Gaussian 16 GINC-GRINYON ALCAMI Optimization Bensultap CONF34 gas EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 113 113 730 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C17H21NO4S4)] C1[X(C17H21NO4S4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 410.4461999999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4574,-2.293,-1.4579;.5355,.592,2.3976;-.5629,-1.8707,-1.7868;-.1289,2.5662,2.0949;-.8383,-2.4977,-3.0619;-.8083,-.4572,-1.5657;1.0118,3.4596,2.153;-1.2382,2.6664,3.0187;3.2353,.1827,-.6997;2.0361,-.026,.0809;1.6969,-1.5111,.1615;2.1153,.5769,1.4931;4.483,-.1831,-.0743;3.2986,1.4658,-1.3515;-1.4031,-2.7663,-.5051;-.7549,2.5882,.4397;-1.6036,-4.1308,-.6646;.0344,3.0991,-.5791;-1.8337,-2.0931,.6285;-2.0321,2.1024,.199;-2.2444,-4.8325,.3413;-.4646,3.1002,-1.8722;-2.4672,-2.8117,1.632;-2.5164,2.1136,-1.0961;-2.6715,-4.1753,1.4886;-1.7331,2.6059,-2.1299;1.2188,.4654,-.4503;2.5072,-2.0801,.6239;.8192,-1.69,.7862;2.7991,.0114,2.1307;2.4962,1.5999,1.4712;4.4289,-1.1823,.3598;4.8185,.5057,.7154;5.2691,-.2141,-.8298;3.4315,2.3197,-.6676;2.3901,1.6319,-1.9304;4.1376,1.4794,-2.0485;-1.2684,-4.635,-1.561;1.0162,3.5001,-.3683;-1.674,-1.028,.7316;-2.6418,1.7286,1.0105;-2.4131,-5.895,.2296;.1396,3.4944,-2.6781;-2.8024,-2.3008,2.5244;-3.5068,1.7317,-1.301;-3.1683,-4.7311,2.2727;-2.1137,2.6013,-3.1422; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461379/Gau-3585602.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461379/" 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 Bensultap CONF34 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 43 44 45 46 47 32 32 32 32 16 16 16 16 14 12 12 12 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 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 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 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 -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 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 11 4 12 5 6 15 7 8 16 10 13 14 11 12 27 28 29 30 31 32 33 34 35 36 37 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 2.0901 1.8142 2.1048 1.8205 1.4473 1.4515 1.775 1.4501 1.447 1.7697 1.446 1.4428 1.4406 1.5254 1.5376 1.0916 1.0928 1.0921 1.0926 1.0918 1.0908 1.1003 1.0908 1.1021 1.09 1.0908 1.3884 1.387 1.3864 1.3875 1.3837 1.0817 1.386 1.0812 1.3873 1.082 1.3828 1.0817 1.3895 1.0816 1.3856 1.0817 1.3863 1.0815 1.3874 1.0811 1.0818 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 3 4 1 1 1 5 5 6 2 2 2 7 7 8 10 10 13 9 9 9 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 9 9 9 32 32 33 9 9 9 35 35 36 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 5 6 15 6 15 15 7 8 16 8 16 16 13 14 14 11 12 27 12 27 27 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 100.4296 102.1374 103.591 109.6437 104.0029 121.5937 109.118 107.5371 108.892 102.4235 104.9403 122.3327 107.9405 108.9666 116.5243 114.1587 112.5771 110.696 113.3603 107.0545 110.1606 107.3066 107.9981 113.6894 104.5466 109.4997 111.3748 111.6219 105.5802 114.5117 104.9174 107.7548 111.4205 111.5266 106.1642 111.2192 114.5897 109.2827 107.632 106.5821 107.1612 114.496 109.8414 109.5165 108.1776 107.106 107.4447 118.7715 119.4863 121.7409 119.3749 118.9149 121.7076 118.8004 120.5665 120.6327 118.7476 120.6896 120.559 118.7878 120.6572 120.5542 118.8209 120.6465 120.5309 120.1828 119.6916 120.1255 120.1887 119.6254 120.185 120.131 119.5799 120.2889 120.2046 119.7034 120.091 120.3528 119.777 119.87 120.321 119.8552 119.8236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 11 11 3 3 3 12 12 12 4 4 4 1 1 5 5 6 6 2 2 7 7 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 9 9 9 12 12 12 27 27 27 9 9 9 11 11 11 27 27 27 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 11 11 11 4 4 4 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 6 15 10 28 29 7 8 16 10 30 31 17 19 17 19 17 19 18 20 18 20 18 20 11 12 27 11 12 27 32 33 34 32 33 34 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 47 -178.7134 50.0944 -64.6618 -86.0006 152.3288 39.6073 -38.317 -169.1783 77.041 -98.5466 138.9835 26.1651 -79.3386 100.2596 30.7069 -149.6949 164.4195 -15.9823 -99.9288 80.6438 16.0879 -163.3395 150.9753 -28.4521 -73.6738 50.6937 169.6769 152.3661 -83.2664 35.7168 48.7672 -73.5776 166.1656 -176.5726 61.0825 -59.1742 69.3406 -52.5886 -170.3654 -66.4315 171.6393 53.8625 -58.1402 59.6515 177.3871 175.6861 -66.5221 51.2134 58.3532 176.1449 -66.1195 169.8369 -71.2946 47.144 -65.5056 53.3628 171.8015 51.3977 170.2662 -71.2952 179.2412 -1.0059 -0.3476 179.4054 -178.8405 0.8229 0.7454 -179.5912 179.4911 -1.2211 -1.0981 178.1897 -179.6429 0.8325 0.9436 -178.5809 -0.2281 179.6559 -179.9809 -0.0969 0.4262 -179.9283 -178.8626 0.7829 -0.5687 179.6057 179.7675 -0.0581 -0.1154 179.5445 179.4097 -0.9304 0.3953 -179.7527 -179.4882 0.3638 0.3756 -179.4551 -179.2679 0.9014 0.0108 -179.8412 179.8351 -0.0168 -0.5342 179.2966 179.8072 -0.362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 756 A 730 A 1160 756 3359.3669340559 47 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= 730 RedAO= T EigKep= 1.22D-06 NBF= 730 NBsUse= 729 1.00D-06 EigRej= 9.09D-07 NBFU= 729 Berny optimization. local minimum Step number 64 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00296 0.00353 0.00573 0.00823 0.00918 0.01024 0.01067 0.01438 0.01525 0.01722 0.02022 0.02114 0.02194 0.02211 0.02219 0.02256 0.02262 0.02270 0.02271 0.02280 0.02282 0.02286 0.02314 0.02316 0.02365 0.02420 0.02559 0.03040 0.04194 0.04591 0.04789 0.05323 0.05486 0.06011 0.07107 0.07163 0.07290 0.07666 0.07728 0.09191 0.11033 0.11641 0.11974 0.12224 0.12304 0.12939 0.13585 0.13905 0.15068 0.15345 0.15787 0.15836 0.15922 0.15977 0.15989 0.15998 0.16003 0.16008 0.16012 0.16031 0.16061 0.16095 0.16227 0.16267 0.16783 0.17367 0.18897 0.19587 0.19918 0.20330 0.20844 0.20983 0.21181 0.21762 0.21932 0.22026 0.22067 0.22246 0.22299 0.23773 0.23912 0.24750 0.24895 0.25428 0.27098 0.27847 0.28544 0.29575 0.30393 0.31101 0.33350 0.33463 0.33804 0.34490 0.34627 0.34687 0.34734 0.34780 0.34813 0.34853 0.35113 0.35770 0.35775 0.35789 0.35806 0.35829 0.35834 0.35870 0.35896 0.36168 0.36218 0.36976 0.39407 0.39680 0.40969 0.43275 0.43383 0.43569 0.43992 0.45792 0.46745 0.47775 0.47958 0.48023 0.48269 0.48459 0.53325 0.57235 0.64718 0.82421 0.88723 0.95023 0.96873 1.23624 -2.33535582e-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 R43 R44 R45 R46 R47 R48 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4.05488 3.47212 4.11446 3.47789 2.76374 2.77433 3.39981 2.77175 2.76302 3.39653 2.75613 2.75100 2.75450 2.90429 2.92113 2.05844 2.06744 2.06380 2.06619 2.06071 2.06488 2.08582 2.06507 2.08462 2.06417 2.06505 2.63427 2.62891 2.62744 2.63529 2.62872 2.04618 2.63203 2.04356 2.63272 2.04063 2.62863 2.04597 2.64045 2.04778 2.63193 2.04457 2.63298 2.04685 2.63906 2.04782 2.04852 2.04805 1.77083 1.74713 1.82242 1.91620 1.81986 2.11032 1.89986 1.87453 1.87791 1.83924 1.83020 2.13006 1.88609 1.87881 2.02954 1.97692 1.97250 1.95708 1.97254 1.85279 1.91599 1.87533 1.88510 2.02899 1.78985 1.89832 1.93894 1.93088 1.86599 2.02214 1.81905 1.85907 1.95254 1.92513 1.87701 1.93059 1.98902 1.90342 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-0.00000 -0.00002 -0.00000 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00002 0.00001 0.00005 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00005 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 4.05492 3.47210 4.11449 3.47789 2.76374 2.77433 3.39980 2.77174 2.76302 3.39652 2.75615 2.75100 2.75450 2.90429 2.92113 2.05844 2.06745 2.06380 2.06619 2.06071 2.06488 2.08582 2.06507 2.08462 2.06417 2.06506 2.63427 2.62892 2.62744 2.63529 2.62873 2.04618 2.63204 2.04356 2.63272 2.04063 2.62863 2.04597 2.64045 2.04778 2.63194 2.04457 2.63298 2.04686 2.63907 2.04783 2.04852 2.04805 1.77082 1.74713 1.82242 1.91618 1.81987 2.11033 1.89986 1.87453 1.87790 1.83928 1.83015 2.13005 1.88611 1.87881 2.02953 1.97693 1.97247 1.95707 1.97255 1.85280 1.91600 1.87533 1.88509 2.02900 1.78987 1.89830 1.93894 1.93088 1.86598 2.02212 1.81904 1.85909 1.95255 1.92513 1.87702 1.93060 1.98901 1.90342 1.88614 1.87135 1.87913 1.98744 1.90617 1.90483 1.89524 1.88598 1.88135 2.06970 2.07992 2.13323 2.07932 2.06814 2.13558 2.06796 2.09477 2.12040 2.06846 2.10189 2.11280 2.06981 2.10422 2.10900 2.06589 2.09612 2.12110 2.09734 2.08881 2.09703 2.09622 2.08312 2.10347 2.09650 2.08229 2.10440 2.09710 2.08877 2.09732 2.10151 2.08984 2.09183 2.10305 2.08984 2.09027 -3.05158 0.94500 -1.05868 -1.21698 2.94749 0.97561 -0.20705 -2.50470 1.79801 -1.58459 2.54549 0.56367 -1.47655 1.63809 0.46072 -2.70782 2.77375 -0.39480 -1.62101 1.50248 0.37831 -2.78138 2.70977 -0.44993 -1.30347 0.87346 2.93672 2.65151 -1.45473 0.60852 0.84548 -1.28368 2.89946 -3.10750 1.04653 -1.05352 1.15732 -0.96434 -3.01709 -1.19784 2.96369 0.91094 -0.91992 1.11760 -3.09595 -3.12779 -1.09027 0.97936 1.10952 -3.13614 -1.06651 2.84985 -1.35182 0.73667 -1.23423 0.84728 2.93577 0.80552 2.88704 -1.30766 3.11640 -0.03628 0.00263 3.13313 -3.11173 0.04856 0.00189 -3.12100 3.11064 -0.02264 -0.01212 3.13779 -3.11181 0.04288 0.01106 -3.11743 -0.00756 3.13233 -3.13790 0.00199 0.00422 -3.10774 3.13744 0.02549 -0.00148 -3.14019 3.12136 -0.01735 -0.00212 3.14052 3.12618 -0.01437 0.00808 -3.13687 -3.13180 0.00643 0.00435 -3.12979 3.11595 -0.01819 -0.00345 3.14150 3.13523 -0.00300 -0.00541 3.12872 3.13513 -0.01392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001447 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.765111e-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 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 11 4 12 5 6 15 7 8 16 10 13 14 11 12 27 28 29 30 31 32 33 34 35 36 37 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 2.1458 1.8374 2.1773 1.8404 1.4625 1.4681 1.7991 1.4667 1.4621 1.7974 1.4585 1.4558 1.4576 1.5369 1.5458 1.0893 1.094 1.0921 1.0934 1.0905 1.0927 1.1038 1.0928 1.1031 1.0923 1.0928 1.394 1.3912 1.3904 1.3945 1.3911 1.0828 1.3928 1.0814 1.3932 1.0799 1.391 1.0827 1.3973 1.0836 1.3928 1.0819 1.3933 1.0831 1.3965 1.0837 1.084 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 3 4 1 1 1 5 5 6 2 2 2 7 7 8 10 10 13 9 9 9 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 9 9 9 32 32 33 9 9 9 35 35 36 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 10 10 10 11 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120.1686 119.6803 120.151 120.1043 119.3539 120.5198 120.1203 119.306 120.5735 120.1548 119.6777 120.1674 120.4075 119.7391 119.8532 120.4962 119.739 119.7634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 11 11 11 3 3 3 12 12 12 4 4 4 1 1 5 5 6 6 2 2 7 7 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 9 9 9 12 12 12 27 27 27 9 9 9 11 11 11 27 27 27 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 11 11 11 4 4 4 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 6 15 10 28 29 7 8 16 10 30 31 17 19 17 19 17 19 18 20 18 20 18 20 11 12 27 11 12 27 32 33 34 32 33 34 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 -174.8381 54.1492 -60.6537 -69.7237 168.8837 55.903 -11.8767 -143.5225 103.0049 -90.7864 145.8497 32.3004 -84.5985 93.8572 26.3985 -155.1458 158.9249 -22.6194 -92.8759 86.0882 21.6783 -159.3576 155.2607 -25.7752 -74.6837 50.0454 168.2611 151.9179 -83.353 34.8627 48.4402 -73.5512 166.1244 -178.0472 59.9613 -60.363 66.2959 -55.2667 -172.8795 -68.6468 169.7907 52.1778 -52.7018 64.0383 -177.3799 -179.2035 -62.4634 56.1184 63.5766 -179.6833 -61.1015 163.2781 -77.459 42.2017 -70.7223 48.5406 168.2013 46.1473 165.4102 -74.9291 178.5576 -2.0786 0.1515 179.5154 -178.2903 2.7809 0.1068 -178.8221 178.227 -1.2983 -0.6952 179.7796 -178.2947 2.4559 0.6341 -178.6153 -0.4332 179.4688 -179.7873 0.1147 0.2423 -178.0586 179.7645 1.4635 -0.0834 -179.9184 178.8424 -0.9927 -0.1208 179.9389 179.1173 -0.823 0.4625 -179.7298 -179.439 0.3687 0.249 -179.3238 178.5299 -1.0429 -0.1981 179.9944 179.6348 -0.1727 -0.3107 179.2619 179.6293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0707724894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.4461999999998 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0.1936340 0.1606508 0.1173236 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= 742 739 740 741 742 MxSgAt= 47 MxSgA2= 47. 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= 730 RedAO= T EigKep= 1.15D-06 NBF= 730 NBsUse= 728 1.00D-06 EigRej= 6.91D-07 NBFU= 728 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= 753 753 753 753 753 MxSgAt= 47 MxSgA2= 47. 1 -1.19135463e+00 6.50284265e-01 -5.09244059e-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 43 44 45 46 47 16 16 16 16 8 8 8 8 7 6 6 6 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 1 1 1 0.012150111 -0.007239629 -0.004239571 -0.001144070 -0.012049321 0.007335592 0.002008215 -0.002962864 0.004517055 -0.000121453 -0.004274582 -0.004455148 -0.005745231 -0.006955347 -0.016145212 -0.003673099 0.017211383 0.003015180 0.013340598 0.011031791 0.000226873 -0.014424154 0.003689135 0.010901571 0.002217817 -0.001249526 -0.003491598 -0.006551647 0.001063238 0.001688552 0.000435921 -0.002159443 0.006575614 0.006073408 0.001344174 0.000975115 0.007551367 -0.004039227 0.002055119 -0.000361351 0.006201138 -0.006031890 -0.004114453 -0.000651272 0.001331195 -0.001975346 0.001887319 -0.003457433 0.001446636 -0.003696716 -0.004299088 0.006131096 0.002083913 -0.000290982 0.001404515 0.006142266 0.002067716 -0.004316549 -0.002485290 0.003584405 -0.000634790 -0.005000458 -0.000298482 0.002678703 0.001870033 -0.003640410 -0.001782649 0.002422342 0.004158676 -0.004542295 -0.001617810 -0.001155918 -0.002657888 -0.002771645 0.004002212 -0.002021691 0.000096378 -0.005009916 -0.000703300 -0.000231621 -0.000119179 0.000880826 0.000215641 -0.000323059 -0.000427667 0.000258383 -0.001142458 -0.000047337 -0.000757599 0.000034409 -0.000935288 0.000738209 -0.000271106 -0.000584994 -0.000974514 0.000644894 -0.000236479 0.002236618 0.001650633 0.001074910 0.000160539 -0.001448444 0.000046361 0.001232196 0.002503951 -0.001519646 0.000260682 -0.000375342 0.001528293 -0.000180797 -0.001011956 0.000550724 0.000761235 -0.001288061 0.000438891 -0.000179347 0.001610164 0.000409821 0.000631369 -0.001300070 0.000497306 -0.000034095 0.001506346 -0.000229834 -0.001495133 -0.000212629 0.000914072 0.000402451 -0.001102688 -0.000442349 0.000831748 0.001262996 -0.001325986 -0.000759335 -0.000270138 -0.000741361 -0.000764875 0.001184520 -0.000518683 -0.000241734 -0.001452015 0.017211383 0.004218738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2609.17108275359 -2609.17108827892 -0.000005525331 -2609.17108755332 0.000000725603 -2609.17108847310 -0.000000919783 -2609.17108847373 -0.000000000630 -2609.17108847566 -0.000000001928 -2609.17108847547 0.000000000186 -2609.17108847522 0.000000000253 -2609.17108847530 -0.000000000075 -2609.17108847565 -0.000000000352 -2609.17108847551 0.000000000136 -2609.17108847513 0.000000000384 -2609.17108848 12 2.602806571740e+03 -1.290054405417e+04 4.315385203817e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 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) PT413922.700S 2024-08-23T10:14:10.000 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 43 44 45 46 47 S S S S O O O O N C C C 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 H H H 0.509320 0.247614 -0.619928 -0.065270 -0.031419 0.102519 -0.051147 -0.090675 0.512473 -0.632646 -0.831187 -0.999394 -0.279713 -0.236689 1.020687 0.686317 0.236878 -0.394485 -0.535928 -0.296406 -0.283526 -0.279527 -0.570600 -0.276818 -0.132054 -0.218220 0.216883 0.218903 0.204933 0.226971 0.261187 0.142635 0.135880 0.148930 0.130404 0.159380 0.141562 0.168120 0.166222 0.206295 0.170571 0.138851 0.132738 0.142885 0.127609 0.137717 0.131149 -0.00000 -89.07210 -89.07033 -88.88192 -88.87930 -19.14429 -19.13979 -19.13830 -19.13583 -14.31685 -10.23401 -10.23306 -10.22663 -10.22631 -10.22371 -10.21267 -10.21230 -10.21141 -10.21010 -10.20900 -10.20726 -10.20644 -10.20637 -10.20527 -10.20220 -10.20022 -10.19082 -8.13611 -8.13412 -7.96770 -7.96493 -6.09852 -6.09822 -6.09694 -6.09647 -6.09623 -6.09507 -5.93199 -5.92940 -5.92789 -5.92525 -5.92097 -5.91786 -1.13200 -1.12879 -1.03196 -1.02735 -0.94191 -0.89771 -0.89603 -0.83619 -0.81506 -0.79978 -0.79213 -0.78439 -0.78270 -0.74715 -0.72020 -0.70599 -0.68568 -0.65550 -0.65031 -0.64328 -0.64173 -0.60560 -0.60277 -0.58283 -0.55795 -0.55541 -0.52421 -0.51171 -0.50861 -0.50189 -0.49913 -0.49621 -0.49203 -0.47879 -0.47572 -0.47337 -0.47085 -0.47019 -0.46649 -0.46070 -0.45621 -0.44673 -0.44214 -0.43095 -0.40895 -0.40373 -0.39971 -0.39813 -0.39801 -0.39322 -0.38410 -0.38255 -0.38142 -0.37641 -0.36958 -0.36322 -0.35292 -0.35005 -0.34456 -0.34162 -0.33229 -0.32834 -0.30920 -0.30638 -0.30306 -0.29896 -0.28846 -0.28387 -0.27389 -0.26053 -0.22287 -0.07991 -0.07594 -0.04994 -0.04693 -0.04354 -0.03724 -0.01396 -0.01103 0.00065 0.00135 0.00865 0.01163 0.01453 0.02090 0.02402 0.02675 0.03208 0.03592 0.04005 0.04147 0.04629 0.04733 0.05042 0.05254 0.05709 0.05994 0.06023 0.06621 0.06729 0.06947 0.07298 0.07337 0.07482 0.07772 0.07993 0.08402 0.08672 0.08998 0.09466 0.09629 0.09846 0.09950 0.09975 0.10610 0.10762 0.11237 0.11341 0.11567 0.11704 0.11924 0.12292 0.12743 0.12948 0.13068 0.13482 0.13696 0.14178 0.14422 0.14542 0.14733 0.15112 0.15544 0.15797 0.15885 0.16335 0.16473 0.16664 0.16782 0.17066 0.17519 0.17554 0.17764 0.17994 0.18430 0.18701 0.18902 0.19143 0.19408 0.19520 0.19730 0.19786 0.20128 0.20169 0.20589 0.20654 0.21073 0.21286 0.21458 0.21713 0.21965 0.22025 0.22260 0.22760 0.22921 0.23293 0.23413 0.23866 0.24118 0.24617 0.24728 0.24977 0.25159 0.25561 0.25671 0.25913 0.26046 0.26363 0.26606 0.26826 0.26915 0.27040 0.27425 0.27606 0.27801 0.28171 0.28527 0.28739 0.28918 0.29348 0.30005 0.30115 0.30456 0.30801 0.31111 0.31295 0.31647 0.31909 0.32026 0.32568 0.32847 0.33324 0.33625 0.33908 0.34317 0.34365 0.35010 0.35085 0.35428 0.35695 0.36316 0.36784 0.36949 0.37641 0.38360 0.38568 0.38935 0.39352 0.40199 0.40300 0.40616 0.41070 0.41819 0.42086 0.42424 0.43039 0.43189 0.43375 0.44245 0.44680 0.45409 0.45836 0.46496 0.47009 0.47699 0.47992 0.48602 0.49077 0.50148 0.50415 0.50849 0.51081 0.52463 0.53260 0.53534 0.53913 0.54265 0.54745 0.55268 0.56409 0.56698 0.56917 0.57357 0.58359 0.58774 0.59062 0.59714 0.59913 0.60026 0.61079 0.61926 0.61994 0.62200 0.62941 0.63258 0.63721 0.64400 0.65024 0.65662 0.66248 0.66384 0.66807 0.66849 0.67186 0.67945 0.68322 0.68575 0.69314 0.69445 0.69952 0.70066 0.70315 0.71052 0.71277 0.71428 0.71991 0.72602 0.73229 0.73638 0.74016 0.74607 0.74879 0.75282 0.75927 0.76416 0.76653 0.76920 0.77575 0.78200 0.78434 0.78901 0.79937 0.80042 0.81044 0.81633 0.81736 0.81938 0.82519 0.83281 0.83704 0.84089 0.84855 0.85478 0.86125 0.86365 0.87031 0.87774 0.88345 0.88829 0.88961 0.90480 0.91129 0.92275 0.92546 0.92824 0.92889 0.93687 0.94199 0.94664 0.95349 0.95801 0.96103 0.97321 0.98512 0.99095 0.99899 1.00233 1.01311 1.01609 1.01868 1.02620 1.03224 1.03540 1.04246 1.05744 1.06235 1.06431 1.07417 1.07612 1.08253 1.09046 1.09475 1.10428 1.10720 1.11685 1.11966 1.13227 1.13964 1.14601 1.14686 1.15036 1.16691 1.17685 1.18484 1.19080 1.19909 1.21375 1.22015 1.22692 1.22997 1.23250 1.24785 1.25166 1.25977 1.26644 1.27132 1.28108 1.29063 1.30511 1.31744 1.32214 1.33927 1.36368 1.37524 1.39733 1.40867 1.41896 1.42801 1.46454 1.46991 1.47766 1.48893 1.49215 1.50207 1.51062 1.52062 1.52286 1.52789 1.53144 1.53654 1.54301 1.55700 1.56102 1.56518 1.57492 1.57834 1.58472 1.58721 1.59465 1.60176 1.60736 1.61861 1.62644 1.63024 1.63161 1.63886 1.64587 1.64782 1.65439 1.66273 1.67130 1.67531 1.68231 1.69129 1.69538 1.70297 1.70968 1.71642 1.72079 1.73063 1.74034 1.74326 1.74539 1.75132 1.75815 1.76395 1.76959 1.77118 1.78306 1.79655 1.80456 1.81368 1.81910 1.82601 1.82872 1.83629 1.84689 1.86369 1.86939 1.87723 1.88486 1.89356 1.90494 1.90919 1.90999 1.91308 1.91797 1.93008 1.93908 1.94445 1.95036 1.95631 1.96279 1.96544 1.97754 1.98328 1.99166 1.99398 2.01160 2.01450 2.01913 2.02712 2.03074 2.04208 2.04349 2.05594 2.06320 2.07119 2.07526 2.08224 2.08913 2.09089 2.10305 2.11412 2.13213 2.14725 2.15599 2.16462 2.19055 2.20624 2.22085 2.26215 2.28195 2.28592 2.29092 2.31181 2.31255 2.32718 2.33171 2.34172 2.35534 2.37943 2.38954 2.40535 2.42372 2.43031 2.43757 2.46997 2.47535 2.48629 2.49624 2.50628 2.51388 2.51708 2.53489 2.54842 2.55063 2.57531 2.59062 2.60206 2.60306 2.62700 2.64311 2.65034 2.65603 2.66772 2.67728 2.68588 2.68997 2.69723 2.70907 2.71343 2.72643 2.73884 2.74092 2.74418 2.75796 2.76412 2.77343 2.77950 2.78328 2.79278 2.80184 2.80385 2.80880 2.81221 2.81815 2.82192 2.82573 2.82779 2.83661 2.84207 2.84412 2.84977 2.85318 2.85989 2.86645 2.87463 2.87796 2.88347 2.89256 2.89404 2.89933 2.90761 2.91377 2.91910 2.92932 2.93518 2.94512 2.95132 2.96687 2.97855 2.99304 3.00387 3.01257 3.01488 3.03880 3.04284 3.06263 3.07757 3.08740 3.10031 3.11501 3.12101 3.15313 3.17059 3.19065 3.19816 3.23449 3.24249 3.28200 3.34728 3.35060 3.37502 3.37941 3.40614 3.48573 3.49316 3.50272 3.53054 3.53218 3.55146 3.55404 3.58068 3.59365 3.60888 3.63285 3.64289 3.71824 3.73999 3.74852 3.77063 3.78815 3.79691 3.80336 3.83033 3.85184 3.97440 3.98432 4.01917 4.02343 4.05746 4.12769 4.13150 4.14135 4.15525 4.17715 4.28031 4.81905 4.82397 4.88390 4.91100 5.04166 5.06292 5.08321 5.09505 5.09826 5.12078 5.14960 5.15352 5.17082 5.18157 5.29537 5.34014 7.96542 7.98803 8.18191 8.21958 17.34012 17.35160 17.35552 17.38843 17.40988 17.43977 17.44798 17.46664 17.48480 17.48761 17.57014 17.58267 23.57658 23.60260 23.81667 23.86015 23.86883 23.93698 23.94372 23.94577 23.95754 23.96383 23.97576 24.05199 24.05501 24.07394 24.07436 24.16898 24.17469 35.56937 49.88058 49.89578 49.91627 49.93495 189.15594 189.18280 189.30173 189.35138 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 43 44 45 46 47 S S S S O O O O N C C C 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 H H H 0.319956 0.278247 -0.339743 -0.286293 -0.084412 0.024609 -0.050163 0.002873 0.593052 -0.880826 -0.677199 -0.958482 -0.253248 -0.186236 0.667424 0.286053 -0.212499 -0.608352 0.636041 0.246790 -0.279873 -0.299268 -0.620497 -0.283863 -0.346383 -0.290854 0.190808 0.218599 0.220577 0.222462 0.266264 0.145809 0.133589 0.149399 0.148577 0.160872 0.137797 0.171497 0.193352 0.228435 0.172240 0.141011 0.150108 0.140100 0.135347 0.138233 0.138070 -0.00000 -9.56367786e-01 -6.59450040e-01 -1.12408785e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4308 -1.6762 -2.8571 4.1087 -213.8082 -162.9739 -183.2291 15.3875 15.0890 -5.0840 -27.1378 23.6964 3.4413 15.3875 15.0890 -5.0840 -100.7104 -2.3681 12.8121 4.5706 -6.0123 -32.9377 0.7317 -3.2949 -18.3011 -10.4948 -6629.6426 -4976.2098 -2106.0320 234.4261 219.2268 42.7653 31.6596 -2.3157 8.7332 -1949.3002 -1472.0207 -1144.3217 14.3935 27.9048 77.8083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-GRINYON ALCAMI Optimization Bensultap CONF34 gas EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] 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 0 0 0 0 0 410.4461999999998 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Optimization Bensultap CONF34 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 43 44 45 46 47 32 32 32 32 16 16 16 16 14 12 12 12 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 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 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 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 11 4 12 5 6 15 7 8 16 10 13 14 11 12 27 28 29 30 31 32 33 34 35 36 37 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 2.1458 1.8374 2.1773 1.8404 1.4625 1.4681 1.7991 1.4667 1.4621 1.7974 1.4585 1.4558 1.4576 1.5369 1.5458 1.0893 1.094 1.0921 1.0934 1.0905 1.0927 1.1038 1.0928 1.1031 1.0923 1.0928 1.394 1.3912 1.3904 1.3945 1.3911 1.0828 1.3928 1.0814 1.3932 1.0799 1.391 1.0827 1.3973 1.0836 1.3928 1.0819 1.3933 1.0831 1.3965 1.0837 1.084 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 3 4 1 1 1 5 5 6 2 2 2 7 7 8 10 10 13 9 9 9 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 9 9 9 32 32 33 9 9 9 35 35 36 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 5 6 15 6 15 15 7 8 16 8 16 16 13 14 14 11 12 27 12 27 27 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 101.4613 100.1031 104.4167 109.79 104.2704 120.9127 108.8541 107.4026 107.5964 105.381 104.8626 122.0432 108.0651 107.6476 116.2843 113.2689 113.0158 112.1326 113.0182 106.1569 109.7784 107.4487 108.0082 116.2527 102.551 108.7656 111.0931 110.6312 106.9134 115.8599 104.2241 106.5169 111.8722 110.302 107.5449 110.6146 113.9625 109.0577 108.0676 107.2208 107.6666 113.8722 109.2148 109.1388 108.59 108.0587 107.7931 118.5847 119.171 122.2254 119.1356 118.4956 122.3602 118.4853 120.0215 121.49 118.514 120.4288 121.0555 118.5913 120.5628 120.8371 118.3666 120.0984 121.5306 120.1686 119.6803 120.151 120.1043 119.3539 120.5198 120.1203 119.306 120.5735 120.1548 119.6777 120.1674 120.4075 119.7391 119.8532 120.4962 119.739 119.7634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 11 11 3 3 3 12 12 12 4 4 4 1 1 5 5 6 6 2 2 7 7 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 9 9 9 12 12 12 27 27 27 9 9 9 11 11 11 27 27 27 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 11 11 11 4 4 4 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 6 15 10 28 29 7 8 16 10 30 31 17 19 17 19 17 19 18 20 18 20 18 20 11 12 27 11 12 27 32 33 34 32 33 34 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 47 -174.8381 54.1492 -60.6537 -69.7237 168.8837 55.903 -11.8767 -143.5225 103.0049 -90.7864 145.8497 32.3004 -84.5985 93.8572 26.3985 -155.1458 158.9249 -22.6194 -92.8759 86.0882 21.6783 -159.3576 155.2607 -25.7752 -74.6837 50.0454 168.2611 151.9179 -83.353 34.8627 48.4402 -73.5512 166.1244 -178.0472 59.9613 -60.363 66.2959 -55.2667 -172.8795 -68.6468 169.7907 52.1778 -52.7018 64.0383 -177.3799 -179.2035 -62.4634 56.1184 63.5766 -179.6833 -61.1015 163.2781 -77.459 42.2017 -70.7223 48.5406 168.2013 46.1473 165.4102 -74.9291 178.5576 -2.0786 0.1515 179.5154 -178.2903 2.7809 0.1068 -178.8221 178.227 -1.2983 -0.6952 179.7796 -178.2947 2.4559 0.6341 -178.6153 -0.4332 179.4688 -179.7873 0.1147 0.2423 -178.0586 179.7645 1.4635 -0.0834 -179.9184 178.8424 -0.9927 -0.1208 179.9389 179.1173 -0.823 0.4625 -179.7298 -179.439 0.3687 0.249 -179.3238 178.5299 -1.0429 -0.1981 179.9944 179.6348 -0.1727 -0.3107 179.2619 179.6293 -0.798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00187 0.00280 0.00319 0.00377 0.00503 0.00553 0.00752 0.00998 0.01307 0.01427 0.01490 0.01538 0.01695 0.01712 0.01730 0.01746 0.01989 0.02021 0.02270 0.02303 0.02341 0.02517 0.02547 0.02688 0.02750 0.02822 0.02899 0.02933 0.03066 0.03999 0.04237 0.04315 0.04681 0.05065 0.05589 0.05954 0.06160 0.06233 0.06300 0.06318 0.08382 0.08873 0.09251 0.09428 0.10041 0.10983 0.11017 0.11463 0.11518 0.11602 0.11739 0.11768 0.11939 0.12279 0.12292 0.12394 0.12574 0.12584 0.12638 0.13182 0.13497 0.13685 0.14246 0.15447 0.15513 0.15675 0.16469 0.16895 0.17339 0.17534 0.17639 0.17828 0.18382 0.18758 0.19334 0.19463 0.19475 0.19592 0.19799 0.19888 0.20173 0.20371 0.20547 0.20884 0.21226 0.21860 0.24225 0.26306 0.26535 0.28023 0.28384 0.28554 0.28996 0.30195 0.30598 0.30945 0.33026 0.33092 0.33191 0.33320 0.33387 0.33599 0.33866 0.34190 0.34550 0.35596 0.35618 0.35663 0.35731 0.35880 0.35900 0.36093 0.36131 0.36200 0.36444 0.36497 0.36896 0.38066 0.41245 0.41297 0.41403 0.41552 0.46381 0.46428 0.46576 0.46630 0.50552 0.50800 0.54345 0.55882 0.56005 0.57809 0.58006 0.67547 1.19719 Angle between quadratic step and forces= 76.73 degrees. 1 2 0.00047410 0.00000009 0.00000003 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 R43 R44 R45 R46 R47 R48 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4.05488 3.47212 4.11446 3.47789 2.76374 2.77433 3.39981 2.77175 2.76302 3.39653 2.75613 2.75100 2.75450 2.90429 2.92113 2.05844 2.06744 2.06380 2.06619 2.06071 2.06488 2.08582 2.06507 2.08462 2.06417 2.06505 2.63427 2.62891 2.62744 2.63529 2.62872 2.04618 2.63203 2.04356 2.63272 2.04063 2.62863 2.04597 2.64045 2.04778 2.63193 2.04457 2.63298 2.04685 2.63906 2.04782 2.04852 2.04805 1.77083 1.74713 1.82242 1.91620 1.81986 2.11032 1.89986 1.87453 1.87791 1.83924 1.83020 2.13006 1.88609 1.87881 2.02954 1.97692 1.97250 1.95708 1.97254 1.85279 1.91599 1.87533 1.88510 2.02899 1.78985 1.89832 1.93894 1.93088 1.86599 2.02214 1.81905 1.85907 1.95254 1.92513 1.87701 1.93059 1.98902 1.90342 1.88614 1.87136 1.87914 1.98745 1.90616 1.90483 1.89525 1.88598 1.88134 2.06969 2.07993 2.13324 2.07931 2.06814 2.13559 2.06796 2.09477 2.12040 2.06846 2.10188 2.11282 2.06981 2.10422 2.10901 2.06589 2.09611 2.12111 2.09734 2.08881 2.09703 2.09621 2.08312 2.10347 2.09649 2.08228 2.10440 2.09710 2.08877 2.09732 2.10151 2.08984 2.09183 2.10306 2.08984 2.09027 -3.05150 0.94508 -1.05861 -1.21691 2.94758 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5.545644 2.479300 7.178784 2.483867 5.154476 0.000000 7.095818 6.506121 5.150111 5.635747 5.708454 4.392385 6.260700 6.243376 7.570866 6.718482 7.036882 7.245127 8.984976 7.303324 4.761678 3.838897 5.580226 3.393606 4.235126 3.395441 5.888636 2.147530 4.649657 2.151182 5.473133 1.083782 5.676683 8.115217 6.614713 8.227892 7.495927 9.332429 9.357002 9.602865 7.472567 6.355836 8.118053 6.232562 4.295129 3.939017 4.302692 6.730674 2.479892 4.702329 2.479152 6.082406 0.000000 C17H21NO4S4 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 0 0 0 0 0 410.4461999999998 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0.1936340 0.1606508 0.1173236 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= 730 RedAO= T EigKep= 1.15D-06 NBF= 730 NBsUse= 728 1.00D-06 EigRej= 6.91D-07 NBFU= 728 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= 753 753 753 753 753 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.17108847568 -2609.17108847555 0.000000000136 -2609.17108848 2 2.602806571712e+03 -1.290054405399e+04 4.315385203668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14490 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 141 IRICut= 352 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.74% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.95D-14 1.00D-09 XBig12= 3.62D+02 4.66D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.95D-14 1.00D-09 XBig12= 9.86D+01 1.36D+00. 141 vectors produced by pass 2 Test12= 6.95D-14 1.00D-09 XBig12= 9.88D-01 5.86D-02. 141 vectors produced by pass 3 Test12= 6.95D-14 1.00D-09 XBig12= 4.63D-03 5.03D-03. 141 vectors produced by pass 4 Test12= 6.95D-14 1.00D-09 XBig12= 2.48D-05 2.83D-04. 135 vectors produced by pass 5 Test12= 6.95D-14 1.00D-09 XBig12= 4.80D-08 1.37D-05. 56 vectors produced by pass 6 Test12= 6.95D-14 1.00D-09 XBig12= 6.01D-11 5.98D-07. 3 vectors produced by pass 7 Test12= 6.95D-14 1.00D-09 XBig12= 7.56D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 899 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.990 11.222 328.334 -7.228 8.604 258.135 477.193 -0.430 512.352 -21.224 28.495 466.766 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT65152.800S 2024-08-23T12:34:20.000 -89.07210 -89.07033 -88.88192 -88.87930 -19.14429 -19.13979 -19.13830 -19.13583 -14.31685 -10.23401 -10.23306 -10.22663 -10.22631 -10.22371 -10.21267 -10.21230 -10.21141 -10.21010 -10.20900 -10.20726 -10.20644 -10.20637 -10.20527 -10.20220 -10.20022 -10.19082 -8.13611 -8.13412 -7.96770 -7.96493 -6.09852 -6.09822 -6.09694 -6.09647 -6.09623 -6.09507 -5.93199 -5.92940 -5.92789 -5.92525 -5.92097 -5.91786 -1.13200 -1.12879 -1.03196 -1.02735 -0.94191 -0.89771 -0.89603 -0.83619 -0.81506 -0.79978 -0.79213 -0.78439 -0.78270 -0.74715 -0.72020 -0.70599 -0.68568 -0.65550 -0.65031 -0.64328 -0.64173 -0.60560 -0.60277 -0.58283 -0.55795 -0.55541 -0.52421 -0.51171 -0.50861 -0.50189 -0.49913 -0.49621 -0.49203 -0.47879 -0.47572 -0.47337 -0.47085 -0.47019 -0.46649 -0.46070 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0.71991 0.72602 0.73229 0.73638 0.74016 0.74607 0.74879 0.75282 0.75927 0.76416 0.76653 0.76920 0.77575 0.78200 0.78434 0.78901 0.79937 0.80042 0.81044 0.81633 0.81736 0.81938 0.82519 0.83281 0.83704 0.84089 0.84855 0.85478 0.86125 0.86365 0.87031 0.87774 0.88345 0.88829 0.88961 0.90480 0.91129 0.92275 0.92546 0.92824 0.92889 0.93687 0.94199 0.94664 0.95349 0.95801 0.96103 0.97321 0.98512 0.99095 0.99899 1.00233 1.01311 1.01609 1.01868 1.02620 1.03224 1.03540 1.04246 1.05744 1.06235 1.06431 1.07417 1.07612 1.08253 1.09046 1.09475 1.10428 1.10720 1.11685 1.11966 1.13227 1.13964 1.14601 1.14686 1.15036 1.16691 1.17685 1.18484 1.19080 1.19909 1.21375 1.22015 1.22692 1.22997 1.23250 1.24785 1.25166 1.25977 1.26644 1.27132 1.28108 1.29063 1.30511 1.31744 1.32214 1.33927 1.36368 1.37524 1.39733 1.40867 1.41896 1.42801 1.46454 1.46991 1.47766 1.48893 1.49215 1.50207 1.51062 1.52062 1.52286 1.52789 1.53144 1.53654 1.54301 1.55700 1.56102 1.56518 1.57492 1.57834 1.58472 1.58721 1.59465 1.60176 1.60736 1.61861 1.62644 1.63024 1.63161 1.63886 1.64587 1.64782 1.65439 1.66273 1.67130 1.67531 1.68231 1.69129 1.69538 1.70297 1.70968 1.71642 1.72079 1.73063 1.74034 1.74326 1.74539 1.75132 1.75815 1.76395 1.76959 1.77118 1.78306 1.79655 1.80456 1.81368 1.81910 1.82601 1.82872 1.83629 1.84689 1.86369 1.86939 1.87723 1.88486 1.89356 1.90494 1.90919 1.90999 1.91308 1.91797 1.93008 1.93908 1.94445 1.95036 1.95631 1.96279 1.96544 1.97754 1.98328 1.99166 1.99398 2.01160 2.01450 2.01913 2.02712 2.03074 2.04208 2.04349 2.05594 2.06320 2.07119 2.07526 2.08224 2.08913 2.09089 2.10305 2.11412 2.13213 2.14725 2.15599 2.16462 2.19055 2.20624 2.22085 2.26215 2.28195 2.28592 2.29092 2.31181 2.31255 2.32718 2.33171 2.34172 2.35534 2.37943 2.38954 2.40535 2.42372 2.43031 2.43757 2.46997 2.47535 2.48629 2.49624 2.50628 2.51388 2.51708 2.53489 2.54842 2.55063 2.57531 2.59062 2.60206 2.60306 2.62700 2.64311 2.65034 2.65603 2.66772 2.67728 2.68588 2.68997 2.69723 2.70907 2.71343 2.72643 2.73884 2.74092 2.74418 2.75796 2.76412 2.77343 2.77950 2.78328 2.79278 2.80184 2.80385 2.80880 2.81221 2.81815 2.82192 2.82573 2.82779 2.83661 2.84207 2.84412 2.84977 2.85318 2.85989 2.86645 2.87463 2.87796 2.88347 2.89256 2.89404 2.89933 2.90761 2.91377 2.91910 2.92932 2.93518 2.94512 2.95132 2.96687 2.97855 2.99304 3.00387 3.01257 3.01488 3.03880 3.04284 3.06263 3.07757 3.08740 3.10031 3.11501 3.12101 3.15313 3.17059 3.19065 3.19816 3.23449 3.24249 3.28200 3.34728 3.35060 3.37502 3.37941 3.40614 3.48573 3.49316 3.50272 3.53054 3.53218 3.55146 3.55404 3.58068 3.59365 3.60888 3.63285 3.64289 3.71824 3.73999 3.74852 3.77063 3.78815 3.79691 3.80336 3.83033 3.85184 3.97440 3.98432 4.01917 4.02343 4.05746 4.12769 4.13150 4.14135 4.15525 4.17715 4.28031 4.81905 4.82397 4.88390 4.91100 5.04166 5.06292 5.08321 5.09505 5.09826 5.12078 5.14960 5.15352 5.17082 5.18157 5.29537 5.34014 7.96542 7.98803 8.18191 8.21958 17.34012 17.35160 17.35552 17.38843 17.40988 17.43977 17.44798 17.46664 17.48480 17.48761 17.57014 17.58267 23.57658 23.60260 23.81667 23.86015 23.86883 23.93698 23.94372 23.94577 23.95754 23.96383 23.97576 24.05199 24.05501 24.07394 24.07436 24.16898 24.17469 35.56937 49.88058 49.89578 49.91627 49.93495 189.15594 189.18280 189.30173 189.35138 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 43 44 45 46 47 S S S S O O O O N C C C 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 H H H 0.319956 0.278247 -0.339743 -0.286293 -0.084412 0.024609 -0.050163 0.002873 0.593052 -0.880826 -0.677199 -0.958482 -0.253248 -0.186236 0.667424 0.286053 -0.212499 -0.608352 0.636041 0.246790 -0.279873 -0.299268 -0.620497 -0.283863 -0.346383 -0.290854 0.190808 0.218599 0.220577 0.222462 0.266264 0.145809 0.133589 0.149399 0.148577 0.160872 0.137797 0.171497 0.193352 0.228435 0.172240 0.141011 0.150108 0.140100 0.135347 0.138233 0.138070 -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 25 26 S S S S O O O O N C C C C C C C C C C C C C C C C C 0.319956 0.278247 -0.339743 -0.286293 -0.084412 0.024609 -0.050163 0.002873 0.593052 -0.690018 -0.238022 -0.469756 0.175549 0.261010 0.667424 0.286053 -0.041002 -0.415000 0.864476 0.419030 -0.138862 -0.149160 -0.480397 -0.148516 -0.208150 -0.152784 -0.00000 -9.56367786e-01 -6.59450055e-01 -1.12408785e+00 2.95989622e+02 1.12218715e+01 3.28334234e+02 -7.22795157e+00 8.60442954e+00 2.58134599e+02 -5.3515 -0.0030 -0.0021 -0.0015 1.6549 3.3123 11.8796 22.9314 43.5207 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7670 22.9264 43.5200 44.8105 49.4101 61.0964 67.2232 68.7939 76.0558 92.9022 101.2696 132.7877 149.8704 181.3165 188.8096 193.1609 213.5451 224.2340 236.4584 241.5719 245.4282 253.5075 285.7364 295.8457 307.5174 309.2041 332.9809 338.8002 342.2195 377.7251 412.6088 415.3246 416.7642 422.7025 444.4312 455.0031 460.4701 476.4727 518.4001 521.4056 526.3333 576.1874 588.6539 626.0382 627.7428 695.7006 696.6063 698.4850 714.4062 716.1617 734.1324 759.5903 761.1424 761.9362 833.2194 854.5923 859.9576 924.0210 947.4778 948.6569 996.0748 999.9071 1007.7093 1013.8772 1014.6193 1015.3787 1016.0816 1031.2200 1040.1999 1041.8301 1064.5983 1067.6128 1069.9527 1089.7817 1107.3682 1108.4982 1111.4276 1113.6556 1122.4920 1176.3623 1179.8486 1192.9311 1195.9858 1196.2464 1209.6882 1211.4157 1275.1768 1278.6657 1282.2512 1293.8705 1306.0566 1321.1640 1333.8020 1334.3628 1349.9286 1350.8283 1378.8859 1427.0588 1448.5625 1458.1572 1464.9870 1477.1019 1478.4257 1484.2164 1486.4250 1501.3435 1506.1856 1506.8878 1507.7607 1521.9308 1620.6304 1621.3862 1625.3861 1625.8845 2928.4039 2941.2190 3043.0140 3050.4957 3053.1362 3055.4320 3090.1273 3092.0850 3097.1524 3107.5463 3117.2482 3169.8783 3172.1097 3183.5290 3186.5387 3193.3177 3200.4760 3202.1157 3203.8830 3217.0194 3236.5762 6.1345 5.5959 5.3972 5.2713 5.9921 4.3943 4.5926 4.7830 3.8949 4.4872 7.7966 7.0854 6.9794 5.6914 6.2928 4.8741 3.0651 4.3780 3.4536 1.8281 1.0882 5.8036 4.1208 3.6751 8.6579 7.4708 4.8987 4.5674 7.1959 3.9939 2.9084 3.8554 3.8436 6.4180 3.0767 4.5661 4.2666 4.2924 12.5963 4.6304 4.9332 8.5692 9.1866 6.4705 6.4675 2.7553 3.1433 2.6282 5.9651 5.7488 4.4104 1.4861 2.5680 1.5015 2.0391 1.2484 1.2416 2.3209 1.3330 1.3283 1.3938 1.3753 2.8653 1.6434 3.1794 3.4018 1.5889 2.8904 3.7772 3.8733 1.8167 3.2290 3.0772 2.2563 1.8076 1.6190 4.7440 3.4992 1.2549 1.1714 1.3701 1.1345 1.1566 1.5563 1.1548 1.1552 4.5719 1.7096 4.3903 1.6784 1.5689 1.9331 2.8132 2.4334 1.9847 1.7563 1.2424 1.2740 1.1377 1.0932 1.1086 2.1432 2.1462 1.1689 1.0417 1.0569 1.4126 1.5330 1.6883 1.0540 5.2435 5.2598 5.6847 5.7160 1.0607 1.0588 1.0619 1.0630 1.0697 1.0737 1.1007 1.1006 1.1035 1.0941 1.0940 1.0868 1.0872 1.0903 1.0916 1.0945 1.0937 1.0954 1.0923 1.0953 1.0911 0.0005 0.0017 0.0060 0.0062 0.0086 0.0097 0.0122 0.0133 0.0133 0.0228 0.0471 0.0736 0.0924 0.1102 0.1322 0.1071 0.0824 0.1297 0.1138 0.0629 0.0386 0.2198 0.1982 0.1895 0.4824 0.4208 0.3200 0.3089 0.4965 0.3357 0.2917 0.3918 0.3933 0.6756 0.3580 0.5570 0.5330 0.5742 1.9945 0.7417 0.8052 1.6762 1.8755 1.4941 1.5016 0.7857 0.8987 0.7555 1.7937 1.7372 1.4005 0.5052 0.8766 0.5136 0.8341 0.5372 0.5410 1.1675 0.7051 0.7043 0.8148 0.8101 1.7143 0.9954 1.9284 2.0664 0.9665 1.8110 2.4080 2.4770 1.2131 2.1684 2.0756 1.5788 1.3060 1.1721 3.4527 2.5570 0.9316 0.9551 1.1237 0.9512 0.9748 1.3122 0.9956 0.9988 4.3801 1.6469 4.2530 1.6555 1.5768 1.9880 2.9488 2.5527 2.1309 1.8882 1.3917 1.5286 1.4066 1.3695 1.4018 2.7551 2.7639 1.5171 1.3560 1.4036 1.8881 2.0509 2.2613 1.4385 8.1141 8.1468 8.8485 8.9026 5.3595 5.3965 5.7936 5.8278 5.8749 5.9059 6.1927 6.2000 6.2368 6.2251 6.2633 6.4343 6.4454 6.5104 6.5306 6.5758 6.6003 6.6173 6.6063 6.6787 6.7341 1.6104 0.5583 0.6504 1.4429 1.4487 0.3628 0.8936 0.0547 0.2235 1.6496 0.5952 1.7352 1.3652 1.3425 1.1979 0.5508 0.1400 1.0506 0.7167 0.7633 0.1722 0.0847 1.6772 0.8564 1.9536 2.4635 0.7573 1.7629 0.3795 3.4344 0.1482 0.6891 1.9193 0.8882 3.3953 8.7597 9.7916 7.1796 60.9809 29.6672 23.0052 91.2171 278.5601 0.0484 0.2825 10.4320 21.9913 26.1469 11.4008 71.5813 6.2438 39.9859 5.2348 12.1574 14.7355 0.9067 0.0286 2.0715 0.6600 0.4868 0.8015 0.3875 5.3981 2.7511 2.6531 3.6338 1.1702 21.4037 11.9275 16.3774 1.6942 69.7477 80.0648 37.1846 35.4191 2.7738 125.7457 92.0903 5.5765 2.9457 10.0409 0.1565 2.4116 18.5392 1.6784 1.2520 157.3821 34.7695 86.9365 70.5158 46.3885 19.8010 0.4241 0.3463 0.4590 3.9599 0.0721 4.5962 0.0669 7.4417 5.5111 18.4605 13.4746 0.0600 8.1498 16.7353 13.5527 9.1036 1.0046 11.0668 0.6970 2.3447 0.1243 0.1295 78.2629 78.7265 6.2095 8.2783 27.7757 26.1806 15.2908 9.0170 33.7656 5.1694 2.1065 1.3160 1.9795 11.5182 6.6071 6.1803 2.2520 5.2272 2.5243 2.6377 5.5488 -0.03 -0.00 -0.01 -0.02 0.01 -0.02 -0.05 -0.01 -0.01 0.02 -0.05 -0.09 -0.07 -0.02 -0.05 -0.07 0.00 0.03 0.15 -0.07 -0.14 -0.09 -0.12 -0.14 -0.03 -0.07 0.09 -0.03 -0.04 0.04 -0.02 0.00 0.01 -0.01 -0.02 0.04 0.01 -0.05 0.14 -0.06 -0.13 0.10 0.00 0.00 -0.02 0.02 0.04 0.00 0.03 0.01 -0.08 0.11 0.11 0.01 0.02 0.01 0.03 -0.06 0.03 0.06 0.07 0.02 -0.09 0.10 0.18 0.08 0.07 0.02 0.01 -0.06 0.11 0.14 0.09 0.02 -0.05 0.02 0.18 0.14 -0.05 -0.07 0.00 0.01 0.02 0.03 -0.02 0.02 -0.02 0.01 0.02 0.07 -0.02 -0.05 0.07 0.03 -0.01 0.13 0.01 -0.05 0.17 0.00 -0.07 0.17 -0.06 -0.15 0.12 -0.10 -0.14 0.06 -0.05 -0.15 0.13 0.01 0.00 -0.12 0.18 0.11 -0.04 0.00 0.01 0.07 -0.12 -0.02 0.05 0.09 0.02 -0.14 0.16 0.24 0.09 0.08 0.02 0.05 -0.12 0.10 0.18 0.13 0.03 -0.06 0.02 0.24 0.20 0.01 -0.01 -0.12 0.10 0.06 -0.02 -0.01 0.06 -0.03 0.04 0.00 -0.01 -0.01 0.10 -0.04 -0.02 0.09 -0.01 0.05 -0.03 0.02 0.03 -0.01 -0.01 -0.03 -0.06 0.07 0.01 -0.02 0.01 0.05 -0.01 -0.05 0.05 0.03 0.04 -0.01 -0.02 0.14 -0.09 -0.11 0.10 -0.01 -0.01 0.04 -0.00 0.01 -0.05 -0.03 -0.11 0.16 -0.01 0.01 -0.05 -0.00 0.05 -0.01 -0.03 0.02 -0.07 -0.04 -0.17 0.22 -0.05 0.02 -0.09 -0.01 -0.00 0.04 -0.06 0.03 -0.11 -0.03 -0.11 0.16 -0.07 0.03 -0.11 -0.00 -0.06 -0.03 0.08 0.00 -0.04 0.06 -0.00 -0.06 0.09 0.07 0.07 0.03 0.02 0.09 0.02 0.01 0.11 0.00 0.01 0.19 -0.05 -0.05 0.17 -0.08 -0.10 0.15 -0.13 -0.14 0.05 -0.13 -0.13 0.14 -0.04 -0.15 0.20 0.01 -0.00 -0.03 0.01 0.12 -0.10 -0.02 0.02 -0.07 -0.05 -0.25 0.31 -0.06 0.02 -0.09 -0.00 0.04 -0.00 -0.08 0.04 -0.13 -0.03 -0.15 0.20 -0.10 0.04 -0.14 0.00 -0.01 0.03 -0.04 0.04 0.03 0.03 -0.03 0.01 -0.05 -0.06 -0.01 0.02 -0.07 0.00 0.03 0.01 0.02 0.03 -0.10 0.00 -0.11 -0.09 -0.06 0.00 0.12 -0.03 0.01 0.08 0.04 0.02 0.03 0.04 0.02 0.04 0.06 -0.02 0.08 -0.10 0.01 0.21 -0.03 0.07 -0.02 0.01 -0.07 -0.03 -0.01 0.08 -0.12 0.06 -0.03 -0.03 0.01 0.11 0.07 -0.05 -0.13 -0.02 -0.03 0.12 -0.12 0.06 -0.05 -0.00 0.00 0.15 0.08 -0.06 -0.16 0.01 -0.04 0.16 -0.02 -0.01 -0.12 0.02 -0.02 0.01 0.12 0.08 -0.01 0.02 0.03 0.04 0.03 0.04 0.06 0.05 0.07 0.02 -0.01 0.09 -0.02 0.03 -0.10 -0.02 0.08 -0.10 -0.03 0.12 -0.15 0.02 0.25 -0.03 0.06 0.21 0.00 -0.03 0.23 -0.07 0.05 -0.20 0.11 0.02 -0.04 0.02 0.10 0.14 -0.08 -0.16 -0.02 -0.05 0.13 -0.20 0.10 -0.02 0.01 0.02 0.18 0.16 -0.11 -0.21 0.03 -0.05 0.19 -0.01 -0.01 -0.14 0.04 -0.02 0.04 -0.04 -0.02 0.06 0.08 0.05 0.01 -0.04 -0.03 0.05 -0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.09 -0.06 0.13 -0.07 0.01 -0.01 -0.05 -0.06 -0.03 0.09 0.01 0.04 0.05 0.07 0.07 -0.04 0.04 0.08 0.06 0.12 -0.10 0.08 -0.04 -0.02 0.20 0.02 -0.06 -0.04 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0682,-2.5972,-1.2354;.7204,.5577,2.5069;.268,-1.8578,-2.1393;.0767,2.5317,1.8515;.1224,-2.6488,-3.3608;.3035,-.391,-2.1903;1.2348,3.1972,1.2455;-.6389,3.1044,2.9907;3.5707,.1309,-.4958;2.3567,-.163,.2572;2.0858,-1.6729,.3524;2.3578,.4585,1.6725;4.8307,-.1301,.1851;3.5383,1.4299,-1.1563;-1.0315,-2.3248,-.9859;-1.127,2.2169,.5543;-1.5749,-3.6053,-1.0763;-.7008,2.1731,-.7685;-1.4374,-1.4133,-.0166;-2.4562,2.0032,.9177;-2.558,-3.9747,-.1641;-1.6377,1.8912,-1.7598;-2.4191,-1.8004,.8931;-3.3789,1.7242,-.0851;-2.9754,-3.0758,.8209;-2.9691,1.6654,-1.4189;1.5363,.2812,-.3051;2.8759,-2.18,.914;1.1487,-1.8631,.8801;2.9794,-.1124,2.3676;2.7508,1.4751,1.639;4.8253,-1.1253,.6362;5.0737,.6022,.9745;5.6422,-.1108,-.5464;3.5277,2.285,-.4594;2.6519,1.4879,-1.7921;4.4169,1.5272,-1.7987;-1.2379,-4.2835,-1.8502;.3375,2.3471,-1.0154;-1.0118,-.4215,.0171;-2.7521,2.068,1.9572;-2.9999,-4.9624,-.222;-1.3151,1.8225,-2.7903;-2.7448,-1.0994,1.6518;-4.4173,1.5535,.1735;-3.7389,-3.3725,1.531;-3.691,1.4357,-2.1939; 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 Bensultap CONF34 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 43 44 45 46 47 32 32 32 32 16 16 16 16 14 12 12 12 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 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 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 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 756 A 730 A 730 1160 756 113 113 3373.2566133075 47 47 47 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 -0.0754231723 0.000000 5.076927 0.000000 2.145751 5.256124 0.000000 6.308721 2.177278 5.935497 0.000000 2.881981 6.713390 1.462507 7.348925 0.000000 2.982072 4.810175 1.468111 4.992916 2.549581 0.000000 6.358058 2.970312 6.159976 1.466748 7.525401 5.054478 0.000000 7.595759 2.926957 7.194570 1.462125 8.603439 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4.298817 3.467098 0.000000 6.478869 6.023647 5.640877 7.037055 6.273937 6.251200 8.244999 7.327350 8.355319 7.005622 6.180935 7.201788 9.260745 9.123641 3.842191 6.246363 3.396261 6.728323 3.395539 5.560480 2.151784 6.553628 2.149444 5.358822 1.084028 5.888526 6.674367 6.749680 5.156560 7.514214 8.101034 8.899136 9.683466 10.146888 9.421863 8.689529 10.080214 4.303126 7.470934 4.293863 5.545644 2.479300 7.178784 2.483867 5.154476 0.000000 7.095818 6.506121 5.150111 5.635747 5.708454 4.392385 6.260700 6.243376 7.570866 6.718482 7.036882 7.245127 8.984976 7.303324 4.761678 3.838897 5.580226 3.393606 4.235126 3.395441 5.888636 2.147530 4.649657 2.151182 5.473133 1.083782 5.676683 8.115217 6.614713 8.227892 7.495927 9.332429 9.357002 9.602865 7.472567 6.355836 8.118053 6.232562 4.295129 3.939017 4.302692 6.730674 2.479892 4.702329 2.479152 6.082406 0.000000 C17H21NO4S4 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 0 0 0 0 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4088,2.2978,-.2468;1.8862,.1595,-1.9069;-2.5,.5296,.9655;3.1675,-.6511,-.3443;-3.7919,.6203,1.645;-1.2546,.3858,1.7293;3.6397,.4738,.4699;4.0908,-1.5543,-1.0295;.5434,3.3544,.3978;.4528,2.1115,-.3598;-.847,2.0237,-1.1751;1.6681,1.8783,-1.2862;.8515,4.5544,-.3667;1.3405,3.2319,1.612;-2.5615,-.82,-.2226;2.0765,-1.6552,.6717;-3.7974,-1.1847,-.7543;1.4735,-1.0837,1.7866;-1.377,-1.4418,-.6044;1.8493,-2.9789,.2965;-3.8387,-2.2082,-1.6956;.6013,-1.8625,2.5433;-1.4346,-2.4613,-1.5521;.9764,-3.7429,1.0642;-2.6595,-2.8413,-2.0967;.3526,-3.1844,2.1819;.4315,1.3087,.3762;-.8852,2.8046,-1.9405;-.9111,1.0656,-1.6954;1.6114,2.4863,-2.1932;2.5925,2.1416,-.7712;.2094,4.6245,-1.248;1.9012,4.6149,-.7023;.6497,5.4328,.2512;2.4102,3.0371,1.426;.9402,2.4209,2.2245;1.2598,4.1568,2.1884;-4.6982,-.6819,-.4257;1.6749,-.0546,2.051;-.4364,-1.1506,-.1611;2.3557,-3.3934,-.566;-4.7901,-2.5132,-2.1151;.1003,-1.4222,3.3952;-.5195,-2.9542,-1.8568;.7836,-4.7738,.7913;-2.6992,-3.6351,-2.8339;-.3356,-3.7817,2.7685; 0.1936340 0.1606508 0.1173236 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= 730 RedAO= T EigKep= 1.15D-06 NBF= 730 NBsUse= 728 1.00D-06 EigRej= 6.91D-07 NBFU= 728 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= 753 753 753 753 753 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.17108847559 -2609.17108847542 0.000000000173 -2609.17108848 2 2.602806571719e+03 -1.290054405390e+04 4.315385203573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 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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0.28171 0.28527 0.28739 0.28918 0.29348 0.30005 0.30115 0.30456 0.30801 0.31111 0.31295 0.31647 0.31909 0.32026 0.32568 0.32847 0.33324 0.33625 0.33908 0.34317 0.34365 0.35010 0.35085 0.35428 0.35695 0.36316 0.36784 0.36949 0.37641 0.38360 0.38568 0.38935 0.39352 0.40199 0.40300 0.40616 0.41070 0.41819 0.42086 0.42424 0.43039 0.43189 0.43375 0.44245 0.44680 0.45409 0.45836 0.46496 0.47009 0.47699 0.47992 0.48602 0.49077 0.50148 0.50415 0.50849 0.51081 0.52463 0.53260 0.53534 0.53913 0.54265 0.54745 0.55268 0.56409 0.56698 0.56917 0.57357 0.58359 0.58774 0.59062 0.59714 0.59913 0.60026 0.61079 0.61926 0.61994 0.62200 0.62941 0.63258 0.63721 0.64400 0.65024 0.65662 0.66248 0.66384 0.66807 0.66849 0.67186 0.67945 0.68322 0.68575 0.69314 0.69445 0.69952 0.70066 0.70315 0.71052 0.71277 0.71428 0.71991 0.72602 0.73229 0.73638 0.74016 0.74607 0.74879 0.75282 0.75927 0.76416 0.76653 0.76920 0.77575 0.78200 0.78434 0.78901 0.79937 0.80042 0.81044 0.81633 0.81736 0.81938 0.82519 0.83281 0.83704 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1.76395 1.76959 1.77118 1.78306 1.79655 1.80456 1.81368 1.81910 1.82601 1.82872 1.83629 1.84689 1.86369 1.86939 1.87723 1.88486 1.89356 1.90494 1.90919 1.90999 1.91308 1.91797 1.93008 1.93908 1.94445 1.95036 1.95631 1.96279 1.96544 1.97754 1.98328 1.99166 1.99398 2.01160 2.01450 2.01913 2.02712 2.03074 2.04208 2.04349 2.05594 2.06320 2.07119 2.07526 2.08224 2.08913 2.09089 2.10305 2.11412 2.13213 2.14725 2.15599 2.16462 2.19055 2.20624 2.22085 2.26215 2.28195 2.28592 2.29092 2.31181 2.31255 2.32718 2.33171 2.34172 2.35534 2.37943 2.38954 2.40535 2.42372 2.43031 2.43757 2.46997 2.47535 2.48629 2.49624 2.50628 2.51388 2.51708 2.53489 2.54842 2.55063 2.57531 2.59062 2.60206 2.60306 2.62700 2.64311 2.65034 2.65603 2.66772 2.67728 2.68588 2.68997 2.69723 2.70907 2.71343 2.72643 2.73884 2.74092 2.74418 2.75796 2.76412 2.77343 2.77950 2.78328 2.79278 2.80184 2.80385 2.80880 2.81221 2.81815 2.82192 2.82573 2.82779 2.83661 2.84207 2.84412 2.84977 2.85318 2.85989 2.86645 2.87463 2.87796 2.88347 2.89256 2.89404 2.89933 2.90761 2.91377 2.91910 2.92932 2.93518 2.94512 2.95132 2.96687 2.97855 2.99304 3.00387 3.01257 3.01488 3.03880 3.04284 3.06263 3.07757 3.08740 3.10031 3.11501 3.12101 3.15313 3.17059 3.19065 3.19816 3.23449 3.24249 3.28200 3.34728 3.35060 3.37502 3.37941 3.40614 3.48573 3.49316 3.50272 3.53054 3.53218 3.55146 3.55404 3.58068 3.59365 3.60888 3.63285 3.64289 3.71824 3.73999 3.74852 3.77063 3.78815 3.79691 3.80336 3.83033 3.85184 3.97440 3.98432 4.01917 4.02343 4.05746 4.12769 4.13150 4.14135 4.15525 4.17715 4.28031 4.81905 4.82397 4.88390 4.91100 5.04166 5.06292 5.08321 5.09505 5.09826 5.12078 5.14960 5.15352 5.17082 5.18157 5.29537 5.34014 7.96542 7.98803 8.18191 8.21958 17.34012 17.35160 17.35552 17.38843 17.40988 17.43977 17.44798 17.46664 17.48480 17.48761 17.57014 17.58267 23.57658 23.60260 23.81667 23.86015 23.86883 23.93698 23.94372 23.94577 23.95754 23.96383 23.97576 24.05199 24.05501 24.07394 24.07436 24.16898 24.17469 35.56937 49.88058 49.89578 49.91627 49.93495 189.15594 189.18280 189.30173 189.35138 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 43 44 45 46 47 S S S S O O O O N C C C 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 H H H 0.319956 0.278247 -0.339743 -0.286293 -0.084412 0.024609 -0.050163 0.002873 0.593052 -0.880826 -0.677199 -0.958482 -0.253248 -0.186236 0.667424 0.286053 -0.212499 -0.608352 0.636041 0.246790 -0.279873 -0.299268 -0.620497 -0.283863 -0.346383 -0.290854 0.190808 0.218599 0.220577 0.222462 0.266264 0.145809 0.133589 0.149399 0.148577 0.160872 0.137797 0.171497 0.193352 0.228435 0.172240 0.141011 0.150108 0.140100 0.135347 0.138233 0.138070 0.00000 -2.4308 -1.6762 -2.8571 4.1087 -213.8082 -162.9739 -183.2291 15.3875 15.0890 -5.0840 -27.1378 23.6964 3.4413 15.3875 15.0890 -5.0840 -100.7104 -2.3681 12.8121 4.5706 -6.0123 -32.9377 0.7317 -3.2949 -18.3011 -10.4948 -6629.6426 -4976.2097 -2106.0320 234.4261 219.2268 42.7653 31.6596 -2.3157 8.7332 -1949.3002 -1472.0207 -1144.3217 14.3935 27.9048 77.8083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Bensultap CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2609.1710885 RMSD=6.857e-10 Dipole=-0.7676782,-1.2936045,0.5918994 Quadrupole=20.4100672,-6.6022336,-13.8078336,3.1310345,3.2290778,-16.95237 PG=C01 [X(C17H21N1O4S4)] 0 2.0681769759 -2.5971756218 -1.2354364011 0 0.7204318199 0.5577163932 2.5069468085 0 0.2679821641 -1.8578250242 -2.139265592 0 0.0766951355 2.5316667434 1.8514604604 0 0.1224065242 -2.6487830024 -3.360789746 0 0.3035328269 -0.3910309388 -2.1902708245 0 1.2348156854 3.1972300766 1.2455466293 0 -0.6388774239 3.1043555915 2.9906672947 0 3.5707003599 0.1309447136 -0.4957791374 0 2.3566857817 -0.163047752 0.2571561768 0 2.0857628788 -1.6728626202 0.3524076759 0 2.3578045317 0.4584923222 1.6724913973 0 4.8306654429 -0.130059647 0.1851178265 0 3.5382626036 1.4299095278 -1.1562996608 0 -1.0314604959 -2.3247913358 -0.9859395547 0 -1.1269640672 2.2169021306 0.5542902669 0 -1.5748884491 -3.6053196379 -1.0762644134 0 -0.7008490197 2.1731058963 -0.7684607464 0 -1.4374355804 -1.4133091368 -0.0165521857 0 -2.4562367664 2.0031873082 0.9177251849 0 -2.5580246628 -3.9746724839 -0.1640850045 0 -1.6376890516 1.8911729351 -1.759808263 0 -2.4191313468 -1.8003736171 0.893060492 0 -3.3788991068 1.7241536029 -0.0851425699 0 -2.9753507236 -3.075807699 0.82091768 0 -2.9690789126 1.6654354609 -1.418897443 0 1.5362645728 0.2811782964 -0.3050700662 0 2.8759321739 -2.1800106775 0.9139815572 0 1.1487071291 -1.8631340012 0.8800875299 0 2.979422907 -0.1124057548 2.3675796655 0 2.7507913889 1.475144676 1.6389595476 0 4.8252538911 -1.1252990425 0.6361556473 0 5.0737338565 0.6021802658 0.974451325 0 5.6422498334 -0.1107986595 -0.5464148912 0 3.5277146017 2.2849750735 -0.4594116616 0 2.6519321057 1.4878884914 -1.7920699989 0 4.4169358529 1.5272487017 -1.7986584355 0 -1.2379103461 -4.2834873793 -1.850197651 0 0.3374930507 2.3471484608 -1.0154283193 0 -1.0117724928 -0.4214622286 0.0171025767 0 -2.7520641847 2.0679934971 1.9571908005 0 -2.999914475 -4.9624217206 -0.222032695 0 -1.315120787 1.8224782814 -2.7902578624 0 -2.7448417104 -1.0993954186 1.6518444297 0 -4.4173210608 1.5535412807 0.1734982377 0 -3.7388662867 -3.3724761716 1.5309513423 0 -3.690971724 1.4357050217 -2.1939321688 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0682,-2.5972,-1.2354;.7204,.5577,2.5069;.268,-1.8578,-2.1393;.0767,2.5317,1.8515;.1224,-2.6488,-3.3608;.3035,-.391,-2.1903;1.2348,3.1972,1.2455;-.6389,3.1044,2.9907;3.5707,.1309,-.4958;2.3567,-.163,.2572;2.0858,-1.6729,.3524;2.3578,.4585,1.6725;4.8307,-.1301,.1851;3.5383,1.4299,-1.1563;-1.0315,-2.3248,-.9859;-1.127,2.2169,.5543;-1.5749,-3.6053,-1.0763;-.7008,2.1731,-.7685;-1.4374,-1.4133,-.0166;-2.4562,2.0032,.9177;-2.558,-3.9747,-.1641;-1.6377,1.8912,-1.7598;-2.4191,-1.8004,.8931;-3.3789,1.7242,-.0851;-2.9754,-3.0758,.8209;-2.9691,1.6654,-1.4189;1.5363,.2812,-.3051;2.8759,-2.18,.914;1.1487,-1.8631,.8801;2.9794,-.1124,2.3676;2.7508,1.4751,1.639;4.8253,-1.1253,.6362;5.0737,.6022,.9745;5.6422,-.1108,-.5464;3.5277,2.285,-.4594;2.6519,1.4879,-1.7921;4.4169,1.5272,-1.7987;-1.2379,-4.2835,-1.8502;.3375,2.3471,-1.0154;-1.0118,-.4215,.0171;-2.7521,2.068,1.9572;-2.9999,-4.9624,-.222;-1.3151,1.8225,-2.7903;-2.7448,-1.0994,1.6518;-4.4173,1.5535,.1735;-3.7389,-3.3725,1.531;-3.691,1.4357,-2.1939; 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 Bensultap CONF34 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 43 44 45 46 47 32 32 32 32 16 16 16 16 14 12 12 12 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 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 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 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 756 A 730 A 730 1160 756 113 113 3373.2566133075 47 47 47 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 -0.0754231723 0.000000 5.076927 0.000000 2.145751 5.256124 0.000000 6.308721 2.177278 5.935497 0.000000 2.881981 6.713390 1.462507 7.348925 0.000000 2.982072 4.810175 1.468111 4.992916 2.549581 0.000000 6.358058 2.970312 6.159976 1.466748 7.525401 5.054478 0.000000 7.595759 2.926957 7.194570 1.462125 8.603439 6.320442 2.562186 0.000000 3.201142 4.162034 4.190967 4.845727 5.275026 3.717276 4.229737 6.222301 0.000000 2.869852 2.873741 3.602470 3.873196 4.925486 3.202704 3.677904 5.207822 1.458484 0.000000 1.837366 3.388458 3.089818 4.895057 4.312195 3.359263 5.023904 6.099663 2.485595 1.536884 0.000000 4.228124 1.840421 4.925665 3.087643 6.323455 4.456754 2.990664 4.209309 2.505953 1.545797 2.521766 0.000000 3.966860 4.770529 5.404259 5.697519 6.409768 5.119131 5.012534 6.946110 1.455766 2.475248 3.153207 2.945117 0.000000 4.287753 4.703219 4.740269 4.716242 5.758783 3.853362 3.768044 6.119608 1.457618 2.435466 3.743414 3.215461 2.429652 0.000000 3.121569 4.855742 1.799102 5.732716 2.660130 2.640464 6.372461 6.741154 5.239349 4.206894 3.454456 5.128454 6.368104 5.916855 0.000000 6.048751 3.158898 5.079815 1.797366 6.368961 4.047252 2.648940 2.638510 5.246133 4.229452 5.049024 4.060294 6.413881 5.030886 4.796708 0.000000 3.783334 5.953047 2.753158 6.997278 3.002470 3.886017 7.717508 7.901632 6.385430 5.393007 4.379025 6.287790 7.395920 7.176646 1.393996 6.062806 0.000000 5.535446 3.918905 4.366480 2.756289 5.536112 3.099214 2.975207 3.873256 4.742458 3.982213 4.879859 4.272413 6.067251 4.321207 4.515272 1.390382 5.852255 0.000000 3.895708 3.861267 2.758977 4.620054 3.891456 2.966661 5.476394 5.485468 5.262680 4.004176 3.551961 4.556353 6.401288 5.842986 1.391160 3.687911 2.438605 3.737686 0.000000 6.802188 3.834871 5.627964 2.750799 6.826120 4.796691 3.893209 2.968578 6.467400 5.319130 5.870493 5.111824 7.628001 6.369007 4.938150 1.394534 6.017318 2.439976 3.685550 0.000000 4.944394 6.198809 4.045825 7.303193 4.377398 5.013624 8.234615 7.984249 7.384266 6.233803 5.208633 6.869595 8.336410 8.207236 2.393314 6.395279 1.391061 6.450547 2.799655 6.075811 0.000000 5.844115 5.054111 4.222624 4.048531 5.125649 3.026895 4.357663 5.003644 5.641232 4.923718 5.570269 5.458683 7.050371 5.231392 4.329058 2.392068 5.539188 1.392812 3.741476 2.802098 6.148292 0.000000 5.030043 4.245241 4.052022 5.090604 5.027371 4.348112 6.200937 5.623667 6.444917 5.088579 4.539013 5.341264 7.473332 7.079912 2.394010 4.233552 2.801574 4.636991 1.393176 3.803822 2.421657 4.612579 0.000000 7.047531 4.988388 5.509059 4.042727 6.489344 4.739818 5.022654 4.344339 7.141699 6.047779 6.449318 6.131961 8.420695 7.005789 4.766116 2.392256 5.713148 2.800078 3.690211 1.391010 5.758184 2.421614 3.781577 0.000000 5.467619 5.450138 4.556904 6.466898 5.221602 5.198688 7.566823 6.954232 7.407276 6.101853 5.272820 6.454378 8.367530 8.163212 2.758164 5.612522 2.416811 5.937220 2.414630 5.106373 1.397265 5.755031 1.393311 4.901370 0.000000 6.601322 5.500162 4.838477 4.552179 5.651611 3.941327 5.207532 5.190818 6.780525 5.875055 6.311353 6.276072 8.162884 6.516895 4.456874 2.755172 5.462785 2.413641 3.713647 2.415965 5.792611 1.392759 4.202312 1.396532 5.243682 0.000000 3.071390 2.941002 3.090008 3.441753 4.463305 2.350633 3.316420 4.854221 2.048870 1.089278 2.133659 2.148748 3.355962 2.460116 3.721273 3.402692 5.037746 2.966277 3.434738 4.516703 5.907228 3.844779 4.627476 5.127317 5.735144 4.843026 0.000000 2.333772 3.831301 4.028340 5.560081 5.106400 4.410677 5.631866 6.677652 2.794753 2.183844 1.094044 2.793831 2.924812 4.213819 4.347227 5.956962 5.079605 5.879932 4.478713 6.777255 5.823309 6.640517 5.308697 7.440676 5.920188 7.375224 3.055855 0.000000 2.420678 2.947984 3.145186 4.626775 4.433461 3.508348 5.074274 5.685592 3.425699 2.176591 1.092118 2.734917 4.128359 4.549833 2.906599 4.683110 3.778954 4.736011 2.773885 5.286348 4.391896 5.369160 3.568414 5.856579 4.299062 5.890017 2.480499 1.756379 0.000000 4.470590 2.360408 5.541665 3.960218 6.885490 5.292638 3.905932 4.881382 2.933880 2.200966 2.700847 1.093381 2.861914 3.886999 5.676965 5.057283 6.693449 5.348151 5.185082 6.010342 7.210392 6.509023 5.845326 7.058120 6.828854 7.272056 3.062788 2.529555 2.937550 0.000000 5.031094 2.391116 5.616762 2.883086 6.993760 4.912707 2.327775 3.996410 2.652590 2.179076 3.465174 1.090479 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3.750588 5.029663 3.947406 3.956212 1.759309 1.773297 0.000000 5.154402 4.434359 5.532681 4.160592 6.660037 4.533457 2.999413 5.471281 2.154766 2.806705 4.289843 3.041338 2.818775 1.103132 6.504864 4.764269 7.817457 4.241318 6.206943 6.146835 8.735366 5.341115 7.340588 6.939446 8.524500 6.596421 2.829293 4.716686 4.965958 3.746991 2.379621 3.809704 2.697765 3.196648 0.000000 4.163936 4.803900 4.122810 4.582208 5.096217 3.033790 3.762603 6.026356 2.089450 2.648035 3.861305 3.626204 3.357664 1.092313 5.362253 4.507430 6.657264 3.571896 5.319054 5.805335 7.722277 4.308657 6.613492 6.272188 7.702035 5.636182 2.216311 4.563592 4.541967 4.468879 3.432477 4.177123 3.781963 3.612403 1.782784 0.000000 4.779620 5.756941 5.365497 5.759333 6.190515 4.555573 4.709768 7.140459 2.088845 3.365725 4.505792 4.175062 2.617864 1.092779 6.721886 6.061915 7.922567 5.260243 6.789436 7.405792 9.032887 6.065677 8.065373 7.984357 9.093746 7.397062 3.475883 4.845295 5.417720 4.702388 3.820467 3.623679 2.996210 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4.298817 3.467098 0.000000 6.478869 6.023647 5.640877 7.037055 6.273937 6.251200 8.244999 7.327350 8.355319 7.005622 6.180935 7.201788 9.260745 9.123641 3.842191 6.246363 3.396261 6.728323 3.395539 5.560480 2.151784 6.553628 2.149444 5.358822 1.084028 5.888526 6.674367 6.749680 5.156560 7.514214 8.101034 8.899136 9.683466 10.146888 9.421863 8.689529 10.080214 4.303126 7.470934 4.293863 5.545644 2.479300 7.178784 2.483867 5.154476 0.000000 7.095818 6.506121 5.150111 5.635747 5.708454 4.392385 6.260700 6.243376 7.570866 6.718482 7.036882 7.245127 8.984976 7.303324 4.761678 3.838897 5.580226 3.393606 4.235126 3.395441 5.888636 2.147530 4.649657 2.151182 5.473133 1.083782 5.676683 8.115217 6.614713 8.227892 7.495927 9.332429 9.357002 9.602865 7.472567 6.355836 8.118053 6.232562 4.295129 3.939017 4.302692 6.730674 2.479892 4.702329 2.479152 6.082406 0.000000 C17H21NO4S4 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 0 0 0 0 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4088,2.2978,-.2468;1.8862,.1595,-1.9069;-2.5,.5296,.9655;3.1675,-.6511,-.3443;-3.7919,.6203,1.645;-1.2546,.3858,1.7293;3.6397,.4738,.4699;4.0908,-1.5543,-1.0295;.5434,3.3544,.3978;.4528,2.1115,-.3598;-.847,2.0237,-1.1751;1.6681,1.8783,-1.2862;.8515,4.5544,-.3667;1.3405,3.2319,1.612;-2.5615,-.82,-.2226;2.0765,-1.6552,.6717;-3.7974,-1.1847,-.7543;1.4735,-1.0837,1.7866;-1.377,-1.4418,-.6044;1.8493,-2.9789,.2965;-3.8387,-2.2082,-1.6956;.6013,-1.8625,2.5433;-1.4346,-2.4613,-1.5521;.9764,-3.7429,1.0642;-2.6595,-2.8413,-2.0967;.3526,-3.1844,2.1819;.4315,1.3087,.3762;-.8852,2.8046,-1.9405;-.9111,1.0656,-1.6954;1.6114,2.4863,-2.1932;2.5925,2.1416,-.7712;.2094,4.6245,-1.248;1.9012,4.6149,-.7023;.6497,5.4328,.2512;2.4102,3.0371,1.426;.9402,2.4209,2.2245;1.2598,4.1568,2.1884;-4.6982,-.6819,-.4257;1.6749,-.0546,2.051;-.4364,-1.1506,-.1611;2.3557,-3.3934,-.566;-4.7901,-2.5132,-2.1151;.1003,-1.4222,3.3952;-.5195,-2.9542,-1.8568;.7836,-4.7738,.7913;-2.6992,-3.6351,-2.8339;-.3356,-3.7817,2.7685; 0.1936340 0.1606508 0.1173236 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= 730 RedAO= T EigKep= 1.15D-06 NBF= 730 NBsUse= 728 1.00D-06 EigRej= 6.91D-07 NBFU= 728 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= 753 753 753 753 753 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.17108847559 -2609.17108847565 -0.000000000062 -2609.17108848 2 2.602806571720e+03 -1.290054405390e+04 4.315385203572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 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 3.2350 383.25 0.0022 0.000 113 114 0.69531 -2609.05220308 2 Singlet-A 3.3598 369.02 0.0072 0.000 113 115 0.69694 3 Singlet-A 4.0460 306.44 0.0098 0.000 111 115 -0.15375 112 115 0.65334 112 119 0.12418 4 Singlet-A 4.0936 302.87 0.0060 0.000 111 114 -0.30415 112 114 -0.38672 113 114 0.10494 113 116 0.41807 113 117 0.16961 113 118 -0.11387 5 Singlet-A 4.1851 296.25 0.0051 0.000 111 114 0.24474 112 114 0.37279 113 116 0.52918 6 Singlet-A 4.2425 292.24 0.0023 0.000 113 116 -0.13578 113 117 0.66785 7 Singlet-A 4.3572 284.55 0.0051 0.000 113 116 0.13360 113 118 0.64406 113 119 -0.21313 8 Singlet-A 4.4902 276.12 0.0009 0.000 113 118 0.22936 113 119 0.65796 9 Singlet-A 4.5348 273.41 0.0028 0.000 111 114 0.53884 112 114 -0.42991 10 Singlet-A 4.7692 259.97 0.0028 0.000 111 115 0.65645 112 115 0.19107 PT23250.600S 2024-08-23T13:24:34.000 -89.07210 -89.07033 -88.88192 -88.87930 -19.14429 -19.13979 -19.13830 -19.13583 -14.31685 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0.32847 0.33324 0.33625 0.33908 0.34317 0.34365 0.35010 0.35085 0.35428 0.35695 0.36316 0.36784 0.36949 0.37641 0.38360 0.38568 0.38935 0.39352 0.40199 0.40300 0.40616 0.41070 0.41819 0.42086 0.42424 0.43039 0.43189 0.43375 0.44245 0.44680 0.45409 0.45836 0.46496 0.47009 0.47699 0.47992 0.48602 0.49077 0.50148 0.50415 0.50849 0.51081 0.52463 0.53260 0.53534 0.53913 0.54265 0.54745 0.55268 0.56409 0.56698 0.56917 0.57357 0.58359 0.58774 0.59062 0.59714 0.59913 0.60026 0.61079 0.61926 0.61994 0.62200 0.62941 0.63258 0.63721 0.64400 0.65024 0.65662 0.66248 0.66384 0.66807 0.66849 0.67186 0.67945 0.68322 0.68575 0.69314 0.69445 0.69952 0.70066 0.70315 0.71052 0.71277 0.71428 0.71991 0.72602 0.73229 0.73638 0.74016 0.74607 0.74879 0.75282 0.75927 0.76416 0.76653 0.76920 0.77575 0.78200 0.78434 0.78901 0.79937 0.80042 0.81044 0.81633 0.81736 0.81938 0.82519 0.83281 0.83704 0.84089 0.84855 0.85478 0.86125 0.86365 0.87031 0.87774 0.88345 0.88829 0.88961 0.90480 0.91129 0.92275 0.92546 0.92824 0.92889 0.93687 0.94199 0.94664 0.95349 0.95801 0.96103 0.97321 0.98512 0.99095 0.99899 1.00233 1.01311 1.01609 1.01868 1.02620 1.03224 1.03540 1.04246 1.05744 1.06235 1.06431 1.07417 1.07612 1.08253 1.09046 1.09475 1.10428 1.10720 1.11685 1.11966 1.13227 1.13964 1.14601 1.14686 1.15036 1.16691 1.17685 1.18484 1.19080 1.19909 1.21375 1.22015 1.22692 1.22997 1.23250 1.24785 1.25166 1.25977 1.26644 1.27132 1.28108 1.29063 1.30511 1.31744 1.32214 1.33927 1.36368 1.37524 1.39733 1.40867 1.41896 1.42801 1.46454 1.46991 1.47766 1.48893 1.49215 1.50207 1.51062 1.52062 1.52286 1.52789 1.53144 1.53654 1.54301 1.55700 1.56102 1.56518 1.57492 1.57834 1.58472 1.58721 1.59465 1.60176 1.60736 1.61861 1.62644 1.63024 1.63161 1.63886 1.64587 1.64782 1.65439 1.66273 1.67130 1.67531 1.68231 1.69129 1.69538 1.70297 1.70968 1.71642 1.72079 1.73063 1.74034 1.74326 1.74539 1.75132 1.75815 1.76395 1.76959 1.77118 1.78306 1.79655 1.80456 1.81368 1.81910 1.82601 1.82872 1.83629 1.84689 1.86369 1.86939 1.87723 1.88486 1.89356 1.90494 1.90919 1.90999 1.91308 1.91797 1.93008 1.93908 1.94445 1.95036 1.95631 1.96279 1.96544 1.97754 1.98328 1.99166 1.99398 2.01160 2.01450 2.01913 2.02712 2.03074 2.04208 2.04349 2.05594 2.06320 2.07119 2.07526 2.08224 2.08913 2.09089 2.10305 2.11412 2.13213 2.14725 2.15599 2.16462 2.19055 2.20624 2.22085 2.26215 2.28195 2.28592 2.29092 2.31181 2.31255 2.32718 2.33171 2.34172 2.35534 2.37943 2.38954 2.40535 2.42372 2.43031 2.43757 2.46997 2.47535 2.48629 2.49624 2.50628 2.51388 2.51708 2.53489 2.54842 2.55063 2.57531 2.59062 2.60206 2.60306 2.62700 2.64311 2.65034 2.65603 2.66772 2.67728 2.68588 2.68997 2.69723 2.70907 2.71343 2.72643 2.73884 2.74092 2.74418 2.75796 2.76412 2.77343 2.77950 2.78328 2.79278 2.80184 2.80385 2.80880 2.81221 2.81815 2.82192 2.82573 2.82779 2.83661 2.84207 2.84412 2.84977 2.85318 2.85989 2.86645 2.87463 2.87796 2.88347 2.89256 2.89404 2.89933 2.90761 2.91377 2.91910 2.92932 2.93518 2.94512 2.95132 2.96687 2.97855 2.99304 3.00387 3.01257 3.01488 3.03880 3.04284 3.06263 3.07757 3.08740 3.10031 3.11501 3.12101 3.15313 3.17059 3.19065 3.19816 3.23449 3.24249 3.28200 3.34728 3.35060 3.37502 3.37941 3.40614 3.48573 3.49316 3.50272 3.53054 3.53218 3.55146 3.55404 3.58068 3.59365 3.60888 3.63285 3.64289 3.71824 3.73999 3.74852 3.77063 3.78815 3.79691 3.80336 3.83033 3.85184 3.97440 3.98432 4.01917 4.02343 4.05746 4.12769 4.13150 4.14135 4.15525 4.17715 4.28031 4.81905 4.82397 4.88390 4.91100 5.04166 5.06292 5.08321 5.09505 5.09826 5.12078 5.14960 5.15352 5.17082 5.18157 5.29537 5.34014 7.96542 7.98803 8.18191 8.21958 17.34012 17.35160 17.35552 17.38843 17.40988 17.43977 17.44798 17.46664 17.48480 17.48761 17.57014 17.58267 23.57658 23.60260 23.81667 23.86015 23.86883 23.93698 23.94372 23.94577 23.95754 23.96383 23.97576 24.05199 24.05501 24.07394 24.07436 24.16898 24.17469 35.56937 49.88058 49.89578 49.91627 49.93495 189.15594 189.18280 189.30173 189.35138 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 43 44 45 46 47 S S S S O O O O N C C C 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 H H H 0.319956 0.278247 -0.339743 -0.286293 -0.084412 0.024609 -0.050163 0.002873 0.593052 -0.880826 -0.677199 -0.958482 -0.253248 -0.186236 0.667424 0.286053 -0.212499 -0.608352 0.636041 0.246790 -0.279873 -0.299268 -0.620497 -0.283863 -0.346383 -0.290854 0.190808 0.218599 0.220577 0.222462 0.266264 0.145809 0.133589 0.149399 0.148577 0.160872 0.137797 0.171497 0.193352 0.228435 0.172240 0.141011 0.150108 0.140100 0.135347 0.138233 0.138070 -0.00000 -2.4308 -1.6762 -2.8571 4.1087 -213.8082 -162.9739 -183.2291 15.3875 15.0890 -5.0840 -27.1378 23.6964 3.4413 15.3875 15.0890 -5.0840 -100.7104 -2.3681 12.8121 4.5706 -6.0123 -32.9377 0.7317 -3.2949 -18.3011 -10.4948 -6629.6426 -4976.2097 -2106.0320 234.4261 219.2268 42.7653 31.6596 -2.3157 8.7332 -1949.3002 -1472.0207 -1144.3217 14.3935 27.9048 77.8083 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Bensultap CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2609.1710885 RMSD=1.072e-09 PG=C01 [X(C17H21N1O4S4)] 0 2.0681769759 -2.5971756218 -1.2354364011 0 0.7204318199 0.5577163932 2.5069468085 0 0.2679821641 -1.8578250242 -2.139265592 0 0.0766951355 2.5316667434 1.8514604604 0 0.1224065242 -2.6487830024 -3.360789746 0 0.3035328269 -0.3910309388 -2.1902708245 0 1.2348156854 3.1972300766 1.2455466293 0 -0.6388774239 3.1043555915 2.9906672947 0 3.5707003599 0.1309447136 -0.4957791374 0 2.3566857817 -0.163047752 0.2571561768 0 2.0857628788 -1.6728626202 0.3524076759 0 2.3578045317 0.4584923222 1.6724913973 0 4.8306654429 -0.130059647 0.1851178265 0 3.5382626036 1.4299095278 -1.1562996608 0 -1.0314604959 -2.3247913358 -0.9859395547 0 -1.1269640672 2.2169021306 0.5542902669 0 -1.5748884491 -3.6053196379 -1.0762644134 0 -0.7008490197 2.1731058963 -0.7684607464 0 -1.4374355804 -1.4133091368 -0.0165521857 0 -2.4562367664 2.0031873082 0.9177251849 0 -2.5580246628 -3.9746724839 -0.1640850045 0 -1.6376890516 1.8911729351 -1.759808263 0 -2.4191313468 -1.8003736171 0.893060492 0 -3.3788991068 1.7241536029 -0.0851425699 0 -2.9753507236 -3.075807699 0.82091768 0 -2.9690789126 1.6654354609 -1.418897443 0 1.5362645728 0.2811782964 -0.3050700662 0 2.8759321739 -2.1800106775 0.9139815572 0 1.1487071291 -1.8631340012 0.8800875299 0 2.979422907 -0.1124057548 2.3675796655 0 2.7507913889 1.475144676 1.6389595476 0 4.8252538911 -1.1252990425 0.6361556473 0 5.0737338565 0.6021802658 0.974451325 0 5.6422498334 -0.1107986595 -0.5464148912 0 3.5277146017 2.2849750735 -0.4594116616 0 2.6519321057 1.4878884914 -1.7920699989 0 4.4169358529 1.5272487017 -1.7986584355 0 -1.2379103461 -4.2834873793 -1.850197651 0 0.3374930507 2.3471484608 -1.0154283193 0 -1.0117724928 -0.4214622286 0.0171025767 0 -2.7520641847 2.0679934971 1.9571908005 0 -2.999914475 -4.9624217206 -0.222032695 0 -1.315120787 1.8224782814 -2.7902578624 0 -2.7448417104 -1.0993954186 1.6518444297 0 -4.4173210608 1.5535412807 0.1734982377 0 -3.7388662867 -3.3724761716 1.5309513423 0 -3.690971724 1.4357050217 -2.1939321688 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0682,-2.5972,-1.2354;.7204,.5577,2.5069;.268,-1.8578,-2.1393;.0767,2.5317,1.8515;.1224,-2.6488,-3.3608;.3035,-.391,-2.1903;1.2348,3.1972,1.2455;-.6389,3.1044,2.9907;3.5707,.1309,-.4958;2.3567,-.163,.2572;2.0858,-1.6729,.3524;2.3578,.4585,1.6725;4.8307,-.1301,.1851;3.5383,1.4299,-1.1563;-1.0315,-2.3248,-.9859;-1.127,2.2169,.5543;-1.5749,-3.6053,-1.0763;-.7008,2.1731,-.7685;-1.4374,-1.4133,-.0166;-2.4562,2.0032,.9177;-2.558,-3.9747,-.1641;-1.6377,1.8912,-1.7598;-2.4191,-1.8004,.8931;-3.3789,1.7242,-.0851;-2.9754,-3.0758,.8209;-2.9691,1.6654,-1.4189;1.5363,.2812,-.3051;2.8759,-2.18,.914;1.1487,-1.8631,.8801;2.9794,-.1124,2.3676;2.7508,1.4751,1.639;4.8253,-1.1253,.6362;5.0737,.6022,.9745;5.6422,-.1108,-.5464;3.5277,2.285,-.4594;2.6519,1.4879,-1.7921;4.4169,1.5272,-1.7987;-1.2379,-4.2835,-1.8502;.3375,2.3471,-1.0154;-1.0118,-.4215,.0171;-2.7521,2.068,1.9572;-2.9999,-4.9624,-.222;-1.3151,1.8225,-2.7903;-2.7448,-1.0994,1.6518;-4.4173,1.5535,.1735;-3.7389,-3.3725,1.531;-3.691,1.4357,-2.1939; 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 Bensultap CONF34 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 43 44 45 46 47 32 32 32 32 16 16 16 16 14 12 12 12 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 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 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 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 1391 A 1235 A 1235 1795 1391 113 113 3373.2566133075 47 47 47 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 -0.0754231723 0.000000 5.076927 0.000000 2.145751 5.256124 0.000000 6.308721 2.177278 5.935497 0.000000 2.881981 6.713390 1.462507 7.348925 0.000000 2.982072 4.810175 1.468111 4.992916 2.549581 0.000000 6.358058 2.970312 6.159976 1.466748 7.525401 5.054478 0.000000 7.595759 2.926957 7.194570 1.462125 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6.680064 4.298817 3.467098 0.000000 6.478869 6.023647 5.640877 7.037055 6.273937 6.251200 8.244999 7.327350 8.355319 7.005622 6.180935 7.201788 9.260745 9.123641 3.842191 6.246363 3.396261 6.728323 3.395539 5.560480 2.151784 6.553628 2.149444 5.358822 1.084028 5.888526 6.674367 6.749680 5.156560 7.514214 8.101034 8.899136 9.683466 10.146888 9.421863 8.689529 10.080214 4.303126 7.470934 4.293863 5.545644 2.479300 7.178784 2.483867 5.154476 0.000000 7.095818 6.506121 5.150111 5.635747 5.708454 4.392385 6.260700 6.243376 7.570866 6.718482 7.036882 7.245127 8.984976 7.303324 4.761678 3.838897 5.580226 3.393606 4.235126 3.395441 5.888636 2.147530 4.649657 2.151182 5.473133 1.083782 5.676683 8.115217 6.614713 8.227892 7.495927 9.332429 9.357002 9.602865 7.472567 6.355836 8.118053 6.232562 4.295129 3.939017 4.302692 6.730674 2.479892 4.702329 2.479152 6.082406 0.000000 C17H21NO4S4 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 0 0 0 0 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4088,2.2978,-.2468;1.8862,.1595,-1.9069;-2.5,.5296,.9655;3.1675,-.6511,-.3443;-3.7919,.6203,1.645;-1.2546,.3858,1.7293;3.6397,.4738,.4699;4.0908,-1.5543,-1.0295;.5434,3.3544,.3978;.4528,2.1115,-.3598;-.847,2.0237,-1.1751;1.6681,1.8783,-1.2862;.8515,4.5544,-.3667;1.3405,3.2319,1.612;-2.5615,-.82,-.2226;2.0765,-1.6552,.6717;-3.7974,-1.1847,-.7543;1.4735,-1.0837,1.7866;-1.377,-1.4418,-.6044;1.8493,-2.9789,.2965;-3.8387,-2.2082,-1.6956;.6013,-1.8625,2.5433;-1.4346,-2.4613,-1.5521;.9764,-3.7429,1.0642;-2.6595,-2.8413,-2.0967;.3526,-3.1844,2.1819;.4315,1.3087,.3762;-.8852,2.8046,-1.9405;-.9111,1.0656,-1.6954;1.6114,2.4863,-2.1932;2.5925,2.1416,-.7712;.2094,4.6245,-1.248;1.9012,4.6149,-.7023;.6497,5.4328,.2512;2.4102,3.0371,1.426;.9402,2.4209,2.2245;1.2598,4.1568,2.1884;-4.6982,-.6819,-.4257;1.6749,-.0546,2.051;-.4364,-1.1506,-.1611;2.3557,-3.3934,-.566;-4.7901,-2.5132,-2.1151;.1003,-1.4222,3.3952;-.5195,-2.9542,-1.8568;.7836,-4.7738,.7913;-2.6992,-3.6351,-2.8339;-.3356,-3.7817,2.7685; 0.1936340 0.1606508 0.1173236 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= 1235 RedAO= T EigKep= 1.17D-06 NBF= 1235 NBsUse= 1232 1.00D-06 EigRej= 6.68D-07 NBFU= 1232 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= 1376 1376 1376 1376 1376 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.17673656954 -2609.34295273786 -0.166216168315 -2609.33065975682 0.012292981032 -2609.34857702165 -0.017917264826 -2609.34906147309 -0.000484451444 -2609.34911866722 -0.000057194127 -2609.34912394407 -0.000005276847 -2609.34912480236 -0.000000858291 -2609.34912493597 -0.000000133607 -2609.34912494640 -0.000000010431 -2609.34912494697 -0.000000000577 -2609.34912494707 -0.000000000095 -2609.34912494709 -0.000000000024 -2609.34912495 13 2.602147297726e+03 -1.290133034058e+04 4.316652727768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7545853658 LenY= 7543917386 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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25.37915 25.38343 25.78671 25.79098 36.06856 50.07114 50.09174 50.16160 50.16547 189.41551 189.45452 190.08242 190.11062 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 43 44 45 46 47 S S S S O O O O N C C C 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 H H H -0.284142 -0.540607 0.406585 0.781294 -0.439430 -0.186380 -0.369854 -0.389114 -0.408267 0.728060 -0.798019 -0.599917 -0.224873 -0.213062 0.539948 0.617271 -0.577545 -0.602079 0.904317 -0.145707 -0.185462 -0.096529 -0.382363 -0.284734 -0.609346 -0.403383 0.306893 0.181373 0.221786 0.181061 0.203770 0.147223 0.139514 0.144018 0.156642 0.181737 0.133269 0.162144 0.211238 0.371968 0.164775 0.141170 0.141710 0.150881 0.139515 0.139972 0.142680 -0.00000 -2.3214 -1.4996 -2.7600 3.9058 -211.4599 -162.3880 -181.8928 14.6591 14.3753 -4.7745 -26.2130 22.8589 3.3541 14.6591 14.3753 -4.7745 -95.9103 -0.7739 12.9659 5.1780 -5.0045 -30.8236 1.5919 -2.6195 -17.1361 -9.6580 -6550.5315 -4982.2628 -2097.7223 215.2579 197.0679 32.4267 31.8986 -10.6021 9.8860 -1934.8216 -1455.9374 -1145.3151 17.1911 22.9876 71.7827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Single Point Bensultap CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2609.3491249 RMSD=6.509e-09 Dipole=-0.693482,-1.2464295,0.5716445 Quadrupole=19.6387042,-6.4774885,-13.1612157,2.9430199,2.9901591,-16.2790848 PG=C01[X(C17H21N1O4S4)] 0 2.0681769759 -2.5971756218 -1.2354364011 0 0.7204318199 0.5577163932 2.5069468085 0 0.2679821641 -1.8578250242 -2.139265592 0 0.0766951355 2.5316667434 1.8514604604 0 0.1224065242 -2.6487830024 -3.360789746 0 0.3035328269 -0.3910309388 -2.1902708245 0 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