.785939 5.368983 0.000000 3.786341 4.456283 2.261075 3.171807 0.000000 3.941550 4.615307 5.222583 2.265821 3.608344 0.000000 2.660572 5.142532 4.297208 5.434390 4.395281 3.581726 0.000000 4.676733 2.721777 4.968333 4.125890 4.069453 2.704733 2.802466 0.000000 2.744496 4.129365 2.263900 4.359988 2.299200 3.445016 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5.340951 1.680369 4.881453 3.575524 3.639223 2.964533 3.906984 1.346840 3.143538 1.397057 3.578629 2.478250 4.810796 3.155727 5.193804 4.509369 3.863487 0.000000 3.130586 4.512614 1.366418 4.095269 1.220935 3.891389 3.583746 3.832308 1.360839 3.641136 4.181754 4.303361 5.264371 5.427267 6.222388 6.285585 2.330325 3.712646 0.000000 4.569024 3.968946 4.996539 1.342225 3.054292 1.214005 4.279010 2.825317 3.498603 1.381782 4.732243 4.178547 6.130767 5.267514 6.916883 6.549345 3.816603 2.498667 3.634959 0.000000 4.541231 6.272037 1.435613 5.748872 2.662220 6.088273 5.664758 6.156010 3.580966 5.687284 6.269487 6.502397 7.112377 7.481539 8.024670 8.182873 4.346648 5.862449 2.381299 5.697528 0.000000 5.022693 6.161723 5.806418 1.453731 3.756147 2.694272 5.832532 5.116252 4.966326 3.568831 6.662073 6.389806 8.038940 7.576323 9.007599 8.803266 5.063776 4.827221 4.633785 2.369553 6.069675 0.000000 4.293540 7.376115 2.442895 5.858730 3.178402 6.246024 6.075659 6.882189 4.259322 6.308198 6.953149 7.331052 7.839243 8.459995 8.909505 9.182716 4.674161 6.700699 3.093826 5.987042 1.523160 5.806221 0.000000 4.061107 6.608986 4.895368 2.462348 3.172964 3.195731 5.489925 5.433568 4.461263 4.209569 6.518184 6.522853 7.826632 7.815258 8.930637 8.923583 4.467173 5.281255 3.929582 3.069184 5.042122 1.518720 4.522983 0.000000 4.694455 6.430422 5.816385 7.963086 6.597849 6.094766 2.627218 4.548300 4.300819 6.649615 2.138954 3.395573 1.084899 3.863247 2.154438 3.395601 3.707413 5.689896 5.565448 6.744567 7.231477 8.452923 7.829552 8.080143 0.000000 6.970000 2.784074 6.674564 6.484918 6.226388 5.312493 4.596997 2.686685 4.850755 4.333973 3.403797 2.135876 3.858570 1.080060 3.395526 2.154048 5.295062 2.987713 5.850157 5.285045 7.885378 7.650599 8.920362 8.059863 4.943182 0.000000 2.618596 6.132364 4.918247 6.122030 5.164321 4.158046 1.008996 3.702390 3.143060 5.365594 2.063004 3.287810 2.624267 4.447305 3.984811 4.727375 2.016827 4.865842 4.332853 5.012784 6.250791 6.332536 6.493254 5.902015 2.452133 5.373461 0.000000 3.978892 3.590177 4.896552 3.670049 3.868353 1.857275 2.407900 1.023031 2.705731 2.378862 2.531465 2.049757 3.897521 3.291128 4.670409 4.430327 2.689383 1.994815 3.680281 2.338027 6.061147 4.435351 6.570186 4.706199 4.585920 3.632990 3.204268 0.000000 6.981051 6.482895 7.383432 9.280779 8.075152 7.519699 4.575694 5.289555 5.871032 7.521243 3.410960 3.882524 2.147839 3.398310 1.084914 2.157040 5.681383 6.266682 7.121055 7.988871 8.780729 10.046974 9.666073 9.916522 2.480117 4.298236 4.691831 5.731012 0.000000 7.878195 4.996411 7.723895 8.678958 7.912998 7.217263 5.302019 4.602695 6.072874 6.609930 3.894298 3.399085 3.395267 2.145858 2.156862 1.084410 6.278422 5.233752 7.222016 7.413260 9.041806 9.716784 10.116121 9.905062 4.298128 2.478944 5.794366 5.377770 2.493810 0.000000 5.918294 2.638510 5.055786 2.307574 3.142535 3.160021 5.322372 3.187149 3.970557 1.009596 5.361153 4.445098 6.669350 5.159854 7.165723 6.507321 4.820281 2.020569 3.854938 2.037467 5.589817 3.747601 6.275418 4.408271 7.447139 4.872059 6.240420 3.359568 8.234552 7.191042 0.000000 5.252538 6.822054 2.010007 6.797976 3.670909 7.065052 6.254685 6.865949 4.262014 6.569690 6.749403 7.041201 7.424436 7.907999 8.260098 8.472798 5.021714 6.594611 3.230151 6.689821 1.092997 7.160247 2.171930 6.125971 7.483750 8.340427 6.806173 6.861186 8.921055 9.275384 6.452724 0.000000 5.187458 5.836328 2.075897 5.320645 2.406938 6.012113 6.103630 6.099590 3.863368 5.279973 6.602883 6.604920 7.548827 7.520458 8.368243 8.346888 4.815936 5.573728 2.561865 5.415583 1.093285 5.780533 2.170468 4.934807 7.806934 7.778023 6.799929 6.079967 9.187305 9.156154 5.003378 1.780564 0.000000 6.033852 6.765652 6.557325 2.008135 4.439368 3.695293 6.908324 6.024978 5.919651 4.230597 7.698673 7.344998 9.084628 8.472765 10.014877 9.741092 6.107545 5.579177 5.448669 3.206561 6.634225 1.091487 6.316013 2.177674 9.523813 8.457379 7.422865 5.416832 11.065543 10.618617 4.195866 7.718733 6.223550 0.000000 5.068409 6.506068 6.436417 2.078184 4.508906 2.450719 5.723483 5.101188 5.296069 3.879966 6.575245 6.346621 7.924694 7.538505 8.903249 8.734033 5.170451 5.032311 5.215890 2.554451 6.860249 1.092386 6.572389 2.171480 8.318469 7.643945 6.113890 4.306965 9.928058 9.653824 4.268954 7.942773 6.670875 1.780702 0.000000 3.922157 7.920899 2.673328 6.496867 3.838072 6.554650 5.899945 7.144257 4.388659 6.880038 6.859822 7.440796 7.617658 8.595992 8.755492 9.191756 4.552357 7.158013 3.464949 6.485191 2.160719 6.348959 1.092216 4.980032 7.460012 9.172254 6.167438 6.777164 9.434987 10.153050 6.979966 2.519536 3.073391 6.954771 6.988934 0.000000 3.876348 7.107414 2.735972 4.964270 2.683958 5.443915 5.773818 6.441948 4.032246 5.690427 6.745053 7.057284 7.765006 8.264994 8.880699 9.098162 4.360087 6.256561 2.879565 5.196859 2.156520 4.777414 1.090537 3.453998 7.810105 8.686874 6.195863 6.020499 9.708571 10.064611 5.690854 3.071047 2.498191 5.279753 5.541954 1.766139 0.000000 5.338426 8.148643 3.385130 6.504026 3.985307 7.147752 7.168451 7.861149 5.301279 7.101226 8.025364 8.353679 8.905607 9.450000 9.946778 10.188062 5.764878 7.574000 4.072225 6.797371 2.161655 6.396044 1.095983 5.118259 8.896431 9.861566 7.586503 7.570114 10.693294 11.095470 6.951590 2.512269 2.524090 6.753253 7.236588 1.782936 1.780568 0.000000 2.993699 6.299341 4.304060 2.791775 2.871993 2.723031 4.482449 4.804829 3.643962 4.032869 5.593892 5.756301 6.859574 7.101165 8.020393 8.123235 3.462574 4.878218 3.318886 2.898214 4.704745 2.171106 4.255979 1.091296 7.051938 7.464097 4.843497 4.015445 8.976291 9.140098 4.428932 5.757914 4.788851 3.087218 2.505922 4.534328 3.265284 5.036656 0.000000 4.483418 7.696177 5.673882 3.392679 4.158693 4.023054 6.215570 6.406178 5.371273 5.260128 7.347193 7.458421 8.612832 8.780650 9.777852 9.850881 5.214589 6.335460 4.840933 4.052405 5.709277 2.141764 4.929782 1.095624 8.774820 9.063882 6.489625 5.609092 10.735454 10.853904 5.466277 6.762850 5.681470 2.494846 2.522147 5.283471 3.844850 5.412164 1.775542 0.000000 4.389429 6.475943 4.397550 2.683725 2.656038 3.825676 5.852847 5.695513 4.413658 4.289612 6.803153 6.759611 8.097176 8.002190 9.159748 9.114305 4.676888 5.353874 3.578583 3.417841 4.293219 2.157806 3.797572 1.090958 8.370695 8.210485 6.359195 5.115193 10.142266 10.069452 4.275458 5.373298 4.062247 2.533137 3.072834 4.439057 2.748347 4.276740 1.764772 1.783999 0.000000 C14H17N4O4S2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:1.2911,-2.2196,-1.7965;-1.7268,2.248,2.1406;1.5297,-2.0629,1.7692;2.2106,2.7381,-.5356;2.0209,.0533,1.1425;.6449,1.6685,-1.7761;-1.2117,-1.3789,-1.4685;-1.5981,1.1623,-.352;.1248,-.9846,.3591;.1808,2.4693,.3393;-2.4307,-1.0485,-.8443;-2.6437,.219,-.2549;-3.4947,-1.9581,-.874;-3.8829,.5266,.3077;-4.7321,-1.6413,-.3225;-4.9222,-.3994,.281;.0534,-1.4803,-.8395;-1.0661,1.9118,.6326;1.2937,-.9233,1.0531;.9921,2.218,-.7507;2.7659,-2.1139,2.4973;3.2234,2.4085,-1.525;3.9348,-2.4464,1.579;3.7393,.9903,-1.3549;-3.3236,-2.9342,-1.3156;-4.0227,1.4996,.7551;-1.2735,-1.9871,-2.2712;-.9617,.9926,-1.1348;-5.5366,-2.3686,-.3494;-5.8785,-.1436,.7238;.6352,2.8738,1.145;2.6125,-2.8996,3.2414;2.9286,-1.1626,3.0109;4.0016,3.1521,-1.3439;2.8013,2.5641,-2.5205;3.741,-3.3762,1.0397;4.0716,-1.6524,.8442;4.8555,-2.5554,2.1635;2.9618,.2536,-1.5636;4.5696,.828,-2.0511;4.0877,.8309,-.3334; 0.2672318 0.1708049 0.1441370 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 NBasis= 646 RedAO= T EigKep= 3.03D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 9.07D-07 NBFU= 644 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= 663 663 663 663 663 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.55852694489 -1860.55852694 1 1.855253284775e+03 -9.470055012655e+03 3.221342908611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12667 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.30% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.31D-14 1.00D-09 XBig12= 3.52D+02 7.00D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.31D-14 1.00D-09 XBig12= 7.29D+01 1.10D+00. 123 vectors produced by pass 2 Test12= 5.31D-14 1.00D-09 XBig12= 8.11D-01 1.10D-01. 123 vectors produced by pass 3 Test12= 5.31D-14 1.00D-09 XBig12= 4.57D-03 8.91D-03. 123 vectors produced by pass 4 Test12= 5.31D-14 1.00D-09 XBig12= 1.88D-05 5.59D-04. 118 vectors produced by pass 5 Test12= 5.31D-14 1.00D-09 XBig12= 3.92D-08 1.67D-05. 52 vectors produced by pass 6 Test12= 5.31D-14 1.00D-09 XBig12= 6.08D-11 4.58D-07. 3 vectors produced by pass 7 Test12= 5.31D-14 1.00D-09 XBig12= 8.28D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 788 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.687 10.108 254.016 -17.550 36.175 245.776 461.461 18.901 386.312 -40.558 75.304 412.165 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83648.300S Fri Nov 1 08:29:34 2024 -88.69338 -88.64319 -19.07503 -19.03525 -19.01738 -18.97453 -14.26647 -14.25326 -14.22085 -14.15748 -10.23976 -10.19870 -10.18905 -10.14204 -10.13833 -10.12347 -10.12066 -10.11687 -10.08527 -10.08219 -10.08209 -10.08033 -10.05900 -10.05593 -7.78121 -7.73032 -5.74539 -5.73970 -5.73622 -5.69481 -5.68799 -5.68611 -1.02785 -0.97924 -0.93897 -0.89784 -0.88808 -0.85383 -0.82711 -0.77731 -0.74744 -0.68733 -0.66118 -0.65888 -0.65037 -0.63483 -0.57985 -0.56954 -0.54773 -0.54441 -0.51775 -0.50294 -0.49703 -0.48061 -0.46003 -0.44347 -0.43454 -0.42877 -0.41023 -0.39699 -0.39222 -0.37490 -0.36722 -0.36505 -0.35651 -0.35410 -0.34826 -0.33865 -0.33333 -0.33159 -0.30971 -0.30284 -0.29575 -0.28862 -0.28417 -0.28183 -0.27723 -0.27305 -0.26834 -0.26394 -0.25273 -0.24805 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.719568 -0.519246 -0.005279 -0.091324 -0.200901 -0.204205 -0.044460 0.092885 0.067277 -0.010957 0.338875 0.349219 -0.343648 -0.134780 -0.293821 -0.387033 -0.389886 -0.035331 -0.158691 0.000038 -0.228702 -0.086124 -0.343447 -0.430009 0.112542 0.138473 0.273629 0.291741 0.104185 0.105422 0.263210 0.127817 0.149931 0.133274 0.158914 0.151825 0.163137 0.106660 0.227922 0.115964 0.154475 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O O N N N N C C C C C C C C C C C C C C -0.719568 -0.519246 -0.005279 -0.091324 -0.200901 -0.204205 0.229168 0.384626 0.067277 0.252253 0.338875 0.349219 -0.231106 0.003694 -0.189636 -0.281611 -0.389886 -0.035331 -0.158691 0.000038 0.049045 0.206064 0.078174 0.068351 -1.00000 -6.72804907e-02 9.76208470e-01 2.22085423e-02 3.39686539e+02 1.01076589e+01 2.54016070e+02 -1.75496075e+01 3.61754061e+01 2.45775786e+02 -3.9939 -3.7906 -1.3507 -0.0019 -0.0017 -0.0016 21.5069 35.6939 37.4688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4816 35.6902 37.4640 47.3430 58.7668 65.5762 69.8228 77.8009 86.2047 98.0743 113.6811 131.0051 137.7412 143.2324 168.8525 174.5309 189.4607 209.1600 222.3460 250.3631 278.9681 294.2840 320.8756 326.1437 343.7402 381.6439 400.5490 428.2305 447.3804 477.9498 493.9194 540.4538 543.1097 559.6854 570.6282 597.8896 616.0286 622.9816 630.6210 642.1171 668.9207 726.3231 737.3121 748.3711 763.9346 774.1064 791.8546 811.1501 825.6790 838.3805 846.0526 857.0104 868.9617 882.9665 892.1655 940.6020 955.3474 968.9812 981.7170 999.0121 1051.0610 1065.2393 1067.3864 1103.6571 1118.8737 1121.8108 1129.6359 1182.8939 1187.1504 1192.2977 1197.2114 1237.1635 1241.7704 1256.5967 1290.5493 1309.5252 1325.0080 1329.1254 1335.0251 1377.3298 1390.5443 1401.9226 1416.1573 1429.3953 1443.5519 1476.0046 1478.7248 1484.3278 1490.7091 1494.9042 1503.1232 1506.7363 1525.2666 1540.0133 1585.2891 1599.9279 1628.7661 1645.4420 1712.9675 1772.1585 3016.3899 3020.3388 3036.8985 3050.5324 3075.7614 3091.2395 3092.9511 3097.0337 3123.9877 3127.3792 3148.9876 3164.2651 3176.3046 3219.5600 3370.2722 3611.3735 3622.6122 5.3927 5.0274 9.5313 4.0974 4.5995 7.2386 5.2162 5.2468 4.8202 3.9952 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Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thiophanate CONF25 gas 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 670 A 646 A 646 1028 670 97 97 2532.9541079511 41 41 41 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=131 Grimme-D3 -0.0538156266 0.000000 6.675964 0.000000 3.577105 5.415431 0.000000 5.197566 4.785939 5.368983 0.000000 3.786341 4.456283 2.261075 3.171807 0.000000 3.941550 4.615307 5.222583 2.265821 3.608344 0.000000 2.660572 5.142532 4.297208 5.434390 4.395281 3.581726 0.000000 4.676733 2.721777 4.968333 4.125890 4.069453 2.704733 2.802466 0.000000 2.744496 4.129365 2.263900 4.359988 2.299200 3.445016 2.298195 2.843007 0.000000 5.270711 2.632985 4.940115 2.226567 3.141317 2.308992 4.473949 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AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:1.2911,-2.2196,-1.7965;-1.7268,2.248,2.1406;1.5297,-2.0629,1.7692;2.2106,2.7381,-.5356;2.0209,.0533,1.1425;.6449,1.6685,-1.7761;-1.2117,-1.3789,-1.4685;-1.5981,1.1623,-.352;.1248,-.9846,.3591;.1808,2.4693,.3393;-2.4307,-1.0485,-.8443;-2.6437,.219,-.2549;-3.4947,-1.9581,-.874;-3.8829,.5266,.3077;-4.7321,-1.6413,-.3225;-4.9222,-.3994,.281;.0534,-1.4803,-.8395;-1.0661,1.9118,.6326;1.2937,-.9233,1.0531;.9921,2.218,-.7507;2.7659,-2.1139,2.4973;3.2234,2.4085,-1.525;3.9348,-2.4464,1.579;3.7393,.9903,-1.3549;-3.3236,-2.9342,-1.3156;-4.0227,1.4996,.7551;-1.2735,-1.9871,-2.2712;-.9617,.9926,-1.1348;-5.5366,-2.3686,-.3494;-5.8785,-.1436,.7238;.6352,2.8738,1.145;2.6125,-2.8996,3.2414;2.9286,-1.1626,3.0109;4.0016,3.1521,-1.3439;2.8013,2.5641,-2.5205;3.741,-3.3762,1.0397;4.0716,-1.6524,.8442;4.8555,-2.5554,2.1635;2.9618,.2536,-1.5636;4.5696,.828,-2.0511;4.0877,.8309,-.3334; 0.2672318 0.1708049 0.1441370 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 NBasis= 646 RedAO= T EigKep= 3.03D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 9.07D-07 NBFU= 644 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= 663 663 663 663 663 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.55852694480 -1860.55852694 1 1.855253284990e+03 -9.470055013976e+03 3.221342909717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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. 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0.53201 0.54116 0.54776 0.55300 0.55670 0.55904 0.56408 0.56885 0.57803 0.58451 0.60054 0.60346 0.60863 0.61276 0.62083 0.62856 0.62959 0.63418 0.64352 0.65207 0.65501 0.66198 0.66433 0.67519 0.67739 0.68627 0.69064 0.69909 0.69992 0.70958 0.71635 0.72490 0.73345 0.73981 0.74886 0.75117 0.75718 0.76077 0.76878 0.77270 0.77697 0.78858 0.79152 0.79414 0.80293 0.80444 0.80847 0.81193 0.81444 0.82337 0.82498 0.82834 0.83374 0.83649 0.84308 0.84604 0.85158 0.85621 0.86286 0.86685 0.87788 0.88452 0.88809 0.89411 0.89928 0.90362 0.91944 0.91992 0.93090 0.93693 0.94512 0.95372 0.95949 0.96419 0.97480 0.97882 0.98910 0.99404 0.99978 1.01017 1.01825 1.01985 1.03335 1.04397 1.05066 1.05243 1.06285 1.06780 1.07198 1.08421 1.09327 1.10353 1.10510 1.11301 1.11804 1.11988 1.12497 1.13358 1.13855 1.14632 1.15147 1.15639 1.16171 1.16883 1.18035 1.18699 1.19596 1.20068 1.20655 1.21785 1.22683 1.22847 1.25206 1.25725 1.26035 1.27045 1.28525 1.30099 1.30611 1.31785 1.32964 1.33605 1.34658 1.35839 1.37089 1.38368 1.38988 1.39612 1.40724 1.41894 1.42919 1.43416 1.43940 1.44930 1.46211 1.46927 1.47819 1.48529 1.48999 1.50314 1.51533 1.54223 1.54914 1.55451 1.56757 1.58337 1.59023 1.59596 1.60678 1.61056 1.61997 1.63244 1.63285 1.64789 1.65110 1.65673 1.66387 1.67493 1.67944 1.68250 1.69159 1.69495 1.70491 1.70623 1.71979 1.72580 1.73583 1.74421 1.74992 1.75451 1.76053 1.76885 1.77120 1.78643 1.79306 1.80607 1.81620 1.82397 1.83570 1.83834 1.84755 1.84902 1.85751 1.85994 1.87123 1.88121 1.88898 1.89512 1.90564 1.91404 1.92152 1.92576 1.94496 1.94868 1.95380 1.95873 1.96574 1.97909 1.98976 1.99456 2.00531 2.01178 2.01912 2.02215 2.03482 2.04012 2.05364 2.06392 2.06668 2.07088 2.08210 2.08786 2.09670 2.10486 2.11555 2.12569 2.13934 2.14132 2.15505 2.16044 2.17661 2.18766 2.19745 2.20214 2.21495 2.23818 2.24025 2.24902 2.26331 2.29215 2.30028 2.31023 2.31521 2.35925 2.38863 2.39730 2.39946 2.42308 2.43275 2.44447 2.45460 2.47814 2.49176 2.49381 2.52109 2.53177 2.56809 2.57198 2.58421 2.58957 2.59908 2.60315 2.61214 2.61995 2.63269 2.64158 2.66951 2.67872 2.69018 2.69946 2.71226 2.72562 2.73613 2.74950 2.75349 2.75686 2.77008 2.77783 2.78450 2.79088 2.80470 2.80834 2.81574 2.82010 2.82806 2.83665 2.84434 2.84767 2.85440 2.86637 2.88116 2.88585 2.89670 2.90283 2.92039 2.92704 2.93350 2.94388 2.95555 2.96466 2.96709 2.98016 2.98864 3.00269 3.01613 3.02051 3.04002 3.06153 3.06753 3.08274 3.09705 3.10930 3.14045 3.15147 3.15802 3.17225 3.18444 3.19205 3.20351 3.21692 3.22848 3.25294 3.25898 3.30708 3.31724 3.32063 3.33836 3.36938 3.38500 3.40725 3.41430 3.45580 3.46347 3.47043 3.48678 3.49181 3.50057 3.52104 3.54080 3.56851 3.60599 3.61625 3.63850 3.68712 3.71972 3.74669 3.75419 3.78802 3.91282 3.92123 3.92480 3.93026 3.94394 3.95521 3.99133 4.00946 4.04632 4.05465 4.07298 4.10491 4.12128 4.13560 4.14720 4.19229 4.22564 4.23768 4.25360 4.27537 4.32214 4.34519 4.37989 4.55439 4.75225 4.90172 4.90496 4.95005 4.98464 5.08598 5.17784 5.20714 5.23658 5.24561 5.29035 5.32285 5.39171 5.44318 5.53154 5.56159 5.80958 5.82165 6.02149 6.05798 8.14440 8.19340 17.49489 17.54497 17.55455 17.60857 17.69392 17.73095 23.71506 23.85419 23.92476 23.93484 23.96834 23.97338 24.02805 24.04880 24.05494 24.08301 24.09985 24.14281 24.19149 24.28624 35.68719 35.72951 35.76559 35.83033 50.01134 50.06282 50.13966 50.15086 189.32709 189.37938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.719568 -0.519246 -0.005279 -0.091324 -0.200902 -0.204205 -0.044460 0.092885 0.067277 -0.010957 0.338875 0.349219 -0.343648 -0.134780 -0.293821 -0.387033 -0.389886 -0.035331 -0.158690 0.000037 -0.228702 -0.086124 -0.343447 -0.430009 0.112542 0.138473 0.273629 0.291741 0.104185 0.105422 0.263210 0.127816 0.149931 0.133274 0.158914 0.151825 0.163137 0.106660 0.227922 0.115964 0.154475 -1.00000 -0.1710 2.4813 0.0564 2.4878 -171.6758 -181.7928 -180.7177 14.6310 9.3849 -13.2970 6.3863 -3.7307 -2.6556 14.6310 9.3849 -13.2970 56.6194 28.8650 16.4002 6.3472 4.9192 -0.1416 24.9568 3.1077 -0.5895 -18.3043 -6621.9256 -3587.3980 -2087.1767 117.0913 -79.5059 162.8998 -145.7225 87.1929 -134.9331 -1664.7181 -1469.1547 -977.3682 -64.5439 91.0347 63.6756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction thiophanate CONF25 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.5585269 RMSD=4.820e-09 Dipole=0.0768292,-0.6904627,0.6894643 Quadrupole=7.9975973,-14.9445078,6.9469105,-10.0318798,2.9207825,2.205436 PG=C01 [X(C14H17N4O4S2)] 0 0.9922841245 2.955662979 -0.4422749058 0 -1.2423197998 -3.2915528556 0.2975478835 0 1.3383641569 0.3062370547 -2.8206037644 0 2.6577303235 -1.228783416 2.152218248 0 2.1184320092 -0.6282640226 -0.9151738089 0 0.9225861475 0.2097099623 2.3845079411 0 -1.3518604621 1.8478264679 0.1546589574 0 -1.3348588856 -0.7379842212 1.2349866209 0 0.072239885 0.4197743338 -0.9472963921 0 0.6325313808 -1.9172501404 1.5340075645 0 -2.4937332244 1.0273856916 0.0671766932 0 -2.5044985197 -0.2882056276 0.5853357878 0 -3.6798071253 1.5433016416 -0.4689798931 0 -3.671279412 -1.0511073897 0.5258450012 0 -4.8436433402 0.7823587722 -0.5142240744 0 -4.8352144529 -0.5232415327 -0.0262528797 0 -0.1001681397 1.6138545572 -0.465840412 0 -0.6750517986 -1.8962554647 1.042525566 0 1.2541863223 0.0165101862 -1.4879106462 0 1.3713335979 -0.8634444233 2.0369838367 0 2.5712708098 -0.0369685601 -3.4710929578 0 3.5869284499 -0.1700931021 2.5115209318 0 3.6560841448 0.9909937589 -3.1770022993 0 3.8938368798 0.7367624901 1.3325673911 0 -3.664214332 2.5483951076 -0.8770849939 0 -3.6562559125 -2.0545540723 0.9250932259 0 -1.521614867 2.8344246805 0.2806770461 0 -0.7494900864 0.0178891198 1.5991183145 0 -5.7463613995 1.2026448622 -0.9449197899 0 -5.7326901745 -1.1306869613 -0.0648834737 0 1.1607516382 -2.7203441933 1.2252875115 0 2.3228304319 -0.0552763138 -4.5353229595 0 2.8839009174 -1.0373995576 -3.1601713503 0 4.4697725361 -0.7158142297 2.8493346969 0 3.1678932702 0.3912593176 3.34973343 0 3.3151788373 1.9915628584 -3.4519236353 0 3.8895965521 0.9949347166 -2.1117662036 0 4.5649935218 0.7534238507 -3.7414692785 0 3.01199051 1.2978269473 1.0187520293 0 4.6741082295 1.4482160053 1.6248025409 0 4.2400340063 0.1505844809 0.4800819277 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.9923,2.9557,-.4423;-1.2423,-3.2916,.2975;1.3384,.3062,-2.8206;2.6577,-1.2288,2.1522;2.1184,-.6283,-.9152;.9226,.2097,2.3845;-1.3519,1.8478,.1547;-1.3349,-.738,1.235;.0722,.4198,-.9473;.6325,-1.9172,1.534;-2.4937,1.0274,.0672;-2.5045,-.2882,.5853;-3.6798,1.5433,-.469;-3.6713,-1.0511,.5258;-4.8436,.7824,-.5142;-4.8352,-.5232,-.0263;-.1002,1.6139,-.4658;-.6751,-1.8963,1.0425;1.2542,.0165,-1.4879;1.3713,-.8634,2.037;2.5713,-.037,-3.4711;3.5869,-.1701,2.5115;3.6561,.991,-3.177;3.8938,.7368,1.3326;-3.6642,2.5484,-.8771;-3.6563,-2.0546,.9251;-1.5216,2.8344,.2807;-.7495,.0179,1.5991;-5.7464,1.2026,-.9449;-5.7327,-1.1307,-.0649;1.1608,-2.7203,1.2253;2.3228,-.0553,-4.5353;2.8839,-1.0374,-3.1602;4.4698,-.7158,2.8493;3.1679,.3913,3.3497;3.3152,1.9916,-3.4519;3.8896,.9949,-2.1118;4.565,.7534,-3.7415;3.012,1.2978,1.0188;4.6741,1.4482,1.6248;4.24,.1506,.4801; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum thiophanate CONF25 gas 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 670 A 646 A 646 1028 670 97 97 2532.9541079511 41 41 41 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=131 Grimme-D3 -0.0538156266 0.000000 6.675964 0.000000 3.577105 5.415431 0.000000 5.197566 4.785939 5.368983 0.000000 3.786341 4.456283 2.261075 3.171807 0.000000 3.941550 4.615307 5.222583 2.265821 3.608344 0.000000 2.660572 5.142532 4.297208 5.434390 4.395281 3.581726 0.000000 4.676733 2.721777 4.968333 4.125890 4.069453 2.704733 2.802466 0.000000 2.744496 4.129365 2.263900 4.359988 2.299200 3.445016 2.298195 2.843007 0.000000 5.270711 2.632985 4.940115 2.226567 3.141317 2.308992 4.473949 2.313159 3.454342 0.000000 4.016231 4.502481 4.852247 5.997939 4.997825 4.208308 1.408776 2.413152 2.825343 4.538282 0.000000 4.879155 3.270476 5.169273 5.476168 4.872233 3.902544 2.465094 1.411525 3.080548 3.659880 1.413996 0.000000 4.880975 5.468521 5.678249 7.397264 6.207605 5.576996 2.429197 3.688706 3.945752 5.880786 1.400144 2.418130 0.000000 6.224170 3.312335 6.175567 6.537050 5.981312 5.113501 3.731126 2.461664 4.283407 4.504374 2.432514 1.395326 2.778616 0.000000 6.227879 5.497751 6.615383 8.211286 7.114851 6.479196 3.711492 4.205086 4.948225 6.439847 2.433134 2.797631 1.391257 2.412007 0.000000 6.799676 4.547228 6.827115 7.835033 7.011021 6.285002 4.217635 3.726839 5.081408 5.854393 2.809930 2.421057 2.408646 1.392192 1.393836 0.000000 1.730450 5.094143 3.053547 4.747718 3.186092 3.337984 1.416508 3.154112 1.298981 4.123705 2.521350 3.240927 3.580336 4.564898 4.816044 5.213548 0.000000 5.340951 1.680369 4.881453 3.575524 3.639223 2.964533 3.906984 1.346840 3.143538 1.397057 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AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:1.2911,-2.2196,-1.7965;-1.7268,2.248,2.1406;1.5297,-2.0629,1.7692;2.2106,2.7381,-.5356;2.0209,.0533,1.1425;.6449,1.6685,-1.7761;-1.2117,-1.3789,-1.4685;-1.5981,1.1623,-.352;.1248,-.9846,.3591;.1808,2.4693,.3393;-2.4307,-1.0485,-.8443;-2.6437,.219,-.2549;-3.4947,-1.9581,-.874;-3.8829,.5266,.3077;-4.7321,-1.6413,-.3225;-4.9222,-.3994,.281;.0534,-1.4803,-.8395;-1.0661,1.9118,.6326;1.2937,-.9233,1.0531;.9921,2.218,-.7507;2.7659,-2.1139,2.4973;3.2234,2.4085,-1.525;3.9348,-2.4464,1.579;3.7393,.9903,-1.3549;-3.3236,-2.9342,-1.3156;-4.0227,1.4996,.7551;-1.2735,-1.9871,-2.2712;-.9617,.9926,-1.1348;-5.5366,-2.3686,-.3494;-5.8785,-.1436,.7238;.6352,2.8738,1.145;2.6125,-2.8996,3.2414;2.9286,-1.1626,3.0109;4.0016,3.1521,-1.3439;2.8013,2.5641,-2.5205;3.741,-3.3762,1.0397;4.0716,-1.6524,.8442;4.8555,-2.5554,2.1635;2.9618,.2536,-1.5636;4.5696,.828,-2.0511;4.0877,.8309,-.3334; 0.2672318 0.1708049 0.1441370 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 NBasis= 646 RedAO= T EigKep= 3.03D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 9.07D-07 NBFU= 644 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= 663 663 663 663 663 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.55852694480 -1860.55852694 1 1.855253284990e+03 -9.470055013976e+03 3.221342909717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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. 1 Singlet-A 2.8736 431.46 0.0019 0.000 97 98 0.69992 -1860.45292523 2 Singlet-A 2.9540 419.72 0.0101 0.000 96 98 0.69991 3 Singlet-A 3.4019 364.46 0.0002 0.000 96 99 0.12759 97 99 0.68212 4 Singlet-A 3.5221 352.02 0.0288 0.000 96 99 0.68624 97 99 -0.13524 5 Singlet-A 3.6051 343.91 0.0008 0.000 94 98 0.64238 95 98 -0.24941 6 Singlet-A 3.7857 327.51 0.0053 0.000 97 100 0.57937 97 101 0.32343 97 102 -0.15761 7 Singlet-A 3.8524 321.83 0.0009 0.000 97 100 -0.36038 97 101 0.54865 97 102 -0.21766 8 Singlet-A 3.8661 320.70 0.0077 0.000 96 100 0.59375 96 101 0.32440 96 102 -0.13117 9 Singlet-A 3.9060 317.42 0.0136 0.000 95 98 0.24007 96 100 -0.16815 96 101 0.20089 96 102 -0.15238 97 101 0.24855 97 102 0.51510 10 Singlet-A 3.9225 316.09 0.0066 0.000 95 98 0.17294 96 100 -0.28541 96 101 0.42670 96 102 -0.19596 97 101 -0.10462 97 102 -0.36936 PT32699.300S Fri Nov 1 12:20:11 2024 -88.69338 -88.64319 -19.07503 -19.03525 -19.01738 -18.97453 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0.60863 0.61276 0.62083 0.62856 0.62959 0.63418 0.64352 0.65207 0.65501 0.66198 0.66433 0.67519 0.67739 0.68627 0.69064 0.69909 0.69992 0.70958 0.71635 0.72490 0.73345 0.73981 0.74886 0.75117 0.75718 0.76077 0.76878 0.77270 0.77697 0.78858 0.79152 0.79414 0.80293 0.80444 0.80847 0.81193 0.81444 0.82337 0.82498 0.82834 0.83374 0.83649 0.84308 0.84604 0.85158 0.85621 0.86286 0.86685 0.87788 0.88452 0.88809 0.89411 0.89928 0.90362 0.91944 0.91992 0.93090 0.93693 0.94512 0.95372 0.95949 0.96419 0.97480 0.97882 0.98910 0.99404 0.99978 1.01017 1.01825 1.01985 1.03335 1.04397 1.05066 1.05243 1.06285 1.06780 1.07198 1.08421 1.09327 1.10353 1.10510 1.11301 1.11804 1.11988 1.12497 1.13358 1.13855 1.14632 1.15147 1.15639 1.16171 1.16883 1.18035 1.18699 1.19596 1.20068 1.20655 1.21785 1.22683 1.22847 1.25206 1.25725 1.26035 1.27045 1.28525 1.30099 1.30611 1.31785 1.32964 1.33605 1.34658 1.35839 1.37089 1.38368 1.38988 1.39612 1.40724 1.41894 1.42919 1.43416 1.43940 1.44930 1.46211 1.46927 1.47819 1.48529 1.48999 1.50314 1.51533 1.54223 1.54914 1.55451 1.56757 1.58337 1.59023 1.59596 1.60678 1.61056 1.61997 1.63244 1.63285 1.64789 1.65110 1.65673 1.66387 1.67493 1.67944 1.68250 1.69159 1.69495 1.70491 1.70623 1.71979 1.72580 1.73583 1.74421 1.74992 1.75451 1.76053 1.76885 1.77120 1.78643 1.79306 1.80607 1.81620 1.82397 1.83570 1.83834 1.84755 1.84902 1.85751 1.85994 1.87123 1.88121 1.88898 1.89512 1.90564 1.91404 1.92152 1.92576 1.94496 1.94868 1.95380 1.95873 1.96574 1.97909 1.98976 1.99456 2.00531 2.01178 2.01912 2.02215 2.03482 2.04012 2.05364 2.06392 2.06668 2.07088 2.08210 2.08786 2.09670 2.10486 2.11555 2.12569 2.13934 2.14132 2.15505 2.16044 2.17661 2.18766 2.19745 2.20214 2.21495 2.23818 2.24025 2.24902 2.26331 2.29215 2.30028 2.31023 2.31521 2.35925 2.38863 2.39730 2.39946 2.42308 2.43275 2.44447 2.45460 2.47814 2.49176 2.49381 2.52109 2.53177 2.56809 2.57198 2.58421 2.58957 2.59908 2.60315 2.61214 2.61995 2.63269 2.64158 2.66951 2.67872 2.69018 2.69946 2.71226 2.72562 2.73613 2.74950 2.75349 2.75686 2.77008 2.77783 2.78450 2.79088 2.80470 2.80834 2.81574 2.82010 2.82806 2.83665 2.84434 2.84767 2.85440 2.86637 2.88116 2.88585 2.89670 2.90283 2.92039 2.92704 2.93350 2.94388 2.95555 2.96466 2.96709 2.98016 2.98864 3.00269 3.01613 3.02051 3.04002 3.06153 3.06753 3.08274 3.09705 3.10930 3.14045 3.15147 3.15802 3.17225 3.18444 3.19205 3.20351 3.21692 3.22848 3.25294 3.25898 3.30708 3.31724 3.32063 3.33836 3.36938 3.38500 3.40725 3.41430 3.45580 3.46347 3.47043 3.48678 3.49181 3.50057 3.52104 3.54080 3.56851 3.60599 3.61625 3.63850 3.68712 3.71972 3.74669 3.75419 3.78802 3.91282 3.92123 3.92480 3.93026 3.94394 3.95521 3.99133 4.00946 4.04632 4.05465 4.07298 4.10491 4.12128 4.13560 4.14720 4.19229 4.22564 4.23768 4.25360 4.27537 4.32214 4.34519 4.37989 4.55439 4.75225 4.90172 4.90496 4.95005 4.98464 5.08598 5.17784 5.20714 5.23658 5.24561 5.29035 5.32285 5.39171 5.44318 5.53154 5.56159 5.80958 5.82165 6.02149 6.05798 8.14440 8.19340 17.49489 17.54497 17.55455 17.60857 17.69392 17.73095 23.71506 23.85419 23.92476 23.93484 23.96834 23.97338 24.02805 24.04880 24.05494 24.08301 24.09985 24.14281 24.19149 24.28624 35.68719 35.72951 35.76559 35.83033 50.01134 50.06282 50.13966 50.15086 189.32709 189.37938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.719568 -0.519246 -0.005279 -0.091324 -0.200902 -0.204205 -0.044460 0.092885 0.067277 -0.010957 0.338875 0.349219 -0.343648 -0.134780 -0.293821 -0.387033 -0.389886 -0.035331 -0.158690 0.000037 -0.228702 -0.086124 -0.343447 -0.430009 0.112542 0.138473 0.273629 0.291741 0.104185 0.105422 0.263210 0.127816 0.149931 0.133274 0.158914 0.151825 0.163137 0.106660 0.227922 0.115964 0.154475 -1.00000 -0.1710 2.4813 0.0564 2.4878 -171.6758 -181.7928 -180.7177 14.6310 9.3849 -13.2970 6.3863 -3.7307 -2.6556 14.6310 9.3849 -13.2970 56.6194 28.8650 16.4002 6.3472 4.9192 -0.1416 24.9568 3.1077 -0.5895 -18.3043 -6621.9256 -3587.3980 -2087.1767 117.0913 -79.5059 162.8998 -145.7225 87.1929 -134.9331 -1664.7181 -1469.1547 -977.3682 -64.5439 91.0347 63.6756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum thiophanate CONF25 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.5585269 RMSD=4.863e-09 PG=C01 [X(C14H17N4O4S2)] 0 0.9922841245 2.955662979 -0.4422749058 0 -1.2423197998 -3.2915528556 0.2975478835 0 1.3383641569 0.3062370547 -2.8206037644 0 2.6577303235 -1.228783416 2.152218248 0 2.1184320092 -0.6282640226 -0.9151738089 0 0.9225861475 0.2097099623 2.3845079411 0 -1.3518604621 1.8478264679 0.1546589574 0 -1.3348588856 -0.7379842212 1.2349866209 0 0.072239885 0.4197743338 -0.9472963921 0 0.6325313808 -1.9172501404 1.5340075645 0 -2.4937332244 1.0273856916 0.0671766932 0 -2.5044985197 -0.2882056276 0.5853357878 0 -3.6798071253 1.5433016416 -0.4689798931 0 -3.671279412 -1.0511073897 0.5258450012 0 -4.8436433402 0.7823587722 -0.5142240744 0 -4.8352144529 -0.5232415327 -0.0262528797 0 -0.1001681397 1.6138545572 -0.465840412 0 -0.6750517986 -1.8962554647 1.042525566 0 1.2541863223 0.0165101862 -1.4879106462 0 1.3713335979 -0.8634444233 2.0369838367 0 2.5712708098 -0.0369685601 -3.4710929578 0 3.5869284499 -0.1700931021 2.5115209318 0 3.6560841448 0.9909937589 -3.1770022993 0 3.8938368798 0.7367624901 1.3325673911 0 -3.664214332 2.5483951076 -0.8770849939 0 -3.6562559125 -2.0545540723 0.9250932259 0 -1.521614867 2.8344246805 0.2806770461 0 -0.7494900864 0.0178891198 1.5991183145 0 -5.7463613995 1.2026448622 -0.9449197899 0 -5.7326901745 -1.1306869613 -0.0648834737 0 1.1607516382 -2.7203441933 1.2252875115 0 2.3228304319 -0.0552763138 -4.5353229595 0 2.8839009174 -1.0373995576 -3.1601713503 0 4.4697725361 -0.7158142297 2.8493346969 0 3.1678932702 0.3912593176 3.34973343 0 3.3151788373 1.9915628584 -3.4519236353 0 3.8895965521 0.9949347166 -2.1117662036 0 4.5649935218 0.7534238507 -3.7414692785 0 3.01199051 1.2978269473 1.0187520293 0 4.6741082295 1.4482160053 1.6248025409 0 4.2400340063 0.1505844809 0.4800819277 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.9923,2.9557,-.4423;-1.2423,-3.2916,.2975;1.3384,.3062,-2.8206;2.6577,-1.2288,2.1522;2.1184,-.6283,-.9152;.9226,.2097,2.3845;-1.3519,1.8478,.1547;-1.3349,-.738,1.235;.0722,.4198,-.9473;.6325,-1.9172,1.534;-2.4937,1.0274,.0672;-2.5045,-.2882,.5853;-3.6798,1.5433,-.469;-3.6713,-1.0511,.5258;-4.8436,.7824,-.5142;-4.8352,-.5232,-.0263;-.1002,1.6139,-.4658;-.6751,-1.8963,1.0425;1.2542,.0165,-1.4879;1.3713,-.8634,2.037;2.5713,-.037,-3.4711;3.5869,-.1701,2.5115;3.6561,.991,-3.177;3.8938,.7368,1.3326;-3.6642,2.5484,-.8771;-3.6563,-2.0546,.9251;-1.5216,2.8344,.2807;-.7495,.0179,1.5991;-5.7464,1.2026,-.9449;-5.7327,-1.1307,-.0649;1.1608,-2.7203,1.2253;2.3228,-.0553,-4.5353;2.8839,-1.0374,-3.1602;4.4698,-.7158,2.8493;3.1679,.3913,3.3497;3.3152,1.9916,-3.4519;3.8896,.9949,-2.1118;4.565,.7534,-3.7415;3.012,1.2978,1.0188;4.6741,1.4482,1.6248;4.24,.1506,.4801; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thiophanate CONF25 gas 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1249 A 1105 A 1105 1607 1249 97 97 2532.9541079511 41 41 41 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=131 Grimme-D3 -0.0538156266 0.000000 6.675964 0.000000 3.577105 5.415431 0.000000 5.197566 4.785939 5.368983 0.000000 3.786341 4.456283 2.261075 3.171807 0.000000 3.941550 4.615307 5.222583 2.265821 3.608344 0.000000 2.660572 5.142532 4.297208 5.434390 4.395281 3.581726 0.000000 4.676733 2.721777 4.968333 4.125890 4.069453 2.704733 2.802466 0.000000 2.744496 4.129365 2.263900 4.359988 2.299200 3.445016 2.298195 2.843007 0.000000 5.270711 2.632985 4.940115 2.226567 3.141317 2.308992 4.473949 2.313159 3.454342 0.000000 4.016231 4.502481 4.852247 5.997939 4.997825 4.208308 1.408776 2.413152 2.825343 4.538282 0.000000 4.879155 3.270476 5.169273 5.476168 4.872233 3.902544 2.465094 1.411525 3.080548 3.659880 1.413996 0.000000 4.880975 5.468521 5.678249 7.397264 6.207605 5.576996 2.429197 3.688706 3.945752 5.880786 1.400144 2.418130 0.000000 6.224170 3.312335 6.175567 6.537050 5.981312 5.113501 3.731126 2.461664 4.283407 4.504374 2.432514 1.395326 2.778616 0.000000 6.227879 5.497751 6.615383 8.211286 7.114851 6.479196 3.711492 4.205086 4.948225 6.439847 2.433134 2.797631 1.391257 2.412007 0.000000 6.799676 4.547228 6.827115 7.835033 7.011021 6.285002 4.217635 3.726839 5.081408 5.854393 2.809930 2.421057 2.408646 1.392192 1.393836 0.000000 1.730450 5.094143 3.053547 4.747718 3.186092 3.337984 1.416508 3.154112 1.298981 4.123705 2.521350 3.240927 3.580336 4.564898 4.816044 5.213548 0.000000 5.340951 1.680369 4.881453 3.575524 3.639223 2.964533 3.906984 1.346840 3.143538 1.397057 3.578629 2.478250 4.810796 3.155727 5.193804 4.509369 3.863487 0.000000 3.130586 4.512614 1.366418 4.095269 1.220935 3.891389 3.583746 3.832308 1.360839 3.641136 4.181754 4.303361 5.264371 5.427267 6.222388 6.285585 2.330325 3.712646 0.000000 4.569024 3.968946 4.996539 1.342225 3.054292 1.214005 4.279010 2.825317 3.498603 1.381782 4.732243 4.178547 6.130767 5.267514 6.916883 6.549345 3.816603 2.498667 3.634959 0.000000 4.541231 6.272037 1.435613 5.748872 2.662220 6.088273 5.664758 6.156010 3.580966 5.687284 6.269487 6.502397 7.112377 7.481539 8.024670 8.182873 4.346648 5.862449 2.381299 5.697528 0.000000 5.022693 6.161723 5.806418 1.453731 3.756147 2.694272 5.832532 5.116252 4.966326 3.568831 6.662073 6.389806 8.038940 7.576323 9.007599 8.803266 5.063776 4.827221 4.633785 2.369553 6.069675 0.000000 4.293540 7.376115 2.442895 5.858730 3.178402 6.246024 6.075659 6.882189 4.259322 6.308198 6.953149 7.331052 7.839243 8.459995 8.909505 9.182716 4.674161 6.700699 3.093826 5.987042 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5.852847 5.695513 4.413658 4.289612 6.803153 6.759611 8.097176 8.002190 9.159748 9.114305 4.676888 5.353874 3.578583 3.417841 4.293219 2.157806 3.797572 1.090958 8.370695 8.210485 6.359195 5.115193 10.142266 10.069452 4.275458 5.373298 4.062247 2.533137 3.072834 4.439057 2.748347 4.276740 1.764772 1.783999 0.000000 C14H17N4O4S2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:1.2911,-2.2196,-1.7965;-1.7268,2.248,2.1406;1.5297,-2.0629,1.7692;2.2106,2.7381,-.5356;2.0209,.0533,1.1425;.6449,1.6685,-1.7761;-1.2117,-1.3789,-1.4685;-1.5981,1.1623,-.352;.1248,-.9846,.3591;.1808,2.4693,.3393;-2.4307,-1.0485,-.8443;-2.6437,.219,-.2549;-3.4947,-1.9581,-.874;-3.8829,.5266,.3077;-4.7321,-1.6413,-.3225;-4.9222,-.3994,.281;.0534,-1.4803,-.8395;-1.0661,1.9118,.6326;1.2937,-.9233,1.0531;.9921,2.218,-.7507;2.7659,-2.1139,2.4973;3.2234,2.4085,-1.525;3.9348,-2.4464,1.579;3.7393,.9903,-1.3549;-3.3236,-2.9342,-1.3156;-4.0227,1.4996,.7551;-1.2735,-1.9871,-2.2712;-.9617,.9926,-1.1348;-5.5366,-2.3686,-.3494;-5.8785,-.1436,.7238;.6352,2.8738,1.145;2.6125,-2.8996,3.2414;2.9286,-1.1626,3.0109;4.0016,3.1521,-1.3439;2.8013,2.5641,-2.5205;3.741,-3.3762,1.0397;4.0716,-1.6524,.8442;4.8555,-2.5554,2.1635;2.9618,.2536,-1.5636;4.5696,.828,-2.0511;4.0877,.8309,-.3334; 0.2672318 0.1708049 0.1441370 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 NBasis= 1105 RedAO= T EigKep= 2.08D-06 NBF= 1105 NBsUse= 1102 1.00D-06 EigRej= 8.32D-07 NBFU= 1102 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= 1236 1236 1236 1236 1236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.56346585363 -1860.64284539627 -0.079379542644 -1860.64217935879 0.000666037486 -1860.64342463674 -0.001245277954 -1860.64346841251 -0.000043775774 -1860.64348182034 -0.000013407824 -1860.64348336089 -0.000001540557 -1860.64348350934 -0.000000148442 -1860.64348352432 -0.000000014985 -1860.64348352636 -0.000000002043 -1860.64348352649 -0.000000000129 -1860.64348352654 -0.000000000049 -1860.64348352648 0.000000000061 -1860.64348353 13 1.854877660986e+03 -9.470134818649e+03 3.221713381812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412436312 LenY= 1410875062 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. 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0.98949 0.99657 1.00564 1.00722 1.00897 1.01564 1.02178 1.02573 1.03229 1.03739 1.04668 1.04835 1.05779 1.06080 1.06270 1.07157 1.07471 1.07983 1.08864 1.09182 1.10141 1.10979 1.11247 1.11852 1.12597 1.13069 1.14262 1.14375 1.14637 1.15494 1.15984 1.16379 1.17236 1.17392 1.17833 1.18218 1.18901 1.19050 1.19518 1.19732 1.20218 1.20276 1.21095 1.21236 1.21678 1.22601 1.22840 1.23280 1.23677 1.24238 1.24629 1.24871 1.25093 1.25493 1.25520 1.26148 1.26795 1.27232 1.27647 1.28173 1.28348 1.28920 1.29016 1.29748 1.30041 1.30437 1.31049 1.31486 1.31662 1.32387 1.32591 1.33069 1.33299 1.33813 1.34004 1.34873 1.34964 1.35945 1.36191 1.36282 1.36875 1.36967 1.37991 1.38610 1.39230 1.39402 1.39806 1.40774 1.41602 1.41960 1.42272 1.42432 1.42745 1.43227 1.43370 1.43765 1.44451 1.44765 1.45412 1.45743 1.45760 1.46181 1.46493 1.47011 1.47444 1.47596 1.47804 1.48599 1.48977 1.49819 1.50124 1.50477 1.51603 1.52070 1.52271 1.52780 1.53121 1.53934 1.54202 1.55492 1.55701 1.56187 1.56371 1.56802 1.56928 1.57551 1.58756 1.58892 1.59330 1.59758 1.60080 1.60284 1.60642 1.61399 1.61987 1.62893 1.63275 1.63896 1.64933 1.65245 1.65772 1.65909 1.67089 1.67503 1.67832 1.68723 1.68906 1.69970 1.70928 1.71037 1.72185 1.72955 1.73454 1.74185 1.74542 1.76236 1.76949 1.77494 1.78628 1.79413 1.80317 1.81240 1.82121 1.82534 1.83088 1.83508 1.85257 1.85894 1.86400 1.87091 1.88537 1.89202 1.89379 1.89868 1.90947 1.91699 1.92469 1.93081 1.93848 1.94245 1.95047 1.96154 1.96757 1.97632 1.97770 1.99449 2.00209 2.00637 2.01114 2.01300 2.02265 2.03129 2.03716 2.04088 2.04660 2.05275 2.06411 2.06683 2.08598 2.09186 2.09738 2.10330 2.11076 2.12151 2.12678 2.13209 2.14131 2.15110 2.15566 2.15857 2.17233 2.18008 2.18832 2.19173 2.19776 2.20139 2.20584 2.21585 2.22148 2.24043 2.24576 2.25738 2.26958 2.27379 2.28474 2.29293 2.29804 2.30124 2.30875 2.31675 2.32320 2.33576 2.33745 2.34074 2.35220 2.35967 2.37076 2.37510 2.37901 2.39749 2.40442 2.41675 2.42690 2.42923 2.44425 2.44758 2.46536 2.47551 2.48856 2.49230 2.50497 2.51236 2.51717 2.53648 2.54588 2.54652 2.57090 2.57273 2.58391 2.59399 2.63270 2.63669 2.63814 2.64411 2.67198 2.69113 2.70075 2.70984 2.73205 2.74345 2.75358 2.77415 2.77911 2.78938 2.80326 2.82270 2.83114 2.83340 2.84557 2.85945 2.86339 2.86942 2.87696 2.88017 2.89065 2.90220 2.91737 2.93467 2.93827 2.94596 2.95928 2.97020 2.97778 2.98529 2.99133 2.99405 3.00167 3.01285 3.01542 3.01927 3.03109 3.03919 3.04418 3.04764 3.05245 3.06286 3.07101 3.08235 3.08911 3.10308 3.11403 3.11872 3.12960 3.13811 3.14347 3.14527 3.15212 3.15844 3.16472 3.16851 3.17156 3.18197 3.18927 3.19544 3.19944 3.21067 3.21352 3.23638 3.23935 3.25175 3.25379 3.26421 3.26805 3.27641 3.28138 3.29158 3.29694 3.30687 3.31057 3.32128 3.32395 3.33350 3.33893 3.35347 3.35851 3.36509 3.36904 3.37606 3.38456 3.39159 3.40327 3.40420 3.40922 3.41357 3.41701 3.42093 3.43194 3.44329 3.44807 3.45556 3.46021 3.46254 3.47233 3.48461 3.49137 3.50219 3.50961 3.51665 3.54876 3.55945 3.56316 3.56990 3.57417 3.58305 3.59904 3.60964 3.62218 3.62502 3.64170 3.65441 3.67401 3.68094 3.69414 3.71101 3.71637 3.72272 3.72632 3.73648 3.74311 3.75887 3.76505 3.77079 3.78001 3.78339 3.79029 3.79781 3.80390 3.81556 3.82135 3.82437 3.84526 3.84958 3.86260 3.87420 3.87783 3.88167 3.89418 3.89684 3.90527 3.91668 3.92321 3.92919 3.95764 3.96189 3.97579 3.98043 3.99204 4.01078 4.01719 4.02512 4.04368 4.04862 4.05524 4.06208 4.08479 4.08933 4.09899 4.10475 4.13309 4.15682 4.17735 4.19612 4.20247 4.20320 4.22102 4.22198 4.23965 4.24668 4.25990 4.26681 4.27424 4.28527 4.28696 4.31083 4.31483 4.31588 4.33275 4.34737 4.35399 4.36533 4.36966 4.38501 4.40382 4.41036 4.41544 4.42267 4.42630 4.42946 4.43631 4.43886 4.44179 4.45180 4.45981 4.46245 4.47996 4.48433 4.50433 4.51254 4.51595 4.52804 4.54554 4.54844 4.55067 4.55864 4.56726 4.58042 4.58353 4.58975 4.60466 4.60949 4.61670 4.62251 4.62846 4.64827 4.65425 4.65702 4.66018 4.66388 4.68194 4.68407 4.70006 4.71723 4.72357 4.72937 4.73943 4.74316 4.75651 4.77506 4.79016 4.79398 4.80924 4.81717 4.82324 4.82340 4.83462 4.84243 4.85942 4.87668 4.88299 4.89767 4.90102 4.91514 4.92721 4.94393 4.96787 4.98947 5.00969 5.02502 5.03738 5.04838 5.07032 5.07745 5.09594 5.11867 5.12814 5.16908 5.18255 5.19238 5.20895 5.23508 5.25098 5.27839 5.28393 5.29348 5.30296 5.32097 5.33711 5.35678 5.36898 5.41540 5.42813 5.45766 5.46353 5.48509 5.49637 5.51094 5.53821 5.55858 5.57541 5.58275 5.59107 5.61222 5.62953 5.64222 5.66057 5.67611 5.68959 5.71399 5.72394 5.74151 5.75044 5.75380 5.76410 5.77681 5.80795 5.82617 5.84284 5.85309 5.86521 5.88523 5.90669 5.91821 5.93108 5.93899 5.96121 5.97013 6.01238 6.01888 6.05521 6.06702 6.08647 6.14234 6.15542 6.18624 6.22859 6.23939 6.25804 6.28940 6.38427 6.39970 6.45124 6.46172 6.48311 6.50360 6.51619 6.56937 6.60707 6.65712 6.72634 6.82461 6.92567 7.14759 7.16407 7.19161 7.19397 7.22620 7.25536 7.26339 7.29037 7.32025 7.33151 7.34773 7.35171 7.38504 7.38858 7.41221 7.42286 7.44212 7.45032 7.45478 7.47727 7.49330 7.50786 7.51352 7.52425 7.52849 7.53179 7.54451 7.55677 7.56877 7.58659 7.59715 7.60390 7.61670 7.65187 7.67066 7.70274 7.72809 7.74967 7.77419 7.78769 7.80604 7.82047 7.82302 7.93921 7.97206 7.99536 8.00633 8.01716 8.03169 8.03706 8.06669 8.07470 8.07846 8.08963 8.09596 8.12077 8.25208 8.25458 8.29559 8.30706 8.34315 8.35512 8.36711 8.37077 8.38173 8.40619 8.42743 8.43143 8.56020 8.59028 8.59128 8.62803 8.75394 8.81865 8.86318 9.48011 10.45614 10.51510 10.55628 10.66946 10.68513 10.70456 10.77657 10.82606 10.84700 10.90752 10.94275 11.01242 11.16975 11.18004 11.34298 11.43068 11.46716 11.49748 11.54405 11.63017 14.52275 14.55403 14.56400 14.56809 14.60160 14.60374 14.64234 14.65107 14.69282 14.70828 14.81612 14.85591 14.92500 14.96184 15.09258 15.12449 15.22564 15.23824 15.32685 15.36039 17.61771 17.66870 17.81523 17.82379 18.13525 18.15837 24.15007 24.37046 24.38335 24.58371 24.59584 24.86124 25.05034 25.07057 25.10705 25.29974 25.34426 25.45356 25.51461 25.88388 36.21346 36.23824 36.30824 36.56325 50.33853 50.36082 50.61834 50.64597 189.74452 189.77901 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.811007 -0.631775 -0.529567 -0.637987 -0.585404 -0.659219 -0.799340 -0.702047 -0.706439 -0.694414 0.362619 0.582475 0.022950 -0.043784 -0.368101 -0.257294 0.560773 0.565385 0.939203 1.334109 0.031168 -0.011531 -0.438820 -0.490151 0.125378 0.162538 0.216716 0.369667 0.117473 0.116514 0.218791 0.121511 0.162388 0.128980 0.165336 0.152949 0.197366 0.126023 0.293218 0.132206 0.161142 -1.00000 -0.1751 2.5057 0.0814 2.5131 -172.7346 -181.3522 -180.3130 14.5186 9.1881 -13.2775 5.3986 -3.2189 -2.1797 14.5186 9.1881 -13.2775 58.5903 29.8857 15.9047 6.9647 6.8532 -0.9766 23.0294 3.5484 0.0077 -16.4239 -6664.0809 -3578.0740 -2085.5564 113.2144 -76.4828 162.3168 -147.4357 84.4817 -133.2487 -1669.6342 -1471.4460 -978.1633 -60.9393 89.7253 63.6379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 APULGAR 2024-11-01T00:00:00.000 0 Single Point thiophanate CONF25 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.6434835 RMSD=1.694e-09 Dipole=0.0768698,-0.7042978,0.6896714 Quadrupole=7.2566375,-14.5406802,7.2840427,-10.0052992,3.0603882,2.1937638 PG=C01 [X(C14H17N4O4S2)] 0 0.9922841245 2.955662979 -0.4422749058 0 -1.2423197998 -3.2915528556 0.2975478835 0 1.3383641569 0.3062370547 -2.8206037644 0 2.6577303235 -1.228783416 2.152218248 0 2.1184320092 -0.6282640226 -0.9151738089 0 0.9225861475 0.2097099623 2.3845079411 0 -1.3518604621 1.8478264679 0.1546589574 0 -1.3348588856 -0.7379842212 1.2349866209 0 0.072239885 0.4197743338 -0.9472963921 0 0.6325313808 -1.9172501404 1.5340075645 0 -2.4937332244 1.0273856916 0.0671766932 0 -2.5044985197 -0.2882056276 0.5853357878 0 -3.6798071253 1.5433016416 -0.4689798931 0 -3.671279412 -1.0511073897 0.5258450012 0 -4.8436433402 0.7823587722 -0.5142240744 0 -4.8352144529 -0.5232415327 -0.0262528797 0 -0.1001681397 1.6138545572 -0.465840412 0 -0.6750517986 -1.8962554647 1.042525566 0 1.2541863223 0.0165101862 -1.4879106462 0 1.3713335979 -0.8634444233 2.0369838367 0 2.5712708098 -0.0369685601 -3.4710929578 0 3.5869284499 -0.1700931021 2.5115209318 0 3.6560841448 0.9909937589 -3.1770022993 0 3.8938368798 0.7367624901 1.3325673911 0 -3.664214332 2.5483951076 -0.8770849939 0 -3.6562559125 -2.0545540723 0.9250932259 0 -1.521614867 2.8344246805 0.2806770461 0 -0.7494900864 0.0178891198 1.5991183145 0 -5.7463613995 1.2026448622 -0.9449197899 0 -5.7326901745 -1.1306869613 -0.0648834737 0 1.1607516382 -2.7203441933 1.2252875115 0 2.3228304319 -0.0552763138 -4.5353229595 0 2.8839009174 -1.0373995576 -3.1601713503 0 4.4697725361 -0.7158142297 2.8493346969 0 3.1678932702 0.3912593176 3.34973343 0 3.3151788373 1.9915628584 -3.4519236353 0 3.8895965521 0.9949347166 -2.1117662036 0 4.5649935218 0.7534238507 -3.7414692785 0 3.01199051 1.2978269473 1.0187520293 0 4.6741082295 1.4482160053 1.6248025409 0 4.2400340063 0.1505844809 0.4800819277