Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt6-31G** ES64L-G16RevA.03 2-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 19 19 (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 164.14139999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;4;5;2;3;1;12;13;14;15;16;17;18;19/rA:19nS0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.138,0,.104;2.583,1.26,.683;2.586,-1.26,.681;2.507,0,-1.564;-3.806,-.001,-.044;.393,0,.058;-.304,1.208,.04;-.304,-1.208,.041;-2.396,0,-.012;-1.699,1.208,.005;-1.699,-1.208,.006;.218,2.161,.047;.219,-2.16,.049;-2.231,2.156,-.009;-2.23,-2.156,-.008;2.898,.861,-1.966;2.898,-.861,-1.966;-4.312,.875,-.062;-4.312,-.876,-.061; g16 /usr/local/g16/l1.exe "/home/sgervasoni/sulfanilamide_0/geom/Gau-1585095.inp" -scrdir="/home/sgervasoni/sulfanilamide_0/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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 2 3 4 6 16 17 9 18 19 7 8 10 12 11 13 10 11 14 15 1.4563 1.4564 1.7083 1.7456 1.0275 1.0275 1.4104 1.0118 1.0109 1.3948 1.3948 1.3954 1.0866 1.3954 1.0862 1.3948 1.3948 1.0872 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 16 9 9 18 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 6 4 6 6 16 17 17 18 19 19 7 8 8 10 12 12 11 13 13 10 11 11 9 14 14 9 15 15 119.8016 108.7954 108.4173 108.6857 108.5379 100.9642 117.6578 117.6578 113.8457 119.9842 120.0928 119.9183 119.9926 119.9917 120.0156 119.9926 121.295 118.7115 119.9917 121.223 118.7844 120.0323 119.9519 120.0156 119.9917 119.3088 120.6995 119.9926 119.2628 120.7445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 4 4 18 18 19 19 1 1 8 8 1 1 7 7 6 6 12 12 6 6 13 13 5 5 11 11 5 5 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 17 16 17 16 17 7 8 7 8 7 8 10 11 10 11 10 12 10 12 11 13 11 13 9 14 9 14 9 15 9 15 7 14 7 14 8 15 8 15 -5.0367 137.1452 -137.0505 5.1315 108.909 -108.909 24.2128 -155.7044 155.8304 -24.0867 -90.0177 90.0651 0.482 -179.6775 179.6948 -0.4647 -179.9159 0.4352 0.0012 -179.6477 179.9159 -0.4236 -0.0012 179.6593 -0.0012 -179.9849 179.6567 -0.327 0.0012 179.936 -179.6675 0.2672 179.8416 -0.1749 0.0012 179.9847 -179.8418 0.2244 -0.0012 -179.935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 19 1.00e+00 60 F Berny optimization. local minimum Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00148 0.00824 0.01195 0.01426 0.02032 0.02082 0.02141 0.02150 0.02152 0.02156 0.02201 0.02531 0.02575 0.09948 0.11570 0.12504 0.13248 0.14829 0.15015 0.15383 0.15567 0.15966 0.16000 0.17048 0.17714 0.20085 0.21899 0.22129 0.22697 0.24047 0.24593 0.25813 0.27045 0.35167 0.35216 0.35269 0.35341 0.38579 0.40496 0.42152 0.43210 0.44044 0.45122 0.45758 0.46499 0.47698 0.48120 0.52178 0.69480 0.84114 -1.06624049e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.78443 2.78784 3.19312 3.34514 1.92737 1.92631 2.59727 1.90851 1.90857 2.64952 2.64378 2.61703 2.04999 2.62197 2.04843 2.67326 2.66812 2.05201 2.05194 2.06557 1.82597 1.92693 1.95189 1.88711 1.78612 1.89629 1.93042 1.91443 2.05100 2.05018 1.98649 2.09036 2.09279 2.09992 2.09187 2.09961 2.09171 2.09206 2.09053 2.10060 2.10450 2.10757 2.07024 2.10611 2.09199 2.08507 2.10616 2.09170 2.08532 0.82729 2.92951 -1.42914 0.67308 2.83803 -1.34293 0.72428 -2.40121 3.00902 -0.11647 -1.21161 1.94609 0.36108 -2.82601 2.83283 -0.35426 -3.13059 0.01127 -0.00517 3.13669 3.13076 -0.01114 0.00537 -3.13653 0.00183 3.13989 -3.14003 -0.00197 -0.00223 3.14128 3.13967 -0.00001 3.09832 -0.03976 0.00126 -3.13682 -3.09803 0.04165 -0.00106 3.13863 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 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 2.78443 2.78784 3.19312 3.34514 1.92737 1.92631 2.59727 1.90851 1.90857 2.64952 2.64378 2.61702 2.04999 2.62197 2.04843 2.67326 2.66811 2.05201 2.05194 2.06557 1.82597 1.92693 1.95189 1.88711 1.78612 1.89629 1.93042 1.91442 2.05100 2.05018 1.98649 2.09036 2.09279 2.09992 2.09187 2.09961 2.09171 2.09206 2.09053 2.10060 2.10450 2.10757 2.07024 2.10612 2.09199 2.08507 2.10616 2.09170 2.08532 0.82729 2.92951 -1.42914 0.67308 2.83803 -1.34293 0.72428 -2.40120 3.00902 -0.11646 -1.21160 1.94610 0.36109 -2.82600 2.83284 -0.35424 -3.13059 0.01128 -0.00517 3.13669 3.13076 -0.01114 0.00537 -3.13653 0.00183 3.13989 -3.14003 -0.00197 -0.00223 3.14128 3.13967 -0.00001 3.09832 -0.03976 0.00126 -3.13682 -3.09804 0.04165 -0.00106 3.13863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000020 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.414119e-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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 2 3 4 6 16 17 9 18 19 7 8 10 12 11 13 10 11 14 15 1.4735 1.4753 1.6897 1.7702 1.0199 1.0194 1.3744 1.0099 1.01 1.4021 1.399 1.3849 1.0848 1.3875 1.084 1.4146 1.4119 1.0859 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 16 9 9 18 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 6 4 6 6 16 17 17 18 19 19 7 8 8 10 12 12 11 13 13 10 11 11 9 14 14 9 15 15 118.3483 104.6201 110.4049 111.8349 108.1232 102.337 108.6492 110.6048 109.6885 117.5138 117.4665 113.8172 119.7688 119.9083 120.3165 119.8551 120.2988 119.8461 119.8661 119.7783 120.3556 120.579 120.7548 118.6162 120.6715 119.8622 119.466 120.6739 119.8458 119.4802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 4 4 18 18 19 19 1 1 8 8 1 1 7 7 6 6 12 12 6 6 13 13 5 5 11 11 5 5 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 16 17 16 17 16 17 7 8 7 8 7 8 10 11 10 11 10 12 10 12 11 13 11 13 9 14 9 14 9 15 9 15 7 14 7 14 8 15 8 47.4 167.8486 -81.8839 38.5647 162.6069 -76.9445 41.4981 -137.5791 172.4039 -6.6733 -69.42 111.5028 20.6883 -161.9185 162.3095 -20.2974 -179.3694 0.6459 -0.296 179.7193 179.3796 -0.6381 0.3074 -179.7102 0.1046 179.9025 -179.9106 -0.1128 -0.1277 179.9819 179.89 -0.0004 177.5204 -2.2783 0.0723 -179.7264 -177.5042 2.3866 -0.0608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.14139999999998 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-0.006273884 -0.000053580 0.000572011 0.005552546 -0.000072344 0.049676778 0.010661141 5 -891.565313232 PT102439.700S Tue Dec 2 11:27:36 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C H H H H H H H H 1.177684 -0.558416 -0.558590 -0.741706 -0.687235 -0.180359 -0.098079 -0.098091 0.311654 -0.129724 -0.129617 0.127310 0.127236 0.112808 0.112790 0.313612 0.313661 0.292532 0.292530 -0.00000 -10.24884 -10.21835 -10.21187 -10.21080 -10.19775 -10.19646 -8.14266 -6.10762 -6.10698 -6.10556 -1.11154 -1.00032 -0.93206 -0.90970 -0.85774 -0.76141 -0.75964 -0.66881 -0.62923 -0.59747 -0.54745 -0.52919 -0.52262 -0.51427 -0.49176 -0.45779 -0.45167 -0.43751 -0.43185 -0.40943 -0.39518 -0.35772 -0.35560 -0.33602 -0.33184 -0.31453 -0.30689 -0.28505 -0.26673 -0.21896 -0.02282 -0.01347 0.06150 0.08491 0.09226 0.10013 0.10809 0.11532 0.12511 0.13883 0.14771 0.16467 0.16909 0.18252 0.20474 0.23871 0.29455 0.30723 0.32966 0.33432 0.34574 0.36699 0.41707 0.41994 0.48680 0.51644 0.52688 0.54312 0.55880 0.57386 0.58075 0.58191 0.58254 0.59281 0.61680 0.61890 0.64158 0.67291 0.68723 0.71744 0.73534 0.75987 0.77588 0.78508 0.80230 0.80820 0.82314 0.83118 0.83550 0.84341 0.85091 0.86173 0.87285 0.88565 0.89795 0.90919 0.95571 0.96758 0.98412 1.00207 1.00755 1.03362 1.04771 1.06025 1.09818 1.13384 1.14905 1.16316 1.17449 1.18202 1.22156 1.24225 1.28358 1.28655 1.31050 1.34225 1.38535 1.38985 1.40845 1.41931 1.44571 1.49155 1.51346 1.58692 1.63506 1.68212 1.72985 1.73706 1.75034 1.79242 1.80157 1.80870 1.82626 1.83397 1.85367 1.86829 1.91359 1.92789 1.94043 1.95185 1.95802 1.96330 2.00161 2.04263 2.07220 2.07924 2.09391 2.10923 2.15619 2.16241 2.17917 2.22377 2.23658 2.25564 2.27057 2.31398 2.33844 2.34892 2.35754 2.39785 2.39979 2.45946 2.47585 2.48800 2.49101 2.49897 2.54611 2.55813 2.58690 2.59475 2.60507 2.65300 2.69168 2.70731 2.73868 2.75289 2.76245 2.83999 2.84605 2.89320 2.96854 2.99290 3.05494 3.17605 3.22331 3.24310 3.24969 3.28767 3.35941 3.39931 3.49823 3.57506 3.77660 3.81621 3.89231 4.03600 4.04501 4.10789 4.13095 4.15632 4.20444 4.41976 4.42740 4.79308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C H H H H H H H H 1.148602 -0.584267 -0.557656 -0.703050 -0.664872 -0.206928 -0.083681 -0.088891 0.294052 -0.123726 -0.124664 0.129768 0.131287 0.114239 0.112858 0.312516 0.309356 0.292506 0.292551 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9416 -0.3373 -5.0094 8.5670 -55.3562 -68.7521 -71.0989 1.3431 -8.9423 -0.0987 9.7129 -3.6830 -6.0298 1.3431 -8.9423 -0.0987 -133.6522 5.0177 -6.1623 -44.2245 6.0008 -57.9085 2.3686 -5.2389 -1.8588 2.0039 -1667.3909 -412.5413 -186.1667 38.6462 -24.9584 4.0957 13.0441 1.8335 27.8403 -414.9691 -373.3307 -114.4775 -10.7669 2.3973 -12.7420 0 -891.5653132 3.94E-9 1.253E-6 7.2212709,-2.7382282,-4.4830427,0.9985477,-6.6483799,-0.0734047 C01 [X(C6H8N2O2S1)] -2.7310226 -0.1327152 -1.9708413 0.000000377 -0.000000371 -0.000001832 0.000000573 0.000000815 -0.000002606 0.000000191 0.000000503 -0.000001554 -0.000001001 -0.000000939 -0.000002346 0.000000328 0.000000805 0.000002307 0.000000223 -0.000000623 -0.000000545 -0.000000520 0.000000344 -0.000000687 0.000000796 0.000000966 0.000000855 0.000000168 -0.000001148 0.000001849 0.000001152 0.000000749 0.000000152 -0.000000327 0.000000748 0.000001524 0.000000116 -0.000000005 -0.000001776 0.000000176 0.000000150 0.000000884 -0.000000118 0.000000030 0.000000124 0.000000262 0.000000312 0.000002780 -0.000001088 -0.000001188 -0.000003194 -0.000001353 -0.000001350 -0.000001659 -0.000000014 0.000000098 0.000002206 0.000000058 0.000000104 0.000003515 164.14139999999998 AuxInfo=1/0/N:6;7;8;9;10;11;4;5;2;3;1;12;13;14;15;16;17;18;19/rA:19nS0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.1392,-.0435,.0368;2.6535,1.0697,.8537;2.5902,-1.4118,.3539;2.5109,.3878,-1.5541;-3.8085,0,.0964;.3691,-.0354,.0271;-.3209,1.1794,-.0907;-.3347,-1.2376,.1563;-2.4353,-.0164,.0403;-1.7057,1.189,-.0853;-1.7221,-1.2289,.1616;.2251,2.1119,-.1863;.2076,-2.1714,.2515;-2.2402,2.13,-.1749;-2.268,-2.1622,.2615;3.4831,.6941,-1.5904;2.3768,-.4045,-2.1813;-4.2805,.816,-.2659;-4.2926,-.8669,-.0883; Gaussian 16 GINC-WATSON 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 0 164.14139999999998 AuxInfo=1/0/N:6;7;8;9;10;11;4;5;2;3;1;12;13;14;15;16;17;18;19/rA:19nS0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:2.1392,-.0435,.0368;2.6535,1.0697,.8537;2.5902,-1.4118,.3539;2.5109,.3878,-1.5541;-3.8085,0,.0964;.3691,-.0354,.0271;-.3209,1.1794,-.0907;-.3347,-1.2376,.1563;-2.4353,-.0164,.0403;-1.7057,1.189,-.0853;-1.7221,-1.2289,.1616;.2251,2.1119,-.1863;.2076,-2.1714,.2515;-2.2402,2.13,-.1749;-2.268,-2.1622,.2615;3.4831,.6941,-1.5904;2.3768,-.4045,-2.1813;-4.2805,.8159,-.2659;-4.2926,-.8669,-.0883; NEW-compound opt 6-31G** 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 R18 R19 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 2 3 4 6 16 17 9 18 19 7 8 10 12 11 13 10 11 14 15 1.4735 1.4753 1.6897 1.7702 1.0199 1.0194 1.3744 1.0099 1.01 1.4021 1.399 1.3849 1.0848 1.3875 1.084 1.4146 1.4119 1.0859 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 16 9 9 18 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 6 4 6 6 16 17 17 18 19 19 7 8 8 10 12 12 11 13 13 10 11 11 9 14 14 9 15 15 118.3483 104.6201 110.4049 111.8349 108.1232 102.337 108.6492 110.6048 109.6885 117.5138 117.4665 113.8172 119.7688 119.9083 120.3165 119.8551 120.2988 119.8461 119.8661 119.7783 120.3556 120.579 120.7548 118.6162 120.6715 119.8622 119.466 120.6739 119.8458 119.4802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 6 6 2 2 3 3 4 4 18 18 19 19 1 1 8 8 1 1 7 7 6 6 12 12 6 6 13 13 5 5 11 11 5 5 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 17 16 17 16 17 7 8 7 8 7 8 10 11 10 11 10 12 10 12 11 13 11 13 9 14 9 14 9 15 9 15 7 14 7 14 8 15 8 15 47.4 167.8486 -81.8839 38.5647 162.6069 -76.9445 41.4981 -137.5791 172.4039 -6.6733 -69.42 111.5028 20.6883 -161.9185 162.3095 -20.2974 -179.3694 0.6459 -0.296 179.7193 179.3796 -0.6381 0.3074 -179.7102 0.1046 179.9025 -179.9106 -0.1128 -0.1277 179.9819 179.89 -0.0004 177.5204 -2.2783 0.0723 -179.7264 -177.5042 2.3866 -0.0608 179.83 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00168 0.00820 0.00861 0.01093 0.01480 0.01751 0.01921 0.02107 0.02200 0.02302 0.02772 0.02863 0.02926 0.10402 0.11228 0.11437 0.11794 0.12244 0.12393 0.12664 0.12844 0.14180 0.14441 0.16538 0.16890 0.17507 0.18495 0.18729 0.19769 0.21394 0.23921 0.26004 0.28283 0.31842 0.35946 0.36064 0.36460 0.36814 0.37647 0.42149 0.44290 0.44485 0.45038 0.45828 0.47261 0.47638 0.49541 0.51952 0.56485 0.57392 Angle between quadratic step and forces= 65.65 degrees. 1 2 0.00000435 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 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 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 2.78443 2.78784 3.19312 3.34514 1.92737 1.92631 2.59727 1.90851 1.90857 2.64952 2.64378 2.61703 2.04999 2.62197 2.04843 2.67326 2.66812 2.05201 2.05194 2.06557 1.82597 1.92693 1.95189 1.88711 1.78612 1.89629 1.93042 1.91443 2.05100 2.05018 1.98649 2.09036 2.09279 2.09992 2.09187 2.09961 2.09171 2.09206 2.09053 2.10060 2.10450 2.10757 2.07024 2.10611 2.09199 2.08507 2.10616 2.09170 2.08532 0.82729 2.92951 -1.42914 0.67308 2.83803 -1.34293 0.72428 -2.40121 3.00902 -0.11647 -1.21161 1.94609 0.36108 -2.82601 2.83283 -0.35426 -3.13059 0.01127 -0.00517 3.13669 3.13076 -0.01114 0.00537 -3.13653 0.00183 3.13989 -3.14003 -0.00197 -0.00223 3.14128 3.13967 -0.00001 3.09832 -0.03976 0.00126 -3.13682 -3.09803 0.04165 -0.00106 3.13863 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 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 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.78443 2.78784 3.19312 3.34514 1.92737 1.92631 2.59726 1.90851 1.90857 2.64952 2.64378 2.61702 2.04999 2.62197 2.04843 2.67326 2.66811 2.05201 2.05194 2.06557 1.82597 1.92693 1.95189 1.88711 1.78612 1.89629 1.93042 1.91442 2.05100 2.05018 1.98649 2.09036 2.09279 2.09992 2.09187 2.09961 2.09171 2.09206 2.09053 2.10060 2.10450 2.10757 2.07024 2.10612 2.09199 2.08507 2.10616 2.09170 2.08532 0.82729 2.92951 -1.42914 0.67308 2.83803 -1.34294 0.72428 -2.40121 3.00901 -0.11647 -1.21161 1.94609 0.36109 -2.82600 2.83285 -0.35424 -3.13058 0.01128 -0.00517 3.13669 3.13076 -0.01114 0.00537 -3.13653 0.00183 3.13989 -3.14003 -0.00197 -0.00223 3.14128 3.13967 -0.00001 3.09832 -0.03976 0.00126 -3.13681 -3.09804 0.04165 -0.00106 3.13862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000024 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.303348e-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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 2 3 4 6 16 17 9 18 19 7 8 10 12 11 13 10 11 14 15 1.4735 1.4753 1.6897 1.7702 1.0199 1.0194 1.3744 1.0099 1.01 1.4021 1.399 1.3849 1.0848 1.3875 1.084 1.4146 1.4119 1.0859 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 16 9 9 18 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 6 4 6 6 16 17 17 18 19 19 7 8 8 10 12 12 11 13 13 10 11 11 9 14 14 9 15 15 118.3483 104.6201 110.4049 111.8349 108.1232 102.337 108.6492 110.6048 109.6885 117.5138 117.4665 113.8172 119.7688 119.9083 120.3165 119.8551 120.2988 119.8461 119.8661 119.7783 120.3556 120.579 120.7548 118.6162 120.6715 119.8622 119.466 120.6739 119.8458 119.4802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 4 4 18 18 19 19 1 1 8 8 1 1 7 7 6 6 12 12 6 6 13 13 5 5 11 11 5 5 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 16 17 16 17 16 17 7 8 7 8 7 8 10 11 10 11 10 12 10 12 11 13 11 13 9 14 9 14 9 15 9 15 7 14 7 14 8 15 8 47.4 167.8486 -81.8839 38.5647 162.6069 -76.9445 41.4981 -137.5791 172.4039 -6.6733 -69.42 111.5028 20.6883 -161.9185 162.3095 -20.2974 -179.3694 0.6459 -0.296 179.7193 179.3796 -0.6381 0.3074 -179.7102 0.1046 179.9025 -179.9106 -0.1128 -0.1277 179.9819 179.89 -0.0004 177.5204 -2.2783 0.0723 -179.7264 -177.5042 2.3866 -0.0608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 19 19 19 1.00e+00 60 F 0.000000 1.473457 0.000000 1.475260 2.532148 0.000000 1.689729 2.506616 2.624095 0.000000 5.948114 6.593565 6.557573 6.542857 0.000000 1.770174 2.668961 2.633355 2.695713 4.178252 0.000000 2.750242 3.122696 3.922575 3.284426 3.686339 1.402065 0.000000 2.749627 3.839225 2.936689 3.696623 3.688130 1.399028 2.429677 0.000000 4.574568 5.266623 5.225005 5.212520 1.374414 2.804453 2.432641 2.432563 0.000000 4.039499 4.460850 5.041059 4.536462 2.422478 2.411808 1.384870 2.797675 1.414628 0.000000 4.041137 4.990913 4.320457 4.845203 2.422219 2.411568 2.797707 1.387484 1.411906 2.430606 0.000000 2.891218 2.839901 4.278091 3.173068 4.561782 2.162705 1.084809 3.413234 3.414493 2.142429 3.882511 0.000000 2.881841 4.104824 2.502762 3.887770 4.568116 2.153753 3.409424 1.083984 3.416643 3.881603 2.149484 4.305620 0.000000 4.893696 5.111871 6.013076 5.245067 2.658972 3.396826 2.143486 3.883546 2.165999 1.085879 3.415287 2.465426 4.967474 0.000000 4.895227 5.917572 4.916656 5.712920 2.659944 3.395953 3.883541 2.145627 2.163671 3.415786 1.085838 4.968346 2.475687 4.314480 0.000000 2.235533 2.608246 3.002090 1.019919 7.516220 3.584055 4.117648 4.621434 6.179884 5.425325 5.819053 3.820500 4.725642 6.068099 6.683046 0.000000 2.259780 3.385438 2.736355 1.019361 6.603711 3.007357 3.762600 3.675666 5.314350 4.857968 4.792683 3.865527 3.707483 5.636177 5.534554 1.667296 0.000000 6.484050 7.028433 7.249371 6.925748 1.009938 4.735960 3.980104 4.468224 2.047306 2.607927 3.302963 4.688965 5.416202 2.428539 3.632900 7.876698 7.034063 0.000000 6.485503 7.272324 6.918442 7.071805 1.009972 4.736652 4.467868 3.982750 2.046838 3.304386 2.607825 5.412275 4.697773 3.633386 2.428812 8.071797 7.005362 1.692283 0.000000 2.5428556 0.5572907 0.5068233 1 -891.565313232 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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=290447047. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.23D-14 1.67D-09 XBig12= 1.87D+02 1.05D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.23D-14 1.67D-09 XBig12= 2.23D+01 8.75D-01. 57 vectors produced by pass 2 Test12= 1.23D-14 1.67D-09 XBig12= 1.94D-01 6.16D-02. 57 vectors produced by pass 3 Test12= 1.23D-14 1.67D-09 XBig12= 7.45D-04 3.50D-03. 57 vectors produced by pass 4 Test12= 1.23D-14 1.67D-09 XBig12= 1.67D-06 1.32D-04. 43 vectors produced by pass 5 Test12= 1.23D-14 1.67D-09 XBig12= 1.85D-09 4.80D-06. 7 vectors produced by pass 6 Test12= 1.23D-14 1.67D-09 XBig12= 1.71D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 1.23D-14 1.67D-09 XBig12= 1.50D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 338 with 60 vectors. Isotropic polarizability for W= 0.000000 129.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3807.400S Tue Dec 2 11:31:36 2025 -10.24884 -10.21835 -10.21187 -10.21080 -10.19775 -10.19646 -8.14266 -6.10762 -6.10698 -6.10556 -1.11154 -1.00032 -0.93206 -0.90970 -0.85774 -0.76141 -0.75964 -0.66881 -0.62923 -0.59747 -0.54745 -0.52919 -0.52262 -0.51427 -0.49176 -0.45779 -0.45167 -0.43751 -0.43185 -0.40943 -0.39518 -0.35772 -0.35560 -0.33602 -0.33184 -0.31453 -0.30689 -0.28505 -0.26673 -0.21896 -0.02282 -0.01347 0.06150 0.08491 0.09226 0.10013 0.10809 0.11532 0.12511 0.13883 0.14771 0.16467 0.16909 0.18252 0.20474 0.23871 0.29455 0.30723 0.32966 0.33432 0.34574 0.36699 0.41707 0.41994 0.48680 0.51644 0.52688 0.54312 0.55880 0.57387 0.58075 0.58191 0.58254 0.59281 0.61680 0.61890 0.64158 0.67291 0.68723 0.71744 0.73534 0.75987 0.77588 0.78508 0.80230 0.80820 0.82314 0.83118 0.83550 0.84341 0.85091 0.86173 0.87285 0.88565 0.89795 0.90919 0.95571 0.96758 0.98412 1.00207 1.00755 1.03362 1.04771 1.06025 1.09818 1.13384 1.14905 1.16316 1.17449 1.18202 1.22156 1.24225 1.28358 1.28655 1.31050 1.34225 1.38535 1.38985 1.40845 1.41931 1.44571 1.49155 1.51346 1.58692 1.63506 1.68212 1.72985 1.73706 1.75034 1.79242 1.80157 1.80870 1.82626 1.83397 1.85367 1.86829 1.91359 1.92789 1.94043 1.95185 1.95802 1.96330 2.00161 2.04263 2.07220 2.07924 2.09391 2.10923 2.15619 2.16241 2.17917 2.22377 2.23658 2.25564 2.27057 2.31398 2.33844 2.34892 2.35754 2.39785 2.39979 2.45946 2.47585 2.48800 2.49101 2.49897 2.54611 2.55813 2.58690 2.59475 2.60507 2.65300 2.69168 2.70731 2.73868 2.75289 2.76245 2.83999 2.84605 2.89320 2.96854 2.99290 3.05494 3.17605 3.22331 3.24310 3.24969 3.28767 3.35941 3.39931 3.49823 3.57506 3.77660 3.81621 3.89231 4.03600 4.04501 4.10789 4.13095 4.15632 4.20444 4.41976 4.42740 4.79308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C H H H H H H H H 1.148603 -0.584268 -0.557656 -0.703049 -0.664872 -0.206928 -0.083682 -0.088892 0.294053 -0.123726 -0.124663 0.129768 0.131287 0.114239 0.112858 0.312516 0.309356 0.292506 0.292550 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N N C C C C C C 1.148603 -0.584268 -0.557656 -0.081177 -0.079815 -0.206928 0.046086 0.042395 0.294053 -0.009487 -0.011805 0.00000 193.082 2.281 129.785 -3.243 -6.467 65.532 219.466 1.860 170.937 -0.286 -7.351 81.873 -9.7475 -4.8942 -0.5147 -0.0020 -0.0016 0.0023 24.0787 83.2055 161.3330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9275 83.2016 161.3266 168.7426 236.6097 284.9309 317.4431 357.1037 391.0798 401.3110 421.0057 434.0577 451.9555 487.5803 522.6207 534.6833 645.5296 658.4473 693.8263 714.2592 822.3287 834.4132 842.8303 884.9471 954.9088 970.3044 1017.4123 1074.9932 1080.6916 1105.5487 1134.8817 1156.9871 1209.8312 1279.5237 1333.8724 1346.4008 1380.8863 1477.5893 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