Gaussian 16 GINC-HAMILTON28 ALCAMI Optimization thiophanate CONF90 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 97 97 652 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C14H18N4O4S2)] C1[X(C14H18N4O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 352.30419999999975 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1221,-.4798,2.3915;-.168,-.7782,-2.6101;3.241,2.2681,.4368;-3.3145,2.245,-.6964;3.2225,.287,-.6212;-3.3374,.3307,.4825;1.2684,-1.3438,.2887;-1.4975,-1.4336,-.3986;1.7548,.7699,1.0741;-1.9863,.6111,-1.3477;.5774,-2.5689,.1953;-.7607,-2.6163,-.1932;1.2673,-3.7484,.4224;-1.3959,-3.8408,-.3175;.6308,-4.9721,.2851;-.7045,-5.0181,-.0785;1.0039,-.3907,1.1833;-1.2547,-.5657,-1.382;2.7879,1.0427,.2126;-2.9239,1.007,-.4271;4.3286,2.718,-.3812;-4.2407,2.8514,.2144;4.6443,4.1375,.0217;-3.5563,3.3653,1.4624;2.3062,-3.6996,.7203;-2.4344,-3.8637,-.6196;1.9607,-1.1445,-.4283;-2.1564,-1.1607,.3264;1.1779,-5.8864,.4702;-1.2086,-5.9688,-.186;1.5096,1.4691,1.7586;-1.7542,1.2482,-2.0946;4.0467,2.6603,-1.4343;5.1923,2.0659,-.2355;-5.0367,2.1484,.4638;-4.6786,3.6708,-.3537;3.7938,4.799,-.1395;4.9388,4.2028,1.0686;5.473,4.5072,-.5816;-3.1311,2.5566,2.0545;-2.766,4.0745,1.2173;-4.2865,3.8835,2.0849; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484797/Gau-697395.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484797/" 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 CONF90 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 42 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 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 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 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 -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 R42 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 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 31 18 20 32 12 13 14 15 25 16 26 16 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.654 1.6536 1.3256 1.4333 1.3258 1.4336 1.2062 1.2066 1.4096 1.3336 1.0164 1.4085 1.3339 1.0169 1.3867 1.3726 1.0087 1.3861 1.3723 1.0087 1.3941 1.3852 1.385 1.3861 1.0819 1.386 1.0818 1.3847 1.0815 1.0815 1.5089 1.0917 1.092 1.5133 1.0909 1.089 1.0895 1.0895 1.0896 1.0888 1.0898 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 19 20 11 11 17 12 12 18 17 17 19 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 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 3 4 7 7 7 8 8 8 9 9 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 31 31 20 32 32 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 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.9362 117.145 124.6331 117.2311 117.9117 123.9605 117.4027 117.9675 128.5631 113.2727 118.1054 128.4712 113.3527 118.1463 121.235 119.0137 119.6512 120.9418 119.2986 119.6866 120.4488 119.0107 120.5361 120.4461 118.9466 120.5999 119.8818 119.8041 120.3124 119.869 119.8069 120.3216 125.9113 118.1165 115.972 125.7039 118.3156 115.9802 124.9544 109.5617 125.4838 125.1409 109.5356 125.3215 107.56 109.7523 109.6727 111.178 111.142 107.5367 112.0491 110.1271 104.2739 111.1216 110.8929 108.1026 111.612 111.6789 109.2948 108.4689 107.8136 107.8259 111.8918 111.3162 109.2273 108.8094 107.7058 107.7389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 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 31 31 17 17 31 31 20 20 32 32 18 18 32 32 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 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 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 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 17 17 19 19 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 33 34 6 10 24 35 36 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 1 7 3 5 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 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 0.0828 179.9871 178.3742 57.2935 -60.6354 3.9701 -176.5123 79.171 -45.0581 -160.8249 67.0916 -116.5591 -107.3401 69.0091 3.0673 -177.1053 177.4643 -2.7083 66.939 -116.1796 -103.4737 73.4077 6.3756 -173.4124 176.738 -3.0499 175.8652 -3.9763 -1.257 178.9014 -179.7565 0.1472 -2.7536 177.1501 -179.2844 0.52 -1.3303 178.4741 175.1605 -5.323 -2.7093 176.8072 -5.2838 177.8468 178.3899 1.5205 -177.3672 3.3932 -0.959 179.8013 -177.915 3.0679 -0.9939 179.9891 -0.1415 -179.6652 179.0865 -0.4372 -0.107 -179.5318 178.8937 -0.5311 0.6775 -179.9007 -179.8012 -0.3794 -61.0839 60.5283 179.7506 59.0982 -179.2897 -60.0673 178.8527 -59.5352 59.6872 -65.1786 56.8129 175.6597 58.4945 -179.5139 -60.6671 178.7595 -59.249 59.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 676 A 652 A 1036 676 2470.1434929988 42 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= 652 RedAO= T EigKep= 2.09D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 8.54D-07 NBFU= 650 Berny optimization. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00497 0.00649 0.01082 0.01317 0.01358 0.01472 0.01788 0.01926 0.01955 0.01983 0.02033 0.02059 0.02095 0.02137 0.02200 0.02276 0.02279 0.02280 0.02280 0.02282 0.02285 0.02358 0.02481 0.02626 0.02680 0.02858 0.03569 0.05196 0.05457 0.05542 0.05638 0.05678 0.05724 0.05759 0.05875 0.05894 0.07071 0.07916 0.11329 0.11803 0.13600 0.13871 0.15755 0.15885 0.15973 0.15992 0.15997 0.15998 0.15999 0.15999 0.16000 0.16001 0.16003 0.16071 0.16079 0.16136 0.21819 0.21999 0.22175 0.22508 0.22939 0.23105 0.23409 0.23689 0.24484 0.24696 0.24896 0.24999 0.25001 0.25007 0.25097 0.25845 0.27382 0.29028 0.31207 0.31683 0.34295 0.34587 0.34679 0.34753 0.34826 0.34856 0.34867 0.34874 0.34894 0.34941 0.35500 0.35730 0.35776 0.35801 0.35816 0.35845 0.36808 0.40642 0.41327 0.42095 0.42433 0.43532 0.43751 0.44427 0.44949 0.44976 0.45405 0.46184 0.46190 0.47325 0.48094 0.49040 0.49172 0.50056 0.51224 0.51634 0.57497 0.60004 0.60283 0.60984 0.69441 1.01122 1.01673 -5.13782031e-09 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 R42 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 A67 A68 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 D81 D82 D83 D84 3.16086 3.15982 2.53686 2.74903 2.53764 2.75188 2.29412 2.29500 2.68784 2.54017 1.92793 2.68713 2.54086 1.92807 2.64534 2.60914 1.90901 2.64528 2.60831 1.90903 2.64882 2.62979 2.62957 2.63227 2.04732 2.63227 2.04724 2.63099 2.04762 2.04762 2.85994 2.06359 2.06396 2.86934 2.06157 2.05904 2.06374 2.06377 2.06545 2.06178 2.06444 2.06663 2.02328 2.03014 2.18415 2.04946 2.04323 2.18022 2.04963 2.04323 2.24707 1.99080 2.04479 2.24650 1.99181 2.04485 2.11373 2.07866 2.08941 2.11227 2.08029 2.08932 2.10061 2.07252 2.10989 2.10076 2.07200 2.11025 2.09287 2.09031 2.09996 2.09281 2.09044 2.09990 2.20609 2.06620 2.01090 2.20460 2.06772 2.01087 2.17836 1.90849 2.19633 2.18198 1.90788 2.19332 1.86896 1.89210 1.89268 1.96111 1.95991 1.88697 1.93928 1.89640 1.80869 1.94871 1.95518 1.90986 1.93527 1.93601 1.91140 1.89586 1.89199 1.89225 1.93182 1.93214 1.91151 1.90466 1.89153 1.89126 0.00653 -3.13754 3.12895 1.00920 -1.03559 0.05802 -3.08819 1.39591 -0.75465 -2.78449 1.16011 -2.03812 -1.85674 1.22822 0.09865 -3.04387 3.11590 -0.02662 1.15676 -2.03996 -1.82764 1.25883 0.12499 -3.01485 3.10992 -0.02993 3.08645 -0.05430 -0.01885 3.12359 3.12492 -0.01918 -0.05392 3.08517 3.12496 -0.01824 -0.02368 3.11631 3.08259 -0.06366 -0.05177 3.08516 -0.07375 3.12325 3.12483 0.03864 -3.11069 0.05009 -0.02493 3.13585 -3.11222 0.04937 -0.02502 3.13657 -0.00263 -3.13439 3.11935 -0.01241 -0.00254 -3.13399 3.11861 -0.01284 0.01646 -3.13533 -3.13502 -0.00363 -1.05465 1.05348 3.14140 1.02101 3.12914 -1.06612 -3.13033 -1.02221 1.06572 -1.11223 1.00210 3.08646 1.00801 3.12234 -1.07648 -3.12606 -1.01174 1.07263 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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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0.00006 0.00013 0.00003 0.00003 0.00007 0.00007 -0.00004 0.00010 -0.00008 0.00006 -0.00006 -0.00012 -0.00003 -0.00009 -0.00009 0.00013 -0.00012 0.00010 0.00006 -0.00006 0.00000 -0.00012 -0.00003 -0.00002 0.00003 0.00004 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00004 -0.00001 -0.00006 0.00001 0.00005 -0.00001 0.00002 -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 -0.00002 -0.00003 0.00004 0.00002 0.00002 -0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00011 -0.00009 -0.00009 -0.00009 0.00001 0.00002 -0.00006 -0.00004 -0.00004 0.00010 0.00011 -0.00007 -0.00005 -0.00010 -0.00004 0.00007 0.00013 0.00001 0.00001 0.00008 0.00008 -0.00003 0.00004 -0.00011 -0.00004 -0.00010 -0.00016 -0.00006 -0.00012 -0.00003 0.00010 -0.00008 0.00006 0.00002 -0.00004 -0.00008 -0.00014 -0.00002 -0.00002 0.00008 0.00009 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00009 -0.00008 -0.00009 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 3.16085 3.15981 2.53688 2.74903 2.53765 2.75187 2.29411 2.29500 2.68784 2.54018 1.92793 2.68713 2.54087 1.92807 2.64536 2.60914 1.90901 2.64527 2.60830 1.90904 2.64882 2.62980 2.62958 2.63226 2.04732 2.63226 2.04724 2.63100 2.04762 2.04762 2.85994 2.06359 2.06396 2.86933 2.06157 2.05904 2.06374 2.06377 2.06546 2.06178 2.06444 2.06663 2.02327 2.03012 2.18413 2.04950 2.04323 2.18022 2.04963 2.04323 2.24711 1.99076 2.04478 2.24644 1.99182 2.04490 2.11372 2.07868 2.08941 2.11227 2.08029 2.08932 2.10060 2.07253 2.10989 2.10075 2.07201 2.11025 2.09287 2.09032 2.09995 2.09281 2.09044 2.09989 2.20607 2.06618 2.01094 2.20462 2.06774 2.01082 2.17833 1.90848 2.19637 2.18198 1.90790 2.19329 1.86897 1.89210 1.89267 1.96111 1.95990 1.88697 1.93926 1.89639 1.80871 1.94871 1.95520 1.90986 1.93528 1.93601 1.91140 1.89587 1.89198 1.89224 1.93183 1.93214 1.91152 1.90466 1.89152 1.89125 0.00651 -3.13742 3.12886 1.00910 -1.03568 0.05803 -3.08817 1.39585 -0.75469 -2.78452 1.16020 -2.03801 -1.85680 1.22817 0.09856 -3.04391 3.11597 -0.02649 1.15677 -2.03995 -1.82756 1.25891 0.12496 -3.01481 3.10981 -0.02996 3.08634 -0.05446 -0.01891 3.12348 3.12489 -0.01908 -0.05400 3.08522 3.12498 -0.01828 -0.02376 3.11617 3.08257 -0.06368 -0.05169 3.08525 -0.07371 3.12329 3.12485 0.03866 -3.11072 0.05007 -0.02494 3.13584 -3.11223 0.04935 -0.02503 3.13656 -0.00263 -3.13440 3.11935 -0.01242 -0.00255 -3.13401 3.11861 -0.01285 0.01647 -3.13531 -3.13500 -0.00360 -1.05466 1.05347 3.14139 1.02100 3.12913 -1.06613 -3.13034 -1.02220 1.06571 -1.11231 1.00202 3.08637 1.00790 3.12223 -1.07660 -3.12617 -1.01183 1.07252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000786 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.023731e-09 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 R42 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 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 31 18 20 32 12 13 14 15 25 16 26 16 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.6727 1.6721 1.3424 1.4547 1.3429 1.4562 1.214 1.2145 1.4223 1.3442 1.0202 1.422 1.3446 1.0203 1.3999 1.3807 1.0102 1.3998 1.3803 1.0102 1.4017 1.3916 1.3915 1.3929 1.0834 1.3929 1.0834 1.3923 1.0836 1.0836 1.5134 1.092 1.0922 1.5184 1.0909 1.0896 1.0921 1.0921 1.093 1.091 1.0925 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 19 20 11 11 17 12 12 18 17 17 19 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 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 3 4 7 7 7 8 8 8 9 9 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 31 31 20 32 32 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 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 115.9253 116.3187 125.1428 117.4255 117.0682 124.9175 117.4351 117.0685 128.7475 114.0646 117.1576 128.715 114.1225 117.1614 121.108 119.0986 119.7143 121.024 119.192 119.709 120.356 118.7469 120.8878 120.3646 118.717 120.9083 119.9126 119.7662 120.3188 119.909 119.7732 120.3152 126.3996 118.3846 115.2158 126.3143 118.4715 115.2141 124.8106 109.3485 125.8407 125.018 109.3136 125.6678 107.0837 108.4091 108.4428 112.3633 112.2944 108.1154 111.1123 108.6556 103.6305 111.6528 112.0238 109.4269 110.8827 110.9251 109.5151 108.625 108.4028 108.418 110.6852 110.7037 109.5213 109.129 108.3768 108.3612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 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 31 31 17 17 31 31 20 20 32 32 18 18 32 32 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 33 33 33 34 34 34 4 4 4 35 35 35 36 36 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 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 17 17 19 19 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 33 34 6 10 24 35 36 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 1 7 3 5 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 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 0.3743 -179.7675 179.2757 57.8227 -59.3348 3.3245 -176.9404 79.9797 -43.2381 -159.5394 66.4693 -116.7756 -106.3831 70.3719 5.6525 -174.4009 178.528 -1.5254 66.2775 -116.881 -104.7161 72.1254 7.1616 -172.7381 178.1851 -1.7147 176.8403 -3.1109 -1.0803 178.9686 179.0446 -1.099 -3.0894 176.767 179.0468 -1.0452 -1.3568 178.5513 176.6197 -3.6473 -2.9664 176.7667 -4.2254 178.9492 179.0393 2.2139 -178.2294 2.8702 -1.4283 179.6712 -178.3172 2.8286 -1.4335 179.7123 -0.1509 -179.5874 178.7257 -0.7108 -0.1457 -179.5646 178.6831 -0.7358 0.943 -179.6412 -179.6236 -0.2079 -60.4268 60.3598 179.9891 58.4997 179.2863 -61.0844 -179.3547 -58.5681 61.0612 -63.7258 57.4161 176.8412 57.755 178.8968 -61.678 -179.1102 -57.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481377744 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 0 352.30419999999975 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.256,-.149,-2.4784;.5541,-.4324,2.6237;-4.0112,-.5461,-.2959;.6601,4.0069,.7755;-2.5691,-2.0082,.6628;2.0274,2.6748,-.4515;-.0626,-1.802,-.3714;1.958,.0926,.3831;-1.9233,-.6013,-1.0537;.852,1.8748,1.3687;1.3066,-2.1792,-.2919;2.2869,-1.2652,.1185;1.6623,-3.497,-.5628;3.6148,-1.6716,.2069;2.9904,-3.9036,-.457;3.9691,-2.9875,-.0812;-.5695,-.9067,-1.2365;1.17,.5118,1.3887;-2.8153,-1.1372,-.1462;1.2542,2.8421,.4699;-5.0629,-1.0029,.5993;.9256,5.1222,-.1224;-6.3041,-.2007,.273;.0656,5.0359,-1.3708;.8911,-4.1915,-.8737;4.3599,-.9507,.5212;-.6909,-2.1591,.3486;2.2307,.7867,-.3132;3.2577,-4.9305,-.6767;5.005,-3.2954,-.0024;-2.2819,.0851,-1.7024;.2408,2.1672,2.1181;-4.7295,-.8523,1.6282;-5.2088,-2.0739,.4429;1.989,5.1287,-.3659;.6861,5.9987,.479;-6.1294,.8664,.4263;-6.6093,-.3587,-.7636;-7.1231,-.5135,.9256;.3123,4.1434,-1.9478;-.9946,5.0108,-1.1084;.2443,5.913,-1.999; 0.1908545 0.1740366 0.1154298 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= 660 657 660 660 660 MxSgAt= 42 MxSgA2= 42. 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= 652 RedAO= T EigKep= 2.32D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 9.27D-07 NBFU= 650 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= 660 655 659 659 660 MxSgAt= 42 MxSgA2= 42. 1 -1.07182789e+00 9.01595939e-01 -1.02672533e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 -0.009693393 -0.000373105 0.012480502 0.009449106 -0.001543055 -0.012753255 -0.001412434 0.010871298 0.007270739 0.001399159 0.009991502 -0.008767670 0.006028876 -0.008493298 -0.010568341 -0.005455185 -0.007140494 0.011455033 0.004092720 -0.001238352 -0.003688834 -0.004751140 -0.000900765 0.003506054 -0.000993301 0.004740445 0.002533292 0.000806762 0.004214651 -0.003493134 0.000084582 -0.003696903 -0.000521270 0.000263578 -0.003884283 0.001047688 0.005376289 -0.000816855 0.000931780 -0.005276290 -0.000976682 -0.000788479 0.002845790 -0.004388513 0.001079483 -0.002689579 -0.004589998 -0.000683576 0.001534346 0.000365779 -0.000608393 -0.001710713 0.000723153 0.000799179 -0.004067165 -0.002907478 0.002266780 0.003004098 -0.003821668 -0.002662449 0.008535656 0.003921913 -0.006315169 -0.009122564 0.005984641 0.005108422 0.001192553 0.003336405 0.000581632 0.001467091 0.001102564 0.003603517 0.001153724 0.000671246 0.000289296 -0.001162490 0.000583515 -0.000313335 0.002317317 0.001265575 -0.000857855 -0.002029073 0.001370081 0.000779134 0.000852555 -0.001265942 0.000258277 -0.000779499 -0.001349893 -0.000115222 0.000989274 0.002091178 0.000320576 -0.000795831 0.002171804 -0.000288985 -0.002006050 -0.001601052 -0.000154334 -0.000767453 -0.002147860 0.000988807 0.001059244 -0.002581127 -0.000619933 0.000356981 0.000555946 -0.001526577 -0.002217968 0.000251457 -0.000171275 -0.000075598 -0.000875759 0.002048125 0.001936255 0.000646234 -0.001534776 0.000601436 -0.002296629 -0.000518349 0.001499578 0.000938910 -0.001497322 -0.001841244 0.001091414 0.001100217 0.012753255 0.004008632 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1861.09960808076 -1861.09960853708 -0.000000456315 -1861.09960853763 -0.000000000550 -1861.09960854299 -0.000000005355 -1861.09960854345 -0.000000000462 -1861.09960854360 -0.000000000153 -1861.09960854350 0.000000000104 -1861.09960854368 -0.000000000179 -1861.09960854 8 1.855760615005e+03 -9.286993350890e+03 3.116894686689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414650868 LenY= 1414193216 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) PT86710.700S 2024-09-11T20:22:26.000 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 42 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 H -0.583200 -0.519023 -0.076094 -0.072876 -0.277478 -0.278515 -0.087344 -0.088441 -0.193156 -0.198332 0.344529 0.319302 -0.439182 -0.436793 -0.206265 -0.212565 0.156623 0.091660 0.117554 0.151861 0.010316 -0.132930 -0.461355 -0.388212 0.126620 0.125852 0.353202 0.356683 0.129400 0.129632 0.334659 0.333363 0.169430 0.164412 0.169229 0.159631 0.146266 0.146662 0.150205 0.176341 0.145011 0.143319 -0.00000 -88.79933 -88.79828 -19.18940 -19.18770 -19.13140 -19.13038 -14.38100 -14.37999 -14.36300 -14.36171 -10.35341 -10.35282 -10.30681 -10.30573 -10.24782 -10.24609 -10.23330 -10.23272 -10.19062 -10.19041 -10.18962 -10.18910 -10.18361 -10.17682 -7.88714 -7.88608 -5.85131 -5.85024 -5.84569 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2.79665 2.80862 2.81580 2.82777 2.82987 2.85051 2.85543 2.86609 2.88273 2.88685 2.89251 2.89738 2.91759 2.92810 2.94525 2.95919 2.96769 2.96903 3.01016 3.02666 3.03148 3.03445 3.05159 3.07802 3.09101 3.09428 3.10190 3.14027 3.14565 3.18269 3.19404 3.19891 3.20480 3.20696 3.25695 3.25978 3.33444 3.35062 3.35767 3.35867 3.36071 3.36763 3.37091 3.40934 3.43861 3.44193 3.49137 3.51374 3.53240 3.59146 3.62375 3.63838 3.66797 3.68017 3.77998 3.78960 3.79681 3.80093 3.80640 3.81567 3.84237 3.87129 3.89576 3.92461 3.92812 3.95491 3.98712 3.99125 4.03893 4.04833 4.07045 4.09509 4.11517 4.11601 4.17261 4.22204 4.24029 4.61519 4.62694 4.78696 4.79284 4.84635 4.86069 4.95650 4.99387 5.03066 5.04963 5.06981 5.11849 5.17587 5.27059 5.28066 5.39858 5.41348 5.70286 5.71316 5.87642 5.87960 8.07221 8.09029 17.40269 17.41414 17.44764 17.44949 17.59470 17.63258 23.61567 23.71235 23.75006 23.80905 23.82557 23.83974 23.85364 23.95366 23.95505 23.95862 23.96318 24.05548 24.08627 24.18417 35.56734 35.59158 35.63031 35.67086 49.89086 49.89680 50.01179 50.01577 189.26016 189.28140 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 42 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 H -0.556056 -0.507944 -0.089847 -0.085603 -0.272806 -0.279894 -0.064830 -0.060765 -0.202072 -0.211161 0.252150 0.260736 -0.412453 -0.421165 -0.192999 -0.205295 0.159964 0.109985 0.113239 0.147971 0.008418 -0.123333 -0.462025 -0.388085 0.128498 0.128223 0.350121 0.353544 0.131667 0.131801 0.338019 0.338198 0.172076 0.166101 0.171119 0.161405 0.147184 0.147604 0.151589 0.176497 0.145917 0.144306 -0.00000 -1.04010118e+00 8.37765260e-01 -7.73474067e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6437 2.1294 -0.1966 3.4003 -127.8322 -130.7193 -175.6792 -3.2193 0.1388 4.3647 16.9114 14.0243 -30.9356 -3.2193 0.1388 4.3647 -110.2873 97.4082 2.4574 27.9546 -35.3597 19.2418 -31.0923 28.2760 -22.3142 4.1009 -5296.7195 -4690.8354 -1852.3517 57.6715 -77.4327 31.5764 6.9913 -24.5667 -6.8082 -1879.0973 -1352.0068 -1224.9254 15.2816 -10.8786 54.5847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1861.0996085 7.083E-9 4.034E-6 9.07289,13.9949481,-23.0678381,1.0255319,2.7099044,-0.788456 C01 [X(C14H18N4O4S2)] 0.1520254 1.3226929 0.1304437 0.000003267 0.000000434 -0.000001479 -0.000003240 0.000000589 0.000002401 -0.000001582 0.000004124 0.000002561 -0.000001435 0.000007840 -0.000002663 -0.000000984 0.000007914 -0.000001603 0.000005204 0.000001228 -0.000005327 -0.000005219 -0.000004410 -0.000013756 -0.000006519 0.000001781 0.000005191 0.000001935 0.000009003 -0.000007169 -0.000008905 0.000003021 0.000004244 0.000002403 -0.000000138 0.000005459 0.000001330 0.000003072 -0.000000064 -0.000001642 -0.000005299 -0.000000992 0.000000261 -0.000006095 0.000000486 0.000006303 0.000005248 0.000002540 -0.000005935 0.000005126 -0.000003240 -0.000000909 -0.000002809 0.000008544 0.000003948 0.000000139 -0.000009139 0.000004407 -0.000014372 0.000004158 0.000001979 -0.000013638 0.000008949 0.000002791 0.000003189 -0.000006731 0.000000671 0.000001928 0.000007046 -0.000003534 -0.000003806 -0.000000527 0.000000018 -0.000004205 -0.000006283 0.000000364 -0.000000246 -0.000001163 0.000000159 -0.000000447 0.000000809 0.000001401 0.000001734 0.000003458 0.000002115 0.000000539 0.000000519 -0.000000246 -0.000000706 -0.000001745 0.000001082 -0.000000712 0.000001302 -0.000002360 -0.000001025 0.000000059 0.000003345 -0.000000556 0.000000636 -0.000000958 -0.000000073 -0.000000560 -0.000000946 0.000000448 -0.000000034 0.000000886 -0.000001318 0.000000301 -0.000001778 -0.000000814 0.000000953 0.000000278 0.000001074 -0.000001344 0.000000844 0.000001043 -0.000001551 0.000000318 0.000001371 -0.000001625 -0.000000079 -0.000000818 0.000003111 0.000000149 0.000000033 0.000001437 0.000000814 0.000000607 0.000002833 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1085,-.5068,2.4834;-.0715,-.7189,-2.6307;3.231,2.2873,.4411;-3.2811,2.2956,-.6953;3.2396,.2725,-.5968;-3.3321,.3407,.4561;1.2994,-1.3783,.3547;-1.4621,-1.4166,-.4292;1.7752,.7546,1.1254;-1.9155,.6662,-1.339;.5898,-2.6037,.2204;-.7459,-2.6242,-.2044;1.2587,-3.8019,.4515;-1.4056,-3.8411,-.3468;.5992,-5.0184,.2916;-.7372,-5.0377,-.0984;1.0235,-.4191,1.2551;-1.185,-.5265,-1.3982;2.7956,1.0337,.2381;-2.8897,1.0378,-.4346;4.3095,2.7343,-.4268;-4.2619,2.8686,.216;4.6272,4.1629,-.0414;-3.6011,3.3616,1.4911;2.2923,-3.7678,.7741;-2.4391,-3.838,-.6714;2.0047,-1.1639,-.3506;-2.1503,-1.1407,.2716;1.1273,-5.9455,.4806;-1.2581,-5.9801,-.2191;1.5424,1.4695,1.8001;-1.678,1.332,-2.0606;3.9765,2.6478,-1.4632;5.1636,2.0679,-.2878;-5.0262,2.1182,.4229;-4.7005,3.684,-.3584;3.7554,4.8061,-.1784;4.9453,4.224,1.0015;5.4366,4.5398,-.6719;-3.1561,2.5307,2.0407;-2.8258,4.0972,1.2649;-4.3502,3.8363,2.131; Gaussian 16 GINC-HAMILTON28 ALCAMI Optimization thiophanate CONF90 gas EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] 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 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1085,-.5068,2.4834;-.0715,-.7189,-2.6307;3.231,2.2873,.4411;-3.2811,2.2956,-.6953;3.2396,.2725,-.5968;-3.3321,.3407,.4561;1.2994,-1.3783,.3547;-1.4621,-1.4166,-.4292;1.7752,.7546,1.1254;-1.9155,.6662,-1.339;.5898,-2.6037,.2204;-.7459,-2.6242,-.2044;1.2587,-3.8019,.4515;-1.4056,-3.8411,-.3468;.5992,-5.0184,.2916;-.7372,-5.0377,-.0984;1.0235,-.4191,1.2551;-1.185,-.5265,-1.3982;2.7956,1.0337,.2381;-2.8897,1.0378,-.4346;4.3095,2.7343,-.4268;-4.2619,2.8686,.216;4.6272,4.1629,-.0414;-3.6011,3.3616,1.4911;2.2923,-3.7678,.7742;-2.4391,-3.838,-.6714;2.0047,-1.1639,-.3506;-2.1503,-1.1407,.2716;1.1273,-5.9455,.4806;-1.2581,-5.9801,-.2191;1.5424,1.4695,1.8001;-1.678,1.332,-2.0606;3.9765,2.6478,-1.4632;5.1636,2.0679,-.2878;-5.0262,2.1182,.4229;-4.7005,3.684,-.3584;3.7554,4.8061,-.1784;4.9453,4.224,1.0015;5.4366,4.5398,-.672;-3.1561,2.5307,2.0407;-2.8258,4.0972,1.2649;-4.3502,3.8363,2.131; Optimization thiophanate CONF90 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 42 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 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 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 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 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 R42 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 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 31 18 20 32 12 13 14 15 25 16 26 16 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.6727 1.6721 1.3424 1.4547 1.3429 1.4562 1.214 1.2145 1.4223 1.3442 1.0202 1.422 1.3446 1.0203 1.3999 1.3807 1.0102 1.3998 1.3803 1.0102 1.4017 1.3916 1.3915 1.3929 1.0834 1.3929 1.0834 1.3923 1.0836 1.0836 1.5134 1.092 1.0922 1.5184 1.0909 1.0896 1.0921 1.0921 1.093 1.091 1.0925 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 19 20 11 11 17 12 12 18 17 17 19 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 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 3 4 7 7 7 8 8 8 9 9 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 31 31 20 32 32 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 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 115.9253 116.3187 125.1428 117.4255 117.0682 124.9175 117.4351 117.0685 128.7475 114.0646 117.1576 128.715 114.1225 117.1614 121.108 119.0986 119.7143 121.024 119.192 119.709 120.356 118.7469 120.8878 120.3646 118.717 120.9083 119.9126 119.7662 120.3188 119.909 119.7732 120.3152 126.3996 118.3846 115.2158 126.3143 118.4715 115.2141 124.8106 109.3485 125.8407 125.018 109.3136 125.6678 107.0837 108.4091 108.4428 112.3633 112.2944 108.1154 111.1123 108.6556 103.6305 111.6528 112.0238 109.4269 110.8827 110.9251 109.5151 108.625 108.4028 108.418 110.6852 110.7037 109.5213 109.129 108.3768 108.3612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D81 D82 D83 D84 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 31 31 17 17 31 31 20 20 32 32 18 18 32 32 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 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 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 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 17 17 19 19 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 33 34 6 10 24 35 36 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 1 7 3 5 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 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 0.3743 -179.7675 179.2757 57.8227 -59.3348 3.3245 -176.9404 79.9797 -43.2381 -159.5394 66.4693 -116.7756 -106.3831 70.3719 5.6525 -174.4009 178.528 -1.5254 66.2775 -116.881 -104.7161 72.1254 7.1616 -172.7381 178.1851 -1.7147 176.8403 -3.1109 -1.0803 178.9686 179.0446 -1.099 -3.0894 176.767 179.0468 -1.0452 -1.3568 178.5513 176.6197 -3.6473 -2.9664 176.7667 -4.2254 178.9492 179.0393 2.2139 -178.2294 2.8702 -1.4283 179.6712 -178.3172 2.8286 -1.4335 179.7123 -0.1509 -179.5874 178.7257 -0.7108 -0.1457 -179.5646 178.6831 -0.7358 0.943 -179.6412 -179.6236 -0.2079 -60.4268 60.3598 179.9891 58.4997 179.2863 -61.0844 -179.3547 -58.5681 61.0612 -63.7258 57.4161 176.8412 57.755 178.8968 -61.678 -179.1102 -57.9683 61.4569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00236 0.00261 0.00276 0.00359 0.00403 0.00438 0.00487 0.00627 0.00754 0.00775 0.01053 0.01095 0.01357 0.01390 0.01551 0.01717 0.01758 0.01772 0.02051 0.02086 0.02469 0.02512 0.02677 0.02759 0.02874 0.03655 0.04359 0.04446 0.04493 0.04508 0.04585 0.04616 0.04678 0.05029 0.05985 0.06143 0.06182 0.07966 0.08034 0.09521 0.09637 0.10995 0.11401 0.11585 0.11595 0.12191 0.12192 0.12211 0.12449 0.12513 0.12520 0.13083 0.13190 0.13353 0.13529 0.16622 0.16724 0.18189 0.18220 0.18836 0.19239 0.19272 0.19870 0.20647 0.21174 0.22022 0.22619 0.22873 0.23205 0.23624 0.24078 0.24346 0.24886 0.25527 0.28154 0.28692 0.29506 0.29660 0.30568 0.30936 0.33085 0.33169 0.33434 0.33587 0.33620 0.33640 0.33691 0.33803 0.34187 0.34368 0.34458 0.35377 0.35503 0.35571 0.35805 0.35873 0.35887 0.36940 0.37558 0.38099 0.39007 0.40907 0.42127 0.42386 0.42506 0.43569 0.45331 0.46637 0.46648 0.46738 0.49695 0.49928 0.50548 0.52330 0.54510 0.55559 0.66528 0.67194 0.82693 0.83029 Angle between quadratic step and forces= 76.43 degrees. 1 2 0.00027580 0.00000003 0.00000002 0.00000000 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 R42 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 A67 A68 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 D81 D82 D83 D84 3.16086 3.15982 2.53686 2.74903 2.53764 2.75188 2.29412 2.29500 2.68784 2.54017 1.92793 2.68713 2.54086 1.92807 2.64534 2.60914 1.90901 2.64528 2.60831 1.90903 2.64882 2.62979 2.62957 2.63227 2.04732 2.63227 2.04724 2.63099 2.04762 2.04762 2.85994 2.06359 2.06396 2.86934 2.06157 2.05904 2.06374 2.06377 2.06545 2.06178 2.06444 2.06663 2.02328 2.03014 2.18415 2.04946 2.04323 2.18022 2.04963 2.04323 2.24707 1.99080 2.04479 2.24650 1.99181 2.04485 2.11373 2.07866 2.08941 2.11227 2.08029 2.08932 2.10061 2.07252 2.10989 2.10076 2.07200 2.11025 2.09287 2.09031 2.09996 2.09281 2.09044 2.09990 2.20609 2.06620 2.01090 2.20460 2.06772 2.01087 2.17836 1.90849 2.19633 2.18198 1.90788 2.19332 1.86896 1.89210 1.89268 1.96111 1.95991 1.88697 1.93928 1.89640 1.80869 1.94871 1.95518 1.90986 1.93527 1.93601 1.91140 1.89586 1.89199 1.89225 1.93182 1.93214 1.91151 1.90466 1.89153 1.89126 0.00653 -3.13754 3.12895 1.00920 -1.03559 0.05802 -3.08819 1.39591 -0.75465 -2.78449 1.16011 -2.03812 -1.85674 1.22822 0.09865 -3.04387 3.11590 -0.02662 1.15676 -2.03996 -1.82764 1.25883 0.12499 -3.01485 3.10992 -0.02993 3.08645 -0.05430 -0.01885 3.12359 3.12492 -0.01918 -0.05392 3.08517 3.12496 -0.01824 -0.02368 3.11631 3.08259 -0.06366 -0.05177 3.08516 -0.07375 3.12325 3.12483 0.03864 -3.11069 0.05009 -0.02493 3.13585 -3.11222 0.04937 -0.02502 3.13657 -0.00263 -3.13439 3.11935 -0.01241 -0.00254 -3.13399 3.11861 -0.01284 0.01646 -3.13533 -3.13502 -0.00363 -1.05465 1.05348 3.14140 1.02101 3.12914 -1.06612 -3.13033 -1.02221 1.06572 -1.11223 1.00210 3.08646 1.00801 3.12234 -1.07648 -3.12606 -1.01174 1.07263 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00004 0.00007 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00012 -0.00033 -0.00034 -0.00035 0.00003 0.00002 -0.00005 -0.00005 -0.00004 0.00021 0.00022 -0.00015 -0.00013 -0.00019 -0.00012 0.00017 0.00024 0.00008 0.00009 0.00018 0.00019 0.00002 0.00003 -0.00008 -0.00007 -0.00030 -0.00037 -0.00002 -0.00009 0.00019 0.00027 -0.00010 -0.00002 0.00004 0.00002 -0.00010 -0.00012 -0.00002 -0.00002 0.00013 0.00012 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00014 -0.00013 -0.00015 -0.00016 -0.00015 -0.00016 -0.00015 -0.00014 -0.00015 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00004 0.00007 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00012 -0.00033 -0.00034 -0.00035 0.00003 0.00002 -0.00005 -0.00005 -0.00004 0.00021 0.00022 -0.00015 -0.00013 -0.00019 -0.00012 0.00017 0.00024 0.00008 0.00009 0.00018 0.00019 0.00002 0.00003 -0.00008 -0.00007 -0.00030 -0.00037 -0.00002 -0.00009 0.00019 0.00027 -0.00010 -0.00002 0.00004 0.00002 -0.00010 -0.00012 -0.00002 -0.00002 0.00013 0.00012 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00014 -0.00013 -0.00015 -0.00016 -0.00015 -0.00016 -0.00015 -0.00014 -0.00015 3.16085 3.15980 2.53688 2.74904 2.53766 2.75189 2.29411 2.29499 2.68784 2.54018 1.92792 2.68714 2.54088 1.92807 2.64536 2.60913 1.90901 2.64529 2.60829 1.90904 2.64882 2.62979 2.62958 2.63226 2.04732 2.63226 2.04724 2.63100 2.04762 2.04762 2.85993 2.06359 2.06396 2.86932 2.06157 2.05904 2.06374 2.06377 2.06546 2.06178 2.06444 2.06663 2.02326 2.03012 2.18411 2.04953 2.04323 2.18019 2.04964 2.04324 2.24707 1.99077 2.04480 2.24648 1.99180 2.04489 2.11369 2.07870 2.08941 2.11225 2.08031 2.08932 2.10060 2.07253 2.10989 2.10075 2.07201 2.11025 2.09288 2.09033 2.09994 2.09281 2.09045 2.09988 2.20609 2.06619 2.01091 2.20461 2.06773 2.01085 2.17835 1.90849 2.19635 2.18198 1.90789 2.19331 1.86896 1.89210 1.89266 1.96112 1.95990 1.88698 1.93926 1.89638 1.80870 1.94872 1.95520 1.90985 1.93528 1.93602 1.91140 1.89587 1.89198 1.89224 1.93183 1.93214 1.91152 1.90466 1.89152 1.89124 0.00657 -3.13741 3.12862 1.00886 -1.03593 0.05805 -3.08817 1.39586 -0.75470 -2.78452 1.16032 -2.03790 -1.85688 1.22809 0.09846 -3.04399 3.11607 -0.02638 1.15684 -2.03987 -1.82746 1.25901 0.12501 -3.01482 3.10983 -0.02999 3.08614 -0.05466 -0.01888 3.12350 3.12511 -0.01891 -0.05402 3.08515 3.12499 -0.01822 -0.02379 3.11619 3.08258 -0.06368 -0.05164 3.08528 -0.07372 3.12328 3.12484 0.03865 -3.11071 0.05007 -0.02494 3.13584 -3.11223 0.04935 -0.02503 3.13656 -0.00263 -3.13441 3.11936 -0.01242 -0.00254 -3.13401 3.11861 -0.01285 0.01646 -3.13531 -3.13500 -0.00359 -1.05469 1.05345 3.14137 1.02098 3.12912 -1.06615 -3.13034 -1.02220 1.06571 -1.11237 1.00197 3.08631 1.00785 3.12219 -1.07665 -3.12621 -1.01188 1.07247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001276 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.527589e-09 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 R42 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 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 31 18 20 32 12 13 14 15 25 16 26 16 29 30 23 33 34 24 35 36 37 38 39 40 41 42 1.6727 1.6721 1.3424 1.4547 1.3429 1.4562 1.214 1.2145 1.4223 1.3442 1.0202 1.422 1.3446 1.0203 1.3999 1.3807 1.0102 1.3998 1.3803 1.0102 1.4017 1.3916 1.3915 1.3929 1.0834 1.3929 1.0834 1.3923 1.0836 1.0836 1.5134 1.092 1.0922 1.5184 1.0909 1.0896 1.0921 1.0921 1.093 1.091 1.0925 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 19 20 11 11 17 12 12 18 17 17 19 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 33 4 4 4 24 24 35 21 21 21 37 37 38 22 22 22 40 40 41 3 4 7 7 7 8 8 8 9 9 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 31 31 20 32 32 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 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 115.9253 116.3187 125.1428 117.4255 117.0682 124.9175 117.4351 117.0685 128.7475 114.0646 117.1576 128.715 114.1225 117.1614 121.108 119.0986 119.7143 121.024 119.192 119.709 120.356 118.7469 120.8878 120.3646 118.717 120.9083 119.9126 119.7662 120.3188 119.909 119.7732 120.3152 126.3996 118.3846 115.2158 126.3143 118.4715 115.2141 124.8106 109.3485 125.8407 125.018 109.3136 125.6678 107.0837 108.4091 108.4428 112.3633 112.2944 108.1154 111.1123 108.6556 103.6305 111.6528 112.0238 109.4269 110.8827 110.9251 109.5151 108.625 108.4028 108.418 110.6852 110.7037 109.5213 109.129 108.3768 108.3612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 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 31 31 17 17 31 31 20 20 32 32 18 18 32 32 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 33 33 33 34 34 34 4 4 4 35 35 35 36 36 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 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 17 17 19 19 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 33 34 6 10 24 35 36 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 1 7 3 5 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 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 0.3743 -179.7675 179.2757 57.8227 -59.3348 3.3245 -176.9404 79.9797 -43.2381 -159.5394 66.4693 -116.7756 -106.3831 70.3719 5.6525 -174.4009 178.528 -1.5254 66.2775 -116.881 -104.7161 72.1254 7.1616 -172.7381 178.1851 -1.7147 176.8403 -3.1109 -1.0803 178.9686 179.0446 -1.099 -3.0894 176.767 179.0468 -1.0452 -1.3568 178.5513 176.6197 -3.6473 -2.9664 176.7667 -4.2254 178.9492 179.0393 2.2139 -178.2294 2.8702 -1.4283 179.6712 -178.3172 2.8286 -1.4335 179.7123 -0.1509 -179.5874 178.7257 -0.7108 -0.1457 -179.5646 178.6831 -0.7358 0.943 -179.6412 -179.6236 -0.2079 -60.4268 60.3598 179.9891 58.4997 179.2863 -61.0844 -179.3547 -58.5681 61.0612 -63.7258 57.4161 176.8412 57.755 178.8968 -61.678 -179.1102 -57.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 676 A 652 A 652 1036 676 97 97 2453.2863024675 42 42 42 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 -0.0478618147 0.000000 5.118586 0.000000 4.809368 5.420257 0.000000 5.293681 4.809842 6.610557 0.000000 4.615712 4.010334 2.266421 6.828089 0.000000 3.901265 4.613261 6.845707 2.269333 6.655868 0.000000 2.696865 3.350623 4.144283 5.965033 2.719368 4.941274 0.000000 3.338152 2.695681 6.041589 4.142478 4.998669 2.714566 2.870841 0.000000 2.642647 4.437281 2.221864 5.590704 2.311493 5.167565 2.317278 4.196518 0.000000 4.387651 2.643314 5.681828 2.221357 5.223108 2.309732 4.169414 2.317534 4.438706 0.000000 3.163222 3.481086 5.562907 6.310745 3.995183 4.909816 1.422345 2.457906 3.674559 4.404512 0.000000 3.480509 3.157844 6.352548 5.556407 4.942554 3.989471 2.459252 1.421969 4.420475 3.671797 1.401698 0.000000 4.105609 4.557835 6.400659 7.687970 4.650135 6.183588 2.425876 3.723968 4.634990 5.765821 1.391626 2.415604 0.000000 4.561804 4.091966 7.724996 6.426417 6.209813 4.673751 3.724815 2.426613 5.779729 4.643280 2.415439 1.391509 2.781509 0.000000 5.065563 5.241681 7.766698 8.338237 5.979501 6.648517 3.707361 4.212100 5.950307 6.426262 2.415817 2.790568 1.392939 2.410943 0.000000 5.252669 5.050495 8.348217 7.784979 6.652908 5.997405 4.212371 3.707782 6.431239 5.954963 2.790523 2.415819 2.410988 1.392937 1.392258 0.000000 1.672654 4.048252 3.586140 5.450158 2.969705 4.493034 1.344201 3.163870 1.399856 4.067571 2.455809 3.181699 3.484875 4.491810 4.718230 5.124768 0.000000 4.028159 1.672105 5.549928 3.584971 4.567060 2.966524 3.157645 1.344568 4.095452 1.399821 3.175589 2.453289 4.485680 3.484374 5.120179 4.716045 3.453901 0.000000 3.980956 4.418330 1.342449 6.276138 1.213994 6.170581 2.840785 4.957491 1.380696 4.981611 4.253979 5.110585 5.078488 6.461859 6.438567 7.032478 2.507056 4.577884 0.000000 4.316891 3.981327 6.308033 1.342859 6.179046 1.214464 4.899935 2.839393 4.926978 1.380260 5.079004 4.249673 6.435618 5.100427 7.026937 6.454339 4.504592 2.506289 5.724945 0.000000 6.204229 5.997870 1.454722 7.608042 2.689600 8.056222 5.156051 7.109181 3.570867 6.622672 6.538238 7.370184 7.266408 8.712291 8.624748 9.272553 4.854969 6.462674 2.371917 7.396408 0.000000 5.812445 6.207469 7.518755 1.456232 7.979502 2.704118 6.998797 5.159250 6.460789 3.574094 7.313296 6.535314 8.661848 7.314067 9.265037 8.662121 6.310652 4.857899 7.292082 2.378632 8.596483 0.000000 7.113891 7.253546 2.387501 8.152078 4.167632 8.843489 6.475820 8.268019 4.594754 7.531135 7.883876 8.658027 8.661881 10.027548 10.031542 10.650388 5.971833 7.590358 3.636583 8.150161 1.513416 8.986501 0.000000 5.305336 6.789475 6.995305 2.453365 7.790823 3.204531 6.911766 5.576155 5.986164 4.256263 7.400142 6.845190 8.718569 7.750905 9.450145 9.015340 5.977989 5.413161 6.921414 3.100679 8.163917 1.518389 8.408095 0.000000 4.395459 5.145524 6.136463 8.365892 4.370466 6.972490 2.621371 4.590429 4.565457 6.467711 2.135551 3.390548 1.083396 3.864735 2.159502 3.398790 3.613151 5.226602 4.857516 7.169991 6.912921 9.344042 8.307405 9.277628 0.000000 5.146085 4.378704 8.420646 6.191234 7.010682 4.419375 4.591257 2.622366 6.487027 4.583395 3.390166 2.135088 3.864680 1.083352 3.398844 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0.1908545 0.1740366 0.1154298 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= 652 RedAO= T EigKep= 2.32D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 9.27D-07 NBFU= 650 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= 660 656 659 659 660 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.09960854365 -1861.09960854 1 1.855760614372e+03 -9.286993352683e+03 3.116894689114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414650868 LenY= 1414193216 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13014 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= 740000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.55% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 2.86D+02 5.91D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 7.48D+01 1.50D+00. 126 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 6.88D-01 6.72D-02. 126 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 3.60D-03 7.63D-03. 126 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 1.03D-05 2.92D-04. 116 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 1.87D-08 1.31D-05. 47 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 2.62D-11 5.31D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 3.43D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 796 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.99 Bohr**3. 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2.05538 2.08150 2.08261 2.09100 2.10694 2.13764 2.15678 2.15889 2.17045 2.18143 2.19670 2.20250 2.20746 2.22796 2.23471 2.25249 2.26067 2.27188 2.29731 2.30161 2.31624 2.32018 2.32994 2.33707 2.35521 2.35801 2.39729 2.42070 2.43920 2.44404 2.44841 2.47690 2.48013 2.48499 2.48874 2.49411 2.52013 2.53381 2.56443 2.57030 2.57411 2.57972 2.60403 2.60958 2.61324 2.61594 2.62191 2.63263 2.63867 2.64948 2.67051 2.67369 2.68004 2.69359 2.69981 2.70426 2.70808 2.71426 2.73301 2.73550 2.74390 2.75808 2.76298 2.76454 2.77409 2.78420 2.79665 2.80862 2.81580 2.82777 2.82987 2.85051 2.85543 2.86609 2.88273 2.88685 2.89251 2.89738 2.91759 2.92810 2.94525 2.95919 2.96769 2.96903 3.01016 3.02666 3.03148 3.03445 3.05159 3.07802 3.09101 3.09428 3.10190 3.14027 3.14565 3.18269 3.19404 3.19891 3.20480 3.20696 3.25695 3.25978 3.33444 3.35062 3.35767 3.35867 3.36071 3.36763 3.37091 3.40934 3.43861 3.44193 3.49137 3.51374 3.53240 3.59146 3.62375 3.63838 3.66797 3.68017 3.77998 3.78960 3.79681 3.80093 3.80640 3.81567 3.84237 3.87129 3.89576 3.92461 3.92812 3.95491 3.98712 3.99125 4.03893 4.04833 4.07045 4.09509 4.11517 4.11601 4.17261 4.22204 4.24029 4.61519 4.62694 4.78696 4.79284 4.84635 4.86069 4.95650 4.99387 5.03066 5.04963 5.06981 5.11849 5.17587 5.27059 5.28066 5.39858 5.41348 5.70286 5.71316 5.87642 5.87960 8.07221 8.09029 17.40269 17.41414 17.44764 17.44949 17.59470 17.63258 23.61567 23.71235 23.75006 23.80905 23.82557 23.83974 23.85364 23.95366 23.95505 23.95862 23.96318 24.05548 24.08627 24.18417 35.56734 35.59158 35.63031 35.67086 49.89086 49.89680 50.01179 50.01577 189.26016 189.28140 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 42 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 H -0.556056 -0.507945 -0.089847 -0.085603 -0.272806 -0.279894 -0.064830 -0.060765 -0.202072 -0.211161 0.252150 0.260736 -0.412453 -0.421165 -0.192999 -0.205295 0.159964 0.109985 0.113239 0.147971 0.008418 -0.123333 -0.462025 -0.388085 0.128498 0.128223 0.350121 0.353544 0.131667 0.131801 0.338019 0.338198 0.172076 0.166101 0.171119 0.161405 0.147184 0.147604 0.151589 0.176497 0.145917 0.144306 -0.00000 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 -0.556056 -0.507945 -0.089847 -0.085603 -0.272806 -0.279894 0.285291 0.292779 0.135948 0.127038 0.252150 0.260736 -0.283954 -0.292942 -0.061332 -0.073495 0.159964 0.109985 0.113239 0.147971 0.346595 0.209191 -0.015648 0.078634 -0.00000 -1.04010087e+00 8.37765288e-01 -7.73479271e-02 2.80294987e+02 -2.54999105e+01 2.79988185e+02 -1.65266384e+01 -1.63402201e+01 2.22680151e+02 -3.3914 -1.4496 -0.0013 -0.0006 0.0012 2.0611 12.6579 18.5528 20.7451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6497 18.5407 20.7369 41.4549 52.7836 59.8919 68.0248 79.5812 85.0528 90.0158 102.5813 111.9095 127.6884 141.7150 149.1335 162.1951 170.4790 196.7872 227.0798 263.0921 264.6129 277.7219 306.2525 325.4078 350.1481 364.8102 379.9926 398.2242 438.0622 454.0351 492.9200 511.0070 534.3191 570.0043 587.6100 595.5450 624.4101 634.0728 647.4928 669.0332 672.4378 679.2224 724.1099 727.5824 751.8387 771.0993 776.6808 777.6188 790.4592 801.3940 825.1948 827.0894 867.9105 886.4371 889.8414 952.0321 961.0081 972.5694 995.8283 1000.9494 1017.1071 1050.8208 1058.1726 1062.1095 1115.4308 1134.7980 1136.7360 1177.6061 1179.2834 1186.2033 1191.3480 1198.6830 1234.3838 1243.2823 1256.8649 1288.3491 1301.9740 1303.9268 1324.8130 1331.4125 1366.6690 1382.5000 1400.1902 1404.4405 1424.1087 1432.8039 1480.3596 1485.9261 1486.5500 1497.5440 1500.9293 1508.0527 1518.4171 1532.4325 1535.8654 1542.4487 1574.0002 1575.0046 1625.5801 1643.6755 1766.4713 1770.2838 3034.7208 3036.9132 3054.6935 3071.5684 3091.8052 3100.5272 3106.5147 3111.9441 3118.6132 3134.6817 3170.6772 3181.4978 3190.5649 3197.8406 3425.5446 3427.8995 3614.9613 3615.0607 5.0822 6.7457 5.6341 3.4574 3.7328 4.5136 4.8393 5.5474 3.5960 5.8929 6.3098 5.4109 4.9518 4.7111 5.5090 4.5557 6.0991 3.8766 1.7036 2.8957 1.4953 3.8492 5.2203 3.8622 6.4403 8.1566 6.9186 4.3541 3.8002 3.9625 4.3707 4.5552 5.0001 5.4907 1.9316 1.6783 1.2962 1.4505 5.1809 1.7677 1.6831 4.3467 5.2841 4.3264 6.9284 1.6766 6.9795 8.4075 3.4389 3.3697 1.1272 1.3259 2.7815 2.7216 1.8244 3.5635 1.8570 2.4106 4.2078 1.3222 4.9193 5.7196 4.8944 2.0698 1.9983 1.7194 2.1859 1.5526 2.1679 2.1530 1.1237 1.8051 4.5589 4.5222 2.6938 2.8144 1.6283 1.0908 7.0934 1.1277 2.9020 2.1034 1.3709 1.4764 1.3225 1.4157 2.2058 1.0376 1.0415 1.0806 1.0491 1.0694 1.1301 2.6609 1.9085 1.8223 2.0398 2.1311 5.7824 6.2013 8.3725 8.8431 1.0356 1.0349 1.0581 1.0609 1.1075 1.0992 1.1009 1.1042 1.1062 1.1081 1.0863 1.0901 1.0939 1.0981 1.0776 1.0779 1.0781 1.0781 0.0005 0.0014 0.0014 0.0035 0.0061 0.0095 0.0132 0.0207 0.0153 0.0281 0.0391 0.0399 0.0476 0.0557 0.0722 0.0706 0.1044 0.0885 0.0518 0.1181 0.0617 0.1749 0.2885 0.2410 0.4652 0.6396 0.5886 0.4068 0.4297 0.4813 0.6257 0.7008 0.8411 1.0511 0.3930 0.3507 0.2978 0.3436 1.2797 0.4662 0.4484 1.1815 1.6324 1.3494 2.3074 0.5874 2.4806 2.9954 1.2660 1.2751 0.4522 0.5344 1.2345 1.2600 0.8511 1.9030 1.0105 1.3434 2.4585 0.7805 2.9984 3.7211 3.2289 1.3757 1.4649 1.3046 1.6641 1.2685 1.7764 1.7849 0.9397 1.5281 4.0927 4.1185 2.5072 2.7524 1.6262 1.0927 7.3353 1.1778 3.1935 2.3687 1.5836 1.7158 1.5803 1.7123 2.8481 1.3498 1.3560 1.4279 1.3925 1.4330 1.5351 3.6817 2.6525 2.5545 2.9775 3.1148 9.0027 9.8711 15.3928 16.3282 5.6192 5.6234 5.8173 5.8971 6.2377 6.2259 6.2593 6.3003 6.3390 6.4155 6.4342 6.5008 6.5611 6.6160 7.4498 7.4625 8.3011 8.3013 0.2754 0.5939 2.6889 0.2879 0.6896 0.3912 0.9830 0.6261 0.4384 1.0375 0.4157 0.4723 6.1734 10.9598 0.2956 3.1996 0.6047 2.5458 12.6275 2.9423 1.6659 0.4334 15.0298 4.9602 3.2993 6.5313 17.3567 17.3273 9.6500 6.3869 0.7092 1.2153 14.7388 7.5776 121.3166 9.4040 124.1426 14.2129 9.1081 24.6738 43.0138 25.3435 1.4327 10.3400 19.9952 23.3318 24.0424 38.7820 0.6246 3.5254 0.0268 0.4779 4.4376 20.2499 7.9390 0.3041 4.4753 4.1578 2.2188 0.0867 0.7493 226.3624 265.2204 7.9054 77.0838 18.0475 3.1482 5.9567 87.6380 430.4295 5.0091 30.9573 149.2760 452.6758 113.0431 3.4783 10.3382 1.1862 24.1707 24.1568 233.5441 499.7743 43.8675 131.9722 18.1395 2.0939 0.4749 7.9067 12.7372 2.8194 5.0692 3.5057 58.2090 4.9274 206.2944 898.8525 200.3603 479.1694 18.4761 4.0916 220.6884 320.8519 14.7999 16.3876 13.2579 23.9966 0.6003 29.6459 21.3725 3.2979 32.0857 21.3204 0.3164 8.0003 8.9672 9.5757 205.5698 296.8569 66.2428 57.1449 0.07 0.00 -0.02 0.02 -0.06 0.02 0.07 0.12 0.01 -0.15 -0.07 -0.01 0.03 0.07 -0.01 -0.08 -0.02 0.01 0.03 -0.00 -0.02 0.02 -0.02 0.03 0.06 0.05 -0.02 -0.04 -0.05 0.02 0.03 -0.01 -0.01 0.02 -0.02 0.01 0.03 -0.01 -0.03 0.02 -0.02 0.03 0.02 -0.01 -0.02 0.02 -0.02 0.01 0.05 0.01 -0.02 0.00 -0.04 0.03 0.05 0.08 -0.01 -0.08 -0.05 0.01 0.06 0.16 0.02 -0.21 -0.08 -0.04 0.09 0.23 0.05 -0.21 -0.16 -0.04 0.03 -0.00 -0.05 0.02 -0.03 0.05 0.02 0.01 -0.02 -0.00 -0.02 0.02 0.02 -0.01 -0.03 0.02 -0.03 0.03 0.07 0.06 -0.02 -0.05 -0.07 0.02 0.09 0.14 0.02 0.01 0.17 0.01 -0.21 -0.02 -0.04 -0.26 -0.08 -0.06 0.15 0.22 0.06 0.07 0.25 0.05 0.09 0.26 0.06 -0.16 -0.16 -0.02 -0.21 -0.21 -0.03 -0.26 -0.17 -0.06 0.02 0.22 0.12 -0.16 -0.01 -0.05 0.01 -0.00 0.08 -0.04 -0.03 -0.10 0.01 -0.12 -0.09 0.12 -0.02 0.07 0.01 0.01 -0.04 0.03 -0.01 0.06 0.01 0.07 0.06 -0.04 -0.01 -0.03 0.01 0.01 -0.03 0.01 -0.01 0.03 0.01 0.02 -0.06 0.00 -0.03 0.04 -0.00 0.00 -0.05 -0.00 -0.02 0.01 0.02 0.09 0.04 -0.05 -0.01 -0.00 0.01 -0.03 0.01 0.02 -0.02 -0.01 0.02 -0.10 0.04 0.00 -0.05 -0.12 0.03 -0.04 0.15 0.13 -0.13 -0.20 0.01 0.04 -0.11 0.00 -0.05 0.09 -0.01 -0.07 -0.09 0.09 -0.00 0.10 -0.01 0.01 -0.08 -0.01 -0.03 0.02 0.01 0.13 0.14 -0.11 -0.01 -0.09 0.03 -0.23 0.05 -0.00 -0.08 -0.09 0.02 -0.02 -0.01 -0.09 -0.04 -0.17 0.04 -0.06 0.28 0.01 0.09 0.13 0.03 -0.11 0.12 0.21 -0.15 -0.14 0.10 -0.16 -0.30 0.16 -0.15 -0.22 -0.00 0.10 0.07 0.16 0.02 0.08 -0.04 -0.00 -0.04 0.02 -0.02 -0.02 -0.03 0.05 0.01 0.01 -0.02 -0.03 -0.01 0.08 0.05 0.08 -0.00 0.02 -0.01 0.09 0.05 0.11 0.01 0.05 -0.02 0.03 0.02 0.02 -0.01 0.00 -0.08 0.02 0.00 0.01 -0.07 -0.03 -0.10 -0.04 -0.03 -0.05 -0.08 -0.05 -0.01 0.09 0.06 0.12 0.01 0.05 -0.03 0.04 0.01 0.05 -0.01 -0.00 -0.07 -0.06 -0.10 -0.07 -0.05 -0.08 -0.11 -0.16 -0.20 -0.13 -0.14 -0.04 -0.12 0.05 0.01 0.04 -0.10 -0.04 -0.02 0.07 0.04 0.04 -0.01 0.00 -0.14 -0.04 -0.05 -0.06 -0.12 -0.08 -0.01 0.08 0.05 0.13 0.01 0.06 -0.15 -0.01 -0.08 0.02 -0.08 -0.09 -0.08 -0.02 -0.13 -0.08 -0.03 -0.11 -0.20 -0.14 -0.21 -0.03 -0.21 -0.22 -0.13 -0.21 -0.25 -0.12 -0.16 -0.01 -0.11 -0.18 0.02 -0.19 -0.17 -0.09 0.01 0.06 0.02 0.07 0.03 0.01 -0.02 -0.05 -0.04 0.06 0.02 0.01 -0.03 -0.12 -0.13 -0.04 0.00 -0.07 -0.01 0.00 -0.02 0.00 0.00 -0.04 -0.01 -0.02 -0.03 0.05 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 0.06 -0.01 -0.02 0.04 -0.04 -0.04 0.11 -0.03 -0.04 0.10 -0.00 0.01 -0.02 0.04 0.02 -0.02 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thiophanate CONF90 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 42 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 676 A 652 A 652 1036 676 97 97 2453.2863024675 42 42 42 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 -0.0478618147 0.000000 5.118586 0.000000 4.809368 5.420257 0.000000 5.293681 4.809842 6.610557 0.000000 4.615712 4.010334 2.266421 6.828089 0.000000 3.901265 4.613261 6.845707 2.269333 6.655868 0.000000 2.696865 3.350623 4.144283 5.965033 2.719368 4.941274 0.000000 3.338152 2.695681 6.041589 4.142478 4.998669 2.714566 2.870841 0.000000 2.642647 4.437281 2.221864 5.590704 2.311493 5.167565 2.317278 4.196518 0.000000 4.387651 2.643314 5.681828 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0.000000 5.483128 6.779067 6.374885 2.700974 7.408314 3.875755 6.915676 5.927151 5.688676 4.402338 7.593321 7.187643 8.929738 8.223808 9.786319 9.469281 5.934176 5.582327 6.483712 3.500298 7.458666 2.161442 7.566905 1.092454 9.396499 8.177203 7.322741 5.373872 10.821165 10.305908 5.125663 4.474644 7.470890 8.388054 3.076892 2.514062 6.774748 7.776601 8.497851 1.779048 0.000000 6.080997 7.856850 7.920254 3.391808 8.817431 4.007585 7.890845 6.518318 6.930264 5.293210 8.338297 7.757808 9.624068 8.587938 10.309514 9.837293 6.910353 6.442609 7.905670 4.067759 9.096582 2.147381 9.242333 1.093611 10.187592 8.390541 8.458445 5.750421 11.331844 10.556786 6.358821 5.566096 9.146859 9.974526 2.515218 2.518517 8.483784 9.371945 10.204537 1.771638 1.772606 0.000000 C14H18N4O4S2 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 0 352.30419999999975 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0.1908545 0.1740366 0.1154298 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= 652 RedAO= T EigKep= 2.32D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 9.27D-07 NBFU= 650 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= 661 661 661 661 661 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.09960854360 -1861.09960854 1 1.855760615340e+03 -9.286993352495e+03 3.116894687958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414650868 LenY= 1414193216 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.41134 0.41317 0.42106 0.42473 0.42706 0.42875 0.43100 0.44341 0.45175 0.45561 0.46784 0.47205 0.47457 0.48307 0.48943 0.49641 0.50704 0.51204 0.51280 0.52126 0.52786 0.53151 0.54345 0.54568 0.55947 0.56399 0.56707 0.57001 0.57438 0.57782 0.58563 0.58751 0.59712 0.60145 0.60875 0.61949 0.62188 0.63067 0.63284 0.63632 0.64167 0.64635 0.64948 0.65702 0.65826 0.66415 0.67588 0.67721 0.68507 0.68893 0.69103 0.69329 0.69521 0.70158 0.70433 0.71154 0.71396 0.72393 0.72760 0.73363 0.73970 0.74073 0.74494 0.75293 0.75882 0.76582 0.77568 0.78184 0.80085 0.80344 0.81303 0.81643 0.82534 0.83757 0.83792 0.84125 0.84974 0.86270 0.86729 0.87748 0.88726 0.89007 0.89669 0.90256 0.91110 0.91844 0.92247 0.92596 0.92933 0.93744 0.94238 0.94485 0.95655 0.96991 0.97656 0.97828 0.98800 0.99278 0.99604 0.99898 1.01261 1.01725 1.02742 1.02859 1.04213 1.04413 1.05131 1.06509 1.07178 1.07705 1.08059 1.08401 1.09517 1.09715 1.11755 1.12040 1.12570 1.13011 1.13983 1.14829 1.15889 1.16690 1.16935 1.19167 1.19514 1.21561 1.21966 1.22677 1.23107 1.23368 1.24144 1.24425 1.26434 1.27427 1.27928 1.29782 1.30792 1.32039 1.32712 1.32935 1.33922 1.35247 1.36174 1.37904 1.39720 1.40982 1.42304 1.43508 1.44025 1.44384 1.46432 1.46895 1.48981 1.49168 1.50370 1.51086 1.51936 1.52524 1.53331 1.53505 1.54546 1.55052 1.55572 1.56168 1.56289 1.57014 1.57398 1.58768 1.60074 1.60995 1.62012 1.63037 1.63150 1.63494 1.63793 1.64279 1.65604 1.66110 1.67257 1.67739 1.68001 1.68818 1.69795 1.71463 1.71699 1.71885 1.73634 1.73726 1.74193 1.74812 1.76318 1.77282 1.78882 1.79426 1.79836 1.80415 1.81529 1.82303 1.83061 1.83477 1.84899 1.85491 1.86086 1.86939 1.87915 1.88256 1.89190 1.90278 1.90637 1.91239 1.92006 1.92992 1.94770 1.95619 1.95959 1.96495 1.97157 1.98133 2.00997 2.02229 2.02949 2.03435 2.03828 2.04316 2.05538 2.08150 2.08261 2.09100 2.10694 2.13764 2.15678 2.15889 2.17045 2.18143 2.19670 2.20250 2.20746 2.22796 2.23471 2.25249 2.26067 2.27188 2.29731 2.30161 2.31624 2.32018 2.32994 2.33707 2.35521 2.35801 2.39729 2.42070 2.43920 2.44404 2.44841 2.47690 2.48013 2.48499 2.48874 2.49411 2.52013 2.53381 2.56443 2.57030 2.57411 2.57972 2.60403 2.60958 2.61324 2.61594 2.62191 2.63263 2.63867 2.64948 2.67051 2.67369 2.68004 2.69359 2.69981 2.70426 2.70808 2.71426 2.73301 2.73550 2.74390 2.75808 2.76298 2.76454 2.77409 2.78420 2.79665 2.80862 2.81580 2.82777 2.82987 2.85051 2.85543 2.86609 2.88273 2.88685 2.89251 2.89738 2.91759 2.92810 2.94525 2.95919 2.96769 2.96903 3.01016 3.02666 3.03148 3.03445 3.05159 3.07802 3.09101 3.09428 3.10190 3.14027 3.14565 3.18269 3.19404 3.19891 3.20480 3.20696 3.25695 3.25978 3.33444 3.35062 3.35767 3.35867 3.36071 3.36763 3.37091 3.40934 3.43861 3.44193 3.49137 3.51374 3.53240 3.59146 3.62375 3.63838 3.66797 3.68017 3.77998 3.78960 3.79681 3.80093 3.80640 3.81567 3.84237 3.87129 3.89576 3.92461 3.92812 3.95491 3.98712 3.99125 4.03893 4.04833 4.07045 4.09509 4.11517 4.11601 4.17261 4.22204 4.24029 4.61519 4.62694 4.78696 4.79284 4.84635 4.86069 4.95650 4.99387 5.03066 5.04963 5.06981 5.11849 5.17587 5.27059 5.28066 5.39858 5.41348 5.70286 5.71316 5.87642 5.87960 8.07221 8.09029 17.40269 17.41414 17.44764 17.44949 17.59470 17.63258 23.61567 23.71235 23.75006 23.80905 23.82557 23.83974 23.85364 23.95366 23.95505 23.95862 23.96318 24.05548 24.08627 24.18417 35.56734 35.59158 35.63031 35.67086 49.89086 49.89680 50.01179 50.01577 189.26016 189.28140 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 42 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 H -0.556056 -0.507944 -0.089847 -0.085603 -0.272806 -0.279893 -0.064830 -0.060765 -0.202072 -0.211161 0.252150 0.260736 -0.412453 -0.421164 -0.192999 -0.205295 0.159964 0.109984 0.113239 0.147971 0.008418 -0.123333 -0.462025 -0.388085 0.128498 0.128223 0.350121 0.353544 0.131667 0.131801 0.338019 0.338198 0.172076 0.166101 0.171119 0.161405 0.147184 0.147604 0.151589 0.176497 0.145917 0.144306 -0.00000 -2.6437 2.1294 -0.1966 3.4003 -127.8322 -130.7193 -175.6792 -3.2193 0.1388 4.3647 16.9114 14.0243 -30.9356 -3.2193 0.1388 4.3647 -110.2873 97.4082 2.4574 27.9546 -35.3597 19.2417 -31.0923 28.2760 -22.3142 4.1009 -5296.7195 -4690.8354 -1852.3516 57.6715 -77.4326 31.5764 6.9912 -24.5666 -6.8083 -1879.0972 -1352.0068 -1224.9254 15.2816 -10.8786 54.5847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction thiophanate CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1861.0996085 RMSD=8.461e-09 Dipole=0.1520257,1.3226928,0.1304434 Quadrupole=9.0728868,13.9949477,-23.0678345,1.0255353,2.7099024,-0.7884509 PG=C01 [X(C14H18N4O4S2)] 0 -0.1085088747 -0.5067559215 2.4833998781 0 -0.0715181817 -0.7188878532 -2.630654369 0 3.2310061155 2.2872700804 0.4410776989 0 -3.2811397941 2.2956277352 -0.6952967506 0 3.2395965711 0.2724866731 -0.5968228472 0 -3.3321092522 0.3407347844 0.4560789501 0 1.2993911319 -1.3783116864 0.3547170951 0 -1.4620762365 -1.4165600425 -0.4292229584 0 1.7751833836 0.7546344085 1.1253928822 0 -1.9155075337 0.6661608195 -1.3389693826 0 0.589787558 -2.603658435 0.2203585897 0 -0.7458584373 -2.6242289544 -0.2043565421 0 1.2586617898 -3.8019162175 0.4514587003 0 -1.4055667462 -3.8411125187 -0.3467519919 0 0.5992155214 -5.0184071972 0.2915835274 0 -0.7371627897 -5.0377083149 -0.0984206635 0 1.0235128162 -0.419143418 1.2551405856 0 -1.1850485601 -0.526491742 -1.3981898108 0 2.7955589233 1.0337301598 0.2381151457 0 -2.8897241886 1.0378130878 -0.4345947158 0 4.3095003186 2.734266096 -0.4268277725 0 -4.2618605763 2.868616569 0.2160119001 0 4.6272220783 4.1628838237 -0.0414303626 0 -3.6010952541 3.3615536141 1.4911229685 0 2.292322113 -3.7678195002 0.7741498673 0 -2.4391105022 -3.8380334466 -0.6714497783 0 2.0046613461 -1.1639446873 -0.350607843 0 -2.1503321637 -1.1407243502 0.2716423285 0 1.127315115 -5.9454933158 0.4805710328 0 -1.2581286472 -5.9801080754 -0.2191218434 0 1.5424374118 1.4695333918 1.8001226498 0 -1.6780354695 1.3320181508 -2.0606206215 0 3.9764873977 2.6477662147 -1.4632134565 0 5.1636122618 2.0678785034 -0.2878280343 0 -5.0262320636 2.1182250339 0.4228655099 0 -4.7005300329 3.6839803046 -0.3584192247 0 3.755368113 4.8061203014 -0.1784072355 0 4.9453229632 4.2239714034 1.0015260328 0 5.4365587274 4.5397756022 -0.6719498727 0 -3.1561358337 2.5306600864 2.0406757093 0 -2.8257833826 4.0971902068 1.2648776669 0 -4.3502368526 3.8362913345 2.1309633283 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1085,-.5068,2.4834;-.0715,-.7189,-2.6307;3.231,2.2873,.4411;-3.2811,2.2956,-.6953;3.2396,.2725,-.5968;-3.3321,.3407,.4561;1.2994,-1.3783,.3547;-1.4621,-1.4166,-.4292;1.7752,.7546,1.1254;-1.9155,.6662,-1.339;.5898,-2.6037,.2204;-.7459,-2.6242,-.2044;1.2587,-3.8019,.4515;-1.4056,-3.8411,-.3468;.5992,-5.0184,.2916;-.7372,-5.0377,-.0984;1.0235,-.4191,1.2551;-1.185,-.5265,-1.3982;2.7956,1.0337,.2381;-2.8897,1.0378,-.4346;4.3095,2.7343,-.4268;-4.2619,2.8686,.216;4.6272,4.1629,-.0414;-3.6011,3.3616,1.4911;2.2923,-3.7678,.7742;-2.4391,-3.838,-.6714;2.0047,-1.1639,-.3506;-2.1503,-1.1407,.2716;1.1273,-5.9455,.4806;-1.2581,-5.9801,-.2191;1.5424,1.4695,1.8001;-1.678,1.332,-2.0606;3.9765,2.6478,-1.4632;5.1636,2.0679,-.2878;-5.0262,2.1182,.4229;-4.7005,3.684,-.3584;3.7554,4.8061,-.1784;4.9453,4.224,1.0015;5.4366,4.5398,-.672;-3.1561,2.5307,2.0407;-2.8258,4.0972,1.2649;-4.3502,3.8363,2.131; 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 CONF90 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 42 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 676 A 652 A 652 1036 676 97 97 2453.2863024675 42 42 42 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 -0.0478618147 0.000000 5.118586 0.000000 4.809368 5.420257 0.000000 5.293681 4.809842 6.610557 0.000000 4.615712 4.010334 2.266421 6.828089 0.000000 3.901265 4.613261 6.845707 2.269333 6.655868 0.000000 2.696865 3.350623 4.144283 5.965033 2.719368 4.941274 0.000000 3.338152 2.695681 6.041589 4.142478 4.998669 2.714566 2.870841 0.000000 2.642647 4.437281 2.221864 5.590704 2.311493 5.167565 2.317278 4.196518 0.000000 4.387651 2.643314 5.681828 2.221357 5.223108 2.309732 4.169414 2.317534 4.438706 0.000000 3.163222 3.481086 5.562907 6.310745 3.995183 4.909816 1.422345 2.457906 3.674559 4.404512 0.000000 3.480509 3.157844 6.352548 5.556407 4.942554 3.989471 2.459252 1.421969 4.420475 3.671797 1.401698 0.000000 4.105609 4.557835 6.400659 7.687970 4.650135 6.183588 2.425876 3.723968 4.634990 5.765821 1.391626 2.415604 0.000000 4.561804 4.091966 7.724996 6.426417 6.209813 4.673751 3.724815 2.426613 5.779729 4.643280 2.415439 1.391509 2.781509 0.000000 5.065563 5.241681 7.766698 8.338237 5.979501 6.648517 3.707361 4.212100 5.950307 6.426262 2.415817 2.790568 1.392939 2.410943 0.000000 5.252669 5.050495 8.348217 7.784979 6.652908 5.997405 4.212371 3.707782 6.431239 5.954963 2.790523 2.415819 2.410988 1.392937 1.392258 0.000000 1.672654 4.048252 3.586140 5.450158 2.969705 4.493034 1.344201 3.163870 1.399856 4.067571 2.455809 3.181699 3.484875 4.491810 4.718230 5.124768 0.000000 4.028159 1.672105 5.549928 3.584971 4.567060 2.966524 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5.971833 7.590358 3.636583 8.150161 1.513416 8.986501 0.000000 5.305336 6.789475 6.995305 2.453365 7.790823 3.204531 6.911766 5.576155 5.986164 4.256263 7.400142 6.845190 8.718569 7.750905 9.450145 9.015340 5.977989 5.413161 6.921414 3.100679 8.163917 1.518389 8.408095 0.000000 4.395459 5.145524 6.136463 8.365892 4.370466 6.972490 2.621371 4.590429 4.565457 6.467711 2.135551 3.390548 1.083396 3.864735 2.159502 3.398790 3.613151 5.226602 4.857516 7.169991 6.912921 9.344042 8.307405 9.277628 0.000000 5.146085 4.378704 8.420646 6.191234 7.010682 4.419375 4.591257 2.622366 6.487027 4.583395 3.390166 2.135088 3.864680 1.083352 3.398844 2.159678 5.233576 3.614849 7.208547 4.902350 9.423307 7.006366 10.693206 7.606641 4.947842 0.000000 3.595690 3.115639 3.747208 6.326701 1.910241 5.603207 1.020217 3.476818 2.431498 4.437777 2.097772 3.117560 2.856347 4.335539 4.152658 4.752604 2.023811 3.417312 2.408711 5.367476 4.529254 7.473413 5.945462 7.436169 2.850963 5.196229 0.000000 3.076171 3.594821 6.382684 3.744625 5.639391 1.904031 3.458893 1.020291 4.441953 2.431881 3.106616 2.097596 4.328454 2.868655 4.753613 4.161788 3.400182 2.024202 5.402890 2.406553 7.565239 4.531717 8.611708 4.884911 5.185684 2.871984 4.201393 0.000000 5.926082 6.199543 8.497380 9.419831 6.654757 7.707381 4.572155 5.295650 6.762192 7.502231 3.394776 3.874107 2.147795 3.395346 1.083556 2.153040 5.581333 6.184040 7.179929 8.108064 9.289128 10.334493 10.709861 10.488098 2.487105 4.299759 4.931917 5.820002 0.000000 6.211508 5.907958 9.430681 8.532709 7.711493 6.686580 5.295916 4.572932 7.507693 6.771934 3.874061 3.394785 3.395354 2.147866 2.153002 1.083555 6.188996 5.580096 8.113900 7.208311 10.343208 9.354767 11.728138 9.781670 4.299594 2.487529 5.818807 4.945353 2.486184 0.000000 2.664247 5.198637 2.316670 5.493309 3.171532 5.180912 3.202888 4.725105 1.010204 4.738849 4.471475 5.100306 5.448633 6.442264 6.727461 7.151590 2.033074 4.653225 2.049416 4.982409 3.770344 6.177112 4.490139 5.489185 5.389324 7.080371 3.431399 4.773494 7.542955 8.210827 0.000000 5.147099 2.666843 5.591931 2.315728 5.239124 3.170549 4.695190 3.203557 4.733791 1.010218 5.082857 4.468396 6.425886 5.456452 7.144693 6.731188 4.621602 2.033694 5.038473 2.049075 6.362874 3.770987 7.200500 4.520183 7.057479 5.407260 4.766155 3.431759 8.203037 7.552127 5.029483 0.000000 6.497227 5.392924 2.076542 7.306631 2.633552 7.900738 5.165367 6.867740 3.889803 6.217540 6.471600 7.188825 7.256097 8.504031 8.558942 9.118535 5.051281 6.059835 2.625685 7.127052 1.092005 8.410645 2.177270 8.164396 7.000139 9.157095 4.433411 7.409474 9.259600 10.168047 4.238183 5.836242 0.000000 6.488737 6.376636 2.077114 8.457644 2.649669 8.701362 5.217403 7.487393 3.899135 7.292712 6.557544 7.546170 7.088700 8.835936 8.448957 9.238202 5.070153 6.947601 2.636997 8.120271 1.092200 9.472833 2.176574 9.036502 6.589953 9.634747 4.519690 8.006368 9.005346 10.296289 4.222613 7.105802 1.768351 0.000000 5.943091 6.474750 8.258988 2.080170 8.530559 2.455733 7.227996 5.091558 6.972243 3.858647 7.340086 6.419180 8.634164 7.015357 9.088147 8.359141 6.612891 5.006542 7.898777 2.543068 9.394540 1.090935 9.878531 2.172108 9.398412 6.585419 7.797715 4.349071 10.143620 8.955096 6.742778 4.242198 9.213396 10.214722 0.000000 6.835559 6.780564 8.093161 2.013871 8.645272 3.703144 7.882539 6.042194 7.260691 4.221974 8.237527 7.446923 9.602422 8.214861 10.209866 9.583514 7.225224 5.582814 7.973144 3.207339 9.060203 1.089596 9.345415 2.175666 10.281635 7.860833 8.274178 5.493474 11.286915 10.259831 6.966902 4.191025 8.808231 9.995903 1.779909 0.000000 7.088118 7.154320 2.646379 7.488804 4.582022 8.400868 6.675571 8.124431 4.694205 7.116530 8.067511 8.687451 8.984908 10.071654 10.329740 10.820822 6.068070 7.371047 3.914799 7.643495 2.159017 8.257448 1.092083 7.680603 8.749875 10.645941 6.223850 8.393140 11.087746 11.894517 4.465922 6.718183 2.521530 3.081086 9.203413 8.531929 0.000000 7.079332 7.924222 2.646469 8.618144 4.591128 9.159308 6.715412 8.655484 4.701215 8.075081 8.136181 8.985630 8.849233 10.353610 10.237882 10.921503 6.083045 8.118312 3.921979 8.579161 2.159557 9.339499 1.092098 8.603763 8.423707 11.060046 6.285332 8.925302 10.875044 12.004001 4.450204 7.849141 3.081883 2.521670 10.207885 9.756204 1.774016 0.000000 8.134586 7.863140 3.343213 9.001945 4.800213 9.787437 7.293419 9.117457 5.564477 8.336827 8.678482 9.474381 9.396845 10.824034 10.755796 11.409293 6.912274 8.369001 4.482795 9.035877 2.142478 9.881325 1.092990 9.367298 8.999642 11.498428 6.664353 9.524671 11.394681 12.477654 5.540912 7.926889 2.517460 2.516411 10.795023 10.177979 1.772266 1.772446 0.000000 4.325498 6.472693 6.588895 2.748893 7.277440 2.708816 6.162324 4.954875 5.320707 4.054321 6.611106 6.117392 7.881470 7.025937 8.611063 8.228448 5.175700 5.005713 6.396303 2.902849 7.865478 2.160148 8.220704 1.091046 8.423813 6.959167 6.782490 4.197640 9.624295 9.007902 4.822908 4.521300 7.947658 8.651838 2.506925 3.077492 7.607295 8.341509 9.231971 0.000000 5.483128 6.779067 6.374885 2.700974 7.408314 3.875755 6.915676 5.927151 5.688676 4.402338 7.593321 7.187643 8.929738 8.223808 9.786319 9.469281 5.934176 5.582327 6.483712 3.500298 7.458666 2.161442 7.566905 1.092454 9.396499 8.177203 7.322741 5.373872 10.821165 10.305908 5.125663 4.474644 7.470890 8.388054 3.076892 2.514062 6.774748 7.776601 8.497851 1.779048 0.000000 6.080997 7.856850 7.920254 3.391808 8.817431 4.007585 7.890845 6.518318 6.930264 5.293210 8.338297 7.757808 9.624068 8.587938 10.309514 9.837293 6.910353 6.442609 7.905670 4.067759 9.096582 2.147381 9.242333 1.093611 10.187592 8.390541 8.458445 5.750421 11.331844 10.556786 6.358821 5.566096 9.146859 9.974526 2.515218 2.518517 8.483784 9.371945 10.204537 1.771638 1.772606 0.000000 C14H18N4O4S2 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 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.256,-.149,-2.4784;.5541,-.4324,2.6237;-4.0112,-.5461,-.2959;.6601,4.0069,.7755;-2.5691,-2.0082,.6628;2.0274,2.6748,-.4515;-.0626,-1.802,-.3714;1.958,.0926,.3831;-1.9233,-.6013,-1.0537;.852,1.8748,1.3687;1.3066,-2.1792,-.2919;2.2869,-1.2652,.1185;1.6623,-3.497,-.5628;3.6148,-1.6716,.2069;2.9904,-3.9036,-.457;3.9691,-2.9875,-.0812;-.5695,-.9067,-1.2365;1.17,.5118,1.3887;-2.8153,-1.1372,-.1462;1.2542,2.8421,.4699;-5.0629,-1.0029,.5993;.9256,5.1222,-.1224;-6.3041,-.2007,.273;.0656,5.0359,-1.3708;.8911,-4.1915,-.8737;4.3599,-.9507,.5212;-.6909,-2.1591,.3486;2.2307,.7867,-.3132;3.2577,-4.9305,-.6767;5.005,-3.2954,-.0024;-2.2819,.0851,-1.7024;.2408,2.1672,2.1181;-4.7295,-.8523,1.6282;-5.2088,-2.0739,.4429;1.989,5.1287,-.3659;.6861,5.9987,.479;-6.1294,.8664,.4263;-6.6093,-.3587,-.7636;-7.1231,-.5135,.9256;.3123,4.1434,-1.9478;-.9946,5.0108,-1.1084;.2443,5.913,-1.999; 0.1908545 0.1740366 0.1154298 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= 652 RedAO= T EigKep= 2.32D-06 NBF= 652 NBsUse= 650 1.00D-06 EigRej= 9.27D-07 NBFU= 650 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= 661 661 661 661 661 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.09960854360 -1861.09960854 1 1.855760615340e+03 -9.286993352495e+03 3.116894687958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414650868 LenY= 1414193216 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 3.6147 343.00 0.0003 0.000 95 99 -0.26415 96 99 0.19510 97 98 0.58951 97 99 -0.14827 -1860.96676928 2 Singlet-A 3.6562 339.10 0.0017 0.000 95 98 -0.36468 96 98 0.28423 97 99 0.49614 97 100 -0.10734 3 Singlet-A 4.0705 304.59 0.0001 0.000 96 98 0.56352 97 98 -0.12125 97 99 -0.38468 4 Singlet-A 4.1637 297.77 0.0042 0.000 95 98 0.16577 95 99 0.43607 96 98 0.15200 96 99 -0.34992 97 98 0.34345 5 Singlet-A 4.2131 294.29 0.0053 0.000 94 99 -0.11789 95 98 0.55811 95 99 -0.14516 96 98 0.22128 96 99 0.15300 97 99 0.25507 6 Singlet-A 4.3300 286.34 0.0320 0.000 94 98 -0.28399 95 99 0.42282 96 99 0.47240 7 Singlet-A 4.5663 271.52 0.0088 0.000 94 99 -0.17577 97 100 0.63153 97 101 0.17336 8 Singlet-A 4.5830 270.53 0.0296 0.000 94 98 0.40655 95 99 0.12743 95 100 0.19608 96 100 0.14116 97 100 -0.18390 97 101 0.44486 9 Singlet-A 4.6134 268.75 0.0229 0.000 94 98 0.28709 96 99 0.13641 96 100 0.44693 97 101 -0.42367 10 Singlet-A 4.6829 264.76 0.0178 0.000 94 99 -0.30336 96 101 0.62757 PT29057.500S 2024-09-12T00:05:02.000 -88.79933 -88.79828 -19.18940 -19.18770 -19.13140 -19.13038 -14.38100 -14.37999 -14.36300 -14.36171 -10.35341 -10.35282 -10.30681 -10.30573 -10.24782 -10.24609 -10.23330 -10.23272 -10.19062 -10.19041 -10.18962 -10.18910 -10.18361 -10.17682 -7.88714 -7.88608 -5.85131 -5.85024 -5.84569 -5.84465 -5.84203 -5.84096 -1.14179 -1.14022 -1.05212 -1.05089 -1.01264 -1.00244 -0.95286 -0.93451 -0.86621 -0.80325 -0.79871 -0.77295 -0.76974 -0.74953 -0.74100 -0.68461 -0.67920 -0.65879 -0.64191 -0.61921 -0.61709 -0.61652 -0.58423 -0.57920 -0.57187 -0.55770 -0.55360 -0.54055 -0.52215 -0.51702 -0.50554 -0.49718 -0.48780 -0.48197 -0.47506 -0.46668 -0.46246 -0.44655 -0.44009 -0.43815 -0.41834 -0.41534 -0.41343 -0.40158 -0.39737 -0.39062 -0.38669 -0.38483 -0.38297 -0.38054 -0.37521 -0.37211 -0.36425 -0.33155 -0.32967 -0.31840 -0.31722 -0.30613 -0.30426 -0.26996 -0.26659 -0.24053 -0.22780 -0.22366 -0.21955 -0.04837 -0.04466 -0.02509 -0.02327 -0.00880 0.00173 0.00477 0.01203 0.01408 0.02049 0.02421 0.02581 0.03069 0.03280 0.03396 0.03802 0.04222 0.04543 0.04665 0.04835 0.05331 0.05713 0.06004 0.06082 0.06421 0.06608 0.06909 0.07348 0.07560 0.07958 0.08376 0.08688 0.08981 0.09132 0.09540 0.09962 0.10632 0.10970 0.11182 0.11302 0.11847 0.12086 0.12390 0.12831 0.12939 0.13137 0.13484 0.13727 0.13953 0.14238 0.14575 0.14833 0.15337 0.15541 0.15650 0.15938 0.16120 0.16679 0.17164 0.17324 0.17451 0.17730 0.17842 0.18496 0.18545 0.18890 0.19135 0.19301 0.19494 0.19800 0.20180 0.20245 0.20408 0.20802 0.21182 0.21251 0.21535 0.22167 0.22224 0.22327 0.22602 0.22862 0.23131 0.23313 0.23566 0.23637 0.24024 0.24329 0.24637 0.24990 0.25168 0.25345 0.25698 0.26059 0.26578 0.26792 0.27192 0.27382 0.28104 0.28409 0.28656 0.29036 0.29377 0.29723 0.30023 0.30275 0.30753 0.31053 0.31484 0.31876 0.32202 0.32505 0.32676 0.32962 0.33432 0.33466 0.33983 0.34360 0.34541 0.35724 0.35961 0.36532 0.36668 0.37168 0.37297 0.37606 0.38078 0.38480 0.39032 0.39402 0.39589 0.39892 0.40378 0.41134 0.41317 0.42106 0.42473 0.42706 0.42875 0.43100 0.44341 0.45175 0.45561 0.46784 0.47205 0.47457 0.48307 0.48943 0.49641 0.50704 0.51204 0.51280 0.52126 0.52786 0.53151 0.54345 0.54568 0.55947 0.56399 0.56707 0.57001 0.57438 0.57782 0.58563 0.58751 0.59712 0.60145 0.60875 0.61949 0.62188 0.63067 0.63284 0.63632 0.64167 0.64635 0.64948 0.65702 0.65826 0.66415 0.67588 0.67721 0.68507 0.68893 0.69103 0.69329 0.69521 0.70158 0.70433 0.71154 0.71396 0.72393 0.72760 0.73363 0.73970 0.74073 0.74494 0.75293 0.75882 0.76582 0.77568 0.78184 0.80085 0.80344 0.81303 0.81643 0.82534 0.83757 0.83792 0.84125 0.84974 0.86270 0.86729 0.87748 0.88726 0.89007 0.89669 0.90256 0.91110 0.91844 0.92247 0.92596 0.92933 0.93744 0.94238 0.94485 0.95655 0.96991 0.97656 0.97828 0.98800 0.99278 0.99604 0.99898 1.01261 1.01725 1.02742 1.02859 1.04213 1.04413 1.05131 1.06509 1.07178 1.07705 1.08059 1.08401 1.09517 1.09715 1.11755 1.12040 1.12570 1.13011 1.13983 1.14829 1.15889 1.16690 1.16935 1.19167 1.19514 1.21561 1.21966 1.22677 1.23107 1.23368 1.24144 1.24425 1.26434 1.27427 1.27928 1.29782 1.30792 1.32039 1.32712 1.32935 1.33922 1.35247 1.36174 1.37904 1.39720 1.40982 1.42304 1.43508 1.44025 1.44384 1.46432 1.46895 1.48981 1.49168 1.50370 1.51086 1.51936 1.52524 1.53331 1.53505 1.54546 1.55052 1.55572 1.56168 1.56289 1.57014 1.57398 1.58768 1.60074 1.60995 1.62012 1.63037 1.63150 1.63494 1.63793 1.64279 1.65604 1.66110 1.67257 1.67739 1.68001 1.68818 1.69795 1.71463 1.71699 1.71885 1.73634 1.73726 1.74193 1.74812 1.76318 1.77282 1.78882 1.79426 1.79836 1.80415 1.81529 1.82303 1.83061 1.83477 1.84899 1.85491 1.86086 1.86939 1.87915 1.88256 1.89190 1.90278 1.90637 1.91239 1.92006 1.92992 1.94770 1.95619 1.95959 1.96495 1.97157 1.98133 2.00997 2.02229 2.02949 2.03435 2.03828 2.04316 2.05538 2.08150 2.08261 2.09100 2.10694 2.13764 2.15678 2.15889 2.17045 2.18143 2.19670 2.20250 2.20746 2.22796 2.23471 2.25249 2.26067 2.27188 2.29731 2.30161 2.31624 2.32018 2.32994 2.33707 2.35521 2.35801 2.39729 2.42070 2.43920 2.44404 2.44841 2.47690 2.48013 2.48499 2.48874 2.49411 2.52013 2.53381 2.56443 2.57030 2.57411 2.57972 2.60403 2.60958 2.61324 2.61594 2.62191 2.63263 2.63867 2.64948 2.67051 2.67369 2.68004 2.69359 2.69981 2.70426 2.70808 2.71426 2.73301 2.73550 2.74390 2.75808 2.76298 2.76454 2.77409 2.78420 2.79665 2.80862 2.81580 2.82777 2.82987 2.85051 2.85543 2.86609 2.88273 2.88685 2.89251 2.89738 2.91759 2.92810 2.94525 2.95919 2.96769 2.96903 3.01016 3.02666 3.03148 3.03445 3.05159 3.07802 3.09101 3.09428 3.10190 3.14027 3.14565 3.18269 3.19404 3.19891 3.20480 3.20696 3.25695 3.25978 3.33444 3.35062 3.35767 3.35867 3.36071 3.36763 3.37091 3.40934 3.43861 3.44193 3.49137 3.51374 3.53240 3.59146 3.62375 3.63838 3.66797 3.68017 3.77998 3.78960 3.79681 3.80093 3.80640 3.81567 3.84237 3.87129 3.89576 3.92461 3.92812 3.95491 3.98712 3.99125 4.03893 4.04833 4.07045 4.09509 4.11517 4.11601 4.17261 4.22204 4.24029 4.61519 4.62694 4.78696 4.79284 4.84635 4.86069 4.95650 4.99387 5.03066 5.04963 5.06981 5.11849 5.17587 5.27059 5.28066 5.39858 5.41348 5.70286 5.71316 5.87642 5.87960 8.07221 8.09029 17.40269 17.41414 17.44764 17.44949 17.59470 17.63258 23.61567 23.71235 23.75006 23.80905 23.82557 23.83974 23.85364 23.95366 23.95505 23.95862 23.96318 24.05548 24.08627 24.18417 35.56734 35.59158 35.63031 35.67086 49.89086 49.89680 50.01179 50.01577 189.26016 189.28140 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 42 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 H -0.556056 -0.507944 -0.089847 -0.085603 -0.272806 -0.279893 -0.064830 -0.060765 -0.202072 -0.211161 0.252150 0.260736 -0.412453 -0.421164 -0.192999 -0.205295 0.159964 0.109984 0.113239 0.147971 0.008418 -0.123333 -0.462025 -0.388085 0.128498 0.128223 0.350121 0.353544 0.131667 0.131801 0.338019 0.338198 0.172076 0.166101 0.171119 0.161405 0.147184 0.147604 0.151589 0.176497 0.145917 0.144306 -0.00000 -2.6437 2.1294 -0.1966 3.4003 -127.8322 -130.7193 -175.6792 -3.2193 0.1388 4.3647 16.9114 14.0243 -30.9356 -3.2193 0.1388 4.3647 -110.2873 97.4082 2.4574 27.9546 -35.3597 19.2417 -31.0923 28.2760 -22.3142 4.1009 -5296.7195 -4690.8354 -1852.3516 57.6715 -77.4326 31.5764 6.9912 -24.5666 -6.8083 -1879.0972 -1352.0068 -1224.9254 15.2816 -10.8786 54.5847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum thiophanateCONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1861.0996085 RMSD=7.937e-09 PG=C01 [X(C14H18N4O4S2)] 0 -0.1085088747 -0.5067559215 2.4833998781 0 -0.0715181817 -0.7188878532 -2.630654369 0 3.2310061155 2.2872700804 0.4410776989 0 -3.2811397941 2.2956277352 -0.6952967506 0 3.2395965711 0.2724866731 -0.5968228472 0 -3.3321092522 0.3407347844 0.4560789501 0 1.2993911319 -1.3783116864 0.3547170951 0 -1.4620762365 -1.4165600425 -0.4292229584 0 1.7751833836 0.7546344085 1.1253928822 0 -1.9155075337 0.6661608195 -1.3389693826 0 0.589787558 -2.603658435 0.2203585897 0 -0.7458584373 -2.6242289544 -0.2043565421 0 1.2586617898 -3.8019162175 0.4514587003 0 -1.4055667462 -3.8411125187 -0.3467519919 0 0.5992155214 -5.0184071972 0.2915835274 0 -0.7371627897 -5.0377083149 -0.0984206635 0 1.0235128162 -0.419143418 1.2551405856 0 -1.1850485601 -0.526491742 -1.3981898108 0 2.7955589233 1.0337301598 0.2381151457 0 -2.8897241886 1.0378130878 -0.4345947158 0 4.3095003186 2.734266096 -0.4268277725 0 -4.2618605763 2.868616569 0.2160119001 0 4.6272220783 4.1628838237 -0.0414303626 0 -3.6010952541 3.3615536141 1.4911229685 0 2.292322113 -3.7678195002 0.7741498673 0 -2.4391105022 -3.8380334466 -0.6714497783 0 2.0046613461 -1.1639446873 -0.350607843 0 -2.1503321637 -1.1407243502 0.2716423285 0 1.127315115 -5.9454933158 0.4805710328 0 -1.2581286472 -5.9801080754 -0.2191218434 0 1.5424374118 1.4695333918 1.8001226498 0 -1.6780354695 1.3320181508 -2.0606206215 0 3.9764873977 2.6477662147 -1.4632134565 0 5.1636122618 2.0678785034 -0.2878280343 0 -5.0262320636 2.1182250339 0.4228655099 0 -4.7005300329 3.6839803046 -0.3584192247 0 3.755368113 4.8061203014 -0.1784072355 0 4.9453229632 4.2239714034 1.0015260328 0 5.4365587274 4.5397756022 -0.6719498727 0 -3.1561358337 2.5306600864 2.0406757093 0 -2.8257833826 4.0971902068 1.2648776669 0 -4.3502368526 3.8362913345 2.1309633283 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H18N4O4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 352.30419999999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;7;8;9;10;3;4;5;6;1;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1085,-.5068,2.4834;-.0715,-.7189,-2.6307;3.231,2.2873,.4411;-3.2811,2.2956,-.6953;3.2396,.2725,-.5968;-3.3321,.3407,.4561;1.2994,-1.3783,.3547;-1.4621,-1.4166,-.4292;1.7752,.7546,1.1254;-1.9155,.6662,-1.339;.5898,-2.6037,.2204;-.7459,-2.6242,-.2044;1.2587,-3.8019,.4515;-1.4056,-3.8411,-.3468;.5992,-5.0184,.2916;-.7372,-5.0377,-.0984;1.0235,-.4191,1.2551;-1.185,-.5265,-1.3982;2.7956,1.0337,.2381;-2.8897,1.0378,-.4346;4.3095,2.7343,-.4268;-4.2619,2.8686,.216;4.6272,4.1629,-.0414;-3.6011,3.3616,1.4911;2.2923,-3.7678,.7742;-2.4391,-3.838,-.6714;2.0047,-1.1639,-.3506;-2.1503,-1.1407,.2716;1.1273,-5.9455,.4806;-1.2581,-5.9801,-.2191;1.5424,1.4695,1.8001;-1.678,1.332,-2.0606;3.9765,2.6478,-1.4632;5.1636,2.0679,-.2878;-5.0262,2.1182,.4229;-4.7005,3.684,-.3584;3.7554,4.8061,-.1784;4.9453,4.224,1.0015;5.4366,4.5398,-.672;-3.1561,2.5307,2.0407;-2.8258,4.0972,1.2649;-4.3502,3.8363,2.131; 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 CONF90 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 42 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1258 A 1114 A 1114 1618 1258 97 97 2453.2863024675 42 42 42 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 -0.0478618147 0.000000 5.118586 0.000000 4.809368 5.420257 0.000000 5.293681 4.809842 6.610557 0.000000 4.615712 4.010334 2.266421 6.828089 0.000000 3.901265 4.613261 6.845707 2.269333 6.655868 0.000000 2.696865 3.350623 4.144283 5.965033 2.719368 4.941274 0.000000 3.338152 2.695681 6.041589 4.142478 4.998669 2.714566 2.870841 0.000000 2.642647 4.437281 2.221864 5.590704 2.311493 5.167565 2.317278 4.196518 0.000000 4.387651 2.643314 5.681828 2.221357 5.223108 2.309732 4.169414 2.317534 4.438706 0.000000 3.163222 3.481086 5.562907 6.310745 3.995183 4.909816 1.422345 2.457906 3.674559 4.404512 0.000000 3.480509 3.157844 6.352548 5.556407 4.942554 3.989471 2.459252 1.421969 4.420475 3.671797 1.401698 0.000000 4.105609 4.557835 6.400659 7.687970 4.650135 6.183588 2.425876 3.723968 4.634990 5.765821 1.391626 2.415604 0.000000 4.561804 4.091966 7.724996 6.426417 6.209813 4.673751 3.724815 2.426613 5.779729 4.643280 2.415439 1.391509 2.781509 0.000000 5.065563 5.241681 7.766698 8.338237 5.979501 6.648517 3.707361 4.212100 5.950307 6.426262 2.415817 2.790568 1.392939 2.410943 0.000000 5.252669 5.050495 8.348217 7.784979 6.652908 5.997405 4.212371 3.707782 6.431239 5.954963 2.790523 2.415819 2.410988 1.392937 1.392258 0.000000 1.672654 4.048252 3.586140 5.450158 2.969705 4.493034 1.344201 3.163870 1.399856 4.067571 2.455809 3.181699 3.484875 4.491810 4.718230 5.124768 0.000000 4.028159 1.672105 5.549928 3.584971 4.567060 2.966524 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0.1908545 0.1740366 0.1154298 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= 1114 RedAO= T EigKep= 1.50D-06 NBF= 1114 NBsUse= 1111 1.00D-06 EigRej= 8.08D-07 NBFU= 1111 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= 1207 1204 1204 1204 1207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1861.10510982051 -1861.18537197115 -0.080262150639 -1861.18438249595 0.000989475197 -1861.18604897454 -0.001666478582 -1861.18609024042 -0.000041265888 -1861.18609848331 -0.000008242882 -1861.18610008780 -0.000001604497 -1861.18610022209 -0.000000134289 -1861.18610023327 -0.000000011176 -1861.18610023465 -0.000000001379 -1861.18610023470 -0.000000000052 -1861.18610023490 -0.000000000201 -1861.18610023 12 1.855382167753e+03 -9.287154753043e+03 3.117348044403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412390992 LenY= 1410807170 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.36566 0.36852 0.37157 0.37277 0.37817 0.37924 0.38201 0.38659 0.39175 0.39374 0.39625 0.39793 0.40302 0.40917 0.41100 0.41875 0.42141 0.42314 0.42682 0.42889 0.43196 0.43537 0.44220 0.44362 0.44652 0.44964 0.45328 0.45617 0.46570 0.46737 0.46859 0.47414 0.47689 0.48253 0.48467 0.48739 0.49209 0.49370 0.49783 0.50370 0.50505 0.51042 0.51647 0.51888 0.52513 0.53158 0.53401 0.53729 0.54362 0.54950 0.55105 0.55298 0.55961 0.56320 0.56520 0.56627 0.57098 0.57516 0.57719 0.58260 0.58420 0.58689 0.59345 0.59646 0.59699 0.60293 0.60783 0.60961 0.61375 0.61735 0.62382 0.62814 0.63012 0.63376 0.63721 0.64146 0.64554 0.64939 0.65130 0.65557 0.65947 0.66197 0.66493 0.66733 0.66986 0.67341 0.68029 0.68342 0.68808 0.68920 0.69293 0.69529 0.70007 0.70417 0.70560 0.70800 0.71198 0.71620 0.71955 0.72533 0.72872 0.73944 0.74005 0.74453 0.74577 0.75235 0.75795 0.75943 0.76227 0.76716 0.77294 0.77788 0.77936 0.78686 0.78940 0.79491 0.80149 0.80824 0.81041 0.81830 0.82133 0.82440 0.83059 0.83464 0.83512 0.84337 0.84702 0.85217 0.85425 0.85712 0.86345 0.86991 0.87437 0.87860 0.88572 0.89399 0.90052 0.90759 0.91139 0.91541 0.92348 0.92451 0.93362 0.93859 0.93936 0.94749 0.95680 0.96264 0.96606 0.97234 0.97769 0.98235 0.98860 0.99617 1.00238 1.00574 1.01227 1.01860 1.02215 1.02526 1.03541 1.03961 1.04056 1.04555 1.04865 1.05725 1.05837 1.06503 1.06741 1.07408 1.07833 1.08355 1.08841 1.09051 1.09615 1.10034 1.10301 1.10906 1.11029 1.11225 1.11324 1.12045 1.12259 1.12591 1.13132 1.14256 1.14436 1.14880 1.14992 1.15373 1.16411 1.16689 1.16853 1.17355 1.17804 1.17955 1.18777 1.18953 1.19176 1.19625 1.19849 1.20181 1.20812 1.21159 1.21679 1.22206 1.22216 1.22764 1.23002 1.23296 1.23572 1.23958 1.24798 1.24961 1.25170 1.25493 1.25891 1.26070 1.26704 1.26881 1.27591 1.27710 1.27837 1.28601 1.28974 1.29588 1.29945 1.30402 1.30834 1.31459 1.31985 1.32268 1.32512 1.32989 1.33468 1.33756 1.34455 1.34500 1.35189 1.35340 1.35623 1.36213 1.36607 1.37320 1.38051 1.38341 1.38993 1.39968 1.40184 1.40861 1.41022 1.41741 1.41992 1.42873 1.43131 1.43525 1.43974 1.44311 1.45108 1.46091 1.46619 1.46794 1.48038 1.48243 1.48431 1.48659 1.49586 1.49943 1.50369 1.51026 1.51690 1.51905 1.52599 1.53256 1.53901 1.54510 1.54734 1.56499 1.57454 1.58018 1.58452 1.59354 1.59916 1.60481 1.61332 1.61877 1.62504 1.63318 1.64002 1.64876 1.66070 1.66647 1.66792 1.68913 1.70299 1.70583 1.71095 1.71864 1.72844 1.73003 1.73676 1.73863 1.74808 1.75609 1.76433 1.77481 1.77896 1.78353 1.79374 1.79786 1.80858 1.81336 1.82833 1.83519 1.84531 1.85488 1.86394 1.86760 1.87107 1.87486 1.88075 1.88665 1.89269 1.90058 1.91072 1.91813 1.93319 1.93735 1.94708 1.95175 1.96725 1.97462 1.97820 1.99084 1.99516 2.01151 2.01298 2.02126 2.02875 2.03481 2.03866 2.04836 2.05562 2.06099 2.06207 2.06812 2.07348 2.08973 2.09341 2.10900 2.10932 2.12026 2.12495 2.12690 2.14502 2.15250 2.15935 2.16244 2.16813 2.17662 2.18519 2.19498 2.19855 2.20309 2.21010 2.21074 2.22033 2.22961 2.23191 2.24871 2.25988 2.26583 2.27126 2.27551 2.28788 2.31178 2.32660 2.33074 2.33446 2.34775 2.35493 2.37537 2.38570 2.39304 2.40345 2.41707 2.42425 2.42751 2.43558 2.45702 2.46892 2.48079 2.48460 2.49843 2.51775 2.53926 2.55169 2.55685 2.56425 2.57359 2.60011 2.61102 2.61781 2.63134 2.63309 2.64437 2.65649 2.66267 2.67901 2.69263 2.71416 2.72381 2.72980 2.75052 2.75641 2.76800 2.79155 2.79823 2.80244 2.80897 2.81617 2.82648 2.83020 2.83779 2.83958 2.84369 2.85019 2.85565 2.86938 2.87578 2.88141 2.89014 2.89294 2.89754 2.90520 2.90599 2.92032 2.92209 2.93766 2.94705 2.95437 2.95598 2.96438 2.96841 2.97347 2.97790 2.98056 2.99086 2.99614 3.00865 3.01635 3.02081 3.02536 3.03360 3.03999 3.05461 3.06898 3.07405 3.09576 3.10140 3.10435 3.11299 3.12057 3.12623 3.13252 3.14698 3.16626 3.17436 3.17918 3.18284 3.19247 3.19823 3.20232 3.21034 3.21409 3.22168 3.22776 3.23776 3.24181 3.24710 3.25248 3.26452 3.27060 3.27466 3.28829 3.29066 3.29628 3.30251 3.30657 3.31555 3.32019 3.32581 3.33621 3.34490 3.35331 3.36027 3.37341 3.37862 3.40403 3.40970 3.42019 3.42673 3.43944 3.45250 3.46337 3.47021 3.47800 3.49719 3.50814 3.51441 3.51532 3.51949 3.53049 3.53622 3.54520 3.56930 3.57222 3.57603 3.58467 3.60587 3.60829 3.61812 3.62067 3.62819 3.64123 3.64992 3.65618 3.66412 3.67633 3.67937 3.68719 3.69553 3.70185 3.71590 3.73198 3.73519 3.73919 3.75471 3.75923 3.76798 3.77700 3.78658 3.78986 3.79419 3.80132 3.81075 3.82465 3.83420 3.84403 3.87654 3.88401 3.88946 3.89499 3.89872 3.90717 3.91827 3.92616 3.94117 3.94396 3.96439 3.98471 3.98743 4.01193 4.03793 4.05416 4.07552 4.08748 4.09487 4.09723 4.11029 4.12284 4.13252 4.14262 4.14522 4.15967 4.16419 4.17557 4.18388 4.19361 4.21584 4.22054 4.22727 4.24251 4.25176 4.26511 4.27686 4.27790 4.28236 4.28534 4.29677 4.29791 4.30034 4.30854 4.31749 4.31868 4.32969 4.34696 4.34755 4.35403 4.35777 4.36681 4.37360 4.38412 4.39067 4.39321 4.41577 4.42288 4.43019 4.44027 4.45020 4.45283 4.46999 4.47157 4.48382 4.49179 4.49581 4.51825 4.52923 4.53747 4.54187 4.54542 4.55115 4.56256 4.57840 4.58267 4.58506 4.59790 4.60657 4.60898 4.62150 4.62764 4.63220 4.64106 4.65317 4.65619 4.66873 4.67832 4.68914 4.69950 4.71170 4.74755 4.76342 4.77731 4.78305 4.78974 4.80277 4.81175 4.81807 4.83874 4.84351 4.86252 4.88702 4.88864 4.94070 4.95495 4.96252 4.96691 4.98163 4.99029 5.03762 5.04664 5.08552 5.09538 5.09679 5.10988 5.14288 5.16231 5.16696 5.17945 5.18820 5.20898 5.21293 5.21904 5.23977 5.26432 5.28927 5.30227 5.32605 5.33937 5.36342 5.37812 5.38051 5.39865 5.44203 5.44866 5.45267 5.45956 5.52660 5.53175 5.56572 5.57337 5.58026 5.58389 5.60136 5.62097 5.63196 5.65253 5.66091 5.67103 5.69406 5.70762 5.72238 5.72737 5.74916 5.74956 5.80174 5.80670 5.82311 5.85169 5.87435 5.88235 5.91513 5.94002 5.94237 5.95086 6.01695 6.02889 6.05007 6.05778 6.10782 6.16753 6.17778 6.18501 6.27504 6.27791 6.32412 6.33807 6.34591 6.36625 6.38493 6.41964 6.45029 6.51563 6.62875 6.70915 6.71440 7.02962 7.04340 7.08807 7.12181 7.14091 7.15158 7.16289 7.17205 7.17365 7.19574 7.22076 7.23054 7.25945 7.26114 7.28620 7.29425 7.29596 7.32167 7.33190 7.33823 7.34948 7.36889 7.37323 7.38331 7.39005 7.40326 7.40602 7.40929 7.42200 7.42422 7.44196 7.46251 7.46825 7.51150 7.52838 7.55943 7.60017 7.60204 7.63311 7.66063 7.66495 7.69517 7.74757 7.84407 7.85004 7.85924 7.86584 7.87573 7.91783 7.92161 7.93886 7.94132 7.95925 7.96530 7.98131 8.00217 8.13516 8.14942 8.17400 8.20514 8.20946 8.22482 8.24244 8.26716 8.27289 8.28927 8.29356 8.31648 8.44065 8.45676 8.47264 8.48764 8.69571 8.78588 8.80698 9.37924 10.31843 10.32934 10.36991 10.43243 10.56205 10.58814 10.67957 10.70775 10.72134 10.74256 10.83760 10.85050 11.03031 11.03277 11.20707 11.28717 11.33285 11.37241 11.47665 11.49245 14.37922 14.39671 14.40074 14.40194 14.44183 14.44246 14.50901 14.52089 14.53114 14.54707 14.67494 14.68061 14.80400 14.80889 14.96770 14.98616 15.09764 15.10351 15.17856 15.20390 17.49143 17.56470 17.71320 17.71977 18.04956 18.05346 24.01535 24.23542 24.24457 24.47064 24.48735 24.75346 24.77040 24.97072 24.99901 25.16966 25.17708 25.38430 25.41921 25.80401 36.11661 36.12003 36.17190 36.20197 50.21584 50.22187 50.48195 50.49129 189.72842 189.73665 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 42 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 H -0.700250 -0.639236 -0.535795 -0.582103 -0.662046 -0.651896 -0.595039 -0.573369 -0.759152 -0.798943 0.791730 0.800555 -0.362478 -0.374664 -0.290688 -0.302163 0.698921 0.662359 1.102889 1.160064 0.130570 0.103534 -0.422404 -0.454995 0.142413 0.141627 0.299364 0.293514 0.136343 0.136489 0.252245 0.252000 0.169224 0.159765 0.175027 0.148514 0.146538 0.147665 0.151447 0.196699 0.153762 0.151964 -0.00000 -2.6572 2.1549 -0.1873 3.4263 -127.9005 -130.8785 -174.7555 -3.2150 0.2375 4.3873 16.6110 13.6329 -30.2440 -3.2150 0.2375 4.3873 -111.0503 97.1428 2.4375 26.1800 -33.0091 17.9368 -30.0418 27.7063 -20.3858 3.8476 -5306.9063 -4709.2405 -1845.7830 59.9344 -71.1280 35.2776 11.7683 -24.3404 -6.4743 -1882.9210 -1348.8706 -1220.3356 15.8648 -9.2475 54.4867 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON28 ALCAMI 2024-09-12T00:00:00.000 0 Single Point thiophanate CONF90 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1861.1861002 RMSD=3.182e-09 Dipole=0.1488123,1.3337348,0.1271865 Quadrupole=8.8182601,13.7322316,-22.5504917,1.0566812,2.7676008,-0.7789578 PG=C01 [X(C14H18N4O4S2)] 0 -0.1085088747 -0.5067559215 2.4833998781 0 -0.0715181817 -0.7188878532 -2.630654369 0 3.2310061155 2.2872700804 0.4410776989 0 -3.2811397941 2.2956277352 -0.6952967506 0 3.2395965711 0.2724866731 -0.5968228472 0 -3.3321092522 0.3407347844 0.4560789501 0 1.2993911319 -1.3783116864 0.3547170951 0 -1.4620762365 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