Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 (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 204.1654999999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;2;3;1;15;16;17;18;19;20;21;22;23;24/rA:24nS0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2917,.3822,.3775;-1.9878,-.3177,-.8896;-.8968,-.7589,1.4366;.1145,1.1579,-.1417;-4.9958,4.3364,2.8384;2.1836,1.3837,-.9458;1.3678,-.6962,-.6869;-2.413,1.5439,1.1155;-3.2963,2.293,.3096;-2.433,1.7314,2.514;-4.1744,3.4255,2.2852;-4.1721,3.2294,.8903;-3.3081,2.6671,3.0963;1.1886,.6075,-.5794;-4.6545,5.2641,3.046;-5.9537,4.0926,3.046;3.104,.9924,-1.0867;2.0279,2.3717,-1.0867;.5698,-1.314,-.7281;2.3029,-1.0757,-.7281;-3.3022,2.1472,-.7706;-1.7667,1.1485,3.15;-4.8498,3.8036,.2586;-3.3149,2.8047,4.1776; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 2 3 4 8 14 11 15 16 14 17 18 14 19 20 9 10 12 21 13 22 12 13 23 24 1.6061 1.6062 1.6878 1.7753 1.2839 1.3455 1.01 1.01 1.3141 1.01 1.01 1.3203 1.01 1.01 1.411 1.4112 1.4075 1.09 1.4073 1.09 1.4087 1.4084 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 11 11 15 14 14 17 14 14 19 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 1 1 1 1 1 1 4 5 5 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 3 4 8 4 8 8 14 15 16 16 17 18 18 19 20 20 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 6 7 7 108.4923 108.5845 109.8361 108.9385 110.2473 110.6905 127.2155 120.0001 119.9999 120.0 120.0001 120.0 119.9999 120.0 120.0001 120.0 120.361 120.5211 119.1179 120.4745 119.8867 119.6388 120.4777 119.901 119.6213 120.1581 120.2165 119.6249 120.1446 119.8856 119.9698 120.1486 119.8859 119.9655 118.377 124.3816 117.2414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 8 2 2 3 3 4 4 1 1 15 15 16 16 17 17 18 18 19 19 20 20 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 5 5 13 13 5 5 12 12 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 4 4 4 8 8 8 8 8 8 14 14 11 11 11 11 14 14 14 14 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 6 7 12 13 12 13 4 7 4 7 4 6 4 6 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 -67.7389 50.2402 171.6192 -35.3495 144.6853 -154.8515 25.1833 84.5451 -95.42 179.6654 -0.4486 -96.1119 83.6089 83.889 -96.3901 165.7194 -14.1748 -14.2797 165.826 21.0133 -159.0994 -158.987 20.9003 -179.0319 0.9681 0.9338 -179.0662 179.0374 -0.9629 -0.9282 179.0715 -0.06 179.9401 179.94 -0.0599 0.0486 -179.951 -179.9511 0.0493 178.8952 -1.1049 -0.8273 179.1726 -178.8894 1.1102 0.8329 -179.1675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 24 1.00e+00 60 F Berny optimization. local minimum Step number 50 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00188 0.00214 0.00521 0.00922 0.01042 0.01098 0.01435 0.01551 0.01944 0.01967 0.01973 0.01979 0.01987 0.02054 0.02131 0.02198 0.03591 0.04222 0.11082 0.12437 0.13073 0.15043 0.15326 0.15840 0.15884 0.15900 0.16004 0.16023 0.16085 0.16206 0.18602 0.20140 0.21626 0.21946 0.22114 0.23228 0.24957 0.24995 0.25118 0.26834 0.28854 0.32342 0.34806 0.34812 0.34816 0.34851 0.36517 0.40351 0.41658 0.43312 0.43867 0.44156 0.45032 0.45414 0.45800 0.45976 0.46075 0.46148 0.47374 0.49461 0.52526 0.54818 0.57603 0.68060 0.81564 -4.31778655e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.79722 2.82086 3.10344 3.35858 2.51189 2.60733 1.90953 1.90958 2.56746 1.90750 1.90657 2.55195 1.91541 1.90566 2.64370 2.64419 2.62299 2.04939 2.62268 2.04945 2.66758 2.66802 2.05243 2.05249 2.02477 1.91714 1.88092 1.96513 1.87582 1.78135 2.12532 2.03807 2.03815 1.97385 2.09100 2.02643 2.03046 2.04788 2.09837 2.07784 2.09277 2.09358 2.09683 2.09404 2.09308 2.09597 2.09380 2.09347 2.09583 2.10675 2.10662 2.06904 2.10623 2.09151 2.08544 2.10639 2.09170 2.08509 2.02894 2.20670 2.04663 -1.74930 0.53589 2.54184 -0.47327 2.67206 -2.66733 0.47800 1.54535 -1.59250 3.00212 -0.09172 2.80022 -0.38424 0.38634 -2.79812 2.76699 -0.41782 0.18007 -3.00474 -0.24155 2.94823 -3.01732 0.17245 -3.13143 0.02478 0.00642 -3.12056 3.13312 -0.02288 -0.00472 3.12246 -0.00033 -3.13767 3.12662 -0.01072 -0.00306 3.13519 -3.13023 0.00802 3.09237 -0.05346 -0.00726 3.13009 -3.09067 0.05425 0.00897 -3.12929 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 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 2.79722 2.82086 3.10344 3.35858 2.51188 2.60733 1.90953 1.90958 2.56746 1.90750 1.90657 2.55195 1.91541 1.90566 2.64370 2.64419 2.62299 2.04939 2.62268 2.04945 2.66758 2.66802 2.05243 2.05249 2.02477 1.91713 1.88092 1.96513 1.87581 1.78135 2.12532 2.03807 2.03815 1.97385 2.09101 2.02643 2.03046 2.04787 2.09836 2.07784 2.09277 2.09358 2.09683 2.09404 2.09308 2.09597 2.09380 2.09347 2.09583 2.10675 2.10662 2.06904 2.10623 2.09151 2.08544 2.10639 2.09170 2.08509 2.02894 2.20670 2.04663 -1.74931 0.53587 2.54183 -0.47329 2.67204 -2.66735 0.47798 1.54533 -1.59252 3.00212 -0.09171 2.80022 -0.38423 0.38634 -2.79812 2.76701 -0.41780 0.18008 -3.00474 -0.24155 2.94823 -3.01730 0.17248 -3.13143 0.02478 0.00642 -3.12056 3.13312 -0.02288 -0.00472 3.12246 -0.00033 -3.13767 3.12662 -0.01072 -0.00306 3.13518 -3.13023 0.00802 3.09237 -0.05346 -0.00726 3.13009 -3.09067 0.05426 0.00897 -3.12929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000056 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.173793e-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 R23 R24 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 2 3 4 8 14 11 15 16 14 17 18 14 19 20 9 10 12 21 13 22 12 13 23 24 1.4802 1.4927 1.6423 1.7773 1.3292 1.3797 1.0105 1.0105 1.3586 1.0094 1.0089 1.3504 1.0136 1.0084 1.399 1.3992 1.388 1.0845 1.3879 1.0845 1.4116 1.4119 1.0861 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 11 11 15 14 14 17 14 14 19 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 1 1 1 1 1 1 4 5 5 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 3 4 8 4 8 8 14 15 16 16 17 18 18 19 20 20 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 6 7 7 116.0107 109.8438 107.7689 112.5936 107.4763 102.0639 121.772 116.7728 116.7771 113.0932 119.8057 116.1059 116.3369 117.3347 120.2275 119.0515 119.907 119.9533 120.1394 119.9796 119.9247 120.0905 119.9659 119.947 120.082 120.708 120.7005 118.5472 120.678 119.8345 119.4871 120.6875 119.8455 119.4668 116.2494 126.4345 117.263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 8 2 2 3 3 4 4 1 1 15 15 16 16 17 17 18 18 19 19 20 20 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 5 5 13 13 5 5 12 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 4 4 4 8 8 8 8 8 8 14 14 11 11 11 11 14 14 14 14 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 6 7 12 13 12 13 4 7 4 7 4 6 4 6 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 -100.2273 30.704 145.637 -27.1164 153.0979 -152.8269 27.3875 88.5419 -91.2438 172.0089 -5.2551 160.4409 -22.0151 22.1354 -160.3206 158.5369 -23.9392 10.3172 -172.1589 -13.8397 168.9209 -172.8797 9.8808 -179.4176 1.4199 0.3676 -178.7949 179.5144 -1.311 -0.2707 178.9039 -0.0188 -179.7753 179.1423 -0.6142 -0.1754 179.6329 -179.3488 0.4595 177.1798 -3.0628 -0.4162 179.3412 -177.0824 3.1086 0.5138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1654999999999 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1.14382 1.15003 1.17693 1.18483 1.20551 1.22717 1.25095 1.26049 1.28834 1.29854 1.31525 1.32093 1.32919 1.35335 1.38757 1.39330 1.40630 1.42824 1.44037 1.45534 1.50589 1.53440 1.55023 1.59666 1.63394 1.69704 1.74149 1.74378 1.75214 1.77320 1.77931 1.80140 1.81362 1.82666 1.83576 1.84205 1.85348 1.86911 1.89828 1.91815 1.93022 1.94213 1.95838 1.96117 1.97076 1.99557 1.99816 2.03681 2.04763 2.07231 2.08382 2.09380 2.10231 2.11991 2.14084 2.15562 2.16566 2.17745 2.23820 2.24921 2.26874 2.30152 2.31545 2.32731 2.34210 2.34336 2.36271 2.39976 2.40183 2.40275 2.42282 2.46485 2.48084 2.48276 2.48575 2.49590 2.51038 2.55524 2.57395 2.59019 2.59708 2.61754 2.65238 2.65818 2.66885 2.68422 2.69555 2.71513 2.73826 2.76402 2.76759 2.83348 2.84736 2.86746 2.93399 2.97629 2.99411 3.05464 3.05806 3.08320 3.18192 3.24646 3.25795 3.28619 3.29230 3.35926 3.38377 3.49105 3.50079 3.56431 3.66984 3.78749 3.86923 3.89949 3.97721 4.03411 4.04649 4.07747 4.09673 4.12955 4.15282 4.20140 4.42293 4.42684 4.46599 4.79894 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 S O O N N N N C C C C C C C H H H H H H H H H H 1.122318 -0.574038 -0.619424 -0.626415 -0.667414 -0.609704 -0.616639 -0.182163 -0.094695 -0.097546 0.285183 -0.125648 -0.124951 0.645063 0.288957 0.288960 0.305475 0.306973 0.322266 0.305205 0.125202 0.124648 0.109185 0.109203 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3760 5.1250 3.8607 7.7666 -51.1107 -72.9095 -77.5937 -23.3473 -19.9958 9.8065 16.0940 -5.7049 -10.3891 -23.3473 -19.9958 9.8065 340.6671 -322.4720 -102.8307 70.3553 36.0757 22.2951 89.9227 -64.1739 -24.6847 -73.1832 -2735.9403 -2206.5164 -1016.1953 357.9477 296.6848 842.2874 -474.9448 497.3687 -342.0451 -359.8729 -540.1619 -404.2120 168.3000 -22.9935 120.8346 0 -1040.4070116 3.447E-9 1.808E-6 11.9654663,-4.2414415,-7.7240249,-17.3581318,-14.8663796,7.2908587 C01 [X(C7H10N4O2S1)] 1.7216702 2.0163309 1.5189036 -0.000000532 0.000000605 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AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;2;3;1;15;16;17;18;19;20;21;22;23;24/rA:24nS0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4839,.2687,.0346;-2.2621,-.1779,-1.1427;-1.1143,-.7933,1.0164;-.1896,1.1529,-.4555;-4.6775,4.3987,2.9162;1.9849,1.4043,-1.1026;1.3944,-.6102,-.1313;-2.4554,1.4801,.8991;-3.3922,2.2501,.2015;-2.2787,1.665,2.2748;-3.9734,3.4107,2.2591;-4.1431,3.205,.8729;-3.03,2.618,2.9483;1.0298,.6285,-.5265;-4.7559,4.311,3.9198;-5.5305,4.7178,2.4784;2.9594,1.2283,-.9072;1.7301,2.3644,-1.2792;.7415,-1.1247,.4487;2.3671,-.8764,-.1283;-3.5402,2.0904,-.861;-1.5643,1.0542,2.8158;-4.8723,3.7989,.3296;-2.8956,2.7557,4.0172; Gaussian 16 GINC-ART ANDREA 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 0 204.1654999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;2;3;1;15;16;17;18;19;20;21;22;23;24/rA:24nS0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4839,.2687,.0346;-2.262,-.1779,-1.1427;-1.1143,-.7933,1.0164;-.1896,1.1529,-.4555;-4.6775,4.3987,2.9162;1.9849,1.4043,-1.1026;1.3944,-.6102,-.1313;-2.4554,1.4801,.8991;-3.3922,2.2501,.2015;-2.2787,1.665,2.2748;-3.9734,3.4107,2.2591;-4.1431,3.205,.8729;-3.03,2.618,2.9483;1.0298,.6285,-.5265;-4.7559,4.311,3.9198;-5.5305,4.7178,2.4784;2.9594,1.2283,-.9072;1.7301,2.3644,-1.2792;.7415,-1.1247,.4487;2.3671,-.8764,-.1283;-3.5402,2.0904,-.861;-1.5643,1.0542,2.8158;-4.8723,3.7989,.3296;-2.8956,2.7557,4.0172; 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 R20 R21 R22 R23 R24 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 2 3 4 8 14 11 15 16 14 17 18 14 19 20 9 10 12 21 13 22 12 13 23 24 1.4802 1.4927 1.6423 1.7773 1.3292 1.3797 1.0105 1.0105 1.3586 1.0094 1.0089 1.3504 1.0136 1.0084 1.399 1.3992 1.388 1.0845 1.3879 1.0845 1.4116 1.4119 1.0861 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 11 11 15 14 14 17 14 14 19 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 1 1 1 1 1 1 4 5 5 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 3 4 8 4 8 8 14 15 16 16 17 18 18 19 20 20 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 6 7 7 116.0107 109.8438 107.7689 112.5936 107.4763 102.0639 121.772 116.7728 116.7771 113.0932 119.8057 116.1059 116.3369 117.3347 120.2275 119.0515 119.907 119.9533 120.1394 119.9796 119.9247 120.0905 119.9659 119.947 120.082 120.708 120.7005 118.5472 120.678 119.8345 119.4871 120.6875 119.8455 119.4668 116.2494 126.4345 117.263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 8 2 2 3 3 4 4 1 1 15 15 16 16 17 17 18 18 19 19 20 20 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 5 5 13 13 5 5 12 12 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 4 4 4 8 8 8 8 8 8 14 14 11 11 11 11 14 14 14 14 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 6 7 12 13 12 13 4 7 4 7 4 6 4 6 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 -100.2273 30.704 145.637 -27.1164 153.0979 -152.8269 27.3875 88.5419 -91.2438 172.0089 -5.2551 160.4409 -22.0151 22.1354 -160.3206 158.5369 -23.9392 10.3172 -172.1589 -13.8397 168.9209 -172.8797 9.8808 -179.4176 1.4199 0.3676 -178.7949 179.5144 -1.311 -0.2707 178.9039 -0.0188 -179.7753 179.1423 -0.6142 -0.1754 179.6329 -179.3488 0.4595 177.1798 -3.0628 -0.4162 179.3412 -177.0824 3.1086 0.5138 -179.2953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00232 0.00251 0.00573 0.00744 0.01009 0.01062 0.01209 0.01550 0.01571 0.01758 0.01934 0.02145 0.02219 0.02781 0.02877 0.02917 0.04102 0.04826 0.10917 0.11223 0.11421 0.11708 0.11805 0.12496 0.12560 0.12948 0.13416 0.14511 0.14658 0.15506 0.16877 0.17331 0.17973 0.18772 0.19567 0.20121 0.20825 0.21414 0.23474 0.25609 0.28666 0.31428 0.31653 0.35863 0.36006 0.36535 0.36688 0.37808 0.41997 0.42881 0.44353 0.44636 0.45944 0.47069 0.47436 0.47542 0.47994 0.48261 0.48783 0.49562 0.51315 0.51835 0.55072 0.59664 0.80986 Angle between quadratic step and forces= 79.86 degrees. 1 2 0.00001398 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 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 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 2.79722 2.82086 3.10344 3.35858 2.51189 2.60733 1.90953 1.90958 2.56746 1.90750 1.90657 2.55195 1.91541 1.90566 2.64370 2.64419 2.62299 2.04939 2.62268 2.04945 2.66758 2.66802 2.05243 2.05249 2.02477 1.91714 1.88092 1.96513 1.87582 1.78135 2.12532 2.03807 2.03815 1.97385 2.09100 2.02643 2.03046 2.04788 2.09837 2.07784 2.09277 2.09358 2.09683 2.09404 2.09308 2.09597 2.09380 2.09347 2.09583 2.10675 2.10662 2.06904 2.10623 2.09151 2.08544 2.10639 2.09170 2.08509 2.02894 2.20670 2.04663 -1.74930 0.53589 2.54184 -0.47327 2.67206 -2.66733 0.47800 1.54535 -1.59250 3.00212 -0.09172 2.80022 -0.38424 0.38634 -2.79812 2.76699 -0.41782 0.18007 -3.00474 -0.24155 2.94823 -3.01732 0.17245 -3.13143 0.02478 0.00642 -3.12056 3.13312 -0.02288 -0.00472 3.12246 -0.00033 -3.13767 3.12662 -0.01072 -0.00306 3.13519 -3.13023 0.00802 3.09237 -0.05346 -0.00726 3.13009 -3.09067 0.05425 0.00897 -3.12929 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.79722 2.82086 3.10344 3.35858 2.51188 2.60733 1.90953 1.90958 2.56746 1.90750 1.90657 2.55195 1.91541 1.90566 2.64370 2.64419 2.62299 2.04939 2.62268 2.04945 2.66758 2.66802 2.05243 2.05249 2.02477 1.91714 1.88092 1.96513 1.87582 1.78135 2.12532 2.03807 2.03815 1.97385 2.09101 2.02643 2.03046 2.04788 2.09836 2.07784 2.09277 2.09358 2.09683 2.09404 2.09308 2.09597 2.09380 2.09347 2.09583 2.10675 2.10662 2.06904 2.10623 2.09151 2.08544 2.10639 2.09170 2.08509 2.02894 2.20670 2.04663 -1.74930 0.53588 2.54184 -0.47329 2.67205 -2.66735 0.47798 1.54533 -1.59252 3.00212 -0.09172 2.80022 -0.38423 0.38634 -2.79812 2.76700 -0.41781 0.18007 -3.00474 -0.24155 2.94823 -3.01731 0.17247 -3.13143 0.02478 0.00642 -3.12056 3.13312 -0.02288 -0.00472 3.12246 -0.00033 -3.13767 3.12662 -0.01072 -0.00306 3.13518 -3.13023 0.00802 3.09237 -0.05346 -0.00726 3.13009 -3.09067 0.05425 0.00897 -3.12929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000043 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.736826e-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 R23 R24 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 2 3 4 8 14 11 15 16 14 17 18 14 19 20 9 10 12 21 13 22 12 13 23 24 1.4802 1.4927 1.6423 1.7773 1.3292 1.3797 1.0105 1.0105 1.3586 1.0094 1.0089 1.3504 1.0136 1.0084 1.399 1.3992 1.388 1.0845 1.3879 1.0845 1.4116 1.4119 1.0861 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 11 11 15 14 14 17 14 14 19 1 1 9 8 8 12 8 8 13 5 5 12 9 9 11 10 10 11 4 4 6 1 1 1 1 1 1 4 5 5 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 3 4 8 4 8 8 14 15 16 16 17 18 18 19 20 20 9 10 10 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 6 7 7 116.0107 109.8438 107.7689 112.5936 107.4763 102.0639 121.772 116.7728 116.7771 113.0932 119.8057 116.1059 116.3369 117.3347 120.2275 119.0515 119.907 119.9533 120.1394 119.9796 119.9247 120.0905 119.9659 119.947 120.082 120.708 120.7005 118.5472 120.678 119.8345 119.4871 120.6875 119.8455 119.4668 116.2494 126.4345 117.263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 8 2 2 3 3 4 4 1 1 15 15 16 16 17 17 18 18 19 19 20 20 1 1 10 10 1 1 9 9 8 8 21 21 8 8 22 22 5 5 13 13 5 5 12 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 4 4 4 8 8 8 8 8 8 14 14 11 11 11 11 14 14 14 14 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 6 7 12 13 12 13 4 7 4 7 4 6 4 6 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 -100.2273 30.704 145.637 -27.1164 153.0979 -152.8269 27.3875 88.5419 -91.2438 172.0089 -5.2551 160.4409 -22.0151 22.1354 -160.3206 158.5369 -23.9392 10.3172 -172.1589 -13.8397 168.9209 -172.8797 9.8808 -179.4176 1.4199 0.3676 -178.7949 179.5144 -1.311 -0.2707 178.9039 -0.0188 -179.7753 179.1423 -0.6142 -0.1754 179.6329 -179.3488 0.4595 177.1798 -3.0628 -0.4162 179.3412 -177.0824 3.1086 0.5138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 24 24 24 1.00e+00 60 F 0.000000 1.480223 0.000000 1.492734 2.521365 0.000000 1.642269 2.557049 2.609401 0.000000 5.963183 6.576808 6.577372 6.484209 0.000000 3.822940 4.532276 4.350233 2.282595 8.336935 0.000000 3.014061 3.818328 2.764859 2.392214 8.440643 2.313112 0.000000 1.777282 2.637328 2.642053 2.660045 4.186221 4.871185 4.500240 0.000000 2.755955 2.996531 3.887745 3.448494 3.693016 5.597204 5.586020 1.398984 0.000000 2.756800 3.882770 2.997102 3.475798 3.693027 5.445462 4.945483 1.399243 2.425036 0.000000 4.584554 5.232492 5.233716 5.175335 1.379741 7.129378 7.120056 2.807313 2.432833 2.433011 0.000000 4.049217 4.364088 5.017994 4.648269 2.426019 6.685630 6.799175 2.413379 1.388025 2.795157 1.411622 0.000000 4.049589 5.014260 4.363330 4.669091 2.426135 6.559905 6.283370 2.413296 2.794912 1.387862 1.411858 2.427111 0.000000 2.600527 3.444745 2.999882 1.329233 7.657661 1.358641 1.350432 3.860578 4.765847 4.457351 6.366499 5.946076 5.702157 0.000000 6.491607 7.210996 6.909723 7.068810 1.010477 8.894469 8.857533 4.736109 4.464657 3.980400 2.044699 3.298850 2.605524 8.173415 0.000000 6.491634 6.911059 7.211889 7.059853 1.010504 8.960113 9.118789 4.736324 3.980735 4.464834 2.044766 2.605929 3.298828 8.293913 1.686174 0.000000 4.642260 5.412654 4.937869 3.182135 9.110030 1.009406 2.536050 5.713696 6.528105 6.144439 7.927980 7.584363 7.257418 2.056250 9.608824 9.783547 0.000000 4.055498 4.734883 4.830216 2.414800 7.924408 1.008916 3.206057 4.800484 5.333164 5.402781 6.792922 6.311286 6.371378 2.017466 8.537342 8.507254 1.714772 0.000000 2.658118 3.528514 1.968845 2.621458 8.121733 3.216923 1.013592 4.148296 5.342104 4.498803 6.788091 6.541136 5.872002 2.026844 8.474506 8.808673 3.506348 4.017081 0.000000 4.020899 4.790178 3.665706 3.280487 9.312441 2.509408 1.008433 5.464875 6.561465 5.815240 8.017520 7.748753 7.127751 2.052262 9.697051 10.023039 2.321099 3.497622 1.742699 0.000000 2.889425 2.618819 4.210021 3.502828 4.570414 5.572725 5.672378 2.155690 1.084489 3.406618 3.415489 2.147590 3.879282 4.809724 5.409689 4.692093 6.556684 5.293893 5.512265 6.650889 0.000000 2.891135 4.204122 2.617940 3.549805 4.570294 5.298457 4.495530 2.156189 3.406773 1.084524 3.415655 3.879591 2.147382 4.252294 4.691655 5.409822 5.861388 5.416523 3.958269 5.277390 4.300728 0.000000 4.902154 4.979631 5.973464 5.435658 2.662333 7.403190 7.676290 3.397475 2.146208 3.881241 2.163704 1.086099 3.412634 6.754246 3.628375 2.427871 8.335155 6.945359 7.468076 8.630055 2.472106 4.965647 0.000000 4.903001 5.969272 4.977271 5.467791 2.662103 7.201263 6.851551 3.397571 3.881018 2.146203 2.163722 3.412485 1.086129 6.370196 2.426742 3.627725 7.801582 7.042852 6.404750 7.620578 4.965348 2.472007 4.312089 0.000000 1.3794470 0.3234128 0.3128535 1 -1040.40701164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=629318046. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.55D-14 1.33D-09 XBig12= 1.33D+02 6.17D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.55D-14 1.33D-09 XBig12= 2.08D+01 7.25D-01. 72 vectors produced by pass 2 Test12= 1.55D-14 1.33D-09 XBig12= 1.70D-01 4.40D-02. 72 vectors produced by pass 3 Test12= 1.55D-14 1.33D-09 XBig12= 6.23D-04 3.38D-03. 72 vectors produced by pass 4 Test12= 1.55D-14 1.33D-09 XBig12= 1.33D-06 1.55D-04. 56 vectors produced by pass 5 Test12= 1.55D-14 1.33D-09 XBig12= 1.75D-09 3.79D-06. 9 vectors produced by pass 6 Test12= 1.55D-14 1.33D-09 XBig12= 1.84D-12 1.19D-07. 3 vectors produced by pass 7 Test12= 1.55D-14 1.33D-09 XBig12= 1.81D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 428 with 75 vectors. Isotropic polarizability for W= 0.000000 163.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1993.600S 2019-06-11T18:44:19.000 -14.34788 -14.32556 -10.32667 -10.24394 -10.21206 -10.20619 -10.20600 -10.19396 -10.19384 -8.13100 -6.09611 -6.09528 -6.09403 -1.09856 -1.00091 -0.98508 -0.92770 -0.89299 -0.88255 -0.85226 -0.75699 -0.75580 -0.68680 -0.62751 -0.62481 -0.59685 -0.56323 -0.54780 -0.52909 -0.51838 -0.50221 -0.49301 -0.48279 -0.45748 -0.44876 -0.43542 -0.42819 -0.42427 -0.40274 -0.39214 -0.35558 -0.35179 -0.32939 -0.32407 -0.30871 -0.30100 -0.28280 -0.27856 -0.26286 -0.25293 -0.21416 -0.01536 -0.01116 0.02030 0.06921 0.08223 0.09516 0.09879 0.10801 0.12457 0.12539 0.13339 0.14063 0.15017 0.17085 0.17709 0.18418 0.19728 0.20623 0.23864 0.26099 0.29810 0.30993 0.32153 0.33527 0.34697 0.35308 0.36823 0.41152 0.43151 0.44024 0.48208 0.51804 0.53012 0.54150 0.54696 0.55655 0.57815 0.58007 0.58285 0.58650 0.58996 0.59769 0.61003 0.62481 0.63609 0.64196 0.64768 0.67386 0.69224 0.71071 0.72106 0.75052 0.75924 0.76248 0.77640 0.78327 0.80926 0.80978 0.81808 0.82528 0.84257 0.84683 0.85231 0.85421 0.87556 0.87747 0.88569 0.90302 0.92041 0.92631 0.94061 0.96391 0.96961 0.98414 0.99600 1.00506 1.03857 1.04910 1.07536 1.08607 1.10132 1.10983 1.14382 1.15003 1.17693 1.18483 1.20551 1.22717 1.25095 1.26049 1.28834 1.29854 1.31525 1.32093 1.32919 1.35335 1.38757 1.39330 1.40630 1.42824 1.44037 1.45534 1.50589 1.53440 1.55023 1.59666 1.63394 1.69704 1.74149 1.74378 1.75214 1.77320 1.77931 1.80140 1.81362 1.82666 1.83576 1.84205 1.85348 1.86911 1.89828 1.91815 1.93022 1.94213 1.95838 1.96117 1.97076 1.99557 1.99816 2.03681 2.04763 2.07231 2.08382 2.09380 2.10231 2.11991 2.14084 2.15562 2.16566 2.17745 2.23820 2.24921 2.26874 2.30152 2.31545 2.32731 2.34210 2.34336 2.36271 2.39976 2.40183 2.40275 2.42282 2.46485 2.48084 2.48276 2.48575 2.49590 2.51038 2.55524 2.57395 2.59019 2.59708 2.61754 2.65238 2.65818 2.66885 2.68422 2.69555 2.71513 2.73826 2.76402 2.76759 2.83348 2.84736 2.86746 2.93399 2.97630 2.99411 3.05464 3.05806 3.08320 3.18192 3.24646 3.25795 3.28619 3.29230 3.35926 3.38377 3.49105 3.50079 3.56431 3.66984 3.78749 3.86923 3.89949 3.97721 4.03411 4.04649 4.07747 4.09673 4.12955 4.15282 4.20140 4.42293 4.42684 4.46599 4.79894 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 S O O N N N N C C C C C C C H H H H H H H H H H 1.122319 -0.574039 -0.619424 -0.626415 -0.667413 -0.609704 -0.616638 -0.182163 -0.094695 -0.097546 0.285183 -0.125648 -0.124951 0.645063 0.288957 0.288960 0.305475 0.306973 0.322265 0.305205 0.125202 0.124648 0.109185 0.109203 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N N N N C C C C C C C 1.122319 -0.574039 -0.619424 -0.626415 -0.089497 0.002744 0.010833 -0.182163 0.030507 0.027102 0.285183 -0.016463 -0.015748 0.645063 0.00000 179.962 -60.611 153.736 -19.451 20.470 156.425 196.294 -63.433 187.874 -6.921 16.671 195.156 -8.7488 0.0022 0.0024 0.0026 6.4690 9.8388 18.5905 35.6039 61.4944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3933 35.5495 61.4894 106.2231 156.4453 180.5193 243.1904 279.7593 282.9083 323.0124 355.3192 371.6128 379.2249 384.6408 406.1875 418.9034 434.9031 466.5151 480.2403 505.6680 531.8492 549.3755 613.5870 632.4366 647.0121 699.0963 713.3133 719.2446 769.2179 827.2169 835.5518 845.9268 961.2618 966.9500 1014.8181 1036.6349 1063.6652 1083.1412 1096.1184 1124.6157 1155.2352 1182.6292 1208.0358 1219.2112 1332.3754 1336.9893 1376.0343 1474.3777 1505.8075 1542.2294 1576.8065 1618.5272 1636.2851 1647.3728 1664.0503 1666.9752 3190.7394 3191.0722 3218.7346 3219.6878 3534.8266 3581.3798 3602.5684 3690.6924 3699.6487 3725.1422 3.9605 5.3892 5.4221 6.1028 6.4953 5.6133 5.5147 1.3055 5.1773 4.3537 3.5403 1.2650 1.5496 3.3278 2.8797 3.1472 1.2040 1.4756 5.2112 3.4040 4.1776 2.9426 4.6550 1.0796 6.9553 6.9605 4.9449 5.9071 7.1425 1.2526 1.9142 4.0557 1.2503 1.3210 4.3768 3.9601 2.1529 1.4411 1.8713 3.3387 1.2005 2.3877 1.2155 8.9683 1.4808 2.9857 4.3590 3.0149 2.5790 2.5341 2.8373 6.3271 1.5672 2.9289 1.3512 1.4166 1.0897 1.0894 1.0926 1.0935 1.0525 1.0478 1.0473 1.1006 1.0999 1.1036 0.0008 0.0040 0.0121 0.0406 0.0937 0.1078 0.1922 0.0602 0.2441 0.2676 0.2634 0.1029 0.1313 0.2901 0.2799 0.3254 0.1342 0.1892 0.7081 0.5128 0.6962 0.5233 1.0326 0.2544 1.7155 2.0043 1.4824 1.8004 2.4900 0.5050 0.7874 1.7100 0.6807 0.7277 2.6557 2.5073 1.4351 0.9961 1.3246 2.4879 0.9439 1.9676 1.0451 7.8545 1.5488 3.1445 4.8629 3.8613 3.4453 3.5512 4.1564 9.7655 2.4723 4.6832 2.2045 2.3193 6.5362 6.5361 6.6694 6.6789 7.7482 7.9180 8.0084 8.8326 8.8703 9.0230 5.1185 13.7296 4.3694 8.7160 3.6998 10.7200 9.6448 90.8235 14.9275 49.9776 212.9694 240.2730 305.4292 17.5486 56.1464 0.1099 53.7487 570.8968 7.0539 167.0131 61.0414 16.4173 94.8857 54.8920 0.4724 256.0947 23.1560 40.3598 204.2496 0.8455 36.1095 41.4906 0.5197 0.2597 48.8683 97.4712 102.0929 3.0862 66.3214 279.4379 34.1139 216.6826 4.4033 374.5522 9.1712 160.3378 11.8851 5.4337 186.7077 91.1347 865.0483 27.4723 484.6503 105.8512 640.9412 244.3182 13.6484 22.4588 8.3129 1.5745 172.3354 82.4977 98.5519 38.8491 181.0469 77.1317 -0.01 0.02 -0.04 0.01 0.08 -0.08 -0.06 -0.03 -0.07 0.03 0.00 0.04 0.01 -0.01 0.02 0.05 -0.01 0.13 -0.02 -0.04 0.02 -0.01 0.00 -0.02 -0.17 -0.14 0.04 0.16 0.14 -0.06 0.01 -0.01 0.01 -0.16 -0.15 0.05 0.17 0.14 -0.04 0.02 -0.02 0.06 0.15 0.08 0.03 -0.07 -0.11 0.10 0.04 -0.04 0.15 0.08 -0.00 0.16 -0.06 -0.05 -0.02 -0.03 -0.06 0.06 -0.29 -0.25 0.07 0.28 0.25 -0.09 -0.29 -0.26 0.10 0.30 0.25 -0.08 -0.06 -0.06 -0.07 -0.11 -0.07 -0.03 -0.02 -0.05 -0.07 -0.10 -0.06 -0.16 0.16 0.04 0.03 -0.05 0.10 0.06 0.09 0.19 0.33 -0.03 -0.05 -0.04 -0.01 -0.01 -0.01 0.02 -0.07 -0.04 0.10 0.01 0.01 0.05 0.02 0.01 0.07 -0.04 -0.02 -0.03 0.08 0.08 0.18 0.04 0.03 0.17 0.08 0.05 -0.06 0.24 0.20 -0.14 0.05 -0.09 0.06 0.17 0.27 0.12 0.31 0.47 -0.04 0.01 -0.01 0.00 -0.11 -0.07 0.07 0.06 0.03 0.11 -0.05 -0.02 0.02 0.07 -0.03 -0.04 0.07 0.00 -0.03 0.08 0.00 0.06 -0.04 -0.12 -0.18 -0.16 0.10 0.06 -0.23 -0.21 0.03 0.01 0.27 0.07 0.12 -0.03 0.03 0.09 -0.00 0.06 0.08 -0.03 -0.07 -0.05 0.05 -0.03 0.02 0.03 -0.00 0.00 0.01 0.04 -0.09 -0.02 -0.18 -0.23 0.09 -0.21 -0.22 0.11 0.05 -0.18 -0.11 0.07 -0.27 -0.40 -0.01 0.08 0.28 0.01 -0.07 0.20 0.04 0.12 -0.01 0.09 0.09 -0.05 -0.07 -0.01 0.06 -0.02 -0.04 0.02 -0.02 -0.01 -0.02 -0.17 -0.14 0.13 0.06 0.10 0.07 -0.05 -0.10 -0.25 -0.12 -0.13 0.06 0.07 0.09 0.28 -0.04 -0.09 -0.16 0.08 0.09 -0.05 0.08 0.10 -0.04 0.09 0.08 -0.05 -0.00 -0.01 0.01 0.05 0.06 -0.01 0.06 0.04 -0.02 -0.01 -0.02 -0.03 -0.14 -0.21 0.05 -0.15 -0.20 0.06 0.06 -0.01 0.25 0.12 0.12 0.39 -0.08 -0.05 -0.15 0.02 0.14 0.35 0.09 0.13 -0.04 0.11 0.09 -0.06 0.03 0.05 -0.00 0.05 0.01 -0.02 0.03 0.05 -0.03 0.17 -0.21 -0.03 0.06 0.25 0.17 0.02 0.08 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