Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 27-Aug-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 41 41 179 (5D, 7F) def2SVP 45 45 C1[X(C6H7NO2S)] C1[X(C6H7NO2S)] RB3LYP def2SVP FOpt # opt freq b3lyp scrf=(smd,solvent=dmso) def2svp em=gd3bj 150.13469999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;15;13;14;12;7;8;9;10;11;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0S0O0O0N0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.3939,1.2128,.0385;-.9992,1.2211,-.036;-.3202,.0007,-.068;-.9977,-1.2208,-.0372;-2.3922,-1.2142,.0375;-3.0882,-.0011,.0766;-2.9399,2.1587,.0622;-.4433,2.1589,-.0756;-.4407,-2.158,-.0777;-2.9372,-2.1607,.0604;-4.1794,-.0019,.1333;1.4687,.0015,-.1402;1.8915,1.284,-.7183;1.8921,-1.2713,-.739;1.919,-.0127,1.474;2.6378,.6902,1.6581;1.1062,.1125,2.0809; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/Proton Affinity/of_smd/dmso/benzenesulfonamide.log mem=110GB # opt freq b3lyp scrf=(smd,solvent=dmso) def2svp em=gd3bj 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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=21,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=21/2 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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=21,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 15 2 6 7 3 8 4 12 5 9 6 10 11 13 14 15 16 17 1.3967 1.399 1.0924 1.397 1.091 1.3972 1.7903 1.3965 1.091 1.3991 1.0924 1.0926 1.4689 1.469 1.676 1.022 1.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 15 14 15 15 16 17 17 120.1493 119.6733 120.1768 118.7762 121.0596 120.1629 121.8392 119.0921 119.0676 118.7717 120.1728 121.0543 120.1535 119.6809 120.1649 120.3084 119.8496 119.8416 107.691 107.7008 103.2744 120.8715 108.0066 107.9275 110.8882 110.9259 111.5969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 13 13 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 15 15 15 15 15 15 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 15 13 14 15 6 10 6 10 1 11 1 11 16 17 16 17 16 17 -0.1541 179.4414 -179.8711 -0.2756 -0.1404 -179.9013 179.5752 -0.1857 0.4669 -179.1481 -179.1323 1.2527 -0.4728 179.1293 179.1423 -1.2556 -23.8252 -155.6727 90.2935 156.5491 24.7016 -89.3322 0.1659 179.8815 -179.4326 0.283 0.1344 179.8953 -179.5799 0.1811 -132.4598 -7.8689 -18.5693 106.0217 113.6704 -121.7387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 189 A 179 A 311 189 630.6795618418 17 1.00e+00 60 F Berny optimization. local minimum Step number 22 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00168 0.01459 0.01955 0.02102 0.02113 0.02122 0.02139 0.02152 0.02183 0.02606 0.02798 0.10292 0.11359 0.14412 0.14884 0.15481 0.15881 0.15998 0.16003 0.16045 0.16213 0.19061 0.21981 0.22069 0.23424 0.25048 0.25492 0.28723 0.33072 0.34514 0.34537 0.34543 0.34725 0.34872 0.41935 0.41955 0.43573 0.44109 0.45603 0.45979 0.46402 0.47338 0.85737 0.87354 -1.30332362e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.64179 2.64128 2.06426 2.63687 2.06102 2.64300 3.37863 2.63577 2.06232 2.64690 2.06427 2.06477 2.77837 2.77575 3.17496 1.93653 1.93505 2.09604 2.08889 2.09826 2.07221 2.11703 2.09395 2.12847 2.08264 2.07200 2.07187 2.09989 2.11143 2.09649 2.08991 2.09678 2.10129 2.09158 2.09032 1.88305 1.90721 1.76983 2.08499 1.95228 1.84054 1.89959 1.93612 1.91947 -0.00226 3.13576 3.14147 -0.00369 -0.00169 -3.14112 3.13775 -0.00168 0.00680 3.13529 -3.13127 -0.00278 -0.00719 3.13298 -3.13576 0.00442 -0.18059 -2.47274 1.87294 2.94832 0.65617 -1.28133 0.00305 3.14138 -3.13712 0.00121 0.00129 3.14072 -3.13704 0.00239 2.73513 -1.43393 -1.54539 0.56874 0.74718 2.86131 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00009 -0.00002 0.00006 0.00002 -0.00004 -0.00005 -0.00011 -0.00095 -0.00093 -0.00095 -0.00088 -0.00086 -0.00088 -0.00004 -0.00002 0.00002 0.00004 0.00001 0.00001 -0.00000 -0.00001 0.00018 0.00023 0.00018 0.00022 0.00018 0.00022 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00009 -0.00002 0.00006 0.00002 -0.00004 -0.00005 -0.00011 -0.00095 -0.00093 -0.00095 -0.00088 -0.00086 -0.00088 -0.00004 -0.00002 0.00002 0.00004 0.00001 0.00001 -0.00000 -0.00001 0.00018 0.00023 0.00018 0.00022 0.00018 0.00022 2.64179 2.64128 2.06426 2.63687 2.06102 2.64300 3.37863 2.63577 2.06232 2.64689 2.06427 2.06477 2.77839 2.77576 3.17496 1.93653 1.93506 2.09604 2.08889 2.09825 2.07220 2.11702 2.09397 2.12848 2.08264 2.07200 2.07186 2.09986 2.11146 2.09649 2.08992 2.09678 2.10129 2.09158 2.09032 1.88304 1.90721 1.76986 2.08499 1.95227 1.84054 1.89961 1.93618 1.91946 -0.00231 3.13575 3.14145 -0.00368 -0.00166 -3.14108 3.13775 -0.00167 0.00682 3.13538 -3.13128 -0.00272 -0.00717 3.13295 -3.13581 0.00431 -0.18154 -2.47368 1.87200 2.94744 0.65530 -1.28220 0.00301 3.14136 -3.13710 0.00125 0.00130 3.14073 -3.13704 0.00239 2.73531 -1.43370 -1.54521 0.56897 0.74736 2.86153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001753 0.000567 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.911343e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 15 2 6 7 3 8 4 12 5 9 6 10 11 13 14 15 16 17 1.398 1.3977 1.0924 1.3954 1.0906 1.3986 1.7879 1.3948 1.0913 1.4007 1.0924 1.0926 1.4703 1.4689 1.6801 1.0248 1.024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 15 14 15 15 16 17 17 120.094 119.6847 120.2212 118.7286 121.2967 119.9744 121.9523 119.3265 118.717 118.7091 120.3148 120.976 120.1199 119.7431 120.1368 120.3948 119.8384 119.7666 107.8906 109.2751 101.4039 119.461 111.8575 105.4554 108.8388 110.9312 109.9776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 13 13 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 15 15 15 15 15 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 15 13 14 15 6 10 6 10 1 11 1 11 16 17 16 17 16 -0.1297 179.6656 179.9932 -0.2115 -0.0968 -179.9728 179.7796 -0.0964 0.3896 179.6388 -179.4084 -0.1593 -0.4122 179.5067 -179.6658 0.2532 -10.3473 -141.6779 107.3118 168.9263 37.5957 -73.4146 0.1745 179.9879 -179.7438 0.0696 0.0738 179.9498 -179.7389 0.1371 156.7112 -82.1581 -88.5443 32.5865 42.8103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.13469999999998 AuxInfo=1/0/N:1;2;3;4;5;6;15;13;14;12;7;8;9;10;11;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0S0O0O0N0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.3939,1.2128,.0385;-.9992,1.2211,-.036;-.3202,.0007,-.068;-.9977,-1.2208,-.0372;-2.3922,-1.2142,.0375;-3.0882,-.0011,.0766;-2.9399,2.1587,.0622;-.4433,2.1589,-.0756;-.4407,-2.158,-.0777;-2.9372,-2.1607,.0604;-4.1794,-.0019,.1333;1.4687,.0015,-.1402;1.8915,1.284,-.7183;1.8921,-1.2713,-.739;1.919,-.0127,1.474;2.6377,.6902,1.6581;1.1062,.1125,2.0809; 0.000000 1.396679 0.000000 2.404304 1.396956 0.000000 2.806616 2.441878 1.397151 0.000000 2.426977 2.806525 2.404258 1.396496 0.000000 1.398952 2.422907 2.771831 2.422965 1.399142 0.000000 1.092427 2.157495 3.396545 3.899030 3.417145 2.164920 0.000000 2.170978 1.090952 2.161753 3.425105 3.897342 3.418304 2.500391 0.000000 3.897449 3.425156 2.162045 1.090966 2.170769 3.418353 4.989847 4.316893 0.000000 3.417035 3.898939 3.396597 2.157413 1.092428 2.164965 4.319409 4.989742 2.500255 0.000000 2.161578 3.411428 3.864441 3.411385 2.161663 1.092610 2.491906 4.321041 4.320943 2.491768 0.000000 4.051968 2.754770 1.790316 2.754591 4.051671 4.562071 4.912181 2.883432 2.883234 4.911921 5.654673 0.000000 4.352279 2.970812 2.638437 3.884016 5.016227 5.203960 4.971543 2.574816 4.206760 5.982365 6.263731 1.468937 0.000000 5.014466 3.881513 2.638662 2.974257 4.354475 5.204073 5.979521 4.202476 2.581753 4.975116 6.263785 1.469019 2.555442 0.000000 4.707833 3.509797 2.718820 3.500075 4.700426 5.198609 5.506088 3.563418 3.546589 5.494963 6.244053 1.675957 2.547287 2.546081 0.000000 5.311630 4.047135 3.493413 4.443230 5.617260 5.980455 5.984401 3.828258 4.538921 6.462179 7.019777 2.252732 2.560590 3.185853 1.022024 0.000000 4.199128 3.184820 2.581606 3.269624 4.263203 4.650123 4.963142 3.352492 3.493938 5.059537 5.634186 2.253192 3.134382 3.237968 1.022016 1.690554 0.000000 C6H7NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.13469999999998 AuxInfo=1/0/N:1;2;3;4;5;6;15;13;14;12;7;8;9;10;11;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0S0O0O0N0H0H0/rB:;;;;;;;;;;;;;;;;/rC:2.3689,-1.2246,-.015;.9738,-1.2182,-.0808;.3058,.0087,-.0736;.9948,1.2226,-.0124;2.3896,1.2013,.0531;3.0746,-.0187,.0532;2.9063,-2.1757,-.0218;.409,-2.1495,-.1435;.4462,2.1655,-.0226;2.9434,2.1418,.0995;4.1661,-.0294,.1029;-1.4834,.0261,-.1344;-1.9215,-1.2355,-.7461;-1.8987,1.3193,-.694;-1.9236,-.0017,1.4825;-2.6477,-.703,1.651;-1.1083,-.1515,2.0803; 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0.000000 1.397976 0.000000 2.403465 1.395370 0.000000 2.807774 2.443111 1.398615 0.000000 2.428276 2.807358 2.403272 1.394788 0.000000 1.397703 2.422275 2.769551 2.422407 1.400678 0.000000 1.092360 2.158727 3.395655 3.900128 3.418600 2.164212 0.000000 2.174375 1.090644 2.158063 3.424590 3.897824 3.418928 2.505559 0.000000 3.899017 3.427093 2.165178 1.091334 2.168711 3.418009 4.991369 4.316684 0.000000 3.417557 3.899711 3.396444 2.156492 1.092363 2.165993 4.319941 4.990176 2.498441 0.000000 2.160351 3.411138 3.862179 3.410192 2.162254 1.092628 2.491178 4.322787 4.319598 2.491575 0.000000 4.051612 2.754532 1.787896 2.748758 4.045080 4.557409 4.913154 2.882120 2.877422 4.905211 5.650032 0.000000 4.331246 2.938128 2.640694 3.912530 5.036912 5.203788 4.938022 2.503703 4.254004 6.013556 6.263702 1.470252 0.000000 4.992691 3.845550 2.662321 3.066545 4.421720 5.223450 5.936066 4.124587 2.744815 5.068668 6.282640 1.468863 2.538407 0.000000 4.797027 3.639312 2.684629 3.295383 4.540477 5.163623 5.659114 3.808512 3.212067 5.271034 6.209327 1.680114 2.612226 2.509113 0.000000 5.781350 4.587409 3.567332 4.078536 5.386090 6.113101 6.651777 4.693440 3.777669 6.034749 7.163027 2.232677 3.046441 2.588849 1.024769 0.000000 4.792663 3.650354 3.047333 3.849972 4.942918 5.336712 5.516499 3.627909 3.978858 5.749320 6.345901 2.258441 2.702352 3.385588 1.023987 1.678012 0.000000 C6H7NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.13469999999998 AuxInfo=1/0/N:1;2;3;4;5;6;15;13;14;12;7;8;9;10;11;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0S0O0O0N0H0H0/rB:;;;;;;;;;;;;;;;;/rC:2.4144,-1.189,.0501;1.018,-1.2263,-.0031;.3163,-.0212,-.0525;.9691,1.2157,-.0584;2.3627,1.2381,-.0046;3.0833,.0383,.0503;2.9794,-2.1231,.0893;.4763,-2.1729,-.0097;.3939,2.1419,-.1057;2.8899,2.1948,-.0085;4.1749,.0625,.0915;-1.4697,-.0503,-.1306;-1.8883,-1.4376,-.3792;-1.9332,1.016,-1.0281;-1.8783,.4584,1.4176;-2.8235,.8536,1.3974;-1.8389,-.3207,2.081; 2.5577921 0.8257432 0.7207514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 1 1 1 1 1 16 8 8 7 1 1 0.000400013 0.000366619 -0.000357470 -0.000204296 0.000793162 0.000464368 -0.000898516 -0.002484174 0.001885654 -0.000094151 -0.000275457 0.000229701 -0.000421373 -0.000176799 -0.000157590 0.000397572 -0.000415160 0.000016328 0.000036039 -0.000029585 -0.000038904 0.000128743 -0.000014298 0.000207062 0.000121314 0.000106474 0.000035914 0.000007153 0.000030784 0.000035204 0.000020459 0.000006298 0.000038997 -0.006680304 -0.001185859 -0.000018258 0.006235967 0.000355710 -0.006317548 0.002089028 0.004715204 -0.002499281 -0.001377622 -0.005344405 0.005315246 -0.001493834 0.001904914 -0.000348059 0.001733807 0.001646571 0.001508637 0.006680304 0.002183397 8 -835.785681946 PT7219.500S 2025-08-27T10:06:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H H H S O O N H H -0.001747 0.034259 -0.135104 0.035187 -0.002037 0.028364 0.022764 0.015277 0.015524 0.022531 0.023310 0.869524 -0.499297 -0.494068 -0.282146 0.168896 0.178761 -0.00000 -89.07220 -19.11950 -19.11815 -14.34645 -10.22025 -10.20802 -10.20770 -10.20193 -10.20071 -10.20045 -8.13530 -6.10385 -6.10337 -6.10207 -1.10222 -0.98491 -0.89316 -0.86462 -0.76758 -0.75226 -0.66477 -0.61372 -0.58832 -0.54317 -0.51400 -0.50218 -0.47588 -0.46765 -0.44791 -0.43462 -0.43318 -0.38734 -0.37560 -0.35785 -0.35091 -0.32498 -0.31178 -0.30260 -0.28987 -0.27025 -0.26534 -0.03992 -0.02135 0.05537 0.07610 0.09324 0.10346 0.10858 0.11281 0.11697 0.13615 0.13800 0.15943 0.16672 0.16818 0.26958 0.28365 0.29442 0.30735 0.33831 0.39586 0.40494 0.42560 0.42782 0.44045 0.45796 0.47267 0.48032 0.48766 0.51323 0.52412 0.53198 0.54579 0.58193 0.59165 0.61018 0.62238 0.64096 0.64864 0.66456 0.66655 0.68076 0.69970 0.70672 0.72133 0.72518 0.73352 0.74514 0.77344 0.79139 0.80623 0.81508 0.83470 0.85459 0.86095 0.91050 0.95294 0.97784 0.99411 1.03256 1.03656 1.05802 1.08779 1.12645 1.14600 1.16064 1.16996 1.21690 1.22444 1.23562 1.24289 1.26065 1.28120 1.29609 1.30369 1.31843 1.48596 1.49431 1.52716 1.58820 1.63966 1.67557 1.68811 1.70328 1.71930 1.73819 1.74385 1.74522 1.75953 1.79406 1.81492 1.83063 1.85831 1.89652 1.93550 1.94737 1.97233 1.97680 2.04141 2.07724 2.09320 2.13006 2.13937 2.14948 2.21103 2.25746 2.28556 2.29644 2.30065 2.34271 2.34697 2.51522 2.53185 2.57605 2.59377 2.60132 2.62807 2.63144 2.64878 2.65823 2.67382 2.69085 2.70750 2.71843 2.71923 2.80066 2.81338 2.84822 2.87028 2.89820 2.96024 3.01242 3.05962 3.10759 3.19407 3.27541 3.33102 3.42276 3.59210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H H H S O O N H H -0.001654 0.022602 -0.094352 0.030147 -0.003776 0.026548 0.021922 0.014391 0.014652 0.022394 0.022593 0.857531 -0.488714 -0.506262 -0.275065 0.170579 0.166464 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1327 0.1178 4.0457 5.1182 -55.4170 -64.2484 -65.7868 -1.7687 -10.0077 -0.6152 6.4004 -2.4310 -3.9694 -1.7687 -10.0077 -0.6152 -0.7895 3.7725 9.1953 13.9661 7.4322 26.4750 -19.8089 -6.5974 3.9967 -2.2076 -1264.9178 -408.7446 -179.0402 -23.5101 -59.0684 -8.5944 -3.2622 -24.5371 -6.3400 -307.1743 -274.1644 -113.2630 8.5165 -9.8224 7.9825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -835.7856819 4.993E-9 4.377E-6 4.4454652,-1.7526548,-2.6928103,-0.3277201,7.6899319,0.5695689 C01 [X(C6H7N1O2S1)] -1.2710851 0.0796433 1.5597375 0.000001095 -0.000000643 -0.000000744 -0.000000125 -0.000000151 -0.000009134 0.000000326 0.000001991 -0.000000718 -0.000003135 -0.000003965 0.000005052 0.000000441 0.000000282 0.000003701 0.000000686 -0.000001753 -0.000000312 -0.000000738 -0.000001898 -0.000005977 -0.000000967 -0.000002213 -0.000005540 0.000002370 0.000000514 0.000006339 -0.000000386 -0.000000085 0.000008451 0.000000013 -0.000001656 0.000000824 -0.000009589 -0.000007157 0.000002792 0.000001877 0.000007465 -0.000007067 0.000004012 -0.000011624 -0.000001159 0.000006221 0.000008772 -0.000001313 -0.000001941 0.000006413 0.000003236 -0.000000161 0.000005707 0.000001569 150.13469999999998 AuxInfo=1/0/N:1;2;3;4;5;6;15;13;14;12;7;8;9;10;11;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0S0O0O0N0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.5036,1.1912,-.1008;-1.108,1.2687,-.1262;-.3689,.0889,-.0328;-.9834,-1.1627,.0769;-2.3766,-1.2253,.1016;-3.1346,-.0507,.0137;-3.0976,2.1051,-.1728;-.5954,2.2268,-.2203;-.3792,-2.0693,.1403;-2.8741,-2.194,.1866;-4.2256,-.1065,.0327;1.4167,.1686,-.0735;1.7992,1.5353,-.4574;1.9355,-.9699,-.8432;1.8006,-.1618,1.5284;2.7577,-.5256,1.5711;1.7205,.6806,2.105; Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 45 C1[X(C6H7NO2S)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.13469999999998 AuxInfo=1/0/N:1;2;3;4;5;6;15;13;14;12;7;8;9;10;11;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0S0O0O0N0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-2.5036,1.1912,-.1008;-1.108,1.2687,-.1262;-.3689,.0889,-.0328;-.9834,-1.1627,.0769;-2.3766,-1.2253,.1016;-3.1346,-.0507,.0137;-3.0976,2.1051,-.1728;-.5954,2.2268,-.2203;-.3792,-2.0693,.1403;-2.8741,-2.194,.1866;-4.2256,-.1065,.0327;1.4167,.1686,-.0735;1.7992,1.5353,-.4574;1.9355,-.9699,-.8432;1.8006,-.1618,1.5284;2.7577,-.5256,1.5711;1.7205,.6806,2.105; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 15 2 6 7 3 8 4 12 5 9 6 10 11 13 14 15 16 17 1.398 1.3977 1.0924 1.3954 1.0906 1.3986 1.7879 1.3948 1.0913 1.4007 1.0924 1.0926 1.4703 1.4689 1.6801 1.0248 1.024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 15 14 15 15 16 17 17 120.094 119.6847 120.2212 118.7286 121.2967 119.9744 121.9523 119.3265 118.717 118.7091 120.3148 120.976 120.1199 119.7431 120.1368 120.3948 119.8384 119.7666 107.8906 109.2751 101.4039 119.461 111.8575 105.4554 108.8388 110.9312 109.9776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 13 13 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 15 15 15 15 15 15 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 15 13 14 15 6 10 6 10 1 11 1 11 16 17 16 17 16 17 -0.1297 179.6656 179.9932 -0.2115 -0.0968 -179.9728 179.7796 -0.0964 0.3896 179.6388 -179.4084 -0.1593 -0.4122 179.5067 -179.6658 0.2532 -10.3473 -141.6779 107.3118 168.9263 37.5957 -73.4146 0.1745 179.9879 -179.7438 0.0696 0.0738 179.9498 -179.7389 0.1371 156.7112 -82.1581 -88.5443 32.5865 42.8103 163.941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00166 0.01370 0.01752 0.01822 0.02005 0.02032 0.02398 0.02621 0.02841 0.03044 0.03068 0.10304 0.10488 0.10874 0.11229 0.12074 0.12164 0.12195 0.12478 0.14199 0.16732 0.17411 0.18035 0.19009 0.19375 0.19624 0.23816 0.26074 0.29417 0.30237 0.35981 0.35997 0.36180 0.36340 0.36642 0.42031 0.42338 0.44073 0.44366 0.47712 0.47795 0.51933 0.59078 0.59867 Angle between quadratic step and forces= 77.73 degrees. 1 2 0.00091921 0.00000040 0.00000030 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.64179 2.64128 2.06426 2.63687 2.06102 2.64300 3.37863 2.63577 2.06232 2.64690 2.06427 2.06477 2.77837 2.77575 3.17496 1.93653 1.93505 2.09604 2.08889 2.09826 2.07221 2.11703 2.09395 2.12847 2.08264 2.07200 2.07187 2.09989 2.11143 2.09649 2.08991 2.09678 2.10129 2.09158 2.09032 1.88305 1.90721 1.76983 2.08499 1.95228 1.84054 1.89959 1.93612 1.91947 -0.00226 3.13576 3.14147 -0.00369 -0.00169 -3.14112 3.13775 -0.00168 0.00680 3.13529 -3.13127 -0.00278 -0.00719 3.13298 -3.13576 0.00442 -0.18059 -2.47274 1.87294 2.94832 0.65617 -1.28133 0.00305 3.14138 -3.13712 0.00121 0.00129 3.14072 -3.13704 0.00239 2.73513 -1.43393 -1.54539 0.56874 0.74718 2.86131 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-1.54522 0.56897 0.74734 2.86153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002938 0.000919 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.477486e-09 def2SVP (5D, 7F) 189 A 179 A 179 311 189 41 41 630.0305283564 17 17 17 1.00e+00 60 F 0.000000 1.397976 0.000000 2.403465 1.395370 0.000000 2.807774 2.443111 1.398615 0.000000 2.428276 2.807358 2.403272 1.394788 0.000000 1.397703 2.422275 2.769551 2.422407 1.400678 0.000000 1.092360 2.158727 3.395655 3.900128 3.418600 2.164212 0.000000 2.174375 1.090644 2.158063 3.424590 3.897824 3.418928 2.505559 0.000000 3.899017 3.427093 2.165178 1.091334 2.168711 3.418009 4.991369 4.316684 0.000000 3.417557 3.899711 3.396444 2.156492 1.092363 2.165993 4.319941 4.990176 2.498441 0.000000 2.160351 3.411138 3.862179 3.410192 2.162254 1.092628 2.491178 4.322787 4.319598 2.491575 0.000000 4.051612 2.754532 1.787896 2.748758 4.045080 4.557409 4.913154 2.882120 2.877422 4.905211 5.650032 0.000000 4.331246 2.938128 2.640694 3.912530 5.036912 5.203788 4.938022 2.503703 4.254004 6.013556 6.263702 1.470252 0.000000 4.992691 3.845550 2.662321 3.066545 4.421720 5.223450 5.936066 4.124587 2.744815 5.068668 6.282640 1.468863 2.538407 0.000000 4.797027 3.639312 2.684629 3.295383 4.540477 5.163623 5.659114 3.808512 3.212067 5.271034 6.209327 1.680114 2.612226 2.509113 0.000000 5.781350 4.587409 3.567332 4.078536 5.386090 6.113101 6.651777 4.693440 3.777669 6.034749 7.163027 2.232677 3.046441 2.588849 1.024769 0.000000 4.792663 3.650354 3.047333 3.849972 4.942918 5.336712 5.516499 3.627909 3.978858 5.749320 6.345901 2.258441 2.702352 3.385588 1.023987 1.678012 0.000000 C6H7NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.13469999999998 AuxInfo=1/0/N:1;2;3;4;5;6;15;13;14;12;7;8;9;10;11;16;17/rA:17nC0C0C0C0C0C0H0H0H0H0H0S0O0O0N0H0H0/rB:;;;;;;;;;;;;;;;;/rC:2.4144,-1.189,.0501;1.018,-1.2263,-.0031;.3163,-.0212,-.0525;.9691,1.2157,-.0584;2.3627,1.2381,-.0046;3.0833,.0383,.0503;2.9794,-2.1231,.0893;.4763,-2.1729,-.0097;.3939,2.1419,-.1057;2.8899,2.1948,-.0085;4.1749,.0625,.0915;-1.4697,-.0503,-.1306;-1.8883,-1.4376,-.3792;-1.9332,1.016,-1.0281;-1.8783,.4584,1.4176;-2.8235,.8536,1.3974;-1.8389,-.3207,2.081; 2.5577921 0.8257432 0.7207514 1 -835.785681946 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=166272578. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.05D-14 1.85D-09 XBig12= 1.22D+02 5.73D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.05D-14 1.85D-09 XBig12= 3.04D+01 1.02D+00. 51 vectors produced by pass 2 Test12= 1.05D-14 1.85D-09 XBig12= 2.30D-01 8.71D-02. 51 vectors produced by pass 3 Test12= 1.05D-14 1.85D-09 XBig12= 1.54D-03 4.85D-03. 51 vectors produced by pass 4 Test12= 1.05D-14 1.85D-09 XBig12= 5.40D-06 3.59D-04. 43 vectors produced by pass 5 Test12= 1.05D-14 1.85D-09 XBig12= 5.42D-09 1.02D-05. 9 vectors produced by pass 6 Test12= 1.05D-14 1.85D-09 XBig12= 4.65D-12 2.78D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 1.85D-09 XBig12= 3.15D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 310 with 54 vectors. Isotropic polarizability for W= 0.000000 120.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1357.600S 2025-08-27T10:06:59.000 -89.07220 -19.11950 -19.11815 -14.34645 -10.22025 -10.20802 -10.20770 -10.20193 -10.20071 -10.20045 -8.13530 -6.10385 -6.10337 -6.10207 -1.10222 -0.98491 -0.89316 -0.86462 -0.76758 -0.75226 -0.66477 -0.61372 -0.58832 -0.54317 -0.51400 -0.50218 -0.47588 -0.46765 -0.44791 -0.43462 -0.43318 -0.38734 -0.37560 -0.35785 -0.35091 -0.32498 -0.31178 -0.30260 -0.28987 -0.27025 -0.26534 -0.03992 -0.02135 0.05537 0.07610 0.09324 0.10346 0.10858 0.11281 0.11697 0.13615 0.13800 0.15943 0.16672 0.16818 0.26958 0.28365 0.29442 0.30735 0.33831 0.39586 0.40494 0.42560 0.42782 0.44045 0.45796 0.47267 0.48032 0.48766 0.51323 0.52412 0.53198 0.54579 0.58193 0.59165 0.61018 0.62238 0.64096 0.64864 0.66456 0.66655 0.68076 0.69970 0.70672 0.72133 0.72518 0.73352 0.74514 0.77344 0.79139 0.80623 0.81508 0.83470 0.85459 0.86095 0.91050 0.95294 0.97784 0.99411 1.03256 1.03656 1.05802 1.08779 1.12645 1.14600 1.16064 1.16996 1.21690 1.22444 1.23562 1.24289 1.26065 1.28120 1.29609 1.30369 1.31843 1.48596 1.49431 1.52716 1.58820 1.63966 1.67557 1.68811 1.70328 1.71930 1.73819 1.74385 1.74522 1.75953 1.79406 1.81492 1.83063 1.85831 1.89652 1.93550 1.94737 1.97233 1.97680 2.04141 2.07724 2.09320 2.13006 2.13937 2.14948 2.21103 2.25746 2.28556 2.29644 2.30065 2.34271 2.34697 2.51522 2.53185 2.57605 2.59377 2.60132 2.62807 2.63144 2.64878 2.65823 2.67382 2.69085 2.70750 2.71843 2.71923 2.80066 2.81338 2.84822 2.87028 2.89820 2.96024 3.01242 3.05962 3.10759 3.19407 3.27541 3.33102 3.42276 3.59210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H H H S O O N H H -0.001654 0.022602 -0.094351 0.030147 -0.003776 0.026547 0.021922 0.014391 0.014652 0.022394 0.022593 0.857532 -0.488714 -0.506262 -0.275065 0.170579 0.166464 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 15 C C C C C C S O O N 0.020268 0.036993 -0.094351 0.044799 0.018618 0.049141 0.857532 -0.488714 -0.506262 0.061978 0.00000 154.529 -3.232 135.840 -0.908 -1.981 69.636 168.325 -2.319 170.910 5.209 -3.967 84.567 -18.7232 -10.5136 0.0027 0.0036 0.0039 11.7296 30.4632 115.4911 181.1366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8451 115.4143 181.1245 192.2911 305.0969 312.7412 337.1468 415.7722 428.6508 467.1239 533.8164 545.8579 625.7362 674.6535 712.6308 716.3585 773.8673 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