Gaussian 16 GINC-ENVY SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 2-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 (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 252.20829999999984 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;4;5;6;7;2;3;1;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.696,-2.221,.186;-1.574,-3.174,-.482;-.268,-2.498,1.552;.687,-1.976,-.813;1.56,.125,-1.438;2.223,-.918,.631;-3.365,3.091,.069;-1.479,-.661,.151;-2.43,-.38,-.829;-1.154,.304,1.105;-2.731,1.832,.097;-3.056,.867,-.857;-1.78,1.55,1.077;1.541,-.856,-.523;3.129,1.226,.018;2.371,1.159,-1.133;3.013,.148,.872;4.009,2.381,.318;-2.694,-1.113,-1.587;-.416,.108,1.877;-3.795,1.074,-1.627;-1.518,2.294,1.825;2.388,1.956,-1.87;3.566,.104,1.805;4.88,2.07,.906;4.389,2.838,-.602;3.458,3.139,.883;-3.129,3.792,.76;-4.054,3.296,-.642; g16 /usr/local/g16/l1.exe "/home/sgervasoni/sulfaperin_-1/geom/Gau-1992928.inp" -scrdir="/home/sgervasoni/sulfaperin_-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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 15 16 17 18 18 18 2 3 4 8 14 14 16 14 17 11 28 29 9 10 12 19 13 20 12 13 21 22 16 17 18 23 24 25 26 27 1.4578 1.458 1.7236 1.7458 1.438 1.3416 1.349 1.3419 1.3485 1.4099 1.0122 1.0111 1.3942 1.3953 1.3956 1.087 1.3947 1.0858 1.3953 1.3944 1.0871 1.0871 1.3798 1.3802 1.4827 1.0857 1.0855 1.0959 1.0953 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 14 14 11 11 28 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 16 16 17 5 5 15 6 6 15 15 15 15 25 25 26 1 1 1 1 1 1 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 8 4 8 8 14 16 17 28 29 29 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 6 6 17 18 18 15 23 23 15 24 24 25 26 27 26 27 27 118.8086 108.0949 107.7477 109.5413 108.6748 102.7818 118.0574 114.5047 114.5131 120.0012 120.0963 119.9024 120.0078 119.9871 120.005 120.0107 121.3272 118.6599 119.9726 121.3031 118.7243 119.9506 120.082 119.9674 119.9842 119.2919 120.7239 120.06 119.3048 120.6352 116.1281 116.0579 127.814 115.5985 122.1849 122.2166 123.7844 114.747 121.4685 123.7851 114.8359 121.379 111.0505 111.1607 110.1954 107.0574 108.6468 108.625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 3 8 2 2 3 3 4 4 1 1 16 16 14 14 17 17 14 14 28 28 29 29 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 7 7 13 13 7 7 12 12 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 4 4 5 5 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 8 8 8 8 8 8 14 14 14 14 16 16 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 14 14 14 9 10 9 10 9 10 5 6 4 6 15 23 4 5 15 24 12 13 12 13 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 5 23 5 23 6 24 6 24 25 26 27 25 26 27 165.782 -63.3805 52.0185 -23.975 155.9488 -153.9355 25.9883 90.042 -90.0342 -112.5209 67.4651 179.9765 -0.0076 0.0221 -179.8941 -179.9647 0.0194 -0.0468 179.909 -179.9255 0.0922 -0.0723 179.9454 179.9972 -0.5472 0.0734 179.529 -179.9806 0.1272 -0.0568 -179.949 -0.0733 179.9324 -179.5434 0.4624 0.0403 -179.9533 179.9353 -0.0583 -179.9256 0.0685 0.0568 -179.9491 179.9421 -0.0644 -0.0403 179.9532 -0.0468 179.8639 -179.9817 -0.071 0.0602 -179.8929 179.995 0.042 -149.2843 -30.2056 90.2773 30.7851 149.8638 -89.6533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 29 1.00e+00 60 F Berny optimization. local minimum Step number 39 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00212 0.00904 0.01419 0.01510 0.01555 0.01692 0.01852 0.02101 0.02111 0.02150 0.02154 0.02156 0.02179 0.02197 0.02279 0.02331 0.02374 0.02399 0.02629 0.03573 0.06409 0.07092 0.07280 0.12694 0.13602 0.14077 0.15121 0.15405 0.15844 0.15975 0.15983 0.16002 0.16016 0.16081 0.16104 0.16950 0.18132 0.19976 0.21001 0.22032 0.22206 0.22922 0.23193 0.23323 0.24283 0.24563 0.24960 0.25073 0.26315 0.28088 0.31622 0.33402 0.34177 0.34218 0.34515 0.34711 0.35151 0.35177 0.35206 0.35309 0.35349 0.35394 0.38190 0.39461 0.42087 0.44202 0.45656 0.45743 0.45954 0.46375 0.46482 0.47215 0.47944 0.49065 0.51951 0.53131 0.56244 0.57380 0.81713 0.91310 -4.68037971e-14 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.80992 2.81351 3.05633 3.39859 2.57416 2.58681 2.51051 2.56971 2.52340 2.62418 1.91132 1.91132 2.64474 2.64150 2.62667 2.04998 2.62805 2.04574 2.66391 2.66280 2.05362 2.05385 2.65033 2.63464 2.84619 2.06402 2.06347 2.06742 2.07166 2.07172 2.00316 1.83567 1.83356 2.00412 1.86115 1.91884 2.13210 2.04246 2.04598 2.01808 2.01718 1.95359 2.08359 2.11438 2.08519 2.10197 2.08777 2.09334 2.10004 2.08164 2.10150 2.10629 2.10844 2.06714 2.10487 2.09356 2.08473 2.10715 2.09218 2.08386 1.98871 2.14428 2.15013 1.98356 2.14759 2.15203 2.17306 2.02240 2.08773 2.17117 2.02265 2.08936 1.93506 1.95158 1.95114 1.87746 1.87731 1.86742 3.11133 -0.95271 1.14564 -0.54945 2.60033 -2.68267 0.46711 1.41761 -1.71580 3.10219 -0.05171 3.12746 -0.00178 -0.00260 3.13985 -3.12266 0.00549 -0.00517 3.13728 -2.76481 0.43263 -0.43411 2.76333 -3.13300 0.02396 0.00055 -3.12568 3.13671 -0.00066 0.00331 -3.13406 -0.00203 -3.13473 3.12415 -0.00855 -0.00572 3.13450 3.13160 -0.01136 -3.08735 0.04539 -0.00031 3.13244 3.09115 -0.04908 0.00417 -3.13605 0.00287 -3.13961 -3.13860 0.00210 0.00123 -3.14124 -3.14049 0.00023 -3.14027 -1.04513 1.04827 0.00146 2.09660 -2.09319 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.80992 2.81351 3.05633 3.39859 2.57416 2.58681 2.51051 2.56971 2.52340 2.62418 1.91132 1.91132 2.64474 2.64150 2.62667 2.04998 2.62805 2.04574 2.66391 2.66280 2.05362 2.05385 2.65033 2.63464 2.84619 2.06402 2.06347 2.06742 2.07166 2.07172 2.00316 1.83567 1.83356 2.00412 1.86115 1.91884 2.13210 2.04246 2.04598 2.01808 2.01718 1.95359 2.08359 2.11438 2.08519 2.10197 2.08777 2.09334 2.10004 2.08164 2.10150 2.10629 2.10844 2.06714 2.10487 2.09356 2.08473 2.10715 2.09218 2.08386 1.98871 2.14428 2.15013 1.98356 2.14759 2.15203 2.17306 2.02240 2.08773 2.17117 2.02265 2.08936 1.93506 1.95158 1.95114 1.87746 1.87731 1.86742 3.11134 -0.95271 1.14564 -0.54944 2.60033 -2.68266 0.46711 1.41762 -1.71579 3.10219 -0.05172 3.12746 -0.00178 -0.00260 3.13985 -3.12266 0.00549 -0.00517 3.13728 -2.76481 0.43263 -0.43411 2.76333 -3.13300 0.02396 0.00055 -3.12568 3.13671 -0.00066 0.00331 -3.13406 -0.00203 -3.13473 3.12415 -0.00855 -0.00572 3.13450 3.13160 -0.01136 -3.08735 0.04539 -0.00031 3.13244 3.09115 -0.04908 0.00417 -3.13605 0.00287 -3.13961 -3.13860 0.00210 0.00123 -3.14124 -3.14049 0.00023 -3.14028 -1.04514 1.04825 0.00144 2.09659 -2.09321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000026 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.569069e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 15 16 17 18 18 18 2 3 4 8 14 14 16 14 17 11 28 29 9 10 12 19 13 20 12 13 21 22 16 17 18 23 24 25 26 27 1.4869 1.4888 1.6173 1.7985 1.3622 1.3689 1.3285 1.3598 1.3353 1.3887 1.0114 1.0114 1.3995 1.3978 1.39 1.0848 1.3907 1.0826 1.4097 1.4091 1.0867 1.0868 1.4025 1.3942 1.5061 1.0922 1.0919 1.094 1.0963 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 14 14 11 11 28 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 16 16 17 5 5 15 6 6 15 15 15 15 25 25 26 1 1 1 1 1 1 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 8 4 8 8 14 16 17 28 29 29 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 6 6 17 18 18 15 23 23 15 24 24 25 26 27 26 27 27 114.7725 105.1761 105.0553 114.8278 106.6362 109.9413 122.1603 117.0241 117.2261 115.6274 115.5756 111.9327 119.3811 121.1449 119.4724 120.4341 119.6205 119.9396 120.3235 119.269 120.407 120.6816 120.8048 118.4386 120.6 119.9521 119.446 120.7307 119.8728 119.3965 113.9446 122.8582 123.1932 113.6499 123.0478 123.3024 124.5069 115.8752 119.6179 124.3989 115.8893 119.7117 110.8709 111.8176 111.792 107.5708 107.5621 106.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 3 8 2 2 3 3 4 4 1 1 16 16 14 14 17 17 14 14 28 28 29 29 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 7 7 13 13 7 7 12 12 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 4 4 5 5 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 15 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 8 8 8 8 8 8 14 14 14 14 16 16 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 14 14 14 9 10 9 10 9 10 5 6 4 6 15 23 4 5 15 24 12 13 12 13 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 5 23 5 23 6 24 6 24 25 26 27 25 26 178.2663 -54.5865 65.6403 -31.4809 148.988 -153.7054 26.7634 81.2232 -98.3079 177.7422 -2.963 179.1901 -0.1021 -0.1492 179.9002 -178.9152 0.3146 -0.296 179.7526 -158.4122 24.7876 -24.8724 158.3274 -179.5075 1.3729 0.0316 -179.088 179.7202 -0.0375 0.1895 -179.5683 -0.1165 -179.6069 179.0003 -0.4901 -0.3275 179.5939 179.4275 -0.6511 -176.8922 2.6008 -0.0177 179.4754 177.1097 -2.812 0.2392 -179.6826 0.1646 -179.8865 -179.8285 0.1204 0.0703 -179.9801 -179.9366 0.013 -179.9242 -59.8814 60.0612 0.0834 120.1262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 252.20829999999984 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0.017716066 4 -1193.54310273 PT46216.900S Tue Dec 2 10:33:05 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N N N C C C C C C C C C C C H H H H H H H H H H H 1.072699 -0.598818 -0.603529 -0.784942 -0.485478 -0.454502 -0.694953 -0.169037 -0.111049 -0.108579 0.307112 -0.138370 -0.138881 0.502122 0.096769 0.059145 0.059605 -0.389853 0.112357 0.113810 0.100422 0.099968 0.101314 0.099652 0.123458 0.123303 0.132977 0.286645 0.286632 -1.00000 -14.31073 -14.28725 -10.26457 -10.23315 -10.21845 -10.21797 -10.19516 -10.19377 -10.19156 -10.18493 -10.18417 -10.18382 -10.18087 -8.09894 -6.06382 -6.06289 -6.06267 -1.06570 -0.96770 -0.95186 -0.91859 -0.86465 -0.86181 -0.83937 -0.78128 -0.74532 -0.73626 -0.68961 -0.64393 -0.63111 -0.61326 -0.60375 -0.56420 -0.53097 -0.50909 -0.50733 -0.50144 -0.46480 -0.44263 -0.43849 -0.43416 -0.42440 -0.41851 -0.41365 -0.40133 -0.39813 -0.39589 -0.39128 -0.37988 -0.37832 -0.34079 -0.32909 -0.31676 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3.46200 3.51104 3.55202 3.64379 3.78919 3.83576 3.99771 4.04500 4.05259 4.09712 4.13134 4.14204 4.16374 4.18841 4.24644 4.28764 4.33430 4.41603 4.43645 4.44734 4.50543 4.69545 4.80734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N N N C C C C C C C C C C C H H H H H H H H H H H 1.099561 -0.630013 -0.632469 -0.672538 -0.513652 -0.495755 -0.671398 -0.189250 -0.109573 -0.085785 0.270067 -0.129808 -0.134210 0.543615 0.069814 0.071884 0.057426 -0.389368 0.111554 0.110734 0.098441 0.097176 0.096099 0.094087 0.118577 0.125078 0.124999 0.282319 0.282390 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0610 16.0880 2.8243 16.3685 -105.6248 -129.6150 -120.8492 -11.2770 7.2550 -2.0333 13.0715 -10.9187 -2.1528 -11.2770 7.2550 -2.0333 29.8921 138.2669 35.5855 -20.4181 84.7483 -11.6369 -12.7601 36.5657 25.7316 -2.4970 -4584.1204 -1886.4654 -730.1020 -116.3457 331.1610 -279.4597 -138.1772 238.1075 -147.5335 -916.5913 -906.9979 -447.0218 -100.3641 40.3015 -8.2838 0 -1193.5431027 1.016E-9 3.528E-6 9.7183668,-8.1177921,-1.6005748,-8.3841428,5.3938916,-1.5117138 C01 [X(C11H11N4O2S1)] -0.5032551 6.281519 1.0383987 -0.000002259 0.000001000 -0.000005380 -0.000002223 0.000003131 -0.000008064 -0.000004279 -0.000001822 -0.000005756 -0.000000711 0.000001498 -0.000003236 0.000000924 0.000000633 0.000000982 -0.000001096 -0.000002109 0.000000618 0.000001228 0.000002916 -0.000001397 -0.000001228 0.000001536 -0.000004149 0.000000258 0.000004122 -0.000004695 -0.000001829 -0.000000617 -0.000002668 0.000000448 0.000002546 -0.000002208 0.000001079 0.000004602 -0.000003767 -0.000000982 -0.000000174 -0.000001704 -0.000000285 -0.000000049 -0.000000520 0.000000729 -0.000002922 0.000005051 0.000001480 -0.000000778 0.000003692 -0.000000496 -0.000003443 0.000003311 0.000001340 -0.000004491 0.000008062 0.000000697 0.000005798 -0.000005904 -0.000002948 -0.000002630 -0.000002228 0.000002180 0.000006669 -0.000004198 -0.000001498 -0.000001806 -0.000000545 0.000002444 -0.000000177 0.000004813 -0.000001161 -0.000005094 0.000004168 0.000000626 -0.000006057 0.000008707 0.000000874 -0.000005444 0.000008415 0.000002972 -0.000003199 0.000009537 0.000001141 0.000001532 0.000000240 0.000002575 0.000004828 -0.000001178 252.20829999999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;4;5;6;7;2;3;1;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.555,-1.9377,-.1306;-1.3657,-2.9003,-.9226;-.1543,-2.422,1.219;.6746,-1.5245,-1.0966;2.6103,-.4318,-1.6462;1.5737,.0463,.4652;-4.2071,2.7538,.6944;-1.6332,-.522,.1295;-2.5849,-.1958,-.8433;-1.5302,.2632,1.2814;-3.3291,1.6978,.4888;-3.4225,.8997,-.6695;-2.3689,1.3577,1.4624;1.6205,-.6196,-.7195;3.6033,1.1954,-.1599;3.5569,.4512,-1.3478;2.5485,.9252,.7109;4.6913,2.1918,.1432;-2.677,-.8122,-1.7313;-.7881,.0121,2.0285;-4.1631,1.1421,-1.4269;-2.2869,1.9592,2.3638;4.3381,.585,-2.0993;2.4873,1.4504,1.6662;4.5334,2.6558,1.1213;5.6818,1.7223,.1557;4.7267,2.995,-.6021;-3.8892,3.4685,1.3355;-4.6161,3.1506,-.1412; Gaussian 16 GINC-ENVY 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 0 0 0 0 0 0 0 252.20829999999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;4;5;6;7;2;3;1;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.555,-1.9377,-.1306;-1.3657,-2.9003,-.9226;-.1543,-2.422,1.219;.6746,-1.5245,-1.0966;2.6103,-.4318,-1.6462;1.5737,.0463,.4652;-4.2071,2.7538,.6944;-1.6332,-.522,.1295;-2.5849,-.1958,-.8433;-1.5302,.2632,1.2814;-3.3291,1.6978,.4888;-3.4225,.8997,-.6695;-2.3689,1.3577,1.4624;1.6205,-.6196,-.7195;3.6033,1.1954,-.1599;3.5569,.4512,-1.3478;2.5485,.9252,.7109;4.6913,2.1918,.1432;-2.677,-.8122,-1.7313;-.7881,.0121,2.0285;-4.1631,1.1421,-1.4269;-2.2869,1.9592,2.3638;4.3381,.585,-2.0993;2.4873,1.4504,1.6662;4.5334,2.6558,1.1213;5.6818,1.7223,.1557;4.7267,2.995,-.6021;-3.8892,3.4685,1.3355;-4.6161,3.1506,-.1412; 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 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 15 16 17 18 18 18 2 3 4 8 14 14 16 14 17 11 28 29 9 10 12 19 13 20 12 13 21 22 16 17 18 23 24 25 26 27 1.4869 1.4888 1.6173 1.7985 1.3622 1.3689 1.3285 1.3598 1.3353 1.3887 1.0114 1.0114 1.3995 1.3978 1.39 1.0848 1.3907 1.0826 1.4097 1.4091 1.0867 1.0868 1.4025 1.3942 1.5061 1.0922 1.0919 1.094 1.0963 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 14 14 11 11 28 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 16 16 17 5 5 15 6 6 15 15 15 15 25 25 26 1 1 1 1 1 1 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 8 4 8 8 14 16 17 28 29 29 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 6 6 17 18 18 15 23 23 15 24 24 25 26 27 26 27 27 114.7725 105.1761 105.0553 114.8278 106.6362 109.9413 122.1603 117.0241 117.2261 115.6274 115.5756 111.9327 119.3811 121.1449 119.4724 120.4341 119.6205 119.9396 120.3235 119.269 120.407 120.6816 120.8048 118.4386 120.6 119.9521 119.446 120.7307 119.8728 119.3965 113.9446 122.8582 123.1932 113.6499 123.0478 123.3024 124.5069 115.8752 119.6179 124.3989 115.8893 119.7117 110.8709 111.8176 111.792 107.5708 107.5621 106.9954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 3 8 2 2 3 3 4 4 1 1 16 16 14 14 17 17 14 14 28 28 29 29 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 7 7 13 13 7 7 12 12 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 4 4 5 5 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 8 8 8 8 8 8 14 14 14 14 16 16 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 14 14 14 9 10 9 10 9 10 5 6 4 6 15 23 4 5 15 24 12 13 12 13 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 5 23 5 23 6 24 6 24 25 26 27 25 26 27 178.2663 -54.5865 65.6403 -31.4809 148.988 -153.7054 26.7634 81.2232 -98.3079 177.7422 -2.963 179.1901 -0.1021 -0.1492 179.9002 -178.9152 0.3146 -0.296 179.7526 -158.4122 24.7876 -24.8724 158.3274 -179.5075 1.3729 0.0316 -179.088 179.7202 -0.0375 0.1895 -179.5683 -0.1165 -179.6069 179.0003 -0.4901 -0.3275 179.5939 179.4275 -0.6511 -176.8922 2.6008 -0.0177 179.4754 177.1097 -2.812 0.2392 -179.6826 0.1646 -179.8865 -179.8285 0.1204 0.0703 -179.9801 -179.9366 0.013 -179.9242 -59.8814 60.0612 0.0834 120.1262 -119.9312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00144 0.00655 0.00801 0.01114 0.01240 0.01368 0.01444 0.01630 0.01722 0.01900 0.02125 0.02221 0.02304 0.02477 0.02642 0.02808 0.02827 0.02887 0.03731 0.04074 0.05823 0.05857 0.06931 0.11083 0.11282 0.11783 0.12075 0.12341 0.12546 0.13054 0.13202 0.13591 0.13922 0.14231 0.14834 0.15025 0.16359 0.17154 0.17595 0.18200 0.18272 0.19070 0.19826 0.21095 0.21220 0.21393 0.21796 0.22699 0.24480 0.25939 0.30579 0.31414 0.31588 0.33103 0.33503 0.33974 0.34128 0.34550 0.34874 0.35665 0.35802 0.36402 0.36499 0.37113 0.37869 0.41690 0.43426 0.44586 0.45910 0.46025 0.46724 0.47089 0.47744 0.48247 0.49186 0.51240 0.52137 0.54032 0.56605 0.59606 Angle between quadratic step and forces= 83.98 degrees. 1 2 0.00001277 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 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.80992 2.81351 3.05633 3.39859 2.57416 2.58681 2.51051 2.56971 2.52340 2.62418 1.91132 1.91132 2.64474 2.64150 2.62667 2.04998 2.62805 2.04574 2.66391 2.66280 2.05362 2.05385 2.65033 2.63464 2.84619 2.06402 2.06347 2.06742 2.07166 2.07172 2.00316 1.83567 1.83356 2.00412 1.86115 1.91884 2.13210 2.04246 2.04598 2.01808 2.01718 1.95359 2.08359 2.11438 2.08519 2.10197 2.08777 2.09334 2.10004 2.08164 2.10150 2.10629 2.10844 2.06714 2.10487 2.09356 2.08473 2.10715 2.09218 2.08386 1.98871 2.14428 2.15013 1.98356 2.14759 2.15203 2.17306 2.02240 2.08773 2.17117 2.02265 2.08936 1.93506 1.95158 1.95114 1.87746 1.87731 1.86742 3.11133 -0.95271 1.14564 -0.54945 2.60033 -2.68267 0.46711 1.41761 -1.71580 3.10219 -0.05171 3.12746 -0.00178 -0.00260 3.13985 -3.12266 0.00549 -0.00517 3.13728 -2.76481 0.43263 -0.43411 2.76333 -3.13300 0.02396 0.00055 -3.12568 3.13671 -0.00066 0.00331 -3.13406 -0.00203 -3.13473 3.12415 -0.00855 -0.00572 3.13450 3.13160 -0.01136 -3.08735 0.04539 -0.00031 3.13244 3.09115 -0.04908 0.00417 -3.13605 0.00287 -3.13961 -3.13860 0.00210 0.00123 -3.14124 -3.14049 0.00023 -3.14027 -1.04513 1.04827 0.00146 2.09660 -2.09319 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -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 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -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 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 2.80992 2.81351 3.05633 3.39859 2.57416 2.58681 2.51051 2.56971 2.52340 2.62418 1.91132 1.91132 2.64474 2.64150 2.62667 2.04998 2.62805 2.04574 2.66391 2.66280 2.05362 2.05385 2.65033 2.63464 2.84619 2.06402 2.06347 2.06742 2.07166 2.07172 2.00316 1.83567 1.83356 2.00412 1.86115 1.91884 2.13210 2.04246 2.04598 2.01808 2.01718 1.95359 2.08359 2.11438 2.08519 2.10197 2.08777 2.09334 2.10004 2.08164 2.10150 2.10629 2.10844 2.06714 2.10487 2.09356 2.08473 2.10715 2.09218 2.08386 1.98871 2.14428 2.15013 1.98356 2.14759 2.15203 2.17305 2.02240 2.08773 2.17117 2.02265 2.08936 1.93506 1.95158 1.95114 1.87746 1.87731 1.86742 3.11134 -0.95271 1.14564 -0.54944 2.60034 -2.68266 0.46712 1.41762 -1.71579 3.10218 -0.05172 3.12746 -0.00178 -0.00260 3.13985 -3.12266 0.00549 -0.00517 3.13727 -2.76481 0.43263 -0.43411 2.76333 -3.13300 0.02396 0.00055 -3.12568 3.13671 -0.00065 0.00331 -3.13406 -0.00203 -3.13473 3.12415 -0.00855 -0.00572 3.13450 3.13160 -0.01136 -3.08735 0.04539 -0.00031 3.13244 3.09115 -0.04908 0.00417 -3.13605 0.00287 -3.13962 -3.13860 0.00210 0.00123 -3.14124 -3.14048 0.00023 -3.14031 -1.04516 1.04823 0.00142 2.09656 -2.09323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000078 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.777444e-13 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 15 16 17 18 18 18 2 3 4 8 14 14 16 14 17 11 28 29 9 10 12 19 13 20 12 13 21 22 16 17 18 23 24 25 26 27 1.4869 1.4888 1.6173 1.7985 1.3622 1.3689 1.3285 1.3598 1.3353 1.3887 1.0114 1.0114 1.3995 1.3978 1.39 1.0848 1.3907 1.0826 1.4097 1.4091 1.0867 1.0868 1.4025 1.3942 1.5061 1.0922 1.0919 1.094 1.0963 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 14 14 11 11 28 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 16 16 17 5 5 15 6 6 15 15 15 15 25 25 26 1 1 1 1 1 1 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 8 4 8 8 14 16 17 28 29 29 9 10 10 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 5 6 6 17 18 18 15 23 23 15 24 24 25 26 27 26 27 27 114.7725 105.1761 105.0553 114.8278 106.6362 109.9413 122.1603 117.0241 117.2261 115.6274 115.5756 111.9327 119.3811 121.1449 119.4724 120.4341 119.6205 119.9396 120.3235 119.269 120.407 120.6816 120.8048 118.4386 120.6 119.9521 119.446 120.7307 119.8728 119.3965 113.9446 122.8582 123.1932 113.6499 123.0478 123.3024 124.5069 115.8752 119.6179 124.3989 115.8893 119.7117 110.8709 111.8176 111.792 107.5708 107.5621 106.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 3 8 2 2 3 3 4 4 1 1 16 16 14 14 17 17 14 14 28 28 29 29 1 1 10 10 1 1 9 9 8 8 19 19 8 8 20 20 7 7 13 13 7 7 12 12 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 4 4 5 5 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 15 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 8 8 8 8 8 8 14 14 14 14 16 16 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 14 14 14 9 10 9 10 9 10 5 6 4 6 15 23 4 5 15 24 12 13 12 13 12 19 12 19 13 20 13 20 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 5 23 5 23 6 24 6 24 25 26 27 25 26 178.2663 -54.5865 65.6403 -31.4809 148.988 -153.7054 26.7634 81.2232 -98.3079 177.7422 -2.963 179.1901 -0.1021 -0.1492 179.9002 -178.9152 0.3146 -0.296 179.7526 -158.4122 24.7876 -24.8724 158.3274 -179.5075 1.3729 0.0316 -179.088 179.7202 -0.0375 0.1895 -179.5683 -0.1165 -179.6069 179.0003 -0.4901 -0.3275 179.5939 179.4275 -0.6511 -176.8922 2.6008 -0.0177 179.4754 177.1097 -2.812 0.2392 -179.6826 0.1646 -179.8865 -179.8285 0.1204 0.0703 -179.9801 -179.9366 0.013 -179.9242 -59.8814 60.0612 0.0834 120.1262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d,p) (6D, 7F) 29 29 29 1.00e+00 60 F 0.000000 1.486944 0.000000 1.488846 2.506577 0.000000 1.617340 2.466968 2.618135 0.000000 3.818892 4.735564 4.451221 2.289750 0.000000 2.970256 4.387253 3.105891 2.390546 2.400236 0.000000 6.002430 6.531223 6.594686 6.733739 7.880654 6.387565 0.000000 1.798457 2.614327 2.642779 2.798984 4.600938 3.274057 4.204183 0.000000 2.768195 2.967628 3.888114 3.529086 5.262258 4.366348 3.700866 1.399534 0.000000 2.790835 3.859022 3.017836 3.702949 5.118380 3.216719 3.703197 1.397819 2.416114 0.000000 4.614792 5.195099 5.252194 5.378342 6.661122 5.173524 1.388657 2.816500 2.431890 2.433588 0.000000 4.069934 4.328350 5.028122 4.779772 6.254815 5.194034 2.431734 2.421057 1.389975 2.791415 1.409682 0.000000 4.085024 4.982418 4.387450 4.911025 6.136624 4.272930 2.432710 2.418859 2.788598 1.390702 1.409095 2.421702 0.000000 2.610887 3.762932 3.186889 1.362185 1.368883 1.359832 6.880410 3.363997 4.228521 3.835313 5.597200 5.267140 4.958347 0.000000 5.206570 6.484355 5.395015 4.105144 2.417223 2.414622 8.010030 5.518455 6.379387 5.412821 6.980748 7.050455 6.190674 2.745740 0.000000 4.908810 5.970394 5.349485 3.503469 1.328506 2.717351 8.351821 5.483303 6.196439 5.729449 7.234938 7.026677 6.620698 2.300296 1.402494 0.000000 4.305330 5.711669 4.332082 3.574797 2.720492 1.335327 6.998728 4.463005 5.479436 4.171247 5.932294 6.128531 4.993210 2.300810 1.394189 2.340835 0.000000 6.682159 7.984494 6.776727 5.610840 3.796820 3.798206 8.933159 6.882110 7.721242 6.612239 8.043012 8.256144 7.230611 4.251877 1.506141 2.557213 2.553056 0.000000 2.886478 2.594869 4.202353 3.484786 5.301704 4.861032 4.576188 2.153196 1.084801 3.398172 3.413778 2.148004 3.873302 4.419153 6.778021 6.372242 6.023965 8.174930 0.000000 2.918533 4.186219 2.642310 3.777133 5.024906 2.832501 4.581109 2.146042 3.394006 1.082560 3.415990 3.873917 2.151741 3.708337 5.047090 5.520060 3.701698 6.191027 4.287548 0.000000 4.917777 4.941734 5.981227 5.533902 6.957403 6.139380 2.664503 3.404773 2.149730 3.878125 2.162033 1.086726 3.407911 6.087210 7.869256 7.751327 7.047190 9.053615 2.473975 4.960626 0.000000 4.940469 5.938362 5.005417 5.734273 6.766163 4.708367 2.665598 3.402362 3.875436 2.149641 2.161072 3.407797 1.086848 5.605841 6.453449 7.085252 5.213711 7.326712 4.960114 2.479999 4.307865 0.000000 5.846549 6.787113 6.343104 4.344701 2.055337 3.809056 9.248219 6.469086 7.079245 6.780088 8.168392 7.897523 7.633230 3.277273 2.161964 1.092234 3.348979 2.781310 7.162357 6.606426 8.545957 8.105521 0.000000 4.895231 6.362050 4.708849 4.446214 3.811847 2.061248 6.888980 4.819719 5.893661 4.206838 5.939495 6.378432 4.861295 3.275401 2.155268 3.350624 1.091940 2.779740 6.582700 3.595529 7.341010 4.851647 4.284166 0.000000 6.968478 8.357462 6.911454 6.106090 4.570665 4.000029 8.751517 7.007767 7.915987 6.520554 7.945891 8.341940 7.031582 4.754217 2.153937 3.451091 2.665234 1.094033 8.494389 6.010870 9.187764 6.967517 3.833946 2.436533 0.000000 7.237072 8.496941 7.236418 6.097668 4.161834 4.447648 9.957198 7.651563 8.544977 7.443747 9.017121 9.178606 8.164204 4.769185 2.167389 2.896713 3.280461 1.096274 8.936117 6.949237 9.988219 8.272447 2.860779 3.544151 1.767161 0.000000 7.242288 8.483796 7.515642 6.090168 4.160846 4.447007 9.030676 7.304306 7.981255 7.082340 8.232220 8.414594 7.569057 4.767434 2.167099 2.897459 3.279139 1.096306 8.401519 6.799340 9.118307 7.685127 2.863741 3.542087 1.767089 1.762467 0.000000 6.518780 7.213126 6.975830 7.188502 8.145423 6.504819 1.011428 4.740111 4.458277 3.980241 2.041156 3.291910 2.604485 7.161910 7.971227 8.470489 6.950005 8.756504 5.403657 4.695141 3.621957 2.429558 9.370251 6.696384 8.464456 9.800319 8.843812 0.000000 6.510310 6.912960 7.267224 7.124727 8.204928 6.951134 1.011428 4.739128 3.977105 4.459142 2.040595 2.601963 3.291832 7.310552 8.448750 8.691446 7.550486 9.360976 4.689611 5.404787 2.427433 3.622104 9.518121 7.524324 9.249478 10.400771 9.355512 1.676359 0.000000 0.5577441 0.2585980 0.2024228 1 -1193.54310273 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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=1528719858. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.99D-14 1.11D-09 XBig12= 2.22D+02 7.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.99D-14 1.11D-09 XBig12= 3.52D+01 8.64D-01. 87 vectors produced by pass 2 Test12= 1.99D-14 1.11D-09 XBig12= 2.98D-01 5.67D-02. 87 vectors produced by pass 3 Test12= 1.99D-14 1.11D-09 XBig12= 1.66D-03 3.83D-03. 87 vectors produced by pass 4 Test12= 1.99D-14 1.11D-09 XBig12= 3.45D-06 1.86D-04. 78 vectors produced by pass 5 Test12= 1.99D-14 1.11D-09 XBig12= 4.30D-09 6.51D-06. 18 vectors produced by pass 6 Test12= 1.99D-14 1.11D-09 XBig12= 4.64D-12 1.56D-07. 3 vectors produced by pass 7 Test12= 1.99D-14 1.11D-09 XBig12= 4.50D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 534 with 90 vectors. Isotropic polarizability for W= 0.000000 225.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5370.800S Tue Dec 2 10:35:57 2025 -14.31073 -14.28725 -10.26457 -10.23315 -10.21845 -10.21797 -10.19516 -10.19377 -10.19156 -10.18493 -10.18417 -10.18382 -10.18087 -8.09894 -6.06382 -6.06289 -6.06267 -1.06570 -0.96770 -0.95186 -0.91859 -0.86465 -0.86181 -0.83937 -0.78128 -0.74532 -0.73626 -0.68961 -0.64393 -0.63111 -0.61326 -0.60375 -0.56420 -0.53097 -0.50909 -0.50733 -0.50144 -0.46480 -0.44263 -0.43849 -0.43416 -0.42440 -0.41851 -0.41365 -0.40133 -0.39813 -0.39589 -0.39128 -0.37988 -0.37832 -0.34079 -0.32909 -0.31676 -0.29975 -0.29646 -0.28880 -0.28598 -0.27302 -0.26680 -0.25222 -0.24083 -0.22570 -0.20995 -0.19108 -0.01845 -0.00146 -0.00004 0.01563 0.08768 0.10372 0.11495 0.12583 0.12964 0.13246 0.14198 0.14893 0.15330 0.16184 0.17269 0.17561 0.18377 0.19055 0.20629 0.20968 0.21615 0.24369 0.24918 0.26525 0.29418 0.31477 0.32309 0.33312 0.34001 0.34954 0.35685 0.37425 0.37829 0.39881 0.40542 0.40820 0.46647 0.50173 0.50370 0.51399 0.52971 0.54123 0.54452 0.55372 0.56766 0.57284 0.58761 0.59142 0.59542 0.59886 0.60371 0.61000 0.62437 0.62662 0.63233 0.63881 0.64676 0.65233 0.66939 0.67806 0.68616 0.69776 0.70543 0.73024 0.73257 0.74918 0.75735 0.77127 0.77981 0.79592 0.80238 0.81123 0.82219 0.82673 0.82887 0.83796 0.85272 0.85873 0.86122 0.87240 0.88319 0.88961 0.89020 0.89288 0.90139 0.91804 0.92892 0.93693 0.95135 0.96479 0.97403 0.99127 0.99905 1.01106 1.01771 1.03678 1.05023 1.05801 1.07491 1.08281 1.11351 1.12515 1.13889 1.15307 1.15766 1.17029 1.18591 1.19538 1.20000 1.23302 1.24944 1.27034 1.27992 1.28903 1.30194 1.31326 1.31926 1.34913 1.37289 1.40462 1.40822 1.42205 1.42574 1.43673 1.44882 1.45629 1.48453 1.48655 1.50696 1.52890 1.58919 1.61781 1.63193 1.65442 1.71093 1.71783 1.74294 1.75721 1.76102 1.77191 1.78957 1.80150 1.81020 1.81580 1.82192 1.84157 1.84601 1.85444 1.86088 1.87166 1.88207 1.90777 1.92719 1.93642 1.94819 1.96256 1.97016 1.97546 1.98628 1.99394 2.01341 2.02634 2.04762 2.05989 2.07277 2.08294 2.08797 2.09517 2.10850 2.12252 2.13287 2.13828 2.16426 2.17777 2.18392 2.18875 2.23003 2.24717 2.27236 2.28495 2.30741 2.33101 2.33440 2.33996 2.35284 2.35513 2.36761 2.39415 2.41213 2.41642 2.42597 2.47348 2.47878 2.48774 2.49899 2.50398 2.51561 2.52181 2.52849 2.55494 2.56323 2.57785 2.60439 2.60733 2.63049 2.64915 2.65095 2.66098 2.70295 2.70992 2.72137 2.73029 2.74222 2.76229 2.76981 2.77279 2.78936 2.86117 2.86649 2.87334 2.89259 2.90011 2.99472 2.99903 3.02502 3.06972 3.13275 3.18435 3.19614 3.24778 3.25057 3.25788 3.27491 3.28657 3.36483 3.39496 3.43287 3.46200 3.51104 3.55202 3.64379 3.78919 3.83576 3.99771 4.04500 4.05259 4.09712 4.13134 4.14204 4.16374 4.18841 4.24644 4.28764 4.33430 4.41603 4.43645 4.44734 4.50543 4.69545 4.80734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N N N C C C C C C C C C C C H H H H H H H H H H H 1.099561 -0.630013 -0.632469 -0.672538 -0.513652 -0.495755 -0.671398 -0.189251 -0.109573 -0.085785 0.270067 -0.129808 -0.134210 0.543615 0.069814 0.071884 0.057426 -0.389368 0.111554 0.110734 0.098441 0.097176 0.096099 0.094087 0.118577 0.125078 0.124999 0.282319 0.282390 -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 15 16 17 18 S O O N N N N C C C C C C C C C C C 1.099561 -0.630013 -0.632469 -0.672538 -0.513652 -0.495755 -0.106689 -0.189251 0.001981 0.024949 0.270067 -0.031367 -0.037035 0.543615 0.069814 0.167983 0.151512 -0.020714 -1.00000 266.243 1.389 217.965 2.393 40.440 192.782 285.229 0.482 262.417 8.377 53.772 258.398 -8.1768 -0.0021 -0.0015 0.0001 8.7273 17.9256 22.2463 31.7475 40.3546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3912 31.7110 40.3058 53.0684 81.8015 114.9029 140.6930 164.0408 207.9707 271.0305 286.5710 306.8155 319.4479 349.6307 363.3552 367.5993 390.5229 418.4982 421.6120 444.8448 499.3861 526.1349 540.0733 546.2263 576.2050 604.8998 646.8530 651.0812 672.2927 717.9243 759.7947 810.0098 815.1675 822.5203 830.1034 843.9056 944.7656 946.0997 960.1794 983.0733 999.6420 1009.2640 1023.8748 1044.4095 1069.8812 1070.9086 1087.3237 1117.7658 1151.1757 1202.6465 1208.3262 1218.7190 1269.8915 1308.8471 1321.9264 1328.4175 1370.1187 1403.6914 1422.3097 1427.2907 1464.9975 1468.3636 1487.4567 1498.5495 1538.5777 1562.4835 1620.6098 1647.5856 1658.2737 1664.6126 3033.2685 3086.3891 3116.0325 3119.4301 3124.6474 3180.9028 3182.6979 3213.2479 3237.8888 3569.2019 3674.3786 3.8204 1.4916 2.2791 4.5468 4.8599 6.0633 6.1383 6.8793 6.0237 7.1763 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