Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 2-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 22 22 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water)Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 222.22379999999987 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22/rA:22nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.132,1.319,-.195;3.496,-2.011,1.3;1.572,1.308,-1.584;1.079,2.58,.533;2.09,.212,.698;-4.267,-1.148,.155;2.544,-1.347,-1.084;-.453,.595,-.093;-.867,-.319,-1.062;-1.306,.93,.959;-2.986,-.562,.072;-2.133,-.897,-.98;-2.573,.351,1.041;2.672,-1.011,.24;-.224,-.593,-1.893;-1.003,1.633,1.73;-2.444,-1.607,-1.742;-3.228,.619,1.866;-4.567,-1.81,-.548;-4.886,-.905,.917;2.068,-.751,-1.751;2.941,-2.207,-1.445; g16 /usr/local/g16/l1.exe "/home/sgervasoni/sulfathiourea_-1/geom/Gau-618581.inp" -scrdir="/home/sgervasoni/sulfathiourea_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 3 4 5 8 14 14 11 19 20 14 21 22 9 10 12 15 13 16 12 13 17 18 1.4571 1.457 1.7148 1.7455 1.6741 1.4298 1.4111 1.0112 1.0114 1.372 1.0133 1.0137 1.3949 1.3952 1.3941 1.0859 1.3954 1.0865 1.3952 1.394 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 11 11 19 14 14 21 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 8 5 8 8 14 19 20 20 21 22 22 9 10 10 12 15 15 13 16 16 12 13 13 11 17 17 11 18 18 5 7 7 119.5924 108.8353 109.0736 108.5918 107.2624 102.0693 127.791 120.0208 120.0099 119.9693 122.3467 120.9923 116.653 120.0457 119.976 119.9784 120.0214 121.4141 118.5637 119.9865 121.3276 118.6842 119.977 120.0044 120.0185 120.0002 119.3018 120.698 119.995 119.3033 120.7017 120.5631 120.709 118.7278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 3 3 4 4 5 5 1 1 19 19 20 20 21 21 22 22 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 6 6 13 13 6 6 12 12 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 8 8 8 8 8 8 14 14 11 11 11 11 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 9 10 9 10 9 10 2 7 12 13 12 13 2 5 2 5 12 15 12 15 13 16 13 16 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 -32.2447 -163.9453 82.9702 25.0487 -154.9982 155.9383 -24.1086 -89.9917 89.9614 -175.8978 4.2188 -0.0428 179.9725 -179.9547 0.0606 -178.6561 1.2271 0.2797 -179.8371 179.9965 -0.3326 0.0435 179.7144 -179.9789 -0.4575 -0.0258 179.4956 -0.0435 179.936 -179.7237 0.2557 0.0082 179.9212 -179.5258 0.3872 -179.9588 0.062 0.0258 -179.9533 179.9765 0.0647 -0.0082 -179.92 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 22 1.00e+00 60 F Berny optimization. local minimum Step number 32 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00601 0.00732 0.00900 0.01412 0.01565 0.01840 0.02000 0.02034 0.02156 0.02159 0.02163 0.02187 0.02241 0.02319 0.04458 0.07142 0.11722 0.13147 0.15323 0.15562 0.15969 0.15987 0.16011 0.16038 0.16139 0.16805 0.20637 0.21108 0.22043 0.22476 0.23201 0.23597 0.24225 0.24978 0.25245 0.25764 0.28690 0.31180 0.33661 0.35160 0.35173 0.35246 0.35371 0.39828 0.42152 0.43330 0.44210 0.45442 0.45750 0.45768 0.46235 0.46469 0.46672 0.47129 0.48487 0.59015 0.79409 0.90107 0.93533 -1.29382909e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.82541 2.79359 3.10441 3.37658 3.28555 2.53758 2.61311 1.91020 1.91016 2.56806 1.91808 1.90450 2.64267 2.64736 2.62656 2.04852 2.62188 2.05019 2.66403 2.66830 2.05298 2.05290 2.02456 1.99074 1.86107 1.85242 1.87100 1.85391 2.14039 2.03010 2.03032 1.96632 2.07148 2.04583 2.07511 2.10359 2.08800 2.09102 2.09694 2.09040 2.09577 2.09743 2.09445 2.09127 2.10829 2.10550 2.06821 2.10659 2.09139 2.08520 2.10617 2.09236 2.08465 2.07795 2.05626 2.14883 -0.57559 -2.82656 1.46909 0.29861 -2.87919 2.47759 -0.70021 -1.83085 1.27453 -3.04405 0.07839 0.40596 -2.78880 2.78683 -0.40793 -2.85915 0.30136 -0.16670 2.99382 3.10844 -0.04617 0.00312 3.13170 -3.10807 0.04325 -0.00243 -3.13429 -0.00404 3.13334 -3.13258 0.00480 0.00265 -3.13437 3.13452 -0.00250 3.09370 -0.04369 0.00417 -3.13323 -3.09309 0.04395 -0.00347 3.13357 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 2.82541 2.79359 3.10441 3.37658 3.28555 2.53758 2.61311 1.91020 1.91016 2.56806 1.91808 1.90450 2.64267 2.64736 2.62656 2.04852 2.62188 2.05019 2.66403 2.66830 2.05298 2.05290 2.02456 1.99074 1.86107 1.85242 1.87100 1.85391 2.14039 2.03010 2.03032 1.96632 2.07148 2.04583 2.07511 2.10359 2.08800 2.09102 2.09694 2.09040 2.09577 2.09743 2.09445 2.09127 2.10829 2.10550 2.06821 2.10659 2.09139 2.08520 2.10617 2.09236 2.08465 2.07795 2.05626 2.14883 -0.57559 -2.82657 1.46908 0.29862 -2.87919 2.47760 -0.70020 -1.83084 1.27454 -3.04405 0.07839 0.40597 -2.78879 2.78682 -0.40794 -2.85915 0.30136 -0.16670 2.99382 3.10844 -0.04617 0.00312 3.13170 -3.10807 0.04326 -0.00243 -3.13429 -0.00404 3.13334 -3.13258 0.00481 0.00265 -3.13437 3.13452 -0.00250 3.09370 -0.04369 0.00417 -3.13323 -3.09309 0.04395 -0.00347 3.13357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000021 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.577092e-12 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 1 1 1 1 2 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 3 4 5 8 14 14 11 19 20 14 21 22 9 10 12 15 13 16 12 13 17 18 1.4951 1.4783 1.6428 1.7868 1.7386 1.3428 1.3828 1.0108 1.0108 1.359 1.015 1.0078 1.3984 1.4009 1.3899 1.084 1.3874 1.0849 1.4097 1.412 1.0864 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 1 11 11 19 14 14 21 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 8 5 8 8 14 19 20 20 21 22 22 9 10 10 12 15 15 13 16 16 12 13 13 11 17 17 11 18 18 5 7 7 115.9988 114.0611 106.6313 106.136 107.2005 106.221 122.6352 116.3162 116.329 112.6618 118.6869 117.2173 118.8951 120.5269 119.6338 119.8069 120.1458 119.7712 120.0788 120.1737 120.0031 119.8208 120.7959 120.636 118.4999 120.6986 119.8278 119.4732 120.6745 119.8834 119.4416 119.0576 117.8149 123.1187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 3 3 4 4 5 5 1 1 19 19 20 20 21 21 22 22 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 6 6 13 13 6 6 12 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 5 5 8 8 8 8 8 8 14 14 11 11 11 11 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 14 14 14 9 10 9 10 9 10 2 7 12 13 12 13 2 5 2 5 12 15 12 15 13 16 13 16 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 -32.9787 -161.9502 84.1727 17.1092 -164.9657 141.9556 -40.1192 -104.9 73.0252 -174.4115 4.4914 23.2598 -159.7867 159.6738 -23.3727 -163.8175 17.2668 -9.5512 171.5331 178.1004 -2.6454 0.1788 179.433 -178.0795 2.4783 -0.1392 -179.5814 -0.2315 179.5271 -179.4834 0.2752 0.1517 -179.5863 179.5949 -0.1431 177.256 -2.5035 0.2387 -179.5208 -177.2211 2.518 -0.1988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22/rA:22nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.132,1.319,-.195;3.496,-2.011,1.3;1.572,1.308,-1.584;1.079,2.58,.533;2.09,.212,.698;-4.267,-1.148,.155;2.544,-1.347,-1.084;-.453,.595,-.093;-.867,-.319,-1.062;-1.306,.93,.959;-2.986,-.562,.072;-2.133,-.897,-.98;-2.573,.351,1.041;2.672,-1.011,.24;-.224,-.593,-1.893;-1.003,1.633,1.73;-2.444,-1.607,-1.742;-3.228,.619,1.866;-4.567,-1.81,-.548;-4.886,-.905,.917;2.068,-.751,-1.751;2.941,-2.207,-1.445; 0.000000 4.348841 0.000000 1.457066 4.799478 0.000000 1.457022 5.244755 2.518476 0.000000 1.714836 2.698327 2.584002 2.580072 0.000000 5.946242 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2.48336 2.49181 2.49739 2.50432 2.54459 2.56388 2.59795 2.61507 2.61803 2.65553 2.67275 2.69102 2.70003 2.74319 2.75550 2.76702 2.79902 2.85283 2.86133 2.97732 2.98839 2.99585 3.00955 3.06291 3.18507 3.25027 3.26300 3.28643 3.36027 3.40343 3.50247 3.51872 3.55931 3.78284 3.82295 3.91346 3.98607 4.04843 4.06867 4.07654 4.10832 4.13419 4.16113 4.23645 4.37190 4.43149 4.44014 4.79906 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 S S O O N N N C C C C C C C H H H H H H H H 1.120817 -0.594676 -0.631573 -0.600213 -0.612348 -0.668498 -0.585538 -0.180337 -0.104450 -0.102092 0.279303 -0.125623 -0.125812 0.311647 0.118814 0.120308 0.105603 0.106772 0.286791 0.286936 0.304545 0.289625 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -17.4017 -3.6615 -5.3631 18.5739 -122.5170 -117.4263 -104.7985 16.5311 -25.8587 15.1357 -7.6031 -2.5124 10.1154 16.5311 -25.8587 15.1357 -318.0702 4.5476 -37.8445 -100.7545 2.6570 -61.7814 -85.3322 8.3373 -31.7398 34.8441 -3788.3303 -1139.7720 -717.7737 538.6950 -504.3693 173.0850 131.1934 -212.0194 141.4481 -810.6728 -755.0489 -302.1922 161.6124 -110.7427 68.2201 0 -1382.766975 6.704E-9 1.898E-6 -5.6527057,-1.86788,7.5205857,12.2904445,-19.225314,11.2530388 C01 [X(C7H8N3O2S2)] -6.2220804 -1.5383242 -2.038565 -0.000000637 -0.000001308 -0.000000525 0.000000503 -0.000000439 -0.000001774 0.000000252 -0.000002679 -0.000004861 0.000001984 -0.000000249 -0.000003375 0.000000895 0.000000240 -0.000002862 -0.000000133 0.000002378 0.000003613 -0.000001122 -0.000002294 -0.000001196 0.000000795 -0.000000089 -0.000000927 -0.000000976 -0.000000847 0.000000472 0.000001002 0.000001219 -0.000000400 -0.000000095 0.000001387 0.000002339 -0.000000898 0.000000106 0.000001853 0.000001429 0.000002082 0.000001161 0.000000098 -0.000001544 -0.000002231 -0.000001654 -0.000001673 0.000000028 0.000002330 0.000001765 -0.000001098 -0.000001978 -0.000000534 0.000002670 0.000001977 0.000003030 0.000001497 -0.000001009 0.000001516 0.000004586 0.000000516 0.000002956 0.000004270 -0.000001483 -0.000002502 -0.000001935 -0.000001797 -0.000002519 -0.000001306 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22/rA:22nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1781,1.2058,-.2925;3.4706,-1.852,1.5096;1.575,1.1233,-1.7317;1.1559,2.5613,.2969;2.0997,.287,.7101;-4.357,-1.0173,.1387;2.5353,-1.3721,-.9336;-.4819,.554,-.1817;-1.0112,-.2214,-1.2181;-1.2417,.7865,.972;-3.065,-.5328,.0487;-2.2889,-.7572,-1.1065;-2.517,.2523,1.0866;2.6338,-.8854,.3314;-.4264,-.3933,-2.1145;-.8369,1.3933,1.7751;-2.698,-1.3524,-1.9181;-3.1048,.4411,1.9805;-4.5819,-1.8064,-.4517;-4.7383,-1.107,1.0705;2.2806,-.7356,-1.6821;3.0769,-2.1926,-1.1553; Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.22379999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;3;4;1;2;15;16;17;18;19;20;21;22/rA:22nS0S0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.1781,1.2058,-.2925;3.4706,-1.852,1.5096;1.575,1.1233,-1.7317;1.1559,2.5613,.2969;2.0997,.287,.7101;-4.357,-1.0173,.1387;2.5353,-1.3721,-.9336;-.4819,.554,-.1817;-1.0112,-.2214,-1.2181;-1.2417,.7865,.972;-3.065,-.5328,.0487;-2.2889,-.7572,-1.1065;-2.517,.2523,1.0866;2.6338,-.8854,.3314;-.4264,-.3933,-2.1145;-.8369,1.3933,1.7751;-2.698,-1.3524,-1.9181;-3.1048,.4411,1.9805;-4.5819,-1.8064,-.4517;-4.7383,-1.107,1.0705;2.2806,-.7356,-1.6821;3.0769,-2.1926,-1.1553; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 3 4 5 8 14 14 11 19 20 14 21 22 9 10 12 15 13 16 12 13 17 18 1.4951 1.4783 1.6428 1.7868 1.7386 1.3428 1.3828 1.0108 1.0108 1.359 1.015 1.0078 1.3984 1.4009 1.3899 1.084 1.3874 1.0849 1.4097 1.412 1.0864 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 1 11 11 19 14 14 21 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 8 5 8 8 14 19 20 20 21 22 22 9 10 10 12 15 15 13 16 16 12 13 13 11 17 17 11 18 18 5 7 7 115.9988 114.0611 106.6313 106.136 107.2005 106.221 122.6352 116.3162 116.329 112.6618 118.6869 117.2173 118.8951 120.5269 119.6338 119.8069 120.1458 119.7712 120.0788 120.1737 120.0031 119.8208 120.7959 120.636 118.4999 120.6986 119.8278 119.4732 120.6745 119.8834 119.4416 119.0576 117.8149 123.1187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 8 3 3 4 4 5 5 1 1 19 19 20 20 21 21 22 22 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 6 6 13 13 6 6 12 12 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 8 8 8 8 8 8 14 14 11 11 11 11 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 9 10 9 10 9 10 2 7 12 13 12 13 2 5 2 5 12 15 12 15 13 16 13 16 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 -32.9787 -161.9502 84.1727 17.1092 -164.9657 141.9556 -40.1192 -104.9 73.0252 -174.4115 4.4914 23.2598 -159.7867 159.6738 -23.3727 -163.8175 17.2668 -9.5512 171.5331 178.1004 -2.6454 0.1788 179.433 -178.0795 2.4783 -0.1392 -179.5814 -0.2315 179.5271 -179.4834 0.2752 0.1517 -179.5863 179.5949 -0.1431 177.256 -2.5035 0.2387 -179.5208 -177.2211 2.518 -0.1988 179.5403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00482 0.00661 0.00707 0.01191 0.01233 0.01575 0.01627 0.01746 0.01925 0.02140 0.02218 0.02759 0.02852 0.02921 0.04349 0.06888 0.10798 0.11222 0.11419 0.11821 0.12225 0.12546 0.13049 0.14071 0.14845 0.15442 0.16284 0.16777 0.17630 0.18471 0.19147 0.19751 0.20021 0.21406 0.21479 0.22865 0.25374 0.28282 0.31582 0.31717 0.35806 0.35945 0.36404 0.36785 0.37741 0.40310 0.41887 0.44453 0.45020 0.45913 0.46951 0.47318 0.48164 0.48432 0.50027 0.50394 0.51597 0.55964 0.79799 Angle between quadratic step and forces= 73.58 degrees. 1 2 0.00000769 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.82541 2.79359 3.10441 3.37658 3.28555 2.53758 2.61311 1.91020 1.91016 2.56806 1.91808 1.90450 2.64267 2.64736 2.62656 2.04852 2.62188 2.05019 2.66403 2.66830 2.05298 2.05290 2.02456 1.99074 1.86107 1.85242 1.87100 1.85391 2.14039 2.03010 2.03032 1.96632 2.07148 2.04583 2.07511 2.10359 2.08800 2.09102 2.09694 2.09040 2.09577 2.09743 2.09445 2.09127 2.10829 2.10550 2.06821 2.10659 2.09139 2.08520 2.10617 2.09236 2.08465 2.07795 2.05626 2.14883 -0.57559 -2.82656 1.46909 0.29861 -2.87919 2.47759 -0.70021 -1.83085 1.27453 -3.04405 0.07839 0.40596 -2.78880 2.78683 -0.40793 -2.85915 0.30136 -0.16670 2.99382 3.10844 -0.04617 0.00312 3.13170 -3.10807 0.04325 -0.00243 -3.13429 -0.00404 3.13334 -3.13258 0.00480 0.00265 -3.13437 3.13452 -0.00250 3.09370 -0.04369 0.00417 -3.13323 -3.09309 0.04395 -0.00347 3.13357 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2.82541 2.79360 3.10441 3.37658 3.28555 2.53758 2.61311 1.91020 1.91016 2.56806 1.91808 1.90450 2.64267 2.64736 2.62656 2.04852 2.62188 2.05019 2.66403 2.66830 2.05298 2.05290 2.02456 1.99074 1.86107 1.85242 1.87100 1.85391 2.14039 2.03010 2.03032 1.96632 2.07147 2.04583 2.07511 2.10359 2.08800 2.09102 2.09694 2.09040 2.09577 2.09743 2.09445 2.09127 2.10829 2.10550 2.06821 2.10659 2.09139 2.08520 2.10617 2.09236 2.08465 2.07795 2.05626 2.14883 -0.57560 -2.82658 1.46907 0.29861 -2.87919 2.47760 -0.70021 -1.83085 1.27453 -3.04405 0.07840 0.40597 -2.78880 2.78683 -0.40794 -2.85915 0.30137 -0.16670 2.99381 3.10844 -0.04617 0.00312 3.13170 -3.10807 0.04325 -0.00243 -3.13429 -0.00404 3.13334 -3.13258 0.00481 0.00265 -3.13437 3.13452 -0.00250 3.09370 -0.04369 0.00417 -3.13323 -3.09309 0.04395 -0.00347 3.13357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000044 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.190300e-11 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 1 1 1 1 2 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 3 4 5 8 14 14 11 19 20 14 21 22 9 10 12 15 13 16 12 13 17 18 1.4951 1.4783 1.6428 1.7868 1.7386 1.3428 1.3828 1.0108 1.0108 1.359 1.015 1.0078 1.3984 1.4009 1.3899 1.084 1.3874 1.0849 1.4097 1.412 1.0864 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 1 11 11 19 14 14 21 1 1 9 8 8 12 8 8 13 6 6 12 9 9 11 10 10 11 2 2 5 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 8 5 8 8 14 19 20 20 21 22 22 9 10 10 12 15 15 13 16 16 12 13 13 11 17 17 11 18 18 5 7 7 115.9988 114.0611 106.6313 106.136 107.2005 106.221 122.6352 116.3162 116.329 112.6618 118.6869 117.2173 118.8951 120.5269 119.6338 119.8069 120.1458 119.7712 120.0788 120.1737 120.0031 119.8208 120.7959 120.636 118.4999 120.6986 119.8278 119.4732 120.6745 119.8834 119.4416 119.0576 117.8149 123.1187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 3 3 4 4 5 5 1 1 19 19 20 20 21 21 22 22 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 6 6 13 13 6 6 12 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 5 5 8 8 8 8 8 8 14 14 11 11 11 11 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 14 14 14 9 10 9 10 9 10 2 7 12 13 12 13 2 5 2 5 12 15 12 15 13 16 13 16 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 -32.9787 -161.9502 84.1727 17.1092 -164.9657 141.9556 -40.1192 -104.9 73.0252 -174.4115 4.4914 23.2598 -159.7867 159.6738 -23.3727 -163.8175 17.2668 -9.5512 171.5331 178.1004 -2.6454 0.1788 179.433 -178.0795 2.4783 -0.1392 -179.5814 -0.2315 179.5271 -179.4834 0.2752 0.1517 -179.5863 179.5949 -0.1431 177.256 -2.5035 0.2387 -179.5208 -177.2211 2.518 -0.1988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 22 22 22 1.00e+00 60 F 0.000000 4.225313 0.000000 1.495142 4.790824 0.000000 1.478307 5.128924 2.521627 0.000000 1.642786 2.663439 2.633825 2.496799 0.000000 5.980480 7.990525 6.578000 6.574465 6.611909 0.000000 2.982991 2.659815 2.790371 4.346090 2.375723 6.984269 0.000000 1.786812 4.926685 2.637688 2.634451 2.744335 4.193876 3.657716 0.000000 2.772505 5.494264 2.959855 3.838603 3.695209 3.697139 3.739406 1.398442 0.000000 2.762372 5.427483 3.918893 3.058429 3.388745 3.695060 4.749468 1.400922 2.421959 0.000000 4.598204 6.825627 5.238580 5.239374 5.271052 1.382800 5.747428 2.811928 2.433085 2.432617 0.000000 4.066427 6.419862 4.342445 4.984793 4.863131 2.428090 4.866263 2.416566 1.389917 2.792866 1.409743 0.000000 4.057765 6.360766 5.044438 4.409700 4.632225 2.428134 5.678555 2.416913 2.793454 1.387440 1.412004 2.425027 0.000000 2.623213 1.738637 3.067942 3.750359 1.342827 6.994717 1.358959 3.470277 4.015997 4.269162 5.716692 5.129956 5.328770 0.000000 2.907056 5.518080 2.540132 4.128909 3.849987 4.573451 3.335307 2.153190 1.084033 3.403476 3.414890 2.148790 3.877438 3.948333 0.000000 2.893218 5.399717 4.264734 2.742329 3.313876 4.569533 5.133838 2.158621 3.405473 1.084915 3.413967 3.877757 2.144557 4.395727 4.299977 0.000000 4.920446 7.074628 4.941921 5.922439 5.710750 2.663655 5.325099 3.400078 2.148076 3.879241 2.162104 1.086388 3.411088 5.805662 2.473595 4.964118 0.000000 4.908604 6.979686 6.012144 5.048003 5.359498 2.662226 6.602278 3.401063 3.879792 2.146410 2.163764 3.410474 1.086349 6.116388 4.963759 2.468217 4.310561 0.000000 6.502007 8.288034 6.937513 7.249746 7.097574 1.010832 7.146670 4.738612 3.981096 4.461718 2.042855 2.605290 3.296642 7.316214 4.693612 5.405736 2.430105 3.626128 0.000000 6.497029 8.254402 7.258464 6.985438 6.987996 1.010814 7.549358 4.737561 4.462459 3.977608 2.042977 3.295744 2.604213 7.412402 5.408043 4.687147 3.626993 2.427603 1.682522 0.000000 2.629657 3.584636 1.988928 4.006341 2.607849 6.888614 1.015003 3.397898 3.363929 4.665652 5.622505 4.605626 5.626620 2.049692 2.762614 5.118908 5.022198 6.618253 7.053660 7.548548 0.000000 3.987297 2.715302 3.685545 5.329043 3.253137 7.636687 1.007819 4.599671 4.539016 5.661419 6.475151 5.554643 6.503506 2.028613 4.053488 6.063304 5.885304 7.415021 7.700696 8.198220 1.741986 0.000000 0.8681797 0.3317433 0.2940271 1 -1382.76697498 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=610204857. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.72D-14 1.45D-09 XBig12= 2.06D+02 9.01D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.72D-14 1.45D-09 XBig12= 2.55D+01 9.25D-01. 66 vectors produced by pass 2 Test12= 1.72D-14 1.45D-09 XBig12= 3.20D-01 8.63D-02. 66 vectors produced by pass 3 Test12= 1.72D-14 1.45D-09 XBig12= 1.33D-03 4.75D-03. 66 vectors produced by pass 4 Test12= 1.72D-14 1.45D-09 XBig12= 3.39D-06 1.76D-04. 59 vectors produced by pass 5 Test12= 1.72D-14 1.45D-09 XBig12= 5.67D-09 6.62D-06. 13 vectors produced by pass 6 Test12= 1.72D-14 1.45D-09 XBig12= 6.58D-12 2.91D-07. 3 vectors produced by pass 7 Test12= 1.72D-14 1.45D-09 XBig12= 6.70D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 69 vectors. Isotropic polarizability for W= 0.000000 185.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2957.500S Tue Dec 2 10:53:02 2025 -14.34508 -14.31054 -10.28658 -10.24022 -10.20651 -10.20237 -10.20172 -10.19137 -10.19062 -8.11793 -7.86784 -6.08301 -6.08187 -6.08118 -5.83362 -5.82669 -5.82469 -1.08700 -0.97694 -0.94471 -0.92450 -0.86070 -0.84660 -0.75335 -0.74892 -0.70598 -0.64606 -0.62130 -0.59633 -0.55660 -0.53667 -0.51650 -0.51312 -0.51111 -0.47947 -0.44786 -0.44580 -0.42899 -0.42429 -0.40306 -0.39258 -0.37794 -0.36198 -0.34852 -0.33586 -0.32586 -0.31266 -0.29396 -0.28761 -0.26081 -0.25642 -0.24938 -0.21629 -0.20060 -0.19817 -0.01446 -0.00810 0.01770 0.07719 0.08726 0.09550 0.11245 0.12390 0.12689 0.13160 0.14129 0.15388 0.16695 0.17351 0.19308 0.20614 0.21846 0.24779 0.27979 0.30045 0.31414 0.32588 0.32712 0.33494 0.34679 0.35914 0.37325 0.39637 0.40993 0.42429 0.44447 0.46566 0.49112 0.52256 0.53659 0.54886 0.56915 0.57423 0.58060 0.58476 0.58934 0.59186 0.62025 0.62447 0.62897 0.63146 0.64976 0.68381 0.69327 0.72479 0.73048 0.74605 0.76988 0.78250 0.79165 0.79859 0.81130 0.81613 0.82924 0.83575 0.85046 0.85265 0.86442 0.87424 0.87929 0.88137 0.89570 0.90488 0.91444 0.93704 0.95859 0.96202 0.97181 0.98488 0.99785 1.00677 1.02449 1.04029 1.05315 1.06367 1.06880 1.09492 1.10580 1.14152 1.15429 1.16443 1.18128 1.19763 1.21632 1.23042 1.25250 1.26595 1.29377 1.31488 1.33221 1.37720 1.39353 1.39711 1.41346 1.43201 1.45000 1.46361 1.50269 1.54948 1.57255 1.63448 1.66205 1.67066 1.74590 1.75535 1.75962 1.78339 1.79688 1.80813 1.82278 1.83656 1.84809 1.85789 1.87158 1.89583 1.92229 1.93705 1.95198 1.96059 1.96482 1.99312 2.01005 2.01099 2.07013 2.07817 2.08312 2.11357 2.12348 2.14843 2.16336 2.16961 2.17142 2.23200 2.23809 2.26541 2.27454 2.32279 2.32585 2.34330 2.34595 2.37578 2.40427 2.40543 2.46389 2.47927 2.48336 2.49181 2.49739 2.50432 2.54459 2.56388 2.59795 2.61507 2.61803 2.65553 2.67275 2.69102 2.70003 2.74320 2.75550 2.76702 2.79902 2.85283 2.86133 2.97732 2.98839 2.99585 3.00955 3.06291 3.18507 3.25027 3.26300 3.28643 3.36027 3.40343 3.50247 3.51872 3.55931 3.78284 3.82295 3.91346 3.98607 4.04843 4.06867 4.07654 4.10832 4.13419 4.16113 4.23645 4.37190 4.43149 4.44014 4.79906 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 S S O O N N N C C C C C C C H H H H H H H H 1.120816 -0.594676 -0.631573 -0.600212 -0.612349 -0.668497 -0.585539 -0.180337 -0.104451 -0.102092 0.279302 -0.125621 -0.125812 0.311648 0.118814 0.120308 0.105603 0.106772 0.286791 0.286935 0.304545 0.289625 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O O N N N C C C C C C C 1.120816 -0.594676 -0.631573 -0.600212 -0.612349 -0.094771 0.008632 -0.180337 0.014363 0.018215 0.279302 -0.020018 -0.019040 0.311648 -1.00000 230.938 0.146 152.423 8.178 8.859 172.642 247.174 8.757 186.779 4.707 18.422 222.468 -2.7010 -0.0019 -0.0018 -0.0015 6.6747 16.5384 24.7258 38.2948 54.9608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7189 38.1945 54.9032 108.9549 162.9473 211.2217 218.2391 277.2479 301.3484 316.7644 355.8867 364.5313 393.3599 417.3607 436.8910 442.5403 479.7046 490.6930 519.1323 538.0320 566.8638 612.6437 647.0539 659.8238 674.5126 714.7956 741.5544 822.2875 826.6075 833.8197 847.4180 954.8199 963.3953 1018.8124 1051.4879 1085.6041 1107.4323 1117.7403 1154.6883 1206.3778 1216.7822 1314.6898 1329.9444 1332.8721 1373.7236 1445.1564 1472.2827 1540.2240 1614.6210 1618.7752 1647.2221 1664.5536 3188.0876 3188.4621 3212.8455 3223.0116 3514.2207 3577.3760 3685.0819 3698.3639 4.0164 7.4003 6.6401 6.5001 7.0649 9.6010 7.2998 8.8728 13.9091 6.4273 5.2425 1.0703 3.4691 2.9138 1.6010 2.6577 6.2639 1.7092 3.3898 5.2488 4.3755 1.4630 6.9593 6.4265 3.2102 3.9576 7.4110 3.7350 1.2674 1.9991 4.1641 1.2532 1.3171 3.7171 7.0997 1.4503 2.4304 3.4583 1.1983 1.2155 10.0379 3.2044 1.7950 2.2923 4.0925 4.7075 2.9550 2.5179 1.4025 3.9524 2.9981 1.4050 1.0898 1.0890 1.0934 1.0924 1.0533 1.0479 1.1001 1.0968 0.0014 0.0064 0.0118 0.0455 0.1105 0.2524 0.2048 0.4018 0.7442 0.3800 0.3912 0.0838 0.3163 0.2990 0.1800 0.3067 0.8493 0.2425 0.5382 0.8952 0.8284 0.3235 1.7167 1.6485 0.8605 1.1914 2.4011 1.4880 0.5102 0.8189 1.7618 0.6732 0.7203 2.2732 4.6249 1.0071 1.7561 2.5456 0.9414 1.0423 8.7562 3.2632 1.8706 2.3994 4.5503 5.7925 3.7739 3.5194 2.1542 6.1022 4.7929 2.2936 6.5259 6.5229 6.6497 6.6857 7.6642 7.9015 8.8016 8.8387 2.8604 3.0371 15.4951 1.1389 1.2185 22.6203 3.4017 9.6786 7.2343 1.5517 45.0820 28.6831 4.8150 15.9160 138.3838 77.4320 1.4001 571.6350 468.9036 157.7132 112.3137 19.2835 0.7051 60.5804 51.2191 14.1342 407.3443 33.7064 0.3230 41.3258 29.4504 2.6429 0.2565 18.2691 324.9635 8.0588 266.2117 272.6130 32.1188 22.8460 359.2502 605.2709 55.6563 114.0816 15.7686 918.9511 14.2656 84.8502 323.7396 10.9282 116.2475 310.2104 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