Gaussian 16 GINC-HAMILTON11 APULGAR Optimization thiophanate CONF28 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:.7711,3.1794,-.0299;-.7057,-3.0125,-.2481;1.0798,.1535,-2.8542;2.7872,-.8355,2.1033;2.0901,.0722,-.8554;.8786,.2849,2.4861;-1.4906,1.901,.3127;-1.1776,-.7281,1.0809;-.0753,.8185,-1.0875;.9074,-1.6769,1.3017;-2.5267,.99,.1053;-2.3737,-.3637,.45;-3.7584,1.4184,-.3801;-3.4211,-1.2529,.256;-4.8084,.5319,-.5534;-4.6329,-.8092,-.2504;-.2421,1.852,-.3218;-.3584,-1.7267,.7428;1.1143,.3717,-1.5168;1.4827,-.6343,1.9899;2.1595,-.5561,-3.4203;3.5603,.2382,2.6496;2,-2.0581,-3.2672;3.8228,1.3381,1.6437;-3.8735,2.4601,-.6539;-3.2836,-2.2916,.5162;-1.7378,2.8255,.6231;-.7417,.0265,1.6114;-5.7537,.8868,-.9442;-5.4415,-1.5139,-.395;1.534,-2.3527,.8937;3.1135,-.2309,-2.9989;2.1573,-.2877,-4.4797;4.4908,-.2384,2.961;3.0713,.6341,3.5422;1.063,-2.4002,-3.7068;2.8213,-2.5767,-3.767;1.9987,-2.3515,-2.2187;2.9087,1.8397,1.3234;4.4782,2.0806,2.1042;4.315,.9495,.7541; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517934/Gau-3560890.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517934/" 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 CONF28 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 1.6953 1.66 1.3555 1.4105 1.3248 1.4315 1.2164 1.2066 1.3951 1.4014 1.006 1.4006 1.3351 1.0202 1.2969 1.3413 1.3847 1.3753 1.0079 1.4052 1.3915 1.3876 1.385 1.0832 1.3863 1.0796 1.386 1.0827 1.0822 1.5182 1.0925 1.0929 1.5134 1.0909 1.092 1.09 1.0923 1.0888 1.0908 1.0922 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 117.2271 116.7774 124.8574 117.6083 113.0015 127.1956 113.998 115.0063 124.645 127.7062 112.3816 116.8014 120.7784 120.5461 118.5855 117.008 122.7409 120.0609 121.177 118.5737 120.2184 120.3786 119.131 120.486 119.7316 119.8213 120.4345 120.0157 119.565 120.415 115.2848 130.4479 114.1887 127.0241 117.3897 115.5806 121.1479 110.2999 128.2795 124.9915 109.8482 125.0197 112.1339 111.3373 105.3079 110.3259 109.9054 107.6139 112.6518 103.9961 110.0039 111.0561 110.9438 107.8833 111.1052 110.1525 111.3364 108.2274 107.6234 108.2789 112.5843 108.5372 111.2384 108.3043 107.6406 108.4197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6.3342 -168.1399 82.3292 -41.8289 -158.1718 -11.6398 172.4968 -78.0927 161.5598 46.2487 63.7225 -119.7769 -141.9034 34.5972 173.1313 -3.9865 17.7357 -159.3821 -129.4225 55.5952 27.3202 -147.6621 -16.43 164.4543 -172.9743 7.9101 21.4074 -162.0177 -131.3979 54.6284 170.0889 -10.7063 10.9097 -169.8855 -165.8639 18.2742 -7.4702 176.6679 3.9022 179.0261 -172.6658 2.4581 -178.0708 3.9499 -1.4946 -179.4739 173.4245 -5.813 -1.4098 179.3526 -0.5392 -179.2535 177.4071 -1.3072 -0.6573 -179.9023 178.5699 -0.6752 1.6318 -179.1297 -179.6619 -0.4234 56.7398 176.6599 -63.2056 -178.5409 -58.6208 61.5137 -60.0297 59.8904 -179.9751 64.4389 -175.678 -56.4773 -179.3624 -59.4793 59.7214 -59.3838 60.4993 179.7 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2570.1137220636 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= 2.75D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.26D-07 NBFU= 644 Berny optimization. local minimum Step number 18 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00506 0.00534 0.01175 0.01284 0.01529 0.01566 0.01834 0.01942 0.02009 0.02063 0.02107 0.02159 0.02245 0.02253 0.02267 0.02274 0.02275 0.02281 0.02315 0.02343 0.02518 0.02660 0.04200 0.04729 0.05016 0.05183 0.05285 0.05547 0.05681 0.05706 0.05742 0.05788 0.05874 0.06404 0.08691 0.11641 0.11805 0.12291 0.13903 0.13918 0.14684 0.15409 0.15761 0.15807 0.15938 0.15987 0.15998 0.16001 0.16004 0.16012 0.16040 0.16047 0.16193 0.17814 0.21922 0.21994 0.22213 0.22598 0.23475 0.23691 0.23864 0.24335 0.24662 0.24702 0.24978 0.25134 0.25237 0.25434 0.25675 0.27268 0.27748 0.30459 0.30908 0.32855 0.34439 0.34493 0.34549 0.34558 0.34608 0.34701 0.34782 0.34809 0.34974 0.35051 0.35602 0.35671 0.35700 0.35770 0.36477 0.36640 0.40562 0.41709 0.42711 0.43283 0.44086 0.44284 0.45117 0.46052 0.46325 0.46436 0.46632 0.47553 0.47830 0.48277 0.48943 0.49522 0.51162 0.57125 0.58640 0.59721 0.67587 0.82317 0.93016 1.01704 1.16770 1.46729 -3.43293566e-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 3.25008 3.17740 2.59837 2.70815 2.53469 2.74981 2.31641 2.29309 2.66102 2.67030 1.90660 2.66634 2.54136 1.93479 2.47033 2.54670 2.64145 2.61486 1.90732 2.67224 2.64317 2.63609 2.62991 2.04993 2.63142 2.04106 2.63372 2.05010 2.04925 2.87933 2.06523 2.06602 2.86887 2.06292 2.06379 2.06508 2.07098 2.06148 2.06189 2.07053 2.06214 2.02870 2.02111 2.19225 2.04324 1.96711 2.25136 1.99000 1.99408 2.18359 2.23207 1.97544 2.02412 2.11554 2.09601 2.07010 2.04333 2.14282 2.09371 2.11513 2.06432 2.10326 2.10237 2.07421 2.10656 2.08967 2.09129 2.10203 2.09487 2.08621 2.10206 2.01593 2.26856 1.99751 2.23263 2.04729 2.00326 2.11130 1.93252 2.23409 2.18190 1.91272 2.18686 1.94243 1.91608 1.82615 1.93518 1.93856 1.90222 1.94742 1.80375 1.89405 1.95896 1.94637 1.90717 1.93016 1.92598 1.92451 1.89878 1.88491 1.89862 1.94463 1.90036 1.93087 1.90062 1.88017 1.90666 0.10840 -2.93138 1.41766 -0.73150 -2.77050 -0.20079 3.00092 -1.36721 2.80748 0.78416 1.09485 -2.10719 -2.49972 0.58143 3.02625 -0.06830 0.32080 -2.77375 -2.36753 0.86169 0.42401 -2.62996 -0.21329 2.92380 -3.00416 0.13293 0.43587 -2.76115 -2.31699 0.93543 2.97140 -0.16619 0.18683 -2.95077 -2.89656 0.30535 -0.12040 3.08152 0.05755 3.11411 -3.02447 0.03209 -3.10182 0.07267 -0.01910 -3.12780 3.03380 -0.09669 -0.01772 3.13497 -0.00855 -3.12894 3.09942 -0.02097 -0.01034 3.14125 3.11994 -0.01165 0.02349 -3.12820 -3.13945 -0.00794 1.00223 3.10400 -1.08129 3.14042 -1.04100 1.05690 -1.02493 1.07684 -3.10845 1.11094 -3.07569 -0.98017 3.12616 -1.06046 1.03505 -1.01039 1.08617 -3.10150 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 -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 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00001 0.00000 -0.00005 0.00002 -0.00002 0.00001 0.00006 -0.00006 0.00004 0.00005 -0.00000 -0.00002 0.00001 0.00005 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00000 0.00003 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00003 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00010 0.00008 -0.00004 -0.00004 -0.00003 -0.00000 -0.00013 0.00001 0.00001 0.00002 -0.00001 0.00007 0.00013 0.00021 -0.00007 0.00002 -0.00020 -0.00010 0.00003 -0.00004 0.00016 0.00010 0.00013 -0.00005 0.00000 -0.00018 0.00003 -0.00008 0.00024 0.00022 0.00005 0.00022 -0.00009 0.00007 -0.00007 -0.00019 0.00008 -0.00005 -0.00002 0.00004 -0.00009 -0.00003 -0.00002 -0.00001 0.00005 0.00006 0.00006 0.00007 -0.00001 -0.00000 -0.00003 -0.00000 -0.00004 -0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00009 -0.00007 -0.00009 -0.00011 -0.00010 -0.00005 -0.00008 -0.00006 0.00010 0.00009 0.00006 0.00009 0.00008 0.00005 0.00011 0.00010 0.00007 -0.00002 -0.00001 0.00007 0.00002 0.00007 0.00006 -0.00005 -0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00006 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00006 -0.00000 0.00001 0.00004 0.00014 -0.00002 0.00003 0.00005 -0.00002 0.00002 0.00001 0.00009 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00006 0.00008 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00000 0.00004 -0.00003 0.00001 -0.00000 0.00004 0.00002 -0.00001 -0.00003 0.00005 -0.00007 0.00005 0.00001 0.00003 0.00001 0.00004 -0.00012 -0.00016 -0.00007 -0.00007 -0.00005 0.00001 0.00001 0.00055 0.00054 0.00019 0.00030 -0.00030 -0.00019 -0.00003 -0.00011 0.00018 0.00010 0.00004 -0.00003 -0.00017 -0.00024 0.00036 0.00023 -0.00038 -0.00041 0.00033 0.00039 -0.00012 -0.00006 -0.00018 -0.00022 0.00027 0.00022 -0.00015 -0.00007 -0.00014 -0.00007 0.00006 0.00004 0.00006 0.00003 0.00011 0.00009 0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00005 -0.00000 -0.00004 0.00002 -0.00001 0.00004 -0.00019 -0.00023 -0.00021 -0.00019 -0.00024 -0.00022 -0.00020 -0.00024 -0.00022 0.00015 0.00014 0.00007 0.00013 0.00013 0.00005 0.00016 0.00016 0.00008 3.25006 3.17739 2.59844 2.70818 2.53476 2.74987 2.31636 2.29308 2.66106 2.67025 1.90659 2.66631 2.54137 1.93478 2.47036 2.54673 2.64143 2.61480 1.90732 2.67225 2.64315 2.63609 2.62991 2.04994 2.63141 2.04106 2.63372 2.05010 2.04926 2.87931 2.06523 2.06603 2.86883 2.06292 2.06378 2.06508 2.07099 2.06148 2.06189 2.07055 2.06215 2.02864 2.02111 2.19225 2.04327 1.96725 2.25134 1.99002 1.99413 2.18357 2.23210 1.97546 2.02421 2.11554 2.09599 2.07011 2.04335 2.14283 2.09369 2.11514 2.06430 2.10327 2.10237 2.07422 2.10654 2.08965 2.09132 2.10202 2.09489 2.08621 2.10205 2.01593 2.26856 1.99750 2.23262 2.04732 2.00324 2.11129 1.93246 2.23416 2.18192 1.91271 2.18685 1.94242 1.91606 1.82616 1.93520 1.93857 1.90219 1.94738 1.80376 1.89404 1.95898 1.94642 1.90715 1.93015 1.92598 1.92455 1.89875 1.88491 1.89861 1.94467 1.90038 1.93086 1.90060 1.88022 1.90659 0.10844 -2.93137 1.41769 -0.73150 -2.77046 -0.20091 3.00075 -1.36728 2.80741 0.78410 1.09486 -2.10718 -2.49917 0.58198 3.02644 -0.06799 0.32050 -2.77394 -2.36757 0.86157 0.42419 -2.62986 -0.21325 2.92377 -3.00433 0.13269 0.43623 -2.76091 -2.31737 0.93502 2.97174 -0.16580 0.18671 -2.95083 -2.89674 0.30513 -0.12013 3.08174 0.05740 3.11404 -3.02462 0.03202 -3.10175 0.07271 -0.01904 -3.12777 3.03391 -0.09660 -0.01770 3.13497 -0.00856 -3.12897 3.09944 -0.02098 -0.01031 3.14123 3.11999 -0.01165 0.02345 -3.12818 -3.13945 -0.00790 1.00204 3.10376 -1.08150 3.14023 -1.04124 1.05668 -1.02512 1.07659 -3.10867 1.11108 -3.07554 -0.98010 3.12629 -1.06033 1.03510 -1.01023 1.08633 -3.10141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.000736 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.715618e-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 1.7199 1.6814 1.375 1.4331 1.3413 1.4551 1.2258 1.2135 1.4082 1.4131 1.0089 1.411 1.3448 1.0238 1.3072 1.3477 1.3978 1.3837 1.0093 1.4141 1.3987 1.395 1.3917 1.0848 1.3925 1.0801 1.3937 1.0849 1.0844 1.5237 1.0929 1.0933 1.5181 1.0916 1.0921 1.0928 1.0959 1.0909 1.0911 1.0957 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 116.2357 115.8011 125.6066 117.0688 112.707 128.9933 114.0183 114.2523 125.1104 127.8883 113.1845 115.9733 121.2113 120.0926 118.6079 117.0743 122.7747 119.9609 121.1881 118.277 120.5078 120.4569 118.8432 120.6967 119.7291 119.8222 120.4375 120.0271 119.5312 120.4393 115.5041 129.979 114.4489 127.9204 117.3008 114.7782 120.9683 110.7254 128.0037 125.0138 109.5905 125.2977 111.293 109.7831 104.6308 110.8774 111.0712 108.989 111.5792 103.3475 108.5213 112.2403 111.5189 109.2726 110.5903 110.3503 110.2663 108.792 107.9973 108.7827 111.4194 108.8827 110.6304 108.8977 107.726 109.2435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6.2106 -167.9559 81.2258 -41.9121 -158.7381 -11.5044 171.9399 -78.3353 160.8569 44.9289 62.73 -120.733 -143.2233 33.3137 173.3914 -3.9131 18.3803 -158.9242 -135.6496 49.371 24.2939 -150.6856 -12.2206 167.5215 -172.1258 7.6164 24.9734 -158.202 -132.754 53.5959 170.2489 -9.5222 10.7043 -169.0668 -165.9609 17.4955 -6.8983 176.5581 3.2975 178.4255 -173.2896 1.8384 -177.7209 4.1637 -1.0945 -179.2099 173.8242 -5.5397 -1.0155 179.6206 -0.4899 -179.2748 177.5837 -1.2012 -0.5925 179.9804 178.7596 -0.6676 1.3457 -179.2324 -179.877 -0.4551 57.4237 177.8459 -61.9534 179.933 -59.6448 60.556 -58.724 61.6981 -178.1011 63.6521 -176.2238 -56.1597 179.1158 -60.7601 59.304 -57.891 62.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0543707090 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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0.2575721 0.1721438 0.1615570 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= 664 663 663 663 664 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= 2.87D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.71D-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= 662 661 661 662 662 MxSgAt= 41 MxSgA2= 41. 1 -1.68651557e-01 5.89466064e-01 -1.52504113e+00 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 0.009779899 0.012298165 0.001794278 -0.001839440 -0.012181529 -0.009733107 -0.007232091 0.002881485 -0.010696427 0.009183404 -0.008885617 -0.002953647 0.011745438 -0.003625436 0.009341273 -0.006287149 0.011688574 0.005206659 -0.001782549 0.003989200 0.005133005 -0.001087924 0.004313443 0.004477601 -0.004035691 -0.005542990 -0.003589491 0.003809475 -0.003741920 -0.000323224 -0.003464042 -0.000975871 0.000573930 -0.003347435 0.000269210 -0.000357748 -0.001800673 0.005491588 -0.001763185 -0.000773623 -0.005356326 0.001192363 -0.004288378 0.002141214 -0.001932673 -0.003624459 -0.004141395 -0.000408392 -0.003514217 0.000515099 0.001568868 0.000407920 -0.001261511 0.002857748 -0.003018432 0.001341292 0.001825365 -0.004187007 -0.003733751 -0.000848566 0.009984387 -0.004504471 -0.007851690 0.008008239 0.006941798 0.006300059 -0.000478031 -0.003789164 0.001073367 -0.000204967 0.002860984 -0.002724892 0.000402365 0.001317840 -0.000138501 0.000328458 -0.000216188 0.000418064 -0.000763403 0.002221546 0.000521416 0.002178285 0.001266691 0.000593221 -0.001412074 0.000530347 -0.000602683 -0.001214064 -0.001121131 -0.000248213 0.002360929 -0.000091773 0.000200831 -0.000481221 0.001449932 0.002583401 -0.001063666 0.000987943 -0.000956563 0.000651281 -0.001589020 -0.000223590 -0.002860462 -0.000769735 -0.000116931 -0.002149541 0.000312017 -0.000802351 0.002194216 -0.000846173 -0.001245774 -0.000219478 0.000943389 0.001985174 -0.001456125 -0.001282084 0.000183700 0.001408229 0.001790524 0.001419977 0.000143618 -0.001896195 -0.001732654 0.012298165 0.004160549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1860.55854123395 -1860.55854211173 -0.000000877782 -1860.55854209730 0.000000014435 -1860.55854213671 -0.000000039413 -1860.55854213784 -0.000000001132 -1860.55854213799 -0.000000000145 -1860.55854213825 -0.000000000263 -1860.55854213805 0.000000000206 -1860.55854213818 -0.000000000136 -1860.55854214 9 1.855251343014e+03 -9.505473960816e+03 3.239074196632e+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) PT143072.400S 2024-10-30T23:19:49.000 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 -0.701660 -0.461870 0.047675 -0.076205 -0.185075 -0.188749 -0.133462 0.098814 -0.063563 -0.042352 0.250983 0.279109 -0.260969 -0.072195 -0.257650 -0.365612 -0.336205 -0.051271 -0.189753 -0.080252 -0.115019 -0.069593 -0.363655 -0.423324 0.110922 0.136644 0.299243 0.294770 0.102278 0.103014 0.256634 0.152011 0.123140 0.129587 0.155281 0.143848 0.105146 0.164374 0.223713 0.110180 0.151069 -1.00000 -88.69583 -88.64454 -19.07547 -19.02851 -19.01795 -18.96587 -14.26801 -14.25710 -14.22287 -14.15535 -10.24069 -10.20101 -10.18179 -10.14312 -10.13726 -10.12541 -10.12156 -10.11268 -10.08630 -10.08346 -10.08331 -10.08154 -10.05839 -10.05329 -7.78366 -7.73174 -5.74787 -5.74211 -5.73867 -5.69610 -5.68967 -5.68736 -1.02833 -0.97095 -0.93991 -0.90031 -0.88008 -0.85533 -0.82836 -0.77441 -0.74748 -0.68777 -0.66100 -0.65961 -0.64991 -0.63658 -0.58384 -0.56926 -0.54871 -0.54485 -0.51818 -0.50333 -0.49542 -0.48176 -0.46189 -0.44470 -0.43601 -0.42571 -0.41169 -0.39845 -0.39191 -0.37561 -0.36672 -0.36360 -0.35735 -0.35659 -0.34069 -0.33990 -0.33184 -0.32777 -0.30918 -0.29773 -0.29521 -0.28991 -0.28472 -0.27934 -0.27862 -0.27303 -0.27004 -0.26382 -0.25308 -0.24964 -0.24082 -0.22411 -0.21719 -0.21128 -0.20301 -0.18251 -0.17335 -0.16297 -0.15146 -0.13014 -0.12816 -0.11974 -0.11505 -0.07465 -0.06943 0.05389 0.07506 0.08434 0.08888 0.09251 0.09676 0.10225 0.10644 0.11479 0.11630 0.11876 0.12140 0.12847 0.13016 0.13524 0.13936 0.14113 0.14288 0.14551 0.14791 0.15296 0.15811 0.15948 0.16399 0.16821 0.17424 0.17570 0.17926 0.18254 0.18556 0.18825 0.19095 0.19308 0.19866 0.20298 0.20932 0.20971 0.21348 0.21497 0.22034 0.22188 0.22500 0.22653 0.22855 0.23247 0.23361 0.23855 0.24288 0.24588 0.25044 0.25337 0.25719 0.25825 0.26138 0.26257 0.26637 0.26953 0.27255 0.27358 0.27888 0.28230 0.28341 0.28573 0.28755 0.29149 0.29485 0.29596 0.29888 0.30188 0.30446 0.30566 0.30799 0.31145 0.31687 0.32160 0.32698 0.32913 0.33062 0.33276 0.33482 0.33728 0.33934 0.34371 0.34691 0.34898 0.35354 0.35560 0.36159 0.36221 0.36798 0.36976 0.37674 0.37990 0.38445 0.38594 0.38908 0.38991 0.39497 0.40121 0.40354 0.40768 0.40891 0.41371 0.41663 0.42236 0.42571 0.42989 0.43241 0.43753 0.43910 0.44275 0.44949 0.45232 0.45773 0.45976 0.46256 0.46661 0.46714 0.47088 0.47418 0.48108 0.48404 0.48810 0.48914 0.49554 0.49971 0.50140 0.50176 0.50598 0.51799 0.52094 0.52376 0.52547 0.53346 0.54032 0.54763 0.55009 0.55384 0.56009 0.56283 0.57666 0.58184 0.58535 0.59145 0.59894 0.60323 0.61498 0.61563 0.62443 0.63153 0.63549 0.64163 0.65121 0.65274 0.66249 0.66809 0.67380 0.67857 0.68993 0.69275 0.70016 0.70144 0.71378 0.71891 0.72865 0.73924 0.74604 0.75189 0.75329 0.75443 0.76053 0.76757 0.77152 0.78166 0.78349 0.78865 0.79598 0.79689 0.80168 0.80576 0.81119 0.81302 0.82188 0.82462 0.82980 0.83154 0.83524 0.84138 0.84732 0.85089 0.85541 0.85997 0.86275 0.87643 0.87762 0.89045 0.89821 0.90705 0.91646 0.91752 0.92381 0.93333 0.94017 0.94387 0.95240 0.95957 0.96440 0.96877 0.98432 0.98764 1.00505 1.01029 1.01300 1.02174 1.02470 1.03154 1.04231 1.04783 1.05555 1.06257 1.06463 1.08109 1.08444 1.09271 1.09989 1.11203 1.11255 1.11696 1.12120 1.12545 1.13665 1.14426 1.14653 1.15416 1.16218 1.16601 1.17343 1.17917 1.18836 1.19276 1.20790 1.21193 1.21392 1.22734 1.23088 1.25364 1.25775 1.26815 1.27662 1.28008 1.28535 1.29098 1.31724 1.33467 1.34674 1.34978 1.35963 1.36780 1.38145 1.38554 1.39816 1.40574 1.41192 1.42881 1.43158 1.43673 1.45343 1.46138 1.47675 1.48547 1.49074 1.49661 1.51316 1.52963 1.53868 1.54712 1.57044 1.57280 1.59111 1.59611 1.60021 1.60905 1.61408 1.62687 1.62876 1.62985 1.65254 1.65608 1.65687 1.66297 1.67549 1.68128 1.68732 1.69561 1.69723 1.70077 1.71381 1.72104 1.72700 1.73943 1.74078 1.74857 1.75402 1.75880 1.77269 1.77808 1.78257 1.79697 1.80208 1.81777 1.82728 1.83329 1.83809 1.84370 1.85074 1.86000 1.86207 1.86955 1.88532 1.88967 1.89516 1.90993 1.91895 1.92259 1.93008 1.94104 1.94485 1.95048 1.96177 1.97150 1.97962 1.98792 1.99408 1.99808 2.00910 2.01126 2.02637 2.03111 2.03723 2.04630 2.05677 2.06636 2.06844 2.08606 2.09134 2.10018 2.10720 2.11057 2.12265 2.14476 2.14912 2.16453 2.16800 2.18430 2.18597 2.20447 2.21100 2.22678 2.23407 2.24163 2.25178 2.26290 2.29872 2.30326 2.31406 2.32517 2.37271 2.38487 2.39568 2.40715 2.42310 2.43844 2.44493 2.46128 2.47933 2.49370 2.50009 2.50576 2.52939 2.56594 2.57306 2.58133 2.58835 2.59839 2.60895 2.61632 2.62006 2.63200 2.63963 2.66717 2.67787 2.69691 2.69871 2.70917 2.72149 2.73719 2.74626 2.75205 2.76097 2.77150 2.77901 2.78716 2.79478 2.80130 2.80505 2.81528 2.81694 2.83456 2.84139 2.84340 2.84768 2.85923 2.86687 2.87501 2.88797 2.89680 2.90382 2.91193 2.93073 2.94110 2.94386 2.95253 2.96218 2.96896 2.97526 2.98273 2.99907 3.01899 3.03241 3.04208 3.06554 3.06948 3.08671 3.10209 3.10987 3.12404 3.14980 3.17147 3.17659 3.18654 3.20086 3.21084 3.21785 3.23571 3.23931 3.25533 3.31517 3.32125 3.33680 3.33992 3.35782 3.38038 3.40030 3.41287 3.45877 3.46222 3.47016 3.48616 3.49201 3.50125 3.52486 3.54871 3.56534 3.59959 3.62751 3.63574 3.68909 3.73504 3.75527 3.76724 3.79902 3.91697 3.91991 3.92871 3.93507 3.94351 3.95417 3.99073 4.01077 4.03696 4.05590 4.07825 4.10631 4.12287 4.14278 4.14751 4.18862 4.22407 4.23587 4.26911 4.27446 4.33235 4.34850 4.37750 4.51672 4.75022 4.90213 4.90235 4.94978 4.98201 5.08406 5.17381 5.22250 5.23002 5.24759 5.30628 5.32318 5.39194 5.46762 5.53297 5.58196 5.80544 5.82087 6.01874 6.07253 8.15727 8.18258 17.50552 17.54850 17.55531 17.59370 17.69685 17.72831 23.71623 23.85155 23.92554 23.93837 23.96794 23.97157 24.04004 24.04399 24.05772 24.08683 24.09772 24.14307 24.19031 24.28507 35.68217 35.72999 35.76857 35.82886 50.01188 50.07262 50.13831 50.16906 189.34105 189.36446 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 -0.696658 -0.470936 0.023692 -0.093596 -0.179496 -0.185058 -0.133450 0.104589 -0.103046 -0.033548 0.251272 0.264213 -0.267787 -0.067531 -0.258824 -0.397697 -0.314640 -0.025699 -0.154642 -0.100837 -0.125024 -0.062505 -0.352227 -0.424215 0.113110 0.140239 0.297989 0.307511 0.104637 0.105640 0.259576 0.155374 0.125827 0.130456 0.158502 0.144525 0.106051 0.162361 0.230931 0.113984 0.146938 -1.00000 -1.54998287e-01 1.06291077e+00 -1.30648571e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3940 2.7016 -3.3208 4.2990 -164.7922 -194.2162 -175.9276 11.6333 -6.0923 10.9687 13.5198 -15.9041 2.3844 11.6333 -6.0923 10.9687 51.9854 34.0147 -16.7221 -2.5105 -4.4650 -2.5054 25.2619 18.5116 -9.9961 19.9679 -5773.3750 -3568.7901 -2567.9424 -39.1204 -142.9630 130.3746 168.9090 -25.3780 91.9482 -1477.7537 -1400.7629 -1020.8985 -1.5860 -57.4578 28.7532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1860.5585421 5.205E-9 1.075E-5 10.5433813,-16.2901885,5.7468072,-8.7488906,1.485347,0.5413238 C01 [X(C14H17N4O4S2)] -0.1757654 -1.4722122 0.8138835 -0.000002275 0.000000680 -0.000002642 -0.000003342 -0.000000105 0.000000962 -0.000010989 0.000010073 -0.000001662 0.000015197 -0.000017516 -0.000001729 -0.000025821 0.000010362 -0.000022652 -0.000004497 -0.000005405 -0.000002393 0.000014974 0.000028540 -0.000009168 0.000004262 0.000010068 -0.000010087 -0.000024318 0.000007856 -0.000001157 0.000013969 0.000024412 0.000001273 -0.000020249 -0.000005765 -0.000005750 0.000009002 -0.000011531 0.000012363 0.000010336 -0.000002557 -0.000001362 0.000001629 0.000002895 -0.000000010 -0.000005851 0.000002117 -0.000003179 0.000003169 -0.000000177 0.000001487 -0.000000961 -0.000005939 0.000007494 0.000001761 -0.000006647 0.000001547 0.000055398 -0.000023123 0.000021736 -0.000035045 -0.000005340 -0.000004223 0.000006377 -0.000019477 -0.000001125 0.000011680 0.000026911 -0.000004602 -0.000001976 0.000016668 0.000006924 -0.000016504 -0.000020195 0.000004949 0.000001661 0.000000302 -0.000001144 -0.000001777 -0.000001747 0.000000274 -0.000002741 -0.000007537 0.000008642 -0.000004021 -0.000003567 0.000004354 -0.000000312 -0.000002709 0.000000008 -0.000000939 -0.000001184 -0.000001118 -0.000004276 -0.000004365 0.000000007 -0.000000097 0.000004063 -0.000000140 0.000003027 0.000001607 -0.000000346 0.000000797 -0.000000408 0.000003323 -0.000000212 -0.000004099 0.000000753 0.000000425 -0.000001409 -0.000000268 0.000001192 -0.000002995 -0.000002592 0.000000544 -0.000003931 -0.000000996 0.000001576 0.000004597 0.000001901 0.000004796 0.000005088 -0.000001267 0.000004432 0.000001487 0.000001612 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:.7227,3.2862,-.0078;-.7468,-3.127,-.2216;1.1436,.2221,-2.8551;2.7995,-.8969,2.084;2.0665,.1191,-.7898;.8962,.2919,2.4054;-1.5393,1.9364,.3227;-1.1745,-.7389,1.0148;-.0868,.9021,-1.1109;.8911,-1.7341,1.2995;-2.5743,1.0044,.1158;-2.4005,-.3644,.4254;-3.826,1.4351,-.3362;-3.4543,-1.2597,.2409;-4.8788,.5405,-.5036;-4.687,-.8121,-.2273;-.2816,1.9258,-.3215;-.3838,-1.7885,.7291;1.1186,.44,-1.4977;1.484,-.6694,1.955;2.2647,-.5156,-3.3577;3.5879,.2158,2.5915;2.0688,-2.0152,-3.1716;3.8581,1.2474,1.5109;-3.9497,2.4838,-.5846;-3.2998,-2.3021,.4773;-1.8063,2.856,.6405;-.7011,.0216,1.5107;-5.837,.8967,-.8667;-5.4957,-1.5211,-.3655;1.52,-2.434,.9345;3.1802,-.1784,-2.8653;2.3141,-.2544,-4.4182;4.5035,-.2636,2.9431;3.0615,.6548,3.4417;1.1517,-2.347,-3.6646;2.9164,-2.5658,-3.5951;1.9876,-2.2568,-2.1109;2.9333,1.7068,1.1585;4.5085,2.0282,1.9206;4.3478,.7854,.6521; Gaussian 16 GINC-HAMILTON11 APULGAR Optimization thiophanate CONF28 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:.7227,3.2862,-.0078;-.7468,-3.127,-.2216;1.1436,.2221,-2.855;2.7995,-.8969,2.084;2.0665,.1191,-.7898;.8962,.2919,2.4054;-1.5393,1.9364,.3226;-1.1745,-.7389,1.0148;-.0868,.9021,-1.1109;.8911,-1.7341,1.2995;-2.5743,1.0044,.1158;-2.4005,-.3644,.4254;-3.826,1.4351,-.3362;-3.4543,-1.2597,.2409;-4.8788,.5404,-.5036;-4.687,-.8121,-.2273;-.2816,1.9258,-.3215;-.3838,-1.7885,.7291;1.1186,.44,-1.4977;1.484,-.6694,1.955;2.2647,-.5156,-3.3577;3.588,.2158,2.5915;2.0688,-2.0152,-3.1716;3.8581,1.2474,1.5109;-3.9497,2.4838,-.5846;-3.2998,-2.3022,.4773;-1.8063,2.856,.6405;-.7011,.0216,1.5107;-5.837,.8967,-.8667;-5.4957,-1.5211,-.3655;1.52,-2.434,.9345;3.1802,-.1784,-2.8653;2.3141,-.2544,-4.4182;4.5035,-.2636,2.9431;3.0615,.6548,3.4417;1.1517,-2.347,-3.6646;2.9164,-2.5658,-3.5951;1.9876,-2.2568,-2.1109;2.9333,1.7068,1.1585;4.5085,2.0282,1.9206;4.3478,.7854,.6521; Optimization thiophanate CONF28 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 1.7199 1.6814 1.375 1.4331 1.3413 1.4551 1.2258 1.2135 1.4082 1.4131 1.0089 1.411 1.3448 1.0238 1.3072 1.3477 1.3978 1.3837 1.0093 1.4141 1.3987 1.395 1.3917 1.0848 1.3925 1.0801 1.3937 1.0849 1.0844 1.5237 1.0929 1.0933 1.5181 1.0916 1.0921 1.0928 1.0959 1.0909 1.0911 1.0957 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 41 116.2357 115.8011 125.6066 117.0688 112.707 128.9933 114.0183 114.2523 125.1104 127.8883 113.1845 115.9733 121.2113 120.0926 118.6079 117.0743 122.7747 119.9609 121.1881 118.277 120.5078 120.4569 118.8432 120.6967 119.7291 119.8222 120.4375 120.0271 119.5312 120.4393 115.5041 129.979 114.4489 127.9204 117.3008 114.7782 120.9683 110.7254 128.0037 125.0138 109.5905 125.2977 111.293 109.7831 104.6308 110.8774 111.0712 108.989 111.5792 103.3475 108.5213 112.2403 111.5189 109.2726 110.5903 110.3503 110.2663 108.792 107.9973 108.7827 111.4194 108.8827 110.6304 108.8977 107.726 109.2435 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6.2106 -167.9559 81.2258 -41.9121 -158.7381 -11.5044 171.9399 -78.3353 160.8569 44.9289 62.73 -120.733 -143.2233 33.3137 173.3914 -3.9131 18.3803 -158.9242 -135.6496 49.371 24.2939 -150.6856 -12.2206 167.5215 -172.1258 7.6164 24.9734 -158.202 -132.754 53.5959 170.2489 -9.5222 10.7043 -169.0668 -165.9609 17.4955 -6.8983 176.5581 3.2975 178.4255 -173.2896 1.8384 -177.7209 4.1637 -1.0945 -179.2099 173.8242 -5.5397 -1.0155 179.6206 -0.4899 -179.2748 177.5837 -1.2012 -0.5925 179.9804 178.7596 -0.6676 1.3457 -179.2324 -179.877 -0.4551 57.4237 177.8459 -61.9534 179.933 -59.6448 60.556 -58.724 61.6981 -178.1011 63.6521 -176.2238 -56.1597 179.1158 -60.7601 59.304 -57.891 62.2331 -177.7028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00206 0.00249 0.00339 0.00570 0.00648 0.00670 0.00682 0.00841 0.00927 0.00998 0.01273 0.01514 0.01684 0.01698 0.01846 0.02052 0.02173 0.02297 0.02410 0.02471 0.02658 0.02848 0.03258 0.04249 0.04343 0.04420 0.04469 0.04573 0.04619 0.04903 0.05209 0.05913 0.06099 0.06440 0.06543 0.09413 0.09632 0.09762 0.10936 0.11380 0.11583 0.11764 0.12010 0.12140 0.12180 0.12342 0.12364 0.12449 0.12640 0.13159 0.13812 0.14159 0.14647 0.16498 0.16950 0.17063 0.18255 0.18826 0.19131 0.19178 0.19575 0.20877 0.21531 0.21996 0.22600 0.23004 0.23743 0.23827 0.23976 0.24959 0.27425 0.28069 0.29016 0.29168 0.29552 0.29941 0.31314 0.32563 0.32906 0.32954 0.33033 0.33172 0.33200 0.33536 0.33641 0.33842 0.34310 0.34427 0.34879 0.35112 0.35347 0.35507 0.35658 0.36068 0.36309 0.37346 0.38597 0.39986 0.41193 0.42318 0.43515 0.45340 0.46323 0.46655 0.46918 0.47495 0.49448 0.50290 0.50676 0.52248 0.56684 0.62955 0.76192 0.80100 0.84693 0.97775 1.30864 Angle between quadratic step and forces= 73.13 degrees. 1 2 0.00022394 0.00000015 0.00000004 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 3.25008 3.17740 2.59837 2.70815 2.53469 2.74981 2.31641 2.29309 2.66102 2.67030 1.90660 2.66634 2.54136 1.93479 2.47033 2.54670 2.64145 2.61486 1.90732 2.67224 2.64317 2.63609 2.62991 2.04993 2.63142 2.04106 2.63372 2.05010 2.04925 2.87933 2.06523 2.06602 2.86887 2.06292 2.06379 2.06508 2.07098 2.06148 2.06189 2.07053 2.06214 2.02870 2.02111 2.19225 2.04324 1.96711 2.25136 1.99000 1.99408 2.18359 2.23207 1.97544 2.02412 2.11554 2.09601 2.07010 2.04333 2.14282 2.09371 2.11513 2.06432 2.10326 2.10237 2.07421 2.10656 2.08967 2.09129 2.10203 2.09487 2.08621 2.10206 2.01593 2.26856 1.99751 2.23263 2.04729 2.00326 2.11130 1.93252 2.23409 2.18190 1.91272 2.18686 1.94243 1.91608 1.82615 1.93518 1.93856 1.90222 1.94742 1.80375 1.89405 1.95896 1.94637 1.90717 1.93016 1.92598 1.92451 1.89878 1.88491 1.89862 1.94463 1.90036 1.93087 1.90062 1.88017 1.90666 0.10840 -2.93138 1.41766 -0.73150 -2.77050 -0.20079 3.00092 -1.36721 2.80748 0.78416 1.09485 -2.10719 -2.49972 0.58143 3.02625 -0.06830 0.32080 -2.77375 -2.36753 0.86169 0.42401 -2.62996 -0.21329 2.92380 -3.00416 0.13293 0.43587 -2.76115 -2.31699 0.93543 2.97140 -0.16619 0.18683 -2.95077 -2.89656 0.30535 -0.12040 3.08152 0.05755 3.11411 -3.02447 0.03209 -3.10182 0.07267 -0.01910 -3.12780 3.03380 -0.09669 -0.01772 3.13497 -0.00855 -3.12894 3.09942 -0.02097 -0.01034 3.14125 3.11994 -0.01165 0.02349 -3.12820 -3.13945 -0.00794 1.00223 3.10400 -1.08129 3.14042 -1.04100 1.05690 -1.02493 1.07684 -3.10845 1.11094 -3.07569 -0.98017 3.12616 -1.06046 1.03505 -1.01039 1.08617 -3.10150 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 -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 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00004 0.00007 0.00008 -0.00006 0.00000 0.00006 -0.00009 -0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00007 -0.00001 -0.00008 -0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00004 -0.00003 0.00005 0.00006 0.00019 0.00002 0.00004 0.00004 -0.00006 0.00003 0.00002 0.00011 0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00004 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00003 0.00006 -0.00002 -0.00001 0.00001 0.00007 -0.00004 -0.00002 -0.00001 0.00005 0.00002 -0.00000 -0.00004 0.00004 -0.00007 0.00023 0.00021 -0.00008 -0.00011 -0.00007 -0.00023 -0.00027 0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00081 0.00083 0.00030 0.00038 -0.00049 -0.00042 -0.00011 -0.00021 0.00027 0.00017 0.00014 0.00007 -0.00024 -0.00031 0.00017 0.00008 -0.00022 -0.00024 0.00050 0.00056 -0.00009 -0.00003 -0.00031 -0.00035 0.00028 0.00023 -0.00020 -0.00011 -0.00022 -0.00013 0.00008 0.00007 0.00011 0.00009 0.00016 0.00015 0.00006 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00000 0.00005 0.00001 -0.00006 -0.00002 -0.00005 -0.00001 -0.00021 -0.00027 -0.00023 -0.00022 -0.00027 -0.00023 -0.00021 -0.00026 -0.00022 0.00017 0.00017 0.00010 0.00015 0.00014 0.00007 0.00019 0.00019 0.00012 0.00001 0.00000 0.00003 0.00004 0.00007 0.00008 -0.00006 0.00000 0.00006 -0.00009 -0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00007 -0.00001 -0.00008 -0.00000 0.00002 -0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00004 -0.00003 0.00005 0.00006 0.00019 0.00002 0.00004 0.00004 -0.00006 0.00003 0.00002 0.00011 0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00004 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00003 -0.00004 -0.00001 -0.00003 0.00003 0.00006 -0.00002 -0.00001 0.00001 0.00007 -0.00004 -0.00002 -0.00001 0.00005 0.00002 -0.00000 -0.00004 0.00004 -0.00007 0.00023 0.00021 -0.00008 -0.00011 -0.00007 -0.00023 -0.00027 0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00081 0.00083 0.00030 0.00038 -0.00049 -0.00042 -0.00011 -0.00021 0.00027 0.00017 0.00014 0.00007 -0.00024 -0.00031 0.00017 0.00008 -0.00022 -0.00024 0.00050 0.00056 -0.00009 -0.00003 -0.00031 -0.00035 0.00028 0.00023 -0.00020 -0.00011 -0.00022 -0.00013 0.00008 0.00007 0.00011 0.00009 0.00016 0.00015 0.00006 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00000 0.00005 0.00001 -0.00006 -0.00002 -0.00005 -0.00001 -0.00021 -0.00027 -0.00023 -0.00022 -0.00027 -0.00023 -0.00021 -0.00026 -0.00022 0.00017 0.00017 0.00010 0.00015 0.00014 0.00007 0.00019 0.00019 0.00012 3.25009 3.17741 2.59841 2.70819 2.53477 2.74989 2.31635 2.29309 2.66109 2.67021 1.90659 2.66629 2.54135 1.93478 2.47036 2.54676 2.64143 2.61478 1.90732 2.67226 2.64314 2.63609 2.62992 2.04993 2.63142 2.04106 2.63371 2.05009 2.04926 2.87929 2.06524 2.06603 2.86881 2.06292 2.06378 2.06509 2.07099 2.06148 2.06189 2.07056 2.06215 2.02865 2.02108 2.19229 2.04330 1.96730 2.25138 1.99004 1.99412 2.18353 2.23210 1.97547 2.02423 2.11555 2.09598 2.07012 2.04334 2.14285 2.09369 2.11514 2.06430 2.10328 2.10237 2.07423 2.10653 2.08964 2.09133 2.10202 2.09489 2.08620 2.10205 2.01593 2.26856 1.99750 2.23263 2.04730 2.00324 2.11131 1.93247 2.23413 2.18190 1.91272 2.18686 1.94241 1.91606 1.82615 1.93523 1.93857 1.90219 1.94739 1.80374 1.89402 1.95899 1.94644 1.90715 1.93015 1.92599 1.92458 1.89874 1.88489 1.89860 1.94468 1.90038 1.93086 1.90058 1.88021 1.90659 0.10863 -2.93117 1.41758 -0.73162 -2.77057 -0.20102 3.00064 -1.36718 2.80751 0.78423 1.09480 -2.10721 -2.49891 0.58227 3.02655 -0.06792 0.32030 -2.77417 -2.36764 0.86148 0.42428 -2.62979 -0.21315 2.92387 -3.00441 0.13262 0.43603 -2.76106 -2.31721 0.93519 2.97190 -0.16563 0.18674 -2.95080 -2.89687 0.30500 -0.12012 3.08175 0.05735 3.11400 -3.02470 0.03196 -3.10173 0.07274 -0.01900 -3.12771 3.03396 -0.09654 -0.01767 3.13502 -0.00856 -3.12896 3.09942 -0.02097 -0.01030 3.14125 3.11999 -0.01165 0.02343 -3.12821 -3.13949 -0.00795 1.00202 3.10373 -1.08152 3.14021 -1.04127 1.05667 -1.02514 1.07657 -3.10868 1.11111 -3.07552 -0.98008 3.12631 -1.06032 1.03512 -1.01020 1.08636 -3.10138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.000962 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.425343e-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 1.7199 1.6814 1.375 1.4331 1.3413 1.4551 1.2258 1.2135 1.4082 1.4131 1.0089 1.411 1.3448 1.0238 1.3072 1.3477 1.3978 1.3837 1.0093 1.4141 1.3987 1.395 1.3917 1.0848 1.3925 1.0801 1.3937 1.0849 1.0844 1.5237 1.0929 1.0933 1.5181 1.0916 1.0921 1.0928 1.0959 1.0909 1.0911 1.0957 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 116.2357 115.8011 125.6066 117.0688 112.707 128.9933 114.0183 114.2523 125.1104 127.8883 113.1845 115.9733 121.2113 120.0926 118.6079 117.0743 122.7747 119.9609 121.1881 118.277 120.5078 120.4569 118.8432 120.6967 119.7291 119.8222 120.4375 120.0271 119.5312 120.4393 115.5041 129.979 114.4489 127.9204 117.3008 114.7782 120.9683 110.7254 128.0037 125.0138 109.5905 125.2977 111.293 109.7831 104.6308 110.8774 111.0712 108.989 111.5792 103.3475 108.5213 112.2403 111.5189 109.2726 110.5903 110.3503 110.2663 108.792 107.9973 108.7827 111.4194 108.8827 110.6304 108.8977 107.726 109.2435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6.2106 -167.9559 81.2258 -41.9121 -158.7381 -11.5044 171.9399 -78.3353 160.8569 44.9289 62.73 -120.733 -143.2233 33.3137 173.3914 -3.9131 18.3803 -158.9242 -135.6496 49.371 24.2939 -150.6856 -12.2206 167.5215 -172.1258 7.6164 24.9734 -158.202 -132.754 53.5959 170.2489 -9.5222 10.7043 -169.0668 -165.9609 17.4955 -6.8983 176.5581 3.2975 178.4255 -173.2896 1.8384 -177.7209 4.1637 -1.0945 -179.2099 173.8242 -5.5397 -1.0155 179.6206 -0.4899 -179.2748 177.5837 -1.2012 -0.5925 179.9804 178.7596 -0.6676 1.3457 -179.2324 -179.877 -0.4551 57.4237 177.8459 -61.9534 179.933 -59.6448 60.556 -58.724 61.6981 -178.1011 63.6521 -176.2238 -56.1597 179.1158 -60.7601 59.304 -57.891 62.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 670 A 646 A 646 1028 670 97 97 2550.6441779701 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 -0.0542989386 0.000000 6.582919 0.000000 4.203951 4.660991 0.000000 5.117400 4.781826 5.328101 0.000000 3.528219 4.332970 2.264454 3.135003 0.000000 3.849642 4.614100 5.266759 2.267004 3.407178 0.000000 2.654717 5.153926 4.498305 5.473182 4.188332 3.601951 0.000000 4.565758 2.723056 4.612226 4.118367 3.807436 2.698881 2.787363 0.000000 2.748799 4.178598 2.240164 4.666370 2.313651 3.701798 2.287941 2.897361 0.000000 5.190445 2.633804 4.598977 2.226746 3.029990 2.308158 4.509280 2.310425 3.703512 0.000000 4.011530 4.530134 4.822950 6.030535 4.810538 4.218377 1.408152 2.409709 2.775466 4.572683 0.000000 4.823810 3.284113 4.864767 5.484088 4.654543 3.901242 2.458911 1.410964 3.052514 3.670798 1.414086 0.000000 4.921848 5.505181 5.701949 7.429195 6.054646 5.578735 2.431947 3.685327 3.855596 5.913512 1.398704 2.418695 0.000000 6.178501 3.321363 5.737684 6.529843 5.782944 5.100895 3.726795 2.463266 4.223864 4.497554 2.432242 1.394957 2.780799 0.000000 6.257893 5.531986 6.473005 8.229085 6.963938 6.471023 3.712628 4.202831 4.843860 6.458767 2.430887 2.797030 1.391687 2.413241 0.000000 6.790307 4.569875 6.478408 7.835615 6.840519 6.270692 4.214813 3.726351 4.988087 5.856261 2.807194 2.419537 2.408919 1.392488 1.393703 0.000000 1.719869 5.075136 3.369364 4.821616 2.999546 3.390164 1.413060 3.111780 1.307241 4.171029 2.509308 3.208184 3.578138 4.530884 4.804765 5.187615 0.000000 5.245987 1.681410 4.384215 3.572773 3.456874 2.962575 3.921174 1.344829 3.273144 1.397793 3.602034 2.487432 4.834729 3.153670 5.210354 4.514960 3.861365 0.000000 3.236893 4.222778 1.375001 4.176268 1.225792 3.912233 3.552104 3.600089 1.347654 3.550011 4.069374 4.090200 5.175722 5.179115 6.080076 6.073424 2.356175 3.490287 0.000000 4.481010 3.969145 4.903838 1.341301 2.914636 1.213451 4.312230 2.820678 3.786447 1.383726 4.759659 4.185954 6.154203 5.260517 6.927694 6.547009 3.877533 2.498831 3.644928 0.000000 5.296618 5.071843 1.433093 5.481251 2.652649 5.978210 5.833370 5.567484 3.547917 5.006130 6.147516 6.008252 7.073239 6.797839 7.764712 7.629736 4.654332 5.033573 2.384652 5.372041 0.000000 4.938960 6.154564 5.969904 1.455137 3.709058 2.699259 5.864867 5.106680 5.261409 3.569941 6.687659 6.394580 8.063757 7.569383 9.020538 8.802068 5.136479 4.823002 4.782146 2.369710 6.138353 0.000000 6.318708 4.226791 2.441561 5.422698 3.198098 6.148195 6.390825 5.447317 4.171719 4.632116 6.440690 5.969710 7.395321 6.536042 7.868767 7.466973 5.401657 4.613186 3.119694 5.332461 1.523677 6.363819 0.000000 4.036565 6.583471 5.242246 2.459092 3.126640 3.238188 5.569382 5.433028 4.749187 4.211506 6.586437 6.553335 7.905137 7.833816 8.993887 8.959915 4.577684 5.274644 4.148218 3.083473 5.417629 1.518140 5.980917 0.000000 4.775709 6.470784 6.017608 8.006395 6.467486 6.101393 2.632991 4.543690 4.207198 6.691260 2.137919 3.395891 1.084779 3.865247 2.155533 3.396152 3.719535 5.717809 5.540617 6.776201 7.436735 8.488041 7.946957 8.178041 0.000000 6.902558 2.772468 6.100820 6.461999 6.022030 5.296473 4.592270 2.692508 4.807648 4.308354 3.404422 2.136858 3.860791 1.080082 3.396435 2.154337 5.255715 2.971495 5.562596 5.266262 6.990189 7.632210 6.497539 8.056180 4.945219 0.000000 2.645918 6.136994 5.278091 6.114090 4.953295 4.122291 1.008932 3.669136 3.137153 5.364623 2.072166 3.281874 2.655589 4.451349 4.013844 4.744086 2.028635 4.858305 4.354765 4.998274 6.627719 6.314656 7.299042 5.952319 2.496697 5.372525 0.000000 3.871784 3.593967 4.743679 3.664203 3.600135 1.850630 2.404333 1.023848 2.832934 2.379436 2.533944 2.053066 3.895404 3.291531 4.666876 4.427529 2.675612 1.996990 3.540690 2.334358 5.725877 4.427352 5.808913 4.721032 4.583254 3.636037 3.164340 0.000000 7.033939 6.520440 7.289501 9.301229 7.942011 7.510527 4.578828 5.287143 5.755377 7.541888 3.409045 3.881881 2.148347 3.399093 1.084865 2.156680 5.676060 6.284379 6.999080 8.000692 8.592833 10.062393 8.734510 9.988464 2.481982 4.298434 4.728312 5.726730 0.000000 7.868098 5.015153 7.301846 8.671852 7.749682 7.198733 5.299224 4.603300 5.973660 6.603709 3.891564 3.397608 3.395310 2.145593 2.156327 1.084416 6.250562 5.234587 6.991252 7.404492 8.377851 9.709489 8.083270 9.933726 4.298543 2.478437 5.812360 5.374841 2.492696 0.000000 5.851904 2.637257 4.642935 2.306814 3.128890 3.159665 5.369765 3.184359 4.230278 1.009310 5.408901 4.462373 6.720387 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0.2575721 0.1721438 0.1615570 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= 2.87D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.71D-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= 662 662 662 662 662 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.55854213816 -1860.55854214 1 1.855251343117e+03 -9.505473962213e+03 3.239074197926e+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= 790000000 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 76.29% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 3.96D+02 7.21D+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= 1.15D+02 1.09D+00. 123 vectors produced by pass 2 Test12= 5.31D-14 1.00D-09 XBig12= 1.06D+00 8.30D-02. 123 vectors produced by pass 3 Test12= 5.31D-14 1.00D-09 XBig12= 6.91D-03 9.29D-03. 123 vectors produced by pass 4 Test12= 5.31D-14 1.00D-09 XBig12= 2.21D-05 4.26D-04. 117 vectors produced by pass 5 Test12= 5.31D-14 1.00D-09 XBig12= 4.59D-08 1.78D-05. 52 vectors produced by pass 6 Test12= 5.31D-14 1.00D-09 XBig12= 8.25D-11 7.41D-07. 3 vectors produced by pass 7 Test12= 5.31D-14 1.00D-09 XBig12= 1.19D-13 3.57D-08. 1 vectors produced by pass 8 Test12= 5.31D-14 1.00D-09 XBig12= 1.79D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 788 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.02 Bohr**3. 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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 -0.696658 -0.470936 0.023692 -0.093596 -0.179496 -0.185058 -0.133450 0.104589 -0.103046 -0.033548 0.251272 0.264213 -0.267788 -0.067530 -0.258824 -0.397697 -0.314640 -0.025699 -0.154643 -0.100837 -0.125024 -0.062505 -0.352227 -0.424215 0.113110 0.140239 0.297989 0.307511 0.104637 0.105640 0.259576 0.155374 0.125827 0.130456 0.158502 0.144525 0.106051 0.162361 0.230931 0.113984 0.146938 -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 -0.696658 -0.470936 0.023692 -0.093596 -0.179496 -0.185058 0.164539 0.412100 -0.103046 0.226028 0.251272 0.264213 -0.154678 0.072708 -0.154187 -0.292056 -0.314640 -0.025699 -0.154643 -0.100837 0.156176 0.226453 0.060710 0.067638 -1.00000 -1.54998932e-01 1.06291074e+00 -1.30648598e+00 3.34731246e+02 -7.65489050e+00 2.99832116e+02 -1.20630928e+00 -1.17991627e+01 2.08488603e+02 -2.8999 -0.0010 0.0003 0.0019 2.8428 5.3274 30.9746 34.9930 40.8593 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 30.9719 34.9895 40.8584 55.1506 57.2396 67.3890 71.1821 79.6310 81.8999 105.8358 113.3409 125.3017 138.0866 143.7842 169.6158 180.3634 188.8378 216.2488 220.1692 252.9119 273.8550 289.9577 322.5130 330.2768 350.4732 382.4494 397.3275 429.5218 455.0608 474.7362 487.9685 511.9164 536.7336 551.6016 577.0557 599.0693 609.6222 619.5338 633.1059 664.7217 678.2366 725.5467 736.8008 748.4121 761.2121 773.6635 787.1508 807.4644 824.3015 833.3696 844.8037 853.7418 869.2976 884.3324 890.3054 940.6606 956.0637 969.0974 984.4673 998.3559 1048.3563 1064.9498 1070.6898 1101.3633 1118.4806 1121.9595 1129.7279 1180.7944 1187.1237 1189.1859 1196.0749 1236.0489 1245.7499 1258.8659 1293.9940 1309.1492 1325.3820 1328.7352 1335.8355 1378.8057 1389.6498 1402.0095 1415.8972 1431.2500 1438.1399 1478.5023 1479.0533 1484.3691 1489.7208 1491.9692 1500.1503 1501.5621 1523.0858 1539.0532 1571.5937 1593.1062 1626.5140 1645.2771 1693.4417 1773.5077 3016.1247 3019.9038 3036.8334 3051.2830 3073.6769 3087.5625 3092.6372 3098.0161 3119.3542 3127.3091 3149.7097 3165.0907 3176.9476 3219.0993 3357.5194 3612.5261 3625.0489 4.1727 4.4331 9.5005 4.5513 4.8171 5.1359 6.1389 5.3709 4.7884 4.8199 4.5767 4.6645 4.5385 4.8268 7.3949 5.4204 5.9747 1.2101 1.8388 3.3452 3.8683 7.7792 4.9718 4.5541 3.0685 6.1567 5.1730 4.0663 3.6091 4.1979 6.5694 2.0504 2.0116 4.7886 3.8716 3.1759 4.3936 3.7982 2.2297 5.3881 6.9852 4.5988 3.9524 1.4028 5.7922 4.2621 2.5769 2.6210 1.3569 1.4994 1.8586 2.3227 2.3987 3.5831 2.7001 1.4233 3.4944 1.2901 4.0583 4.3890 5.5061 2.2205 4.9941 4.1113 2.0368 2.2201 1.9978 1.9125 1.1054 1.7826 1.7967 3.5612 4.2533 2.5302 3.2644 2.9095 1.1097 1.1547 3.0582 2.4680 1.2669 1.4727 1.3457 1.2581 1.7623 1.0436 1.0645 2.2389 1.0982 1.1030 1.0951 1.0830 2.3423 1.9442 4.6369 2.9116 3.4381 4.2683 8.9472 7.5212 1.0420 1.0413 1.0567 1.0576 1.1053 1.0967 1.1059 1.0963 1.1017 1.1051 1.0851 1.0905 1.0963 1.0926 1.0785 1.0764 1.0774 0.0024 0.0032 0.0093 0.0082 0.0093 0.0137 0.0183 0.0201 0.0189 0.0318 0.0346 0.0431 0.0510 0.0588 0.1253 0.1039 0.1255 0.0333 0.0525 0.1261 0.1709 0.3853 0.3047 0.2927 0.2221 0.5306 0.4812 0.4420 0.4403 0.5574 0.9216 0.3166 0.3414 0.8584 0.7596 0.6715 0.9620 0.8589 0.5266 1.4027 1.8932 1.4264 1.2642 0.4629 1.9775 1.5031 0.9407 1.0068 0.5432 0.6135 0.7815 0.9975 1.0680 1.6510 1.2610 0.7420 1.8819 0.7139 2.3174 2.5774 3.5655 1.4838 3.3731 2.9383 1.5013 1.6465 1.5023 1.5711 0.9178 1.4853 1.5144 3.2057 3.8890 2.3625 3.2205 2.9380 1.1485 1.2011 3.2153 2.7645 1.4415 1.7056 1.5895 1.5184 2.1475 1.3441 1.3720 2.9065 1.4359 1.4466 1.4520 1.4387 3.2013 2.7133 6.7477 4.3539 5.3590 6.8074 15.1175 13.9380 5.5851 5.5954 5.7419 5.8012 6.1525 6.1599 6.2322 6.1993 6.3160 6.3679 6.3424 6.4362 6.5190 6.6711 7.1631 8.2767 8.3416 0.6135 0.8910 0.9746 0.7438 1.2933 3.0513 3.3114 0.3793 0.6859 1.7358 0.7452 1.4467 3.8091 4.6933 2.2464 4.5983 2.5366 0.3090 3.2812 2.4111 0.4772 4.5247 0.9996 16.7409 4.9222 6.7755 0.9415 8.7640 2.8489 9.2587 33.2114 37.0123 38.0973 0.9712 20.6813 52.0942 19.0287 15.7603 51.4731 9.4003 13.6309 20.2785 3.5916 76.9597 22.3521 13.7334 44.8234 2.3021 18.3529 111.6086 9.7473 18.2360 3.8793 9.3203 6.3336 6.5976 11.6963 0.0314 102.8993 1.0515 161.3817 8.9634 201.9917 360.3800 77.3416 123.3290 49.4474 191.8736 3.8489 45.4096 17.9630 367.1976 73.4460 147.1961 201.0067 50.4892 14.7428 13.7677 43.8551 303.4083 7.1668 55.9976 13.9690 11.8274 350.3247 11.3658 25.5178 98.9033 4.2592 9.6564 29.3170 9.9916 68.2126 411.0864 528.4152 255.4332 93.2050 79.3816 525.9719 259.6895 40.6007 52.6781 83.6637 84.7654 15.5551 41.9096 20.9127 24.9922 26.1552 10.1511 3.7302 23.6986 40.0122 2.4552 249.7695 26.4285 53.9961 -0.03 0.04 0.09 -0.07 -0.01 0.01 0.03 0.02 -0.01 -0.02 0.05 0.03 0.05 -0.02 0.01 0.00 0.03 0.00 -0.01 0.02 0.04 -0.03 -0.01 -0.02 0.01 0.06 -0.04 -0.03 0.02 0.04 -0.02 -0.00 -0.01 -0.03 -0.02 -0.04 -0.03 -0.02 -0.03 -0.05 -0.06 -0.09 -0.04 -0.06 -0.09 -0.05 -0.07 -0.12 -0.01 0.04 0.02 -0.04 0.00 0.01 0.03 0.02 -0.01 -0.01 0.04 0.02 0.12 -0.09 0.05 -0.00 0.06 0.00 0.34 -0.08 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 -0.01 -0.05 -0.07 -0.12 -0.01 0.02 0.08 -0.01 0.00 -0.02 -0.04 -0.07 -0.10 -0.06 -0.10 -0.16 -0.04 0.03 0.05 0.09 -0.21 0.14 0.04 -0.05 0.04 -0.00 0.09 0.03 0.02 0.09 -0.04 0.36 0.03 -0.13 0.39 -0.16 0.06 0.45 -0.11 -0.01 -0.02 -0.02 -0.05 -0.00 0.02 -0.05 -0.03 -0.02 0.02 0.02 0.07 0.04 -0.00 -0.03 -0.06 0.05 -0.09 0.07 -0.02 -0.05 -0.08 -0.01 0.14 -0.04 -0.02 -0.04 -0.03 0.01 0.03 0.02 -0.02 -0.03 -0.06 0.02 0.06 -0.05 -0.02 -0.04 -0.08 0.00 0.01 0.01 -0.01 -0.01 -0.04 0.01 0.03 0.03 -0.01 -0.02 -0.05 0.01 0.02 0.02 -0.01 -0.01 -0.02 0.01 0.06 -0.00 -0.01 -0.03 -0.07 0.02 0.05 -0.01 -0.02 -0.04 -0.06 0.05 -0.10 0.14 -0.02 -0.04 -0.03 -0.05 0.00 0.35 -0.02 0.02 -0.00 0.02 0.05 0.07 -0.02 -0.04 -0.08 0.01 0.03 0.07 -0.02 -0.03 -0.05 0.01 0.03 0.04 -0.01 -0.01 -0.03 -0.01 -0.04 -0.08 0.04 -0.03 0.01 0.12 -0.26 0.17 -0.02 -0.06 -0.05 -0.02 -0.07 0.00 -0.03 -0.06 0.50 -0.04 -0.02 0.39 -0.14 0.15 0.33 -0.02 0.03 0.01 -0.02 0.02 0.03 -0.03 0.05 -0.04 0.00 0.07 0.08 0.10 -0.09 0.38 0.01 0.09 -0.05 0.00 -0.05 -0.06 0.01 0.06 -0.04 -0.03 -0.00 -0.16 -0.00 0.02 0.05 0.01 -0.03 -0.04 0.01 0.07 -0.04 0.03 -0.02 0.04 -0.00 -0.01 -0.01 0.00 -0.03 -0.05 -0.02 -0.01 -0.05 0.00 -0.05 -0.11 -0.02 -0.03 -0.12 -0.01 -0.05 -0.15 0.00 0.06 0.03 0.04 -0.04 0.11 0.01 0.07 -0.04 -0.01 -0.02 -0.07 -0.02 0.12 -0.06 -0.03 -0.08 -0.10 -0.12 0.14 0.00 -0.08 -0.15 -0.12 -0.03 0.01 -0.03 0.02 -0.07 -0.13 0.00 0.02 0.11 -0.02 -0.03 -0.13 -0.03 -0.04 -0.16 -0.01 -0.07 -0.20 0.06 -0.06 0.18 -0.01 0.17 -0.14 0.04 0.07 -0.05 -0.01 -0.08 -0.06 -0.04 -0.03 -0.15 -0.11 0.09 0.10 -0.12 0.15 -0.03 -0.21 0.18 -0.00 -0.10 -0.13 -0.15 -0.12 -0.17 -0.14 -0.06 -0.19 -0.08 -0.02 -0.04 -0.02 -0.00 0.01 -0.01 0.16 -0.07 0.06 0.01 0.04 -0.05 -0.09 -0.02 -0.10 0.03 0.01 0.04 -0.08 -0.00 0.16 0.05 -0.01 0.12 -0.02 -0.04 0.15 -0.00 0.01 -0.02 -0.04 0.02 0.07 0.01 -0.00 0.05 -0.08 0.03 -0.02 0.03 -0.02 -0.06 -0.07 0.01 -0.14 -0.01 -0.01 -0.16 -0.05 -0.03 0.10 0.01 -0.00 0.03 0.00 -0.04 0.03 0.01 0.02 -0.01 0.15 -0.01 -0.10 0.03 0.06 -0.03 -0.08 -0.00 -0.01 0.07 0.11 -0.01 -0.13 0.04 -0.01 0.07 -0.03 -0.07 -0.09 -0.00 0.12 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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 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:.7227,3.2862,-.0078;-.7468,-3.127,-.2216;1.1436,.2221,-2.855;2.7995,-.8969,2.084;2.0665,.1191,-.7898;.8962,.2919,2.4054;-1.5393,1.9364,.3226;-1.1745,-.7389,1.0148;-.0868,.9021,-1.1109;.8911,-1.7341,1.2995;-2.5743,1.0044,.1158;-2.4005,-.3644,.4254;-3.826,1.4351,-.3362;-3.4543,-1.2597,.2409;-4.8788,.5404,-.5036;-4.687,-.8121,-.2273;-.2816,1.9258,-.3215;-.3838,-1.7885,.7291;1.1186,.44,-1.4977;1.484,-.6694,1.955;2.2647,-.5156,-3.3577;3.588,.2158,2.5915;2.0688,-2.0152,-3.1716;3.8581,1.2474,1.5109;-3.9497,2.4838,-.5846;-3.2998,-2.3022,.4773;-1.8063,2.856,.6405;-.7011,.0216,1.5107;-5.837,.8967,-.8667;-5.4957,-1.5211,-.3655;1.52,-2.434,.9345;3.1802,-.1784,-2.8653;2.3141,-.2544,-4.4182;4.5035,-.2636,2.9431;3.0615,.6548,3.4417;1.1517,-2.347,-3.6646;2.9164,-2.5658,-3.5951;1.9876,-2.2568,-2.1109;2.9333,1.7068,1.1585;4.5085,2.0282,1.9206;4.3478,.7854,.6521; 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 CONF28 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 2550.6441779701 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 -0.0542989386 0.000000 6.582919 0.000000 4.203951 4.660991 0.000000 5.117400 4.781826 5.328101 0.000000 3.528219 4.332970 2.264454 3.135003 0.000000 3.849642 4.614100 5.266759 2.267004 3.407178 0.000000 2.654717 5.153926 4.498305 5.473182 4.188332 3.601951 0.000000 4.565758 2.723056 4.612226 4.118367 3.807436 2.698881 2.787363 0.000000 2.748799 4.178598 2.240164 4.666370 2.313651 3.701798 2.287941 2.897361 0.000000 5.190445 2.633804 4.598977 2.226746 3.029990 2.308158 4.509280 2.310425 3.703512 0.000000 4.011530 4.530134 4.822950 6.030535 4.810538 4.218377 1.408152 2.409709 2.775466 4.572683 0.000000 4.823810 3.284113 4.864767 5.484088 4.654543 3.901242 2.458911 1.410964 3.052514 3.670798 1.414086 0.000000 4.921848 5.505181 5.701949 7.429195 6.054646 5.578735 2.431947 3.685327 3.855596 5.913512 1.398704 2.418695 0.000000 6.178501 3.321363 5.737684 6.529843 5.782944 5.100895 3.726795 2.463266 4.223864 4.497554 2.432242 1.394957 2.780799 0.000000 6.257893 5.531986 6.473005 8.229085 6.963938 6.471023 3.712628 4.202831 4.843860 6.458767 2.430887 2.797030 1.391687 2.413241 0.000000 6.790307 4.569875 6.478408 7.835615 6.840519 6.270692 4.214813 3.726351 4.988087 5.856261 2.807194 2.419537 2.408919 1.392488 1.393703 0.000000 1.719869 5.075136 3.369364 4.821616 2.999546 3.390164 1.413060 3.111780 1.307241 4.171029 2.509308 3.208184 3.578138 4.530884 4.804765 5.187615 0.000000 5.245987 1.681410 4.384215 3.572773 3.456874 2.962575 3.921174 1.344829 3.273144 1.397793 3.602034 2.487432 4.834729 3.153670 5.210354 4.514960 3.861365 0.000000 3.236893 4.222778 1.375001 4.176268 1.225792 3.912233 3.552104 3.600089 1.347654 3.550011 4.069374 4.090200 5.175722 5.179115 6.080076 6.073424 2.356175 3.490287 0.000000 4.481010 3.969145 4.903838 1.341301 2.914636 1.213451 4.312230 2.820678 3.786447 1.383726 4.759659 4.185954 6.154203 5.260517 6.927694 6.547009 3.877533 2.498831 3.644928 0.000000 5.296618 5.071843 1.433093 5.481251 2.652649 5.978210 5.833370 5.567484 3.547917 5.006130 6.147516 6.008252 7.073239 6.797839 7.764712 7.629736 4.654332 5.033573 2.384652 5.372041 0.000000 4.938960 6.154564 5.969904 1.455137 3.709058 2.699259 5.864867 5.106680 5.261409 3.569941 6.687659 6.394580 8.063757 7.569383 9.020538 8.802068 5.136479 4.823002 4.782146 2.369710 6.138353 0.000000 6.318708 4.226791 2.441561 5.422698 3.198098 6.148195 6.390825 5.447317 4.171719 4.632116 6.440690 5.969710 7.395321 6.536042 7.868767 7.466973 5.401657 4.613186 3.119694 5.332461 1.523677 6.363819 0.000000 4.036565 6.583471 5.242246 2.459092 3.126640 3.238188 5.569382 5.433028 4.749187 4.211506 6.586437 6.553335 7.905137 7.833816 8.993887 8.959915 4.577684 5.274644 4.148218 3.083473 5.417629 1.518140 5.980917 0.000000 4.775709 6.470784 6.017608 8.006395 6.467486 6.101393 2.632991 4.543690 4.207198 6.691260 2.137919 3.395891 1.084779 3.865247 2.155533 3.396152 3.719535 5.717809 5.540617 6.776201 7.436735 8.488041 7.946957 8.178041 0.000000 6.902558 2.772468 6.100820 6.461999 6.022030 5.296473 4.592270 2.692508 4.807648 4.308354 3.404422 2.136858 3.860791 1.080082 3.396435 2.154337 5.255715 2.971495 5.562596 5.266262 6.990189 7.632210 6.497539 8.056180 4.945219 0.000000 2.645918 6.136994 5.278091 6.114090 4.953295 4.122291 1.008932 3.669136 3.137153 5.364623 2.072166 3.281874 2.655589 4.451349 4.013844 4.744086 2.028635 4.858305 4.354765 4.998274 6.627719 6.314656 7.299042 5.952319 2.496697 5.372525 0.000000 3.871784 3.593967 4.743679 3.664203 3.600135 1.850630 2.404333 1.023848 2.832934 2.379436 2.533944 2.053066 3.895404 3.291531 4.666876 4.427529 2.675612 1.996990 3.540690 2.334358 5.725877 4.427352 5.808913 4.721032 4.583254 3.636037 3.164340 0.000000 7.033939 6.520440 7.289501 9.301229 7.942011 7.510527 4.578828 5.287143 5.755377 7.541888 3.409045 3.881881 2.148347 3.399093 1.084865 2.156680 5.676060 6.284379 6.999080 8.000692 8.592833 10.062393 8.734510 9.988464 2.481982 4.298434 4.728312 5.726730 0.000000 7.868098 5.015153 7.301846 8.671852 7.749682 7.198733 5.299224 4.603300 5.973660 6.603709 3.891564 3.397608 3.395310 2.145593 2.156327 1.084416 6.250562 5.234587 6.991252 7.404492 8.377851 9.709489 8.083270 9.933726 4.298543 2.478437 5.812360 5.374841 2.492696 0.000000 5.851904 2.637257 4.642935 2.306814 3.128890 3.159665 5.369765 3.184359 4.230278 1.009310 5.408901 4.462373 6.720387 5.157855 7.201339 6.519694 4.881716 2.020738 3.786338 2.038799 4.760018 3.747547 4.163665 4.399071 7.510611 4.843165 6.255810 3.360786 8.274206 7.193284 0.000000 5.119450 5.577199 2.075649 5.015713 2.374196 5.763593 6.075325 5.859445 3.862490 5.000627 6.587940 6.481372 7.621425 7.405045 8.428649 8.321853 4.783614 5.311758 2.550112 5.133664 1.092875 5.486227 2.168597 4.652291 7.945076 7.594352 6.809087 5.852673 9.298386 9.128198 4.720465 0.000000 5.875385 5.935714 2.010112 6.551891 3.655979 6.990766 6.490304 6.474773 4.247346 6.075096 6.785164 6.760202 7.564206 7.482824 8.227637 8.178621 5.317292 6.010571 3.231229 6.440469 1.093292 7.139985 2.171335 6.308175 7.837664 7.725007 7.227890 6.657250 8.965400 8.889472 5.833745 1.779670 0.000000 5.966878 6.766103 6.718876 2.010608 4.474329 3.689198 6.944205 6.015260 6.234135 4.232371 7.726383 7.349443 9.111479 8.462857 10.027586 9.737367 6.192635 5.577922 5.627840 3.202866 6.691505 1.091648 6.810652 2.179673 9.562872 8.433631 7.405904 5.405573 11.080867 10.607178 4.200782 5.957878 7.679974 0.000000 4.928851 6.498093 6.596569 2.078401 4.379772 2.427765 5.704229 5.076953 5.540674 3.873785 6.553357 6.322225 7.894209 7.507693 8.867118 8.697794 5.191722 5.019808 5.312075 2.540124 6.945300 1.092111 7.200659 2.171124 8.289310 7.615534 6.032215 4.276268 9.889553 9.615367 4.266525 6.362952 7.947523 1.780843 0.000000 6.729771 4.008305 2.693633 6.153412 3.896540 6.623761 6.441084 5.467537 4.314186 5.008574 6.277446 5.768603 7.082316 6.135986 7.395683 6.946995 5.611346 4.687623 3.530471 5.874089 2.164935 7.186244 1.092795 6.857836 7.671170 6.080548 7.372584 5.985497 8.197028 7.466861 4.614578 3.075177 2.509690 7.696524 7.947167 0.000000 7.206033 5.011425 3.385612 5.920397 3.974975 6.946497 7.447929 6.428382 5.216946 5.361986 7.527585 7.019957 8.490350 7.550266 8.942633 8.498724 6.412287 5.494910 4.082372 6.037558 2.164258 6.816326 1.095915 6.441908 9.039003 7.436062 8.345028 6.771198 9.800712 9.071112 4.741766 2.510306 2.526407 7.111040 7.740134 1.779553 0.000000 6.062059 3.435656 2.722326 4.483935 2.719631 5.299465 5.995399 4.698212 3.909251 3.620294 6.033662 5.410163 7.111779 6.011649 7.586557 7.084166 5.083846 3.729413 2.898983 4.393781 2.159425 5.548643 1.090888 5.375440 7.749480 5.887080 6.935786 5.053298 8.527436 7.719344 3.086138 2.512233 3.072484 5.987076 6.360963 1.766607 1.777901 0.000000 2.956589 6.230053 4.638519 2.766581 2.658553 2.776056 4.555759 4.782825 3.862410 4.003746 5.649267 5.768590 6.927837 7.102295 8.071587 8.144495 3.545987 4.837862 3.457272 2.895070 5.077649 2.169126 5.774926 1.091107 7.142595 7.442196 4.904309 4.021473 9.037386 9.153676 4.381103 4.450414 5.943807 3.087564 2.517204 6.547486 6.391537 5.224306 0.000000 4.430995 7.667024 6.114862 3.391666 4.117539 4.037104 6.255972 6.385359 5.619108 5.256012 7.380496 7.462867 8.654925 8.777057 9.808678 9.860850 5.289896 6.318362 5.069308 4.052874 6.274284 2.140541 6.944868 1.095678 8.833107 9.044514 6.496165 5.597637 10.773917 10.858532 5.460294 5.434953 7.085599 2.509541 2.508714 7.848879 7.352703 6.400693 1.779163 0.000000 4.453214 6.482710 4.783768 2.697732 2.779801 3.902728 6.007591 5.740250 4.773601 4.326167 6.946333 6.849332 8.258880 8.076133 9.301887 9.216944 4.866230 5.386970 3.894643 3.466364 4.702220 2.159389 5.259055 1.091240 8.559314 8.249168 6.493099 5.177975 10.297985 10.161225 4.294301 3.829437 5.561010 2.524550 3.074662 6.217798 5.596250 4.739156 1.762483 1.783100 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:.829,-3.0228,1.2576;-.9087,2.9121,-.9991;.851,.8837,2.8107;2.9296,.263,-2.0558;1.9639,.3015,.9265;1.115,-1.0959,-2.0628;-1.4425,-2.0501,.2873;-1.1196,.2145,-1.3054;-.1774,-.4665,1.3485;.9225,1.1865,-1.7777;-2.529,-1.1835,.0605;-2.3808,-.0097,-.714;-3.8002,-1.5115,.5431;-3.4823,.8132,-.9494;-4.8991,-.6953,.292;-4.7356,.4768,-.4443;-.2543,-1.7171,.9757;-.4026,1.3508,-1.3644;.9657,.1898,1.6292;1.6178,.003,-1.9521;1.8881,1.8319,3.0918;3.807,-.8978,-2.0605;1.6514,3.1451,2.3562;4.0125,-1.4479,-.6605;-3.9054,-2.4061,1.1476;-3.3474,1.7086,-1.5382;-1.6407,-3.0392,.3085;-.5706,-.6372,-1.4518;-5.8728,-.9648,.687;-5.5815,1.1275,-.6361;1.4849,2.0145,-1.6476;2.8595,1.4069,2.8272;1.8454,1.9749,4.1749;4.7323,-.5126,-2.493;3.3828,-1.6506,-2.7284;.6786,3.5652,2.6232;2.4316,3.871,2.6117;1.6634,2.9815,1.2777;3.0771,-1.8149,-.2353;4.73,-2.2748,-.7063;4.3983,-.6733,.0042; 0.2575721 0.1721438 0.1615570 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= 2.87D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.71D-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= 662 662 662 662 662 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.55854213800 -1860.55854214 1 1.855251343099e+03 -9.505473963625e+03 3.239074199356e+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. PT792.800S Fri Nov 1 07:23:45 2024 -88.69583 -88.64454 -19.07547 -19.02851 -19.01795 -18.96587 -14.26801 -14.25710 -14.22287 -14.15535 -10.24069 -10.20101 -10.18179 -10.14312 -10.13726 -10.12541 -10.12156 -10.11268 -10.08630 -10.08346 -10.08331 -10.08154 -10.05839 -10.05329 -7.78366 -7.73174 -5.74787 -5.74211 -5.73867 -5.69610 -5.68967 -5.68736 -1.02833 -0.97095 -0.93991 -0.90031 -0.88008 -0.85533 -0.82836 -0.77441 -0.74748 -0.68777 -0.66100 -0.65961 -0.64991 -0.63658 -0.58384 -0.56926 -0.54871 -0.54485 -0.51818 -0.50333 -0.49542 -0.48176 -0.46189 -0.44470 -0.43601 -0.42571 -0.41169 -0.39845 -0.39191 -0.37561 -0.36672 -0.36360 -0.35735 -0.35659 -0.34069 -0.33990 -0.33184 -0.32777 -0.30918 -0.29773 -0.29521 -0.28991 -0.28472 -0.27934 -0.27862 -0.27303 -0.27004 -0.26382 -0.25308 -0.24964 -0.24082 -0.22411 -0.21719 -0.21128 -0.20301 -0.18251 -0.17335 -0.16297 -0.15146 -0.13014 -0.12816 -0.11974 -0.11505 -0.07465 -0.06943 0.05389 0.07506 0.08434 0.08888 0.09251 0.09676 0.10225 0.10644 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0.53346 0.54032 0.54763 0.55009 0.55384 0.56009 0.56283 0.57666 0.58184 0.58535 0.59145 0.59894 0.60323 0.61498 0.61563 0.62443 0.63153 0.63549 0.64163 0.65121 0.65274 0.66249 0.66809 0.67380 0.67857 0.68993 0.69275 0.70016 0.70144 0.71378 0.71891 0.72865 0.73924 0.74604 0.75189 0.75329 0.75443 0.76053 0.76757 0.77152 0.78166 0.78349 0.78865 0.79598 0.79689 0.80168 0.80576 0.81119 0.81302 0.82188 0.82462 0.82980 0.83154 0.83524 0.84138 0.84732 0.85089 0.85541 0.85997 0.86275 0.87643 0.87762 0.89045 0.89821 0.90705 0.91646 0.91752 0.92381 0.93333 0.94017 0.94387 0.95240 0.95957 0.96440 0.96877 0.98432 0.98764 1.00505 1.01029 1.01300 1.02174 1.02470 1.03154 1.04231 1.04783 1.05555 1.06257 1.06463 1.08109 1.08444 1.09271 1.09989 1.11203 1.11255 1.11696 1.12120 1.12545 1.13665 1.14426 1.14653 1.15416 1.16218 1.16601 1.17343 1.17917 1.18836 1.19276 1.20790 1.21193 1.21392 1.22734 1.23088 1.25364 1.25775 1.26815 1.27662 1.28008 1.28535 1.29098 1.31724 1.33467 1.34674 1.34978 1.35963 1.36780 1.38145 1.38554 1.39816 1.40574 1.41192 1.42881 1.43158 1.43673 1.45343 1.46138 1.47675 1.48547 1.49074 1.49661 1.51316 1.52963 1.53868 1.54712 1.57044 1.57280 1.59111 1.59611 1.60021 1.60905 1.61408 1.62687 1.62876 1.62985 1.65254 1.65608 1.65687 1.66297 1.67549 1.68128 1.68732 1.69561 1.69723 1.70077 1.71381 1.72104 1.72700 1.73943 1.74078 1.74857 1.75402 1.75880 1.77269 1.77808 1.78257 1.79697 1.80208 1.81777 1.82728 1.83329 1.83809 1.84370 1.85074 1.86000 1.86207 1.86955 1.88532 1.88967 1.89516 1.90993 1.91895 1.92259 1.93008 1.94104 1.94485 1.95048 1.96177 1.97150 1.97962 1.98792 1.99408 1.99808 2.00910 2.01126 2.02637 2.03111 2.03723 2.04630 2.05677 2.06636 2.06844 2.08606 2.09134 2.10018 2.10720 2.11057 2.12265 2.14476 2.14912 2.16453 2.16800 2.18430 2.18597 2.20447 2.21100 2.22678 2.23407 2.24163 2.25178 2.26290 2.29872 2.30326 2.31406 2.32517 2.37271 2.38487 2.39568 2.40715 2.42310 2.43844 2.44493 2.46128 2.47933 2.49370 2.50009 2.50576 2.52939 2.56594 2.57306 2.58133 2.58835 2.59839 2.60895 2.61632 2.62006 2.63200 2.63963 2.66717 2.67787 2.69691 2.69871 2.70917 2.72149 2.73719 2.74626 2.75205 2.76097 2.77150 2.77901 2.78716 2.79478 2.80130 2.80505 2.81528 2.81694 2.83456 2.84139 2.84340 2.84768 2.85923 2.86687 2.87501 2.88797 2.89680 2.90382 2.91193 2.93073 2.94110 2.94386 2.95253 2.96218 2.96896 2.97526 2.98273 2.99907 3.01899 3.03241 3.04208 3.06554 3.06948 3.08671 3.10209 3.10987 3.12404 3.14980 3.17147 3.17659 3.18654 3.20086 3.21084 3.21785 3.23571 3.23931 3.25533 3.31517 3.32125 3.33680 3.33992 3.35782 3.38038 3.40030 3.41287 3.45877 3.46222 3.47016 3.48616 3.49201 3.50125 3.52486 3.54871 3.56534 3.59959 3.62751 3.63574 3.68909 3.73504 3.75527 3.76724 3.79902 3.91697 3.91991 3.92871 3.93507 3.94351 3.95417 3.99073 4.01077 4.03696 4.05590 4.07825 4.10631 4.12287 4.14278 4.14751 4.18862 4.22407 4.23587 4.26911 4.27446 4.33235 4.34850 4.37750 4.51672 4.75022 4.90213 4.90235 4.94978 4.98201 5.08406 5.17381 5.22250 5.23002 5.24759 5.30628 5.32318 5.39194 5.46762 5.53297 5.58196 5.80544 5.82087 6.01874 6.07253 8.15727 8.18258 17.50552 17.54850 17.55531 17.59370 17.69685 17.72831 23.71623 23.85155 23.92554 23.93837 23.96794 23.97157 24.04004 24.04399 24.05772 24.08683 24.09772 24.14307 24.19031 24.28507 35.68217 35.72999 35.76857 35.82886 50.01188 50.07262 50.13831 50.16906 189.34105 189.36446 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 -0.696658 -0.470936 0.023692 -0.093596 -0.179496 -0.185058 -0.133450 0.104589 -0.103046 -0.033548 0.251272 0.264213 -0.267787 -0.067531 -0.258824 -0.397697 -0.314640 -0.025699 -0.154643 -0.100837 -0.125024 -0.062505 -0.352227 -0.424215 0.113110 0.140239 0.297989 0.307511 0.104637 0.105640 0.259576 0.155374 0.125827 0.130456 0.158502 0.144525 0.106051 0.162361 0.230931 0.113984 0.146938 -1.00000 -0.3940 2.7016 -3.3208 4.2990 -164.7922 -194.2162 -175.9276 11.6333 -6.0923 10.9687 13.5198 -15.9041 2.3844 11.6333 -6.0923 10.9687 51.9854 34.0146 -16.7222 -2.5105 -4.4650 -2.5054 25.2619 18.5116 -9.9960 19.9679 -5773.3751 -3568.7902 -2567.9425 -39.1203 -142.9630 130.3747 168.9090 -25.3780 91.9482 -1477.7537 -1400.7629 -1020.8985 -1.5860 -57.4578 28.7532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF28 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.5585421 RMSD=5.454e-09 Dipole=-0.1757643,-1.4722123,0.8138841 Quadrupole=10.5433844,-16.2901895,5.7468051,-8.7488946,1.4853457,0.5413213 PG=C01 [X(C14H17N4O4S2)] 0 0.7226740524 3.2862198222 -0.007782023 0 -0.7468176437 -3.1270230127 -0.2216445489 0 1.1435981188 0.2220574666 -2.8550501586 0 2.799521148 -0.8969432444 2.0840201219 0 2.066511882 0.1190573184 -0.7897721052 0 0.8961852583 0.2918850402 2.4054313617 0 -1.5392818821 1.9364441599 0.3226501081 0 -1.1744853829 -0.7388579767 1.0148025049 0 -0.0867686552 0.9021479029 -1.1109149193 0 0.8910776178 -1.7340733999 1.2995107877 0 -2.5743371012 1.0043737162 0.1157729501 0 -2.4005287678 -0.364413886 0.4253721531 0 -3.8259513464 1.4350840391 -0.3362480723 0 -3.4542950823 -1.2596533351 0.2409032734 0 -4.8787703236 0.540450297 -0.5035621584 0 -4.6869579325 -0.812067683 -0.2273199102 0 -0.2816473051 1.9257625585 -0.3215394473 0 -0.3838493318 -1.7885280018 0.7290525198 0 1.1186454198 0.4400046045 -1.4976616789 0 1.4839630081 -0.6694336005 1.955045667 0 2.2646976259 -0.5156417541 -3.3577336952 0 3.5879495467 0.2158331962 2.5914957932 0 2.0687547929 -2.015155554 -3.1715704784 0 3.8580576784 1.2473906888 1.5109027955 0 -3.9496650106 2.4837765523 -0.5846100022 0 -3.2997739338 -2.3021498157 0.4773399097 0 -1.8062781048 2.8560364694 0.6404652896 0 -0.7010518757 0.0215598586 1.5106754183 0 -5.8369601192 0.8967145827 -0.8667163327 0 -5.4957248011 -1.5211174159 -0.3655359214 0 1.5199666945 -2.4340320073 0.9344595357 0 3.1802245658 -0.1784000315 -2.8653374685 0 2.3141414219 -0.2543548511 -4.4181915127 0 4.5034666224 -0.2636356337 2.9431111494 0 3.0614756063 0.6547649189 3.4417135506 0 1.1516949411 -2.3470390712 -3.6645772454 0 2.916389645 -2.5657542806 -3.5951095017 0 1.987640286 -2.2568275562 -2.1108859279 0 2.9332531673 1.7068009272 1.1584928156 0 4.508461498 2.0281597704 1.9206409385 0 4.3477957641 0.7853911804 0.6521148539 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:.7227,3.2862,-.0078;-.7468,-3.127,-.2216;1.1436,.2221,-2.855;2.7995,-.8969,2.084;2.0665,.1191,-.7898;.8962,.2919,2.4054;-1.5393,1.9364,.3226;-1.1745,-.7389,1.0148;-.0868,.9021,-1.1109;.8911,-1.7341,1.2995;-2.5743,1.0044,.1158;-2.4005,-.3644,.4254;-3.826,1.4351,-.3362;-3.4543,-1.2597,.2409;-4.8788,.5404,-.5036;-4.687,-.8121,-.2273;-.2816,1.9258,-.3215;-.3838,-1.7885,.7291;1.1186,.44,-1.4977;1.484,-.6694,1.955;2.2647,-.5156,-3.3577;3.588,.2158,2.5915;2.0688,-2.0152,-3.1716;3.8581,1.2474,1.5109;-3.9497,2.4838,-.5846;-3.2998,-2.3022,.4773;-1.8063,2.856,.6405;-.7011,.0216,1.5107;-5.837,.8967,-.8667;-5.4957,-1.5211,-.3655;1.52,-2.434,.9345;3.1802,-.1784,-2.8653;2.3141,-.2544,-4.4182;4.5035,-.2636,2.9431;3.0615,.6548,3.4417;1.1517,-2.347,-3.6646;2.9164,-2.5658,-3.5951;1.9876,-2.2568,-2.1109;2.9333,1.7068,1.1585;4.5085,2.0282,1.9206;4.3478,.7854,.6521; 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 CONF28 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 2550.6441779701 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 -0.0542989386 0.000000 6.582919 0.000000 4.203951 4.660991 0.000000 5.117400 4.781826 5.328101 0.000000 3.528219 4.332970 2.264454 3.135003 0.000000 3.849642 4.614100 5.266759 2.267004 3.407178 0.000000 2.654717 5.153926 4.498305 5.473182 4.188332 3.601951 0.000000 4.565758 2.723056 4.612226 4.118367 3.807436 2.698881 2.787363 0.000000 2.748799 4.178598 2.240164 4.666370 2.313651 3.701798 2.287941 2.897361 0.000000 5.190445 2.633804 4.598977 2.226746 3.029990 2.308158 4.509280 2.310425 3.703512 0.000000 4.011530 4.530134 4.822950 6.030535 4.810538 4.218377 1.408152 2.409709 2.775466 4.572683 0.000000 4.823810 3.284113 4.864767 5.484088 4.654543 3.901242 2.458911 1.410964 3.052514 3.670798 1.414086 0.000000 4.921848 5.505181 5.701949 7.429195 6.054646 5.578735 2.431947 3.685327 3.855596 5.913512 1.398704 2.418695 0.000000 6.178501 3.321363 5.737684 6.529843 5.782944 5.100895 3.726795 2.463266 4.223864 4.497554 2.432242 1.394957 2.780799 0.000000 6.257893 5.531986 6.473005 8.229085 6.963938 6.471023 3.712628 4.202831 4.843860 6.458767 2.430887 2.797030 1.391687 2.413241 0.000000 6.790307 4.569875 6.478408 7.835615 6.840519 6.270692 4.214813 3.726351 4.988087 5.856261 2.807194 2.419537 2.408919 1.392488 1.393703 0.000000 1.719869 5.075136 3.369364 4.821616 2.999546 3.390164 1.413060 3.111780 1.307241 4.171029 2.509308 3.208184 3.578138 4.530884 4.804765 5.187615 0.000000 5.245987 1.681410 4.384215 3.572773 3.456874 2.962575 3.921174 1.344829 3.273144 1.397793 3.602034 2.487432 4.834729 3.153670 5.210354 4.514960 3.861365 0.000000 3.236893 4.222778 1.375001 4.176268 1.225792 3.912233 3.552104 3.600089 1.347654 3.550011 4.069374 4.090200 5.175722 5.179115 6.080076 6.073424 2.356175 3.490287 0.000000 4.481010 3.969145 4.903838 1.341301 2.914636 1.213451 4.312230 2.820678 3.786447 1.383726 4.759659 4.185954 6.154203 5.260517 6.927694 6.547009 3.877533 2.498831 3.644928 0.000000 5.296618 5.071843 1.433093 5.481251 2.652649 5.978210 5.833370 5.567484 3.547917 5.006130 6.147516 6.008252 7.073239 6.797839 7.764712 7.629736 4.654332 5.033573 2.384652 5.372041 0.000000 4.938960 6.154564 5.969904 1.455137 3.709058 2.699259 5.864867 5.106680 5.261409 3.569941 6.687659 6.394580 8.063757 7.569383 9.020538 8.802068 5.136479 4.823002 4.782146 2.369710 6.138353 0.000000 6.318708 4.226791 2.441561 5.422698 3.198098 6.148195 6.390825 5.447317 4.171719 4.632116 6.440690 5.969710 7.395321 6.536042 7.868767 7.466973 5.401657 4.613186 3.119694 5.332461 1.523677 6.363819 0.000000 4.036565 6.583471 5.242246 2.459092 3.126640 3.238188 5.569382 5.433028 4.749187 4.211506 6.586437 6.553335 7.905137 7.833816 8.993887 8.959915 4.577684 5.274644 4.148218 3.083473 5.417629 1.518140 5.980917 0.000000 4.775709 6.470784 6.017608 8.006395 6.467486 6.101393 2.632991 4.543690 4.207198 6.691260 2.137919 3.395891 1.084779 3.865247 2.155533 3.396152 3.719535 5.717809 5.540617 6.776201 7.436735 8.488041 7.946957 8.178041 0.000000 6.902558 2.772468 6.100820 6.461999 6.022030 5.296473 4.592270 2.692508 4.807648 4.308354 3.404422 2.136858 3.860791 1.080082 3.396435 2.154337 5.255715 2.971495 5.562596 5.266262 6.990189 7.632210 6.497539 8.056180 4.945219 0.000000 2.645918 6.136994 5.278091 6.114090 4.953295 4.122291 1.008932 3.669136 3.137153 5.364623 2.072166 3.281874 2.655589 4.451349 4.013844 4.744086 2.028635 4.858305 4.354765 4.998274 6.627719 6.314656 7.299042 5.952319 2.496697 5.372525 0.000000 3.871784 3.593967 4.743679 3.664203 3.600135 1.850630 2.404333 1.023848 2.832934 2.379436 2.533944 2.053066 3.895404 3.291531 4.666876 4.427529 2.675612 1.996990 3.540690 2.334358 5.725877 4.427352 5.808913 4.721032 4.583254 3.636037 3.164340 0.000000 7.033939 6.520440 7.289501 9.301229 7.942011 7.510527 4.578828 5.287143 5.755377 7.541888 3.409045 3.881881 2.148347 3.399093 1.084865 2.156680 5.676060 6.284379 6.999080 8.000692 8.592833 10.062393 8.734510 9.988464 2.481982 4.298434 4.728312 5.726730 0.000000 7.868098 5.015153 7.301846 8.671852 7.749682 7.198733 5.299224 4.603300 5.973660 6.603709 3.891564 3.397608 3.395310 2.145593 2.156327 1.084416 6.250562 5.234587 6.991252 7.404492 8.377851 9.709489 8.083270 9.933726 4.298543 2.478437 5.812360 5.374841 2.492696 0.000000 5.851904 2.637257 4.642935 2.306814 3.128890 3.159665 5.369765 3.184359 4.230278 1.009310 5.408901 4.462373 6.720387 5.157855 7.201339 6.519694 4.881716 2.020738 3.786338 2.038799 4.760018 3.747547 4.163665 4.399071 7.510611 4.843165 6.255810 3.360786 8.274206 7.193284 0.000000 5.119450 5.577199 2.075649 5.015713 2.374196 5.763593 6.075325 5.859445 3.862490 5.000627 6.587940 6.481372 7.621425 7.405045 8.428649 8.321853 4.783614 5.311758 2.550112 5.133664 1.092875 5.486227 2.168597 4.652291 7.945076 7.594352 6.809087 5.852673 9.298386 9.128198 4.720465 0.000000 5.875385 5.935714 2.010112 6.551891 3.655979 6.990766 6.490304 6.474773 4.247346 6.075096 6.785164 6.760202 7.564206 7.482824 8.227637 8.178621 5.317292 6.010571 3.231229 6.440469 1.093292 7.139985 2.171335 6.308175 7.837664 7.725007 7.227890 6.657250 8.965400 8.889472 5.833745 1.779670 0.000000 5.966878 6.766103 6.718876 2.010608 4.474329 3.689198 6.944205 6.015260 6.234135 4.232371 7.726383 7.349443 9.111479 8.462857 10.027586 9.737367 6.192635 5.577922 5.627840 3.202866 6.691505 1.091648 6.810652 2.179673 9.562872 8.433631 7.405904 5.405573 11.080867 10.607178 4.200782 5.957878 7.679974 0.000000 4.928851 6.498093 6.596569 2.078401 4.379772 2.427765 5.704229 5.076953 5.540674 3.873785 6.553357 6.322225 7.894209 7.507693 8.867118 8.697794 5.191722 5.019808 5.312075 2.540124 6.945300 1.092111 7.200659 2.171124 8.289310 7.615534 6.032215 4.276268 9.889553 9.615367 4.266525 6.362952 7.947523 1.780843 0.000000 6.729771 4.008305 2.693633 6.153412 3.896540 6.623761 6.441084 5.467537 4.314186 5.008574 6.277446 5.768603 7.082316 6.135986 7.395683 6.946995 5.611346 4.687623 3.530471 5.874089 2.164935 7.186244 1.092795 6.857836 7.671170 6.080548 7.372584 5.985497 8.197028 7.466861 4.614578 3.075177 2.509690 7.696524 7.947167 0.000000 7.206033 5.011425 3.385612 5.920397 3.974975 6.946497 7.447929 6.428382 5.216946 5.361986 7.527585 7.019957 8.490350 7.550266 8.942633 8.498724 6.412287 5.494910 4.082372 6.037558 2.164258 6.816326 1.095915 6.441908 9.039003 7.436062 8.345028 6.771198 9.800712 9.071112 4.741766 2.510306 2.526407 7.111040 7.740134 1.779553 0.000000 6.062059 3.435656 2.722326 4.483935 2.719631 5.299465 5.995399 4.698212 3.909251 3.620294 6.033662 5.410163 7.111779 6.011649 7.586557 7.084166 5.083846 3.729413 2.898983 4.393781 2.159425 5.548643 1.090888 5.375440 7.749480 5.887080 6.935786 5.053298 8.527436 7.719344 3.086138 2.512233 3.072484 5.987076 6.360963 1.766607 1.777901 0.000000 2.956589 6.230053 4.638519 2.766581 2.658553 2.776056 4.555759 4.782825 3.862410 4.003746 5.649267 5.768590 6.927837 7.102295 8.071587 8.144495 3.545987 4.837862 3.457272 2.895070 5.077649 2.169126 5.774926 1.091107 7.142595 7.442196 4.904309 4.021473 9.037386 9.153676 4.381103 4.450414 5.943807 3.087564 2.517204 6.547486 6.391537 5.224306 0.000000 4.430995 7.667024 6.114862 3.391666 4.117539 4.037104 6.255972 6.385359 5.619108 5.256012 7.380496 7.462867 8.654925 8.777057 9.808678 9.860850 5.289896 6.318362 5.069308 4.052874 6.274284 2.140541 6.944868 1.095678 8.833107 9.044514 6.496165 5.597637 10.773917 10.858532 5.460294 5.434953 7.085599 2.509541 2.508714 7.848879 7.352703 6.400693 1.779163 0.000000 4.453214 6.482710 4.783768 2.697732 2.779801 3.902728 6.007591 5.740250 4.773601 4.326167 6.946333 6.849332 8.258880 8.076133 9.301887 9.216944 4.866230 5.386970 3.894643 3.466364 4.702220 2.159389 5.259055 1.091240 8.559314 8.249168 6.493099 5.177975 10.297985 10.161225 4.294301 3.829437 5.561010 2.524550 3.074662 6.217798 5.596250 4.739156 1.762483 1.783100 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:.829,-3.0228,1.2576;-.9087,2.9121,-.9991;.851,.8837,2.8107;2.9296,.263,-2.0558;1.9639,.3015,.9265;1.115,-1.0959,-2.0628;-1.4425,-2.0501,.2873;-1.1196,.2145,-1.3054;-.1774,-.4665,1.3485;.9225,1.1865,-1.7777;-2.529,-1.1835,.0605;-2.3808,-.0097,-.714;-3.8002,-1.5115,.5431;-3.4823,.8132,-.9494;-4.8991,-.6953,.292;-4.7356,.4768,-.4443;-.2543,-1.7171,.9757;-.4026,1.3508,-1.3644;.9657,.1898,1.6292;1.6178,.003,-1.9521;1.8881,1.8319,3.0918;3.807,-.8978,-2.0605;1.6514,3.1451,2.3562;4.0125,-1.4479,-.6605;-3.9054,-2.4061,1.1476;-3.3474,1.7086,-1.5382;-1.6407,-3.0392,.3085;-.5706,-.6372,-1.4518;-5.8728,-.9648,.687;-5.5815,1.1275,-.6361;1.4849,2.0145,-1.6476;2.8595,1.4069,2.8272;1.8454,1.9749,4.1749;4.7323,-.5126,-2.493;3.3828,-1.6506,-2.7284;.6786,3.5652,2.6232;2.4316,3.871,2.6117;1.6634,2.9815,1.2777;3.0771,-1.8149,-.2353;4.73,-2.2748,-.7063;4.3983,-.6733,.0042; 0.2575721 0.1721438 0.1615570 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= 2.87D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.71D-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= 662 662 662 662 662 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.55854213800 -1860.55854214 1 1.855251343099e+03 -9.505473963625e+03 3.239074199356e+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 2.7860 445.03 0.0006 0.000 97 98 0.70340 -1860.45615965 2 Singlet-A 2.9212 424.43 0.0116 0.000 96 98 0.70330 3 Singlet-A 3.2532 381.12 0.0001 0.000 97 99 0.67721 4 Singlet-A 3.5037 353.86 0.0466 0.000 96 99 0.69150 97 99 -0.10777 5 Singlet-A 3.6154 342.94 0.0007 0.000 94 98 0.66418 95 98 -0.18219 6 Singlet-A 3.7469 330.90 0.0058 0.000 97 99 -0.11088 97 100 0.56714 97 101 0.24749 97 102 -0.27857 7 Singlet-A 3.8167 324.85 0.0011 0.000 97 100 0.38559 97 101 -0.35969 97 102 0.44209 8 Singlet-A 3.8869 318.98 0.0022 0.000 96 100 -0.12371 97 101 0.54216 97 102 0.41259 9 Singlet-A 3.8972 318.13 0.0120 0.000 95 98 0.14951 96 100 0.61235 96 101 0.20803 96 102 -0.17757 10 Singlet-A 3.9121 316.93 0.0463 0.000 94 98 0.16800 95 98 0.57221 96 100 -0.22876 96 101 0.11430 96 102 -0.19082 97 102 -0.10043 PT30500.900S Fri Nov 1 11:10:18 2024 -88.69583 -88.64454 -19.07547 -19.02851 -19.01795 -18.96587 -14.26801 -14.25710 -14.22287 -14.15535 -10.24069 -10.20101 -10.18179 -10.14312 -10.13726 -10.12541 -10.12156 -10.11268 -10.08630 -10.08346 -10.08331 -10.08154 -10.05839 -10.05329 -7.78366 -7.73174 -5.74787 -5.74211 -5.73867 -5.69610 -5.68967 -5.68736 -1.02833 -0.97095 -0.93991 -0.90031 -0.88008 -0.85533 -0.82836 -0.77441 -0.74748 -0.68777 -0.66100 -0.65961 -0.64991 -0.63658 -0.58384 -0.56926 -0.54871 -0.54485 -0.51818 -0.50333 -0.49542 -0.48176 -0.46189 -0.44470 -0.43601 -0.42571 -0.41169 -0.39845 -0.39191 -0.37561 -0.36672 -0.36360 -0.35735 -0.35659 -0.34069 -0.33990 -0.33184 -0.32777 -0.30918 -0.29773 -0.29521 -0.28991 -0.28472 -0.27934 -0.27862 -0.27303 -0.27004 -0.26382 -0.25308 -0.24964 -0.24082 -0.22411 -0.21719 -0.21128 -0.20301 -0.18251 -0.17335 -0.16297 -0.15146 -0.13014 -0.12816 -0.11974 -0.11505 -0.07465 -0.06943 0.05389 0.07506 0.08434 0.08888 0.09251 0.09676 0.10225 0.10644 0.11479 0.11630 0.11876 0.12140 0.12847 0.13016 0.13524 0.13936 0.14113 0.14288 0.14551 0.14791 0.15296 0.15811 0.15948 0.16399 0.16821 0.17424 0.17570 0.17926 0.18254 0.18556 0.18825 0.19095 0.19308 0.19866 0.20298 0.20932 0.20971 0.21348 0.21497 0.22034 0.22188 0.22500 0.22653 0.22855 0.23247 0.23361 0.23855 0.24288 0.24588 0.25044 0.25337 0.25719 0.25825 0.26138 0.26257 0.26637 0.26953 0.27255 0.27358 0.27888 0.28230 0.28341 0.28573 0.28755 0.29149 0.29485 0.29596 0.29888 0.30188 0.30446 0.30566 0.30799 0.31145 0.31687 0.32160 0.32698 0.32913 0.33062 0.33276 0.33482 0.33728 0.33934 0.34371 0.34691 0.34898 0.35354 0.35560 0.36159 0.36221 0.36798 0.36976 0.37674 0.37990 0.38445 0.38594 0.38908 0.38991 0.39497 0.40121 0.40354 0.40768 0.40891 0.41371 0.41663 0.42236 0.42571 0.42989 0.43241 0.43753 0.43910 0.44275 0.44949 0.45232 0.45773 0.45976 0.46256 0.46661 0.46714 0.47088 0.47418 0.48108 0.48404 0.48810 0.48914 0.49554 0.49971 0.50140 0.50176 0.50598 0.51799 0.52094 0.52376 0.52547 0.53346 0.54032 0.54763 0.55009 0.55384 0.56009 0.56283 0.57666 0.58184 0.58535 0.59145 0.59894 0.60323 0.61498 0.61563 0.62443 0.63153 0.63549 0.64163 0.65121 0.65274 0.66249 0.66809 0.67380 0.67857 0.68993 0.69275 0.70016 0.70144 0.71378 0.71891 0.72865 0.73924 0.74604 0.75189 0.75329 0.75443 0.76053 0.76757 0.77152 0.78166 0.78349 0.78865 0.79598 0.79689 0.80168 0.80576 0.81119 0.81302 0.82188 0.82462 0.82980 0.83154 0.83524 0.84138 0.84732 0.85089 0.85541 0.85997 0.86275 0.87643 0.87762 0.89045 0.89821 0.90705 0.91646 0.91752 0.92381 0.93333 0.94017 0.94387 0.95240 0.95957 0.96440 0.96877 0.98432 0.98764 1.00505 1.01029 1.01300 1.02174 1.02470 1.03154 1.04231 1.04783 1.05555 1.06257 1.06463 1.08109 1.08444 1.09271 1.09989 1.11203 1.11255 1.11696 1.12120 1.12545 1.13665 1.14426 1.14653 1.15416 1.16218 1.16601 1.17343 1.17917 1.18836 1.19276 1.20790 1.21193 1.21392 1.22734 1.23088 1.25364 1.25775 1.26815 1.27662 1.28008 1.28535 1.29098 1.31724 1.33467 1.34674 1.34978 1.35963 1.36780 1.38145 1.38554 1.39816 1.40574 1.41192 1.42881 1.43158 1.43673 1.45343 1.46138 1.47675 1.48547 1.49074 1.49661 1.51316 1.52963 1.53868 1.54712 1.57044 1.57280 1.59111 1.59611 1.60021 1.60905 1.61408 1.62687 1.62876 1.62985 1.65254 1.65608 1.65687 1.66297 1.67549 1.68128 1.68732 1.69561 1.69723 1.70077 1.71381 1.72104 1.72700 1.73943 1.74078 1.74857 1.75402 1.75880 1.77269 1.77808 1.78257 1.79697 1.80208 1.81777 1.82728 1.83329 1.83809 1.84370 1.85074 1.86000 1.86207 1.86955 1.88532 1.88967 1.89516 1.90993 1.91895 1.92259 1.93008 1.94104 1.94485 1.95048 1.96177 1.97150 1.97962 1.98792 1.99408 1.99808 2.00910 2.01126 2.02637 2.03111 2.03723 2.04630 2.05677 2.06636 2.06844 2.08606 2.09134 2.10018 2.10720 2.11057 2.12265 2.14476 2.14912 2.16453 2.16800 2.18430 2.18597 2.20447 2.21100 2.22678 2.23407 2.24163 2.25178 2.26290 2.29872 2.30326 2.31406 2.32517 2.37271 2.38487 2.39568 2.40715 2.42310 2.43844 2.44493 2.46128 2.47933 2.49370 2.50009 2.50576 2.52939 2.56594 2.57306 2.58133 2.58835 2.59839 2.60895 2.61632 2.62006 2.63200 2.63963 2.66717 2.67787 2.69691 2.69871 2.70917 2.72149 2.73719 2.74626 2.75205 2.76097 2.77150 2.77901 2.78716 2.79478 2.80130 2.80505 2.81528 2.81694 2.83456 2.84139 2.84340 2.84768 2.85923 2.86687 2.87501 2.88797 2.89680 2.90382 2.91193 2.93073 2.94110 2.94386 2.95253 2.96218 2.96896 2.97526 2.98273 2.99907 3.01899 3.03241 3.04208 3.06554 3.06948 3.08671 3.10209 3.10987 3.12404 3.14980 3.17147 3.17659 3.18654 3.20086 3.21084 3.21785 3.23571 3.23931 3.25533 3.31517 3.32125 3.33680 3.33992 3.35782 3.38038 3.40030 3.41287 3.45877 3.46222 3.47016 3.48616 3.49201 3.50125 3.52486 3.54871 3.56534 3.59959 3.62751 3.63574 3.68909 3.73504 3.75527 3.76724 3.79902 3.91697 3.91991 3.92871 3.93507 3.94351 3.95417 3.99073 4.01077 4.03696 4.05590 4.07825 4.10631 4.12287 4.14278 4.14751 4.18862 4.22407 4.23587 4.26911 4.27446 4.33235 4.34850 4.37750 4.51672 4.75022 4.90213 4.90235 4.94978 4.98201 5.08406 5.17381 5.22250 5.23002 5.24759 5.30628 5.32318 5.39194 5.46762 5.53297 5.58196 5.80544 5.82087 6.01874 6.07253 8.15727 8.18258 17.50552 17.54850 17.55531 17.59370 17.69685 17.72831 23.71623 23.85155 23.92554 23.93837 23.96794 23.97157 24.04004 24.04399 24.05772 24.08683 24.09772 24.14307 24.19031 24.28507 35.68217 35.72999 35.76857 35.82886 50.01188 50.07262 50.13831 50.16906 189.34105 189.36446 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 -0.696658 -0.470936 0.023692 -0.093596 -0.179496 -0.185058 -0.133450 0.104589 -0.103046 -0.033548 0.251272 0.264213 -0.267787 -0.067531 -0.258824 -0.397697 -0.314640 -0.025699 -0.154643 -0.100837 -0.125024 -0.062505 -0.352227 -0.424215 0.113110 0.140239 0.297989 0.307511 0.104637 0.105640 0.259576 0.155374 0.125827 0.130456 0.158502 0.144525 0.106051 0.162361 0.230931 0.113984 0.146938 -1.00000 -0.3940 2.7016 -3.3208 4.2990 -164.7922 -194.2162 -175.9276 11.6333 -6.0923 10.9687 13.5198 -15.9041 2.3844 11.6333 -6.0923 10.9687 51.9854 34.0146 -16.7222 -2.5105 -4.4650 -2.5054 25.2619 18.5116 -9.9960 19.9679 -5773.3751 -3568.7902 -2567.9425 -39.1203 -142.9630 130.3747 168.9090 -25.3780 91.9482 -1477.7537 -1400.7629 -1020.8985 -1.5860 -57.4578 28.7532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF28 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.5585421 RMSD=5.432e-09 PG=C01 [X(C14H17N4O4S2)] 0 0.7226740524 3.2862198222 -0.007782023 0 -0.7468176437 -3.1270230127 -0.2216445489 0 1.1435981188 0.2220574666 -2.8550501586 0 2.799521148 -0.8969432444 2.0840201219 0 2.066511882 0.1190573184 -0.7897721052 0 0.8961852583 0.2918850402 2.4054313617 0 -1.5392818821 1.9364441599 0.3226501081 0 -1.1744853829 -0.7388579767 1.0148025049 0 -0.0867686552 0.9021479029 -1.1109149193 0 0.8910776178 -1.7340733999 1.2995107877 0 -2.5743371012 1.0043737162 0.1157729501 0 -2.4005287678 -0.364413886 0.4253721531 0 -3.8259513464 1.4350840391 -0.3362480723 0 -3.4542950823 -1.2596533351 0.2409032734 0 -4.8787703236 0.540450297 -0.5035621584 0 -4.6869579325 -0.812067683 -0.2273199102 0 -0.2816473051 1.9257625585 -0.3215394473 0 -0.3838493318 -1.7885280018 0.7290525198 0 1.1186454198 0.4400046045 -1.4976616789 0 1.4839630081 -0.6694336005 1.955045667 0 2.2646976259 -0.5156417541 -3.3577336952 0 3.5879495467 0.2158331962 2.5914957932 0 2.0687547929 -2.015155554 -3.1715704784 0 3.8580576784 1.2473906888 1.5109027955 0 -3.9496650106 2.4837765523 -0.5846100022 0 -3.2997739338 -2.3021498157 0.4773399097 0 -1.8062781048 2.8560364694 0.6404652896 0 -0.7010518757 0.0215598586 1.5106754183 0 -5.8369601192 0.8967145827 -0.8667163327 0 -5.4957248011 -1.5211174159 -0.3655359214 0 1.5199666945 -2.4340320073 0.9344595357 0 3.1802245658 -0.1784000315 -2.8653374685 0 2.3141414219 -0.2543548511 -4.4181915127 0 4.5034666224 -0.2636356337 2.9431111494 0 3.0614756063 0.6547649189 3.4417135506 0 1.1516949411 -2.3470390712 -3.6645772454 0 2.916389645 -2.5657542806 -3.5951095017 0 1.987640286 -2.2568275562 -2.1108859279 0 2.9332531673 1.7068009272 1.1584928156 0 4.508461498 2.0281597704 1.9206409385 0 4.3477957641 0.7853911804 0.6521148539 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:.7227,3.2862,-.0078;-.7468,-3.127,-.2216;1.1436,.2221,-2.855;2.7995,-.8969,2.084;2.0665,.1191,-.7898;.8962,.2919,2.4054;-1.5393,1.9364,.3226;-1.1745,-.7389,1.0148;-.0868,.9021,-1.1109;.8911,-1.7341,1.2995;-2.5743,1.0044,.1158;-2.4005,-.3644,.4254;-3.826,1.4351,-.3362;-3.4543,-1.2597,.2409;-4.8788,.5404,-.5036;-4.687,-.8121,-.2273;-.2816,1.9258,-.3215;-.3838,-1.7885,.7291;1.1186,.44,-1.4977;1.484,-.6694,1.955;2.2647,-.5156,-3.3577;3.588,.2158,2.5915;2.0688,-2.0152,-3.1716;3.8581,1.2474,1.5109;-3.9497,2.4838,-.5846;-3.2998,-2.3022,.4773;-1.8063,2.856,.6405;-.7011,.0216,1.5107;-5.837,.8967,-.8667;-5.4957,-1.5211,-.3655;1.52,-2.434,.9345;3.1802,-.1784,-2.8653;2.3141,-.2544,-4.4182;4.5035,-.2636,2.9431;3.0615,.6548,3.4417;1.1517,-2.347,-3.6646;2.9164,-2.5658,-3.5951;1.9876,-2.2568,-2.1109;2.9333,1.7068,1.1585;4.5085,2.0282,1.9206;4.3478,.7854,.6521; 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 CONF28 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 2550.6441779701 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 -0.0542989386 0.000000 6.582919 0.000000 4.203951 4.660991 0.000000 5.117400 4.781826 5.328101 0.000000 3.528219 4.332970 2.264454 3.135003 0.000000 3.849642 4.614100 5.266759 2.267004 3.407178 0.000000 2.654717 5.153926 4.498305 5.473182 4.188332 3.601951 0.000000 4.565758 2.723056 4.612226 4.118367 3.807436 2.698881 2.787363 0.000000 2.748799 4.178598 2.240164 4.666370 2.313651 3.701798 2.287941 2.897361 0.000000 5.190445 2.633804 4.598977 2.226746 3.029990 2.308158 4.509280 2.310425 3.703512 0.000000 4.011530 4.530134 4.822950 6.030535 4.810538 4.218377 1.408152 2.409709 2.775466 4.572683 0.000000 4.823810 3.284113 4.864767 5.484088 4.654543 3.901242 2.458911 1.410964 3.052514 3.670798 1.414086 0.000000 4.921848 5.505181 5.701949 7.429195 6.054646 5.578735 2.431947 3.685327 3.855596 5.913512 1.398704 2.418695 0.000000 6.178501 3.321363 5.737684 6.529843 5.782944 5.100895 3.726795 2.463266 4.223864 4.497554 2.432242 1.394957 2.780799 0.000000 6.257893 5.531986 6.473005 8.229085 6.963938 6.471023 3.712628 4.202831 4.843860 6.458767 2.430887 2.797030 1.391687 2.413241 0.000000 6.790307 4.569875 6.478408 7.835615 6.840519 6.270692 4.214813 3.726351 4.988087 5.856261 2.807194 2.419537 2.408919 1.392488 1.393703 0.000000 1.719869 5.075136 3.369364 4.821616 2.999546 3.390164 1.413060 3.111780 1.307241 4.171029 2.509308 3.208184 3.578138 4.530884 4.804765 5.187615 0.000000 5.245987 1.681410 4.384215 3.572773 3.456874 2.962575 3.921174 1.344829 3.273144 1.397793 3.602034 2.487432 4.834729 3.153670 5.210354 4.514960 3.861365 0.000000 3.236893 4.222778 1.375001 4.176268 1.225792 3.912233 3.552104 3.600089 1.347654 3.550011 4.069374 4.090200 5.175722 5.179115 6.080076 6.073424 2.356175 3.490287 0.000000 4.481010 3.969145 4.903838 1.341301 2.914636 1.213451 4.312230 2.820678 3.786447 1.383726 4.759659 4.185954 6.154203 5.260517 6.927694 6.547009 3.877533 2.498831 3.644928 0.000000 5.296618 5.071843 1.433093 5.481251 2.652649 5.978210 5.833370 5.567484 3.547917 5.006130 6.147516 6.008252 7.073239 6.797839 7.764712 7.629736 4.654332 5.033573 2.384652 5.372041 0.000000 4.938960 6.154564 5.969904 1.455137 3.709058 2.699259 5.864867 5.106680 5.261409 3.569941 6.687659 6.394580 8.063757 7.569383 9.020538 8.802068 5.136479 4.823002 4.782146 2.369710 6.138353 0.000000 6.318708 4.226791 2.441561 5.422698 3.198098 6.148195 6.390825 5.447317 4.171719 4.632116 6.440690 5.969710 7.395321 6.536042 7.868767 7.466973 5.401657 4.613186 3.119694 5.332461 1.523677 6.363819 0.000000 4.036565 6.583471 5.242246 2.459092 3.126640 3.238188 5.569382 5.433028 4.749187 4.211506 6.586437 6.553335 7.905137 7.833816 8.993887 8.959915 4.577684 5.274644 4.148218 3.083473 5.417629 1.518140 5.980917 0.000000 4.775709 6.470784 6.017608 8.006395 6.467486 6.101393 2.632991 4.543690 4.207198 6.691260 2.137919 3.395891 1.084779 3.865247 2.155533 3.396152 3.719535 5.717809 5.540617 6.776201 7.436735 8.488041 7.946957 8.178041 0.000000 6.902558 2.772468 6.100820 6.461999 6.022030 5.296473 4.592270 2.692508 4.807648 4.308354 3.404422 2.136858 3.860791 1.080082 3.396435 2.154337 5.255715 2.971495 5.562596 5.266262 6.990189 7.632210 6.497539 8.056180 4.945219 0.000000 2.645918 6.136994 5.278091 6.114090 4.953295 4.122291 1.008932 3.669136 3.137153 5.364623 2.072166 3.281874 2.655589 4.451349 4.013844 4.744086 2.028635 4.858305 4.354765 4.998274 6.627719 6.314656 7.299042 5.952319 2.496697 5.372525 0.000000 3.871784 3.593967 4.743679 3.664203 3.600135 1.850630 2.404333 1.023848 2.832934 2.379436 2.533944 2.053066 3.895404 3.291531 4.666876 4.427529 2.675612 1.996990 3.540690 2.334358 5.725877 4.427352 5.808913 4.721032 4.583254 3.636037 3.164340 0.000000 7.033939 6.520440 7.289501 9.301229 7.942011 7.510527 4.578828 5.287143 5.755377 7.541888 3.409045 3.881881 2.148347 3.399093 1.084865 2.156680 5.676060 6.284379 6.999080 8.000692 8.592833 10.062393 8.734510 9.988464 2.481982 4.298434 4.728312 5.726730 0.000000 7.868098 5.015153 7.301846 8.671852 7.749682 7.198733 5.299224 4.603300 5.973660 6.603709 3.891564 3.397608 3.395310 2.145593 2.156327 1.084416 6.250562 5.234587 6.991252 7.404492 8.377851 9.709489 8.083270 9.933726 4.298543 2.478437 5.812360 5.374841 2.492696 0.000000 5.851904 2.637257 4.642935 2.306814 3.128890 3.159665 5.369765 3.184359 4.230278 1.009310 5.408901 4.462373 6.720387 5.157855 7.201339 6.519694 4.881716 2.020738 3.786338 2.038799 4.760018 3.747547 4.163665 4.399071 7.510611 4.843165 6.255810 3.360786 8.274206 7.193284 0.000000 5.119450 5.577199 2.075649 5.015713 2.374196 5.763593 6.075325 5.859445 3.862490 5.000627 6.587940 6.481372 7.621425 7.405045 8.428649 8.321853 4.783614 5.311758 2.550112 5.133664 1.092875 5.486227 2.168597 4.652291 7.945076 7.594352 6.809087 5.852673 9.298386 9.128198 4.720465 0.000000 5.875385 5.935714 2.010112 6.551891 3.655979 6.990766 6.490304 6.474773 4.247346 6.075096 6.785164 6.760202 7.564206 7.482824 8.227637 8.178621 5.317292 6.010571 3.231229 6.440469 1.093292 7.139985 2.171335 6.308175 7.837664 7.725007 7.227890 6.657250 8.965400 8.889472 5.833745 1.779670 0.000000 5.966878 6.766103 6.718876 2.010608 4.474329 3.689198 6.944205 6.015260 6.234135 4.232371 7.726383 7.349443 9.111479 8.462857 10.027586 9.737367 6.192635 5.577922 5.627840 3.202866 6.691505 1.091648 6.810652 2.179673 9.562872 8.433631 7.405904 5.405573 11.080867 10.607178 4.200782 5.957878 7.679974 0.000000 4.928851 6.498093 6.596569 2.078401 4.379772 2.427765 5.704229 5.076953 5.540674 3.873785 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5.740250 4.773601 4.326167 6.946333 6.849332 8.258880 8.076133 9.301887 9.216944 4.866230 5.386970 3.894643 3.466364 4.702220 2.159389 5.259055 1.091240 8.559314 8.249168 6.493099 5.177975 10.297985 10.161225 4.294301 3.829437 5.561010 2.524550 3.074662 6.217798 5.596250 4.739156 1.762483 1.783100 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:.829,-3.0228,1.2576;-.9087,2.9121,-.9991;.851,.8837,2.8107;2.9296,.263,-2.0558;1.9639,.3015,.9265;1.115,-1.0959,-2.0628;-1.4425,-2.0501,.2873;-1.1196,.2145,-1.3054;-.1774,-.4665,1.3485;.9225,1.1865,-1.7777;-2.529,-1.1835,.0605;-2.3808,-.0097,-.714;-3.8002,-1.5115,.5431;-3.4823,.8132,-.9494;-4.8991,-.6953,.292;-4.7356,.4768,-.4443;-.2543,-1.7171,.9757;-.4026,1.3508,-1.3644;.9657,.1898,1.6292;1.6178,.003,-1.9521;1.8881,1.8319,3.0918;3.807,-.8978,-2.0605;1.6514,3.1451,2.3562;4.0125,-1.4479,-.6605;-3.9054,-2.4061,1.1476;-3.3474,1.7086,-1.5382;-1.6407,-3.0392,.3085;-.5706,-.6372,-1.4518;-5.8728,-.9648,.687;-5.5815,1.1275,-.6361;1.4849,2.0145,-1.6476;2.8595,1.4069,2.8272;1.8454,1.9749,4.1749;4.7323,-.5126,-2.493;3.3828,-1.6506,-2.7284;.6786,3.5652,2.6232;2.4316,3.871,2.6117;1.6634,2.9815,1.2777;3.0771,-1.8149,-.2353;4.73,-2.2748,-.7063;4.3983,-.6733,.0042; 0.2575721 0.1721438 0.1615570 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= 1.86D-06 NBF= 1105 NBsUse= 1102 1.00D-06 EigRej= 8.31D-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= 1235 1235 1235 1235 1235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.56348939858 -1860.64298710567 -0.079497707086 -1860.64225637399 0.000730731682 -1860.64358018626 -0.001323812270 -1860.64362394351 -0.000043757251 -1860.64363685103 -0.000012907529 -1860.64363854549 -0.000001694460 -1860.64363870881 -0.000000163314 -1860.64363872649 -0.000000017682 -1860.64363872862 -0.000000002133 -1860.64363872891 -0.000000000282 -1860.64363872865 0.000000000257 -1860.64363872901 -0.000000000358 -1860.64363873 13 1.854878279977e+03 -9.505564413027e+03 3.239452615289e+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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3.61035 3.61950 3.62589 3.64063 3.64757 3.65755 3.67202 3.68483 3.69813 3.71631 3.72285 3.73479 3.74345 3.75296 3.75958 3.76108 3.78059 3.78440 3.78806 3.78989 3.80435 3.81018 3.81148 3.82000 3.82784 3.83677 3.85976 3.86247 3.86675 3.87876 3.89014 3.90091 3.90626 3.90944 3.92654 3.92677 3.93644 3.95449 3.97285 3.98078 3.99965 4.00679 4.01084 4.02450 4.02834 4.04179 4.05111 4.06343 4.07408 4.08438 4.09131 4.09466 4.10282 4.14394 4.14925 4.17953 4.19374 4.19774 4.20769 4.21411 4.22263 4.24143 4.24503 4.25687 4.26228 4.27408 4.28086 4.28424 4.30316 4.30998 4.32181 4.33281 4.34918 4.36072 4.36439 4.37144 4.37690 4.39457 4.40780 4.41618 4.42637 4.42712 4.43034 4.43538 4.44015 4.44146 4.44925 4.45666 4.46375 4.48399 4.48807 4.50217 4.51652 4.51970 4.52280 4.53813 4.54596 4.55024 4.55430 4.56179 4.57248 4.58837 4.59330 4.60425 4.60895 4.60979 4.61909 4.62279 4.63864 4.64127 4.65097 4.65977 4.67463 4.68061 4.68815 4.71353 4.71984 4.73412 4.73597 4.74459 4.74888 4.75457 4.77094 4.78235 4.78981 4.80467 4.81388 4.81807 4.83092 4.84502 4.85061 4.86918 4.88333 4.89225 4.89339 4.90450 4.91875 4.93636 4.93765 4.94831 4.98701 5.01346 5.03599 5.04466 5.05481 5.07046 5.08073 5.08743 5.09753 5.12635 5.16528 5.17960 5.19601 5.23179 5.23566 5.25737 5.27474 5.28335 5.29800 5.31258 5.32192 5.35823 5.37347 5.38972 5.40654 5.43280 5.45785 5.47440 5.48213 5.50361 5.51234 5.53426 5.55486 5.57173 5.57882 5.58556 5.60513 5.64227 5.65648 5.66451 5.69116 5.69974 5.72008 5.72624 5.74214 5.74774 5.76106 5.76938 5.79109 5.81457 5.83435 5.84443 5.85351 5.87037 5.89122 5.90399 5.92400 5.92601 5.94289 5.96292 5.97820 6.01351 6.02325 6.05348 6.06638 6.11318 6.16007 6.18287 6.18680 6.22073 6.23785 6.25443 6.28434 6.38229 6.39946 6.45781 6.46200 6.48810 6.51932 6.53642 6.57298 6.59210 6.67001 6.72655 6.82100 6.91521 7.12799 7.15841 7.19049 7.22544 7.25724 7.26171 7.29327 7.29684 7.32569 7.33162 7.34909 7.35957 7.38723 7.39111 7.40861 7.42197 7.44257 7.45163 7.45562 7.48505 7.49539 7.50154 7.51663 7.53091 7.53555 7.54302 7.55122 7.55966 7.57422 7.59056 7.60167 7.60888 7.62470 7.65025 7.66846 7.70203 7.73178 7.75624 7.77492 7.77937 7.78879 7.81992 7.82181 7.94120 7.97075 7.98871 8.01107 8.02129 8.03082 8.04212 8.06820 8.07841 8.08150 8.08751 8.09263 8.12496 8.24933 8.25455 8.30366 8.31501 8.34614 8.35057 8.36762 8.37914 8.38343 8.40343 8.42648 8.43558 8.56281 8.58863 8.59062 8.62124 8.75337 8.83388 8.86288 9.47994 10.46356 10.51250 10.55314 10.63656 10.65102 10.69910 10.76710 10.82380 10.85223 10.89716 10.94485 11.00682 11.17002 11.20132 11.34477 11.42693 11.42913 11.49202 11.54848 11.63418 14.52268 14.55135 14.56373 14.56748 14.61034 14.62209 14.63770 14.67665 14.68241 14.71152 14.81582 14.86496 14.92512 14.96647 15.09422 15.14601 15.22564 15.23398 15.32234 15.37445 17.62644 17.67786 17.81313 17.82385 18.13737 18.15230 24.15078 24.37349 24.38503 24.58526 24.59919 24.86674 25.01948 25.04900 25.10599 25.29861 25.36486 25.45514 25.51502 25.88428 36.21596 36.23589 36.30822 36.56419 50.33777 50.36757 50.61855 50.63184 189.75656 189.78447 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 -0.760520 -0.646245 -0.552562 -0.637476 -0.577060 -0.642587 -0.868433 -0.677905 -0.840213 -0.756054 0.261398 0.528968 0.075667 -0.021006 -0.349241 -0.278886 0.600323 0.621042 1.091116 1.319277 0.076934 -0.025371 -0.467347 -0.465934 0.125748 0.167186 0.214549 0.375852 0.117523 0.116600 0.229607 0.170490 0.119179 0.128009 0.166059 0.150134 0.124653 0.209858 0.292642 0.129765 0.154261 -1.00000 -0.3544 2.6893 -3.2788 4.2554 -165.5945 -194.0820 -175.3131 11.4223 -6.2390 10.8399 12.7354 -15.7521 3.0167 11.4223 -6.2390 10.8399 55.9494 33.6469 -16.9647 -2.4675 -3.9240 -2.9927 24.0588 17.7894 -10.8022 17.8055 -5810.6731 -3569.7515 -2559.4415 -35.0547 -140.4764 126.4964 167.4958 -28.0027 87.7146 -1481.0749 -1401.5677 -1021.7764 -3.1942 -57.7769 28.0154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF28 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.6436387 RMSD=1.818e-09 Dipole=-0.1594017,-1.4610458,0.801838 Quadrupole=9.9299414,-16.0570151,6.1270737,-8.6578576,1.5575847,0.3640505 PG=C01 [X(C14H17N4O4S2)] 0 0.7226740524 3.2862198222 -0.007782023 0 -0.7468176437 -3.1270230127 -0.2216445489 0 1.1435981188 0.2220574666 -2.8550501586 0 2.799521148 -0.8969432444 2.0840201219 0 2.066511882 0.1190573184 -0.7897721052 0 0.8961852583 0.2918850402 2.4054313617 0 -1.5392818821 1.9364441599 0.3226501081 0 -1.1744853829 -0.7388579767 1.0148025049 0 -0.0867686552 0.9021479029 -1.1109149193 0 0.8910776178 -1.7340733999 1.2995107877 0 -2.5743371012 1.0043737162 0.1157729501 0 -2.4005287678 -0.364413886 0.4253721531 0 -3.8259513464 1.4350840391 -0.3362480723 0 -3.4542950823 -1.2596533351 0.2409032734 0 -4.8787703236 0.540450297 -0.5035621584 0 -4.6869579325 -0.812067683 -0.2273199102 0 -0.2816473051 1.9257625585 -0.3215394473 0 -0.3838493318 -1.7885280018 0.7290525198 0 1.1186454198 0.4400046045 -1.4976616789 0 1.4839630081 -0.6694336005 1.955045667 0 2.2646976259 -0.5156417541 -3.3577336952 0 3.5879495467 0.2158331962 2.5914957932 0 2.0687547929 -2.015155554 -3.1715704784 0 3.8580576784 1.2473906888 1.5109027955 0 -3.9496650106 2.4837765523 -0.5846100022 0 -3.2997739338 -2.3021498157 0.4773399097 0 -1.8062781048 2.8560364694 0.6404652896 0 -0.7010518757 0.0215598586 1.5106754183 0 -5.8369601192 0.8967145827 -0.8667163327 0 -5.4957248011 -1.5211174159 -0.3655359214 0 1.5199666945 -2.4340320073 0.9344595357 0 3.1802245658 -0.1784000315 -2.8653374685 0 2.3141414219 -0.2543548511 -4.4181915127 0 4.5034666224 -0.2636356337 2.9431111494 0 3.0614756063 0.6547649189 3.4417135506 0 1.1516949411 -2.3470390712 -3.6645772454 0 2.916389645 -2.5657542806 -3.5951095017 0 1.987640286 -2.2568275562 -2.1108859279 0 2.9332531673 1.7068009272 1.1584928156 0 4.508461498 2.0281597704 1.9206409385 0 4.3477957641 0.7853911804 0.6521148539