Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 96 96 474 (6D, 7F) 6-31G(d,p) 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] C1[X(C16H19N3O5S)] RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 346.25329999999974 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8127,-.5305,1.047;2.5412,1.9384,-2.1377;5.1164,-1.8059,-.0667;4.3753,-.4801,1.6331;-1.1798,2.444,1.6021;-4.1594,-3.4891,.0834;2.7863,.7498,-.1147;-.1496,1.9689,-.4201;-3.5725,2.8271,.2755;1.8063,1.0059,.9417;1.8293,-1.442,-.2179;3.121,-.6204,-.4284;1.2349,2.1188,.0479;2.2954,1.6814,-.9812;2.0775,-2.8717,.2742;1.0045,-1.4983,-1.5148;4.2478,-.9379,.5072;-1.2582,2.1473,.411;-2.5838,1.9144,-.3056;-3.0064,.4636,-.2012;-3.1874,-.2708,-1.3592;-3.2022,-.0926,1.0502;-3.5775,-1.6066,-1.2626;-3.5921,-1.4285,1.1467;-3.7798,-2.1854,-.0097;-4.2313,-3.7362,1.0083;-.3533,1.7265,-1.3792;-3.5222,2.7807,1.2832;-3.3789,3.7707,-.0281;-4.4977,2.5588,-.0281;2.1172,1.367,1.922;3.4701,-.7819,-1.4483;1.0868,3.1365,.409;2.0799,-2.8855,1.3641;1.2877,-3.5255,-.0957;3.0415,-3.2211,-.0957;.8298,-2.5386,-1.7894;.0486,-.9981,-1.3595;1.5505,-.9981,-2.3146;-2.5188,2.1458,-1.3688;-3.0254,.1951,-2.3312;-3.0518,.5115,1.9449;-3.7243,-2.1982,-2.1662;-3.7501,-1.8809,2.1257; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=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=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 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=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 20 21 21 22 22 23 23 24 24 10 11 14 17 17 18 25 26 10 12 14 13 18 27 19 28 29 30 13 31 12 15 16 17 32 14 33 34 35 36 37 38 39 19 20 40 21 22 23 41 24 42 25 43 25 44 1.8327 1.8613 1.2099 1.3555 1.2221 1.23 1.361 0.96 1.4635 1.4449 1.3637 1.4691 1.397 1.01 1.4657 1.01 1.01 1.01 1.5375 1.09 1.5453 1.5323 1.538 1.4986 1.09 1.5411 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5248 1.5147 1.09 1.3831 1.3834 1.3949 1.09 1.395 1.09 1.3949 1.09 1.3948 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 25 10 10 12 13 13 18 19 19 19 28 28 29 1 1 1 7 7 13 1 1 1 12 12 15 7 7 7 11 11 17 8 8 8 10 10 14 2 2 7 11 11 11 34 34 35 11 11 11 37 37 38 3 3 4 5 5 8 9 9 9 18 18 20 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 6 6 23 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 26 12 14 14 18 27 27 28 29 30 29 30 30 7 13 31 13 31 31 12 15 16 15 16 16 11 17 32 17 32 32 10 14 33 14 33 33 7 13 13 34 35 36 35 36 36 37 38 39 38 39 39 4 12 12 8 19 19 18 20 40 20 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 23 24 24 94.3232 109.4713 118.5381 95.6273 126.387 123.0458 121.134 115.8201 109.4711 109.4715 109.4713 109.4714 109.4709 109.4711 104.9397 116.0223 112.3756 87.4727 121.0774 112.8939 106.7838 109.0965 107.3421 113.8566 110.6636 108.8765 106.319 103.8588 114.6945 115.5201 108.4446 108.1797 117.4881 114.0052 94.1733 85.8144 122.2576 125.4316 132.7899 135.8715 90.9915 109.471 109.4711 109.4713 109.4711 109.4712 109.4716 109.4714 109.4714 109.4711 109.4714 109.4712 109.4709 124.2711 110.6812 125.0475 123.8027 123.1863 113.0044 107.7583 112.3903 107.1405 110.883 111.9713 106.6913 119.168 119.1397 121.6922 119.1483 120.0111 120.8405 119.155 120.0145 120.8305 120.0074 119.9984 119.9943 119.9965 120.009 119.9946 119.9576 120.0418 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 11 11 11 10 10 10 26 26 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 28 28 28 29 29 29 30 30 30 1 1 1 7 7 7 31 31 31 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 7 7 11 11 32 32 8 8 10 10 33 33 5 5 5 8 8 8 9 9 18 18 40 40 19 19 22 22 19 19 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 44 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 11 11 11 25 25 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 13 31 12 15 16 23 24 1 13 31 1 13 31 11 17 32 11 17 32 2 13 2 13 10 14 33 10 14 33 5 19 5 19 18 20 40 18 20 40 18 20 40 8 14 33 8 14 33 8 14 33 7 17 32 7 17 32 7 17 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 4 3 4 3 4 2 7 2 7 2 7 9 20 40 9 20 40 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 6 24 6 24 6 23 6 23 3.7395 98.2981 -129.7007 13.4467 136.9145 -105.2596 178.4625 -1.4896 -23.2182 -139.4966 105.1589 113.8477 -2.4308 -117.7753 33.9645 -88.3527 153.7981 -88.6781 149.0047 31.1555 -171.4404 2.4231 -39.4557 134.4078 73.5811 171.7241 -56.3012 -106.4187 -8.2757 123.699 -0.0006 -179.0918 179.9993 0.9081 -47.4806 74.9822 -168.1374 72.5197 -165.0175 -48.1371 -167.4803 -45.0174 71.8629 11.6872 -103.2574 126.8625 117.0908 2.1462 -127.734 -120.0729 124.9825 -4.8977 -26.8761 87.7279 -150.6929 -147.3418 -32.7378 88.8414 89.643 -155.753 -34.1738 -28.7401 91.2596 -148.7399 90.4188 -149.5815 -29.5811 -145.5955 -25.5958 94.4046 -120.1293 -0.1289 119.8707 123.6976 -116.302 3.6976 -2.1604 117.84 -122.1604 -147.1422 32.7324 96.8507 -83.2746 -24.8707 155.004 52.9334 -120.5975 171.2294 -2.3015 -61.5622 124.9069 34.3411 -89.0451 151.9158 -146.5612 90.0525 -28.9866 118.776 -61.1853 -120.5442 59.4945 1.6277 -178.3336 -179.9555 0.0446 0.0048 -179.9952 179.9657 -0.0344 0.0055 -179.9946 -0.009 179.9906 179.9909 -0.0095 -0.0114 179.9889 179.9887 -0.0111 -179.949 0.0031 0.0513 -179.9965 179.9593 0.0072 -0.041 -179.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 474 A 474 A 857 474 2516.0210891596 44 1.00e+00 60 F Berny optimization. local minimum Step number 53 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00144 0.00201 0.00279 0.00323 0.00377 0.00656 0.00755 0.00832 0.00951 0.01379 0.01628 0.01954 0.02098 0.02129 0.02158 0.02165 0.02192 0.02207 0.02223 0.02250 0.02297 0.02449 0.03461 0.03658 0.04056 0.04295 0.04372 0.04815 0.05258 0.05302 0.05373 0.05419 0.05590 0.05613 0.05705 0.05874 0.05954 0.06106 0.06537 0.06785 0.06946 0.07206 0.07528 0.07974 0.08436 0.09800 0.10972 0.12193 0.13450 0.14502 0.15065 0.15601 0.15730 0.15939 0.15949 0.15995 0.16006 0.16054 0.16078 0.16105 0.16176 0.16243 0.16392 0.16665 0.17104 0.17440 0.20148 0.20597 0.21333 0.21976 0.22090 0.22911 0.23088 0.23394 0.23928 0.24344 0.24997 0.25140 0.25430 0.26071 0.26781 0.27813 0.28025 0.28285 0.30122 0.30948 0.31271 0.32264 0.32551 0.34459 0.34711 0.34794 0.34801 0.34807 0.34812 0.34819 0.34843 0.34851 0.34902 0.34929 0.34951 0.35136 0.35258 0.37179 0.38359 0.39062 0.40589 0.42503 0.43299 0.45816 0.46110 0.46261 0.46334 0.46457 0.46630 0.47831 0.48051 0.49056 0.51455 0.52858 0.55532 0.62806 0.91330 0.92236 0.99957 -7.26261923e-13 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 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0.00263 -3.13809 -3.14038 0.00208 0.00479 3.14146 -3.13436 0.00230 3.14083 -0.00351 -0.00162 3.13723 3.13851 -0.00018 0.00185 -3.13684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.122630e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 20 21 21 22 22 23 23 24 24 10 11 14 17 17 18 25 26 10 12 14 13 18 27 19 28 29 30 13 31 12 15 16 17 32 14 33 34 35 36 37 38 39 19 20 40 21 22 23 41 24 42 25 43 25 44 1.8494 1.8996 1.2131 1.2556 1.2582 1.2348 1.358 0.9682 1.4604 1.4583 1.3804 1.438 1.3424 1.0152 1.5216 1.0383 1.0234 1.0223 1.5629 1.0874 1.5794 1.5328 1.5369 1.564 1.0925 1.5627 1.0909 1.0912 1.0941 1.0939 1.0965 1.0939 1.093 1.5461 1.5117 1.0901 1.4028 1.403 1.3896 1.086 1.3906 1.0862 1.4014 1.0845 1.4022 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 25 10 10 12 13 13 18 19 19 19 28 28 29 1 1 1 7 7 13 1 1 1 12 12 15 7 7 7 11 11 17 8 8 8 10 10 14 2 2 7 11 11 11 34 34 35 11 11 11 37 37 38 3 3 4 5 5 8 9 9 9 18 18 20 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 6 6 23 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 26 12 14 14 18 27 27 28 29 30 29 30 30 7 13 31 13 31 31 12 15 16 15 16 16 11 17 32 17 32 32 10 14 33 14 33 33 7 13 13 34 35 36 35 36 36 37 38 39 38 39 39 4 12 12 8 19 19 18 20 40 20 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 23 24 24 94.0541 109.9194 117.1086 94.7551 130.6254 123.0116 116.867 120.0594 105.763 112.3566 112.0123 107.9537 110.3821 108.2907 104.875 118.5251 109.9622 88.4349 115.2071 117.4832 105.1943 108.2801 109.2181 113.2744 110.5371 110.1387 105.5654 111.5617 108.2843 113.6467 108.6705 108.9315 117.7018 117.0385 108.8769 83.981 113.9286 113.7074 132.8911 135.7141 91.3725 111.2343 110.6547 109.4593 108.7735 108.3315 108.3097 109.5047 111.0454 112.0262 107.9656 107.9745 108.1906 128.8895 114.9337 116.1571 125.1167 119.2942 115.5658 104.0282 111.5835 107.0532 113.0535 110.5307 110.2824 119.758 121.298 118.941 120.8143 119.8965 119.2892 120.6703 120.3186 119.0109 119.7811 121.0019 119.2169 119.8544 120.0836 120.0614 117.3237 122.7381 119.9379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 11 11 11 10 10 10 26 26 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 28 28 28 29 29 29 30 30 30 1 1 1 7 7 7 31 31 31 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 7 7 11 11 32 32 8 8 10 10 33 33 5 5 5 8 8 8 9 9 18 18 40 40 19 19 22 22 19 19 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 11 11 11 25 25 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 13 31 12 15 16 23 24 1 13 31 1 13 31 11 17 32 11 17 32 2 13 2 13 10 14 33 10 14 33 5 19 5 19 18 20 40 18 20 40 18 20 40 8 14 33 8 14 33 8 14 33 7 17 32 7 17 32 7 17 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 4 3 4 3 4 2 7 2 7 2 7 9 20 40 9 20 40 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 6 24 6 24 6 23 6 8.6309 105.0731 -115.7925 12.0033 133.3975 -106.6592 179.8563 0.0183 -31.3595 -150.505 89.6676 109.5885 -9.557 -129.3843 41.3505 -82.551 157.5835 -82.8338 153.2647 33.3992 -168.8809 9.5576 -36.5188 141.9197 147.4055 -114.8356 15.8247 -29.7267 68.0323 -161.3075 1.817 -176.408 178.8611 0.6361 -21.0106 101.1912 -138.0598 96.5328 -141.2654 -20.5164 -141.3062 -19.1043 101.6447 19.7906 -97.6562 149.0451 125.898 8.4512 -104.8475 -116.3247 126.2284 12.9298 -29.3768 93.2001 -145.3464 -147.4525 -24.8756 96.578 88.3969 -149.0263 -27.5727 -56.5766 64.4517 -176.2563 59.691 -179.2807 -59.9887 -175.9415 -54.9132 64.3788 -176.0091 -56.8719 64.2251 68.7143 -172.1485 -51.0515 -57.2167 61.9205 -176.9825 -147.3153 34.1541 93.4756 -85.055 -27.8323 153.6371 51.3185 -127.043 169.4174 -8.9441 -77.0584 104.5801 18.3264 -102.8989 132.9303 -163.3384 75.4363 -48.7345 105.1155 -74.2435 -138.0344 42.6066 -13.7279 166.9131 -179.2653 0.8166 0.1088 -179.8093 179.0412 -1.1006 -0.323 179.5353 0.151 -179.7993 -179.9304 0.1193 0.2747 179.9922 -179.5854 0.132 179.9561 -0.2011 -0.0927 179.75 179.8236 -0.0103 0.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.25329999999974 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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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.019405 -0.525146 -0.658388 -0.647407 -0.559148 -0.564672 -0.408607 -0.497669 -0.507741 -0.054271 -0.118318 -0.006577 -0.051315 0.586104 -0.302546 -0.301855 0.538622 0.655415 -0.162798 0.092740 -0.120773 -0.122229 -0.114994 -0.136122 0.336030 0.350233 0.309919 0.365921 0.381139 0.371599 0.161788 0.118003 0.173427 0.123093 0.111348 0.121296 0.119560 0.117514 0.113995 0.198617 0.125093 0.125922 0.119160 0.124632 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -37.0952 -8.2472 8.2250 38.8808 -194.7370 -141.6126 -143.8297 20.6694 24.2777 -6.8513 -34.6773 18.4472 16.2301 20.6694 24.2777 -6.8513 -921.7114 -55.2475 19.2328 -169.8418 -194.2451 123.7122 -110.7782 -4.3271 17.1577 113.3436 -13286.9221 -2526.8449 -1133.5596 -15.1730 853.4763 402.8739 -162.2252 122.1046 -39.6898 -1829.6502 -1900.5254 -554.0905 -167.5392 -15.0960 -113.2263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1559.7493646 4.314E-9 4.019E-6 -30.0014472,15.6921607,14.3092866,-13.1659161,-15.1366803,-3.0151537 C01 [X(C16H19N3O5S1)] -14.3167616 4.3490579 -3.1798005 0.000000046 -0.000000316 -0.000001287 -0.000000656 -0.000001876 -0.000007481 0.000000738 -0.000001438 -0.000009839 0.000003617 0.000000658 -0.000006949 0.000002713 0.000001247 -0.000001187 0.000001682 0.000003277 0.000012341 0.000001258 -0.000000385 -0.000006128 0.000000579 0.000000073 -0.000001205 -0.000000155 0.000000547 0.000002567 0.000002236 0.000000487 -0.000003523 -0.000001898 -0.000001788 -0.000004170 -0.000000129 -0.000001478 -0.000006999 0.000001886 0.000000504 -0.000003442 0.000000610 -0.000000794 -0.000006292 -0.000002256 -0.000001991 -0.000004006 -0.000004280 -0.000003197 -0.000004235 0.000001753 -0.000000597 -0.000008184 0.000001045 0.000000672 -0.000000081 -0.000000487 0.000000092 0.000002451 0.000000117 0.000000999 0.000004971 -0.000001774 0.000000323 0.000007015 0.000002558 0.000002530 0.000005652 -0.000001178 0.000001183 0.000009410 0.000003121 0.000003220 0.000008048 0.000001300 0.000002659 0.000009984 0.000003443 0.000004303 0.000012494 -0.000000863 -0.000000536 -0.000000233 0.000001525 0.000001142 0.000001476 -0.000001439 -0.000000472 0.000001733 0.000000038 0.000000877 0.000004619 0.000004007 0.000001569 -0.000003405 -0.000001281 -0.000002371 -0.000008551 0.000003744 0.000001314 -0.000003812 -0.000000533 -0.000001038 -0.000003847 -0.000003481 -0.000002333 -0.000002077 -0.000003159 -0.000002845 -0.000005754 -0.000005362 -0.000004085 -0.000005791 -0.000005381 -0.000003407 -0.000002179 -0.000004042 -0.000003106 -0.000004494 -0.000002463 -0.000000943 0.000002266 -0.000003691 -0.000000765 0.000006668 0.000004096 0.000003047 0.000004108 -0.000002679 0.000000611 0.000010964 0.000005078 0.000004425 0.000008387 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1437,-1.5821,.1426;2.4173,2.4058,-.9126;5.7684,-1.3307,.5913;4.109,-1.2206,2.1333;-1.48,3.0042,.8304;-5.8028,-2.6226,1.319;2.7218,.5005,.4779;-.446,1.158,-.0393;-3.5259,2.977,-.7443;1.5179,-.0445,1.0997;2.7746,-1.5351,-.8302;3.6626,-.4537,-.0976;.7735,1.2745,.7139;2.0781,1.5817,-.0895;3.3887,-2.9393,-.8074;2.488,-1.1064,-2.2779;4.6109,-1.054,.9916;-1.4706,2.0156,.0906;-2.7312,1.6794,-.7389;-3.5345,.5377,-.1588;-4.0697,-.4403,-1.0103;-3.7704,.4396,1.2208;-4.8242,-1.4908,-.5021;-4.5279,-.6054,1.7383;-5.0584,-1.5763,.8769;-5.8951,-2.5781,2.2818;-.5277,.3582,-.6592;-3.1802,3.5228,.0684;-3.3615,3.5306,-1.5892;-4.5312,2.811,-.6601;1.6085,-.2785,2.1577;4.2658,.0678,-.8444;.6063,1.9501,1.5539;3.5337,-3.2907,.2155;2.7465,-3.65,-1.3361;4.3624,-2.9194,-1.3056;3.4151,-1.1464,-2.862;1.7628,-1.776,-2.7497;2.0977,-.087,-2.3339;-2.4623,1.465,-1.7733;-3.8941,-.3812,-2.0804;-3.3604,1.1803,1.9012;-5.2367,-2.2503,-1.1573;-4.7045,-.6722,2.808; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 126 C1[X(C16H19N3O5S)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1437,-1.5821,.1426;2.4173,2.4058,-.9126;5.7684,-1.3307,.5913;4.109,-1.2206,2.1333;-1.48,3.0042,.8304;-5.8028,-2.6226,1.319;2.7218,.5005,.4779;-.446,1.158,-.0393;-3.5259,2.977,-.7443;1.5179,-.0445,1.0997;2.7746,-1.5351,-.8302;3.6626,-.4537,-.0976;.7735,1.2745,.7139;2.0781,1.5817,-.0895;3.3887,-2.9393,-.8074;2.488,-1.1064,-2.2779;4.6109,-1.054,.9916;-1.4706,2.0156,.0906;-2.7312,1.6794,-.7389;-3.5345,.5377,-.1588;-4.0697,-.4403,-1.0103;-3.7704,.4396,1.2208;-4.8242,-1.4908,-.5021;-4.5279,-.6054,1.7383;-5.0584,-1.5763,.8769;-5.8951,-2.5781,2.2818;-.5277,.3582,-.6592;-3.1802,3.5228,.0684;-3.3615,3.5306,-1.5892;-4.5312,2.811,-.6601;1.6085,-.2785,2.1577;4.2658,.0678,-.8444;.6063,1.9501,1.5539;3.5337,-3.2907,.2155;2.7465,-3.65,-1.3361;4.3624,-2.9194,-1.3056;3.4151,-1.1464,-2.862;1.7628,-1.776,-2.7497;2.0977,-.087,-2.3339;-2.4623,1.465,-1.7733;-3.8941,-.3812,-2.0804;-3.3604,1.1803,1.9012;-5.2367,-2.2503,-1.1573;-4.7045,-.6722,2.808; remark line goes here 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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 20 21 21 22 22 23 23 24 24 10 11 14 17 17 18 25 26 10 12 14 13 18 27 19 28 29 30 13 31 12 15 16 17 32 14 33 34 35 36 37 38 39 19 20 40 21 22 23 41 24 42 25 43 25 44 1.8494 1.8996 1.2131 1.2556 1.2582 1.2348 1.358 0.9682 1.4604 1.4583 1.3804 1.438 1.3424 1.0152 1.5216 1.0383 1.0234 1.0223 1.5629 1.0874 1.5794 1.5328 1.5369 1.564 1.0925 1.5627 1.0909 1.0912 1.0941 1.0939 1.0965 1.0939 1.093 1.5461 1.5117 1.0901 1.4028 1.403 1.3896 1.086 1.3906 1.0862 1.4014 1.0845 1.4022 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 25 10 10 12 13 13 18 19 19 19 28 28 29 1 1 1 7 7 13 1 1 1 12 12 15 7 7 7 11 11 17 8 8 8 10 10 14 2 2 7 11 11 11 34 34 35 11 11 11 37 37 38 3 3 4 5 5 8 9 9 9 18 18 20 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 6 6 23 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 26 12 14 14 18 27 27 28 29 30 29 30 30 7 13 31 13 31 31 12 15 16 15 16 16 11 17 32 17 32 32 10 14 33 14 33 33 7 13 13 34 35 36 35 36 36 37 38 39 38 39 39 4 12 12 8 19 19 18 20 40 20 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 23 24 24 94.0541 109.9194 117.1086 94.7551 130.6254 123.0116 116.867 120.0594 105.763 112.3566 112.0123 107.9537 110.3821 108.2907 104.875 118.5251 109.9622 88.4349 115.2071 117.4832 105.1943 108.2801 109.2181 113.2744 110.5371 110.1387 105.5654 111.5617 108.2843 113.6467 108.6705 108.9315 117.7018 117.0385 108.8769 83.981 113.9286 113.7074 132.8911 135.7141 91.3725 111.2343 110.6547 109.4593 108.7735 108.3315 108.3097 109.5047 111.0454 112.0262 107.9656 107.9745 108.1906 128.8895 114.9337 116.1571 125.1167 119.2942 115.5658 104.0282 111.5835 107.0532 113.0535 110.5307 110.2824 119.758 121.298 118.941 120.8143 119.8965 119.2892 120.6703 120.3186 119.0109 119.7811 121.0019 119.2169 119.8544 120.0836 120.0614 117.3237 122.7381 119.9379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 11 11 11 10 10 10 26 26 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 28 28 28 29 29 29 30 30 30 1 1 1 7 7 7 31 31 31 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 7 7 11 11 32 32 8 8 10 10 33 33 5 5 5 8 8 8 9 9 18 18 40 40 19 19 22 22 19 19 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 44 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 11 11 11 25 25 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 13 31 12 15 16 23 24 1 13 31 1 13 31 11 17 32 11 17 32 2 13 2 13 10 14 33 10 14 33 5 19 5 19 18 20 40 18 20 40 18 20 40 8 14 33 8 14 33 8 14 33 7 17 32 7 17 32 7 17 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 4 3 4 3 4 2 7 2 7 2 7 9 20 40 9 20 40 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 6 24 6 24 6 23 6 23 8.6309 105.0731 -115.7925 12.0033 133.3975 -106.6592 179.8563 0.0183 -31.3595 -150.505 89.6676 109.5885 -9.557 -129.3843 41.3505 -82.551 157.5835 -82.8338 153.2647 33.3992 -168.8809 9.5576 -36.5188 141.9197 147.4055 -114.8356 15.8247 -29.7267 68.0323 -161.3075 1.817 -176.408 178.8611 0.6361 -21.0106 101.1912 -138.0598 96.5328 -141.2654 -20.5164 -141.3062 -19.1043 101.6447 19.7906 -97.6562 149.0451 125.898 8.4512 -104.8475 -116.3247 126.2284 12.9298 -29.3768 93.2001 -145.3464 -147.4525 -24.8756 96.578 88.3969 -149.0263 -27.5727 -56.5766 64.4517 -176.2563 59.691 -179.2807 -59.9887 -175.9415 -54.9132 64.3788 -176.0091 -56.8719 64.2251 68.7143 -172.1485 -51.0515 -57.2167 61.9205 -176.9825 -147.3153 34.1541 93.4756 -85.055 -27.8323 153.6371 51.3185 -127.043 169.4174 -8.9441 -77.0584 104.5801 18.3264 -102.8989 132.9303 -163.3384 75.4363 -48.7345 105.1155 -74.2435 -138.0344 42.6066 -13.7279 166.9131 -179.2653 0.8166 0.1088 -179.8093 179.0412 -1.1006 -0.323 179.5353 0.151 -179.7993 -179.9304 0.1193 0.2747 179.9922 -179.5854 0.132 179.9561 -0.2011 -0.0927 179.75 179.8236 -0.0103 0.1061 -179.7278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00146 0.00179 0.00280 0.00314 0.00413 0.00464 0.00599 0.00639 0.00759 0.00777 0.01305 0.01441 0.01461 0.01676 0.01777 0.01999 0.02021 0.02205 0.02327 0.02438 0.02825 0.02885 0.03205 0.03427 0.03545 0.03778 0.03855 0.04196 0.04517 0.04555 0.04597 0.04648 0.04656 0.04738 0.04761 0.05018 0.05186 0.05459 0.05549 0.05779 0.05964 0.06128 0.06475 0.07349 0.07703 0.07942 0.09819 0.10271 0.10927 0.11613 0.11951 0.12122 0.12166 0.12290 0.12395 0.12618 0.12886 0.13475 0.13607 0.13947 0.14162 0.14708 0.15307 0.15841 0.16129 0.16147 0.16624 0.16876 0.17074 0.17269 0.17507 0.18091 0.18313 0.18824 0.19320 0.19772 0.20357 0.20811 0.22038 0.22492 0.22668 0.22776 0.23130 0.25568 0.26632 0.27377 0.28897 0.29505 0.30621 0.31507 0.32114 0.33458 0.33768 0.33897 0.33928 0.34152 0.34283 0.34618 0.34710 0.34754 0.34998 0.35038 0.35457 0.35857 0.36124 0.36199 0.36489 0.36618 0.38569 0.38840 0.40425 0.42295 0.43763 0.44039 0.44901 0.45138 0.46429 0.48693 0.51887 0.51981 0.52221 0.58449 0.75840 0.78612 0.84512 Angle between quadratic step and forces= 77.93 degrees. 1 2 0.00001208 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.49494 3.58963 2.29246 2.37273 2.37773 2.33348 2.56626 1.82968 2.75971 2.75577 2.60853 2.71749 2.53681 1.91851 2.87533 1.96206 1.93391 1.93189 2.95344 2.05486 2.98471 2.89650 2.90428 2.95545 2.06448 2.95298 2.06148 2.06204 2.06761 2.06718 2.07203 2.06724 2.06541 2.92162 2.85673 2.06006 2.65096 2.65131 2.62601 2.05233 2.62783 2.05253 2.64819 2.04946 2.64979 2.05272 1.64155 1.91846 2.04393 1.65379 2.27984 2.14696 2.03971 2.09543 1.84591 1.96099 1.95498 1.88415 1.92653 1.89003 1.83041 2.06865 1.91920 1.54348 2.01074 2.05047 1.83599 1.88984 1.90621 1.97701 1.92924 1.92228 1.84246 1.94712 1.88992 1.98351 1.89666 1.90121 2.05428 2.04271 1.90026 1.46575 1.98843 1.98457 2.31939 2.36866 1.59475 1.94140 1.93129 1.91042 1.89846 1.89074 1.89036 1.91122 1.93811 1.95523 1.88436 1.88451 1.88828 2.24955 2.00597 2.02732 2.18370 2.08208 2.01700 1.81563 1.94750 1.86843 1.97316 1.92912 1.92479 2.09017 2.11705 2.07591 2.10861 2.09259 2.08199 2.10609 2.09996 2.07713 2.09058 2.11188 2.08073 2.09185 2.09585 2.09547 2.04769 2.14218 2.09331 0.15064 1.83387 -2.02096 0.20950 2.32823 -1.86155 3.13908 0.00032 -0.54733 -2.62681 1.56500 1.91268 -0.16680 -2.25818 0.72170 -1.44079 2.75035 -1.44572 2.67497 0.58293 -2.94753 0.16681 -0.63737 2.47697 2.57271 -2.00426 0.27619 -0.51883 1.18739 -2.81535 0.03171 -3.07890 3.12172 0.01110 -0.36670 1.76612 -2.40960 1.68482 -2.46555 -0.35808 -2.46626 -0.33343 1.77403 0.34541 -1.70442 2.60133 2.19733 0.14750 -1.82993 -2.03025 2.20310 0.22567 -0.51272 1.62665 -2.53677 -2.57353 -0.43416 1.68560 1.54282 -2.60100 -0.48124 -0.98745 1.12489 -3.07625 1.04180 -3.12904 -1.04700 -3.07076 -0.95842 1.12362 -3.07194 -0.99260 1.12094 1.19929 -3.00456 -0.89102 -0.99862 1.08072 -3.08893 -2.57114 0.59610 1.63146 -1.48449 -0.48576 2.68147 0.89568 -2.21732 2.95689 -0.15610 -1.34492 1.82527 0.31986 -1.79592 2.32007 -2.85079 1.31661 -0.85058 1.83461 -1.29579 -2.40915 0.74363 -0.23960 2.91318 -3.12877 0.01425 0.00190 -3.13826 3.12486 -0.01921 -0.00564 3.13348 0.00264 -3.13809 -3.14038 0.00208 0.00480 3.14146 -3.13436 0.00230 3.14083 -0.00351 -0.00162 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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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 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 3.49494 3.58963 2.29246 2.37273 2.37773 2.33348 2.56626 1.82968 2.75971 2.75577 2.60853 2.71749 2.53681 1.91851 2.87533 1.96206 1.93391 1.93189 2.95344 2.05486 2.98471 2.89650 2.90428 2.95545 2.06448 2.95298 2.06148 2.06204 2.06761 2.06718 2.07203 2.06724 2.06541 2.92162 2.85673 2.06006 2.65096 2.65131 2.62601 2.05233 2.62783 2.05253 2.64819 2.04946 2.64979 2.05272 1.64155 1.91846 2.04393 1.65379 2.27984 2.14696 2.03971 2.09543 1.84591 1.96099 1.95498 1.88415 1.92653 1.89003 1.83042 2.06865 1.91920 1.54348 2.01074 2.05047 1.83599 1.88984 1.90622 1.97701 1.92924 1.92228 1.84246 1.94712 1.88992 1.98351 1.89666 1.90121 2.05428 2.04271 1.90026 1.46575 1.98843 1.98457 2.31939 2.36866 1.59475 1.94140 1.93129 1.91042 1.89846 1.89074 1.89036 1.91122 1.93811 1.95523 1.88436 1.88451 1.88828 2.24955 2.00597 2.02732 2.18370 2.08208 2.01700 1.81563 1.94750 1.86843 1.97315 1.92912 1.92479 2.09017 2.11705 2.07591 2.10861 2.09259 2.08199 2.10609 2.09996 2.07713 2.09058 2.11188 2.08073 2.09185 2.09585 2.09547 2.04769 2.14218 2.09331 0.15063 1.83387 -2.02096 0.20950 2.32823 -1.86155 3.13909 0.00032 -0.54732 -2.62680 1.56500 1.91268 -0.16680 -2.25818 0.72170 -1.44079 2.75035 -1.44572 2.67498 0.58293 -2.94753 0.16681 -0.63738 2.47696 2.57272 -2.00425 0.27620 -0.51882 1.18739 -2.81534 0.03172 -3.07890 3.12172 0.01111 -0.36671 1.76611 -2.40960 1.68481 -2.46555 -0.35808 -2.46626 -0.33344 1.77403 0.34541 -1.70442 2.60133 2.19733 0.14750 -1.82993 -2.03025 2.20310 0.22567 -0.51272 1.62665 -2.53677 -2.57353 -0.43416 1.68560 1.54282 -2.60100 -0.48124 -0.98745 1.12489 -3.07625 1.04180 -3.12904 -1.04700 -3.07076 -0.95842 1.12362 -3.07194 -0.99260 1.12094 1.19929 -3.00456 -0.89102 -0.99862 1.08072 -3.08893 -2.57113 0.59610 1.63146 -1.48449 -0.48576 2.68148 0.89568 -2.21732 2.95689 -0.15610 -1.34492 1.82527 0.31986 -1.79592 2.32008 -2.85079 1.31662 -0.85057 1.83461 -1.29579 -2.40915 0.74363 -0.23960 2.91318 -3.12877 0.01425 0.00190 -3.13826 3.12486 -0.01921 -0.00564 3.13348 0.00263 -3.13809 -3.14038 0.00208 0.00480 3.14146 -3.13436 0.00230 3.14083 -0.00351 -0.00162 3.13723 3.13851 -0.00018 0.00185 -3.13684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000039 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.300898e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 20 20 21 21 22 22 23 23 24 24 10 11 14 17 17 18 25 26 10 12 14 13 18 27 19 28 29 30 13 31 12 15 16 17 32 14 33 34 35 36 37 38 39 19 20 40 21 22 23 41 24 42 25 43 25 44 1.8494 1.8996 1.2131 1.2556 1.2582 1.2348 1.358 0.9682 1.4604 1.4583 1.3804 1.438 1.3424 1.0152 1.5216 1.0383 1.0234 1.0223 1.5629 1.0874 1.5794 1.5328 1.5369 1.564 1.0925 1.5627 1.0909 1.0912 1.0941 1.0939 1.0965 1.0939 1.093 1.5461 1.5117 1.0901 1.4028 1.403 1.3896 1.086 1.3906 1.0862 1.4014 1.0845 1.4022 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 25 10 10 12 13 13 18 19 19 19 28 28 29 1 1 1 7 7 13 1 1 1 12 12 15 7 7 7 11 11 17 8 8 8 10 10 14 2 2 7 11 11 11 34 34 35 11 11 11 37 37 38 3 3 4 5 5 8 9 9 9 18 18 20 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 6 6 23 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 26 12 14 14 18 27 27 28 29 30 29 30 30 7 13 31 13 31 31 12 15 16 15 16 16 11 17 32 17 32 32 10 14 33 14 33 33 7 13 13 34 35 36 35 36 36 37 38 39 38 39 39 4 12 12 8 19 19 18 20 40 20 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 23 24 24 94.0541 109.9194 117.1086 94.7551 130.6254 123.0116 116.867 120.0594 105.763 112.3566 112.0123 107.9537 110.3821 108.2907 104.875 118.5251 109.9622 88.4349 115.2071 117.4832 105.1943 108.2801 109.2181 113.2744 110.5371 110.1387 105.5654 111.5617 108.2843 113.6467 108.6705 108.9315 117.7018 117.0385 108.8769 83.981 113.9286 113.7074 132.8911 135.7141 91.3725 111.2343 110.6547 109.4593 108.7735 108.3315 108.3097 109.5047 111.0454 112.0262 107.9656 107.9745 108.1906 128.8895 114.9337 116.1571 125.1167 119.2942 115.5658 104.0282 111.5835 107.0532 113.0535 110.5307 110.2824 119.758 121.298 118.941 120.8143 119.8965 119.2892 120.6703 120.3186 119.0109 119.7811 121.0019 119.2169 119.8544 120.0836 120.0614 117.3237 122.7381 119.9379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 11 11 11 10 10 10 26 26 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 28 28 28 29 29 29 30 30 30 1 1 1 7 7 7 31 31 31 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 7 7 11 11 32 32 8 8 10 10 33 33 5 5 5 8 8 8 9 9 18 18 40 40 19 19 22 22 19 19 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 11 11 11 25 25 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 13 31 12 15 16 23 24 1 13 31 1 13 31 11 17 32 11 17 32 2 13 2 13 10 14 33 10 14 33 5 19 5 19 18 20 40 18 20 40 18 20 40 8 14 33 8 14 33 8 14 33 7 17 32 7 17 32 7 17 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 4 3 4 3 4 2 7 2 7 2 7 9 20 40 9 20 40 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 6 24 6 24 6 23 6 8.6309 105.0731 -115.7925 12.0033 133.3975 -106.6592 179.8563 0.0183 -31.3595 -150.505 89.6676 109.5885 -9.557 -129.3843 41.3505 -82.551 157.5835 -82.8338 153.2647 33.3992 -168.8809 9.5576 -36.5188 141.9197 147.4055 -114.8356 15.8247 -29.7267 68.0323 -161.3075 1.817 -176.408 178.8611 0.6361 -21.0106 101.1912 -138.0598 96.5328 -141.2654 -20.5164 -141.3062 -19.1043 101.6447 19.7906 -97.6562 149.0451 125.898 8.4512 -104.8475 -116.3247 126.2284 12.9298 -29.3768 93.2001 -145.3464 -147.4525 -24.8756 96.578 88.3969 -149.0263 -27.5727 -56.5766 64.4517 -176.2563 59.691 -179.2807 -59.9887 -175.9415 -54.9132 64.3788 -176.0091 -56.8719 64.2251 68.7143 -172.1485 -51.0515 -57.2167 61.9205 -176.9825 -147.3153 34.1541 93.4756 -85.055 -27.8323 153.6371 51.3185 -127.043 169.4174 -8.9441 -77.0584 104.5801 18.3264 -102.8989 132.9303 -163.3384 75.4363 -48.7345 105.1155 -74.2435 -138.0344 42.6066 -13.7279 166.9131 -179.2653 0.8166 0.1088 -179.8093 179.0412 -1.1006 -0.323 179.5353 0.151 -179.7993 -179.9304 0.1193 0.2747 179.9922 -179.5854 0.132 179.9561 -0.2011 -0.0927 179.75 179.8236 -0.0103 0.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 474 A 474 A 474 857 474 96 96 2403.9232402979 44 44 44 1.00e+00 60 F 0.000000 4.317263 0.000000 4.653127 5.239526 0.000000 3.589715 5.028878 2.267908 0.000000 5.328378 4.311036 8.449089 7.126194 0.000000 7.121832 9.891102 11.665735 10.043458 7.112394 0.000000 2.634353 2.378343 3.556369 2.761608 4.903842 9.117483 0.000000 3.173124 3.243127 6.723785 5.579000 2.287794 6.695760 3.276349 0.000000 6.586182 5.972994 10.330717 9.175590 2.581936 6.387171 6.830861 3.645785 0.000000 1.849441 3.295719 4.469775 3.027374 4.284213 7.764508 1.460373 2.569076 6.161972 0.000000 1.899551 3.957871 3.320349 3.265174 6.439289 8.909177 2.420198 4.272067 7.750035 2.743259 0.000000 2.770488 3.223545 2.382885 2.400853 6.266070 9.813429 1.458290 4.413717 7.991360 2.490014 1.579440 0.000000 2.936618 2.574420 5.634796 4.400612 2.843167 7.668120 2.109656 1.438032 4.848685 1.562893 3.779217 3.462912 0.000000 3.307092 1.213118 4.750150 4.113164 3.940741 9.042555 1.380374 2.559858 5.812094 2.091014 3.278457 2.579418 1.562652 0.000000 2.790010 5.433613 3.194759 3.481395 7.855668 9.439548 3.732106 5.664144 9.100445 3.939099 1.532764 2.599456 5.187438 4.761570 0.000000 2.809305 3.768832 4.363928 4.701007 6.504080 9.163671 3.198644 4.329756 7.429157 3.671060 1.536877 2.561203 4.190347 3.490427 2.516634 0.000000 3.608452 4.517475 1.255596 1.258240 7.320762 10.536236 2.499779 5.614936 9.244982 3.255327 2.630996 1.563955 4.497174 3.811921 2.878267 3.898638 0.000000 4.447564 4.034152 7.990648 6.765823 1.234826 6.464451 4.474518 1.342420 2.417822 3.767379 5.610419 5.699261 2.444069 3.579615 6.997824 5.570141 6.871544 0.000000 5.141036 5.202407 9.114455 7.965399 2.404851 5.672446 5.710143 2.446157 1.521557 4.940396 6.376204 6.770663 3.815431 4.853933 7.667518 6.113034 8.023266 1.546054 0.000000 5.144980 6.283465 9.518256 8.171170 3.359041 4.161299 6.288711 3.152484 2.508521 5.239275 6.674785 7.265299 4.456809 5.709287 7.774406 6.592724 8.378824 2.550688 1.511715 0.000000 5.460130 7.084543 10.007269 8.796667 4.686068 3.631995 7.015970 4.077839 3.470422 5.985839 6.933694 7.785964 5.419365 6.536940 7.868560 6.712201 8.929557 3.741460 2.521578 1.402830 0.000000 5.422066 6.834101 9.722053 8.103912 3.460600 3.676559 6.534821 3.627094 3.218609 5.311841 7.137462 7.601643 4.647661 6.101317 8.172100 7.334715 8.516433 3.008339 2.541133 1.403014 2.416864 0.000000 6.003403 8.233557 10.650085 9.317755 5.758895 2.356920 7.865609 5.138057 4.658854 6.699321 7.606078 8.559505 6.360804 7.566545 8.345286 7.534540 9.562630 4.888035 3.806190 2.428208 1.389627 2.793819 0.000000 5.972249 8.020632 10.385302 8.667742 4.810795 2.422804 7.441049 4.788716 4.472225 6.105304 7.796686 8.395063 5.717336 7.194683 8.637130 8.099583 9.180219 4.351056 3.819053 2.427468 2.791379 1.390588 2.427204 0.000000 6.245497 8.657128 10.833344 9.259935 5.812821 1.358009 8.062491 5.439743 5.070402 6.756109 8.017024 8.846792 6.493437 7.863647 8.720586 8.192772 9.684119 5.137362 4.315841 2.804301 2.414404 2.416865 1.401360 1.402210 0.000000 7.423877 10.204913 11.851193 10.096878 7.263820 0.968223 9.326453 7.002844 6.754966 7.922795 9.270228 10.075928 7.859467 9.300520 9.790968 9.655737 10.694134 6.743895 6.104251 4.608435 4.328999 3.840191 3.174821 2.460961 1.917702 0.000000 2.683576 3.595829 6.637537 5.638211 3.182321 6.373720 3.445659 1.015231 3.981758 2.727735 3.810424 4.305008 2.101947 2.934598 5.121890 3.722839 5.578963 2.048926 2.570492 3.053429 3.647792 3.749123 4.680101 4.762141 5.160340 6.788266 0.000000 6.690529 5.791619 10.193522 8.938470 1.934037 6.797629 6.643511 3.616664 1.038279 5.988497 7.864520 7.916063 4.593876 5.607394 9.256197 7.685272 9.083023 2.279328 2.061915 3.014626 4.202492 3.344034 5.307045 4.652671 5.493868 7.035038 4.192887 0.000000 7.031098 5.926004 10.570768 9.604064 3.109880 7.230408 7.103572 4.065897 1.023381 6.619652 7.993092 8.211982 5.243302 5.969602 9.382751 7.496145 9.551840 2.948312 2.132374 3.321618 4.074873 4.197275 5.341872 5.435001 5.919579 7.662921 4.354228 1.667451 0.000000 7.221359 6.964844 11.171365 9.935185 3.401275 5.920898 7.696649 4.450432 1.022312 6.916775 8.502444 8.838050 5.691026 6.746750 9.788315 8.199431 10.061950 3.250134 2.127507 2.532211 3.302417 3.120848 4.314599 4.174211 4.678497 6.289480 4.695047 1.691894 1.658046 0.000000 2.444581 4.157687 4.567803 2.672121 4.698615 7.818262 2.160489 3.333373 6.736648 1.087383 3.444705 3.055463 2.278948 2.954801 4.363506 4.597104 3.312904 4.360793 5.572898 5.699405 6.504179 5.506948 7.065743 6.159419 6.911816 7.849111 3.592199 6.461253 7.297219 7.428360 0.000000 3.666539 2.981249 2.504914 3.248208 6.666449 10.643975 2.078402 4.902812 8.317725 3.367878 2.189266 1.092475 4.010087 2.765509 3.132561 2.567955 2.179016 6.129779 7.181014 7.844479 8.352624 8.305646 9.229028 9.189807 9.623255 10.955286 4.805889 8.259198 8.409622 9.216589 4.024101 0.000000 3.841530 3.093753 6.191704 4.759986 2.446880 7.876586 2.781085 2.067136 4.838565 2.239579 4.746798 4.224472 1.090887 2.236673 6.101109 5.250311 5.037600 2.541455 4.058241 4.698350 5.844136 4.641996 6.749654 5.738001 6.706953 7.956341 2.952656 4.360986 5.302863 5.660078 2.517089 4.763090 0.000000 2.938758 5.913384 2.996041 2.879956 8.070975 9.425179 3.885963 5.974400 9.489083 3.922103 2.179809 2.857129 5.357966 5.094305 1.091183 3.475875 2.601060 7.294825 8.053697 8.047144 8.212131 8.262910 8.579616 8.632440 8.786436 9.678866 5.529415 9.566743 9.865610 10.150779 4.068349 3.596967 6.150341 0.000000 3.005243 6.079455 4.269147 4.449171 8.175291 9.010849 4.529639 5.915280 9.143853 4.521310 2.174762 3.548208 5.687342 5.419563 1.094130 2.724664 3.953934 7.205404 7.665831 7.640314 7.541170 8.107569 7.916678 8.463948 8.373443 9.429531 5.219606 9.410024 9.430416 9.755257 4.986827 4.046197 6.655361 1.776587 0.000000 3.774250 5.682833 2.845845 3.843948 8.589771 10.502693 4.191383 6.430286 9.864422 4.705426 2.159429 2.833513 5.877656 5.191975 1.093905 2.783124 2.969602 7.766989 8.472846 8.696405 8.793919 9.154628 9.331668 9.677623 9.763115 10.872074 5.922261 10.014032 10.066810 10.599427 5.152855 3.024059 6.782073 1.771482 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3.756535 3.769404 1.771008 1.771381 0.000000 5.094975 5.043409 9.008342 8.102750 3.180177 6.117962 5.733453 2.677021 2.115750 5.135599 6.108587 6.633449 4.085653 4.843919 7.386757 5.600977 8.001201 2.181939 1.090137 2.148538 2.606931 3.424502 3.991400 4.570004 4.797181 6.676475 2.491701 2.853486 2.260418 2.707636 5.921471 6.934106 4.552142 7.907134 7.313342 8.125053 6.522805 5.413727 4.849364 0.000000 5.635949 6.997460 10.069895 9.083428 5.075570 4.496967 7.147867 4.292401 3.632839 6.286200 6.882349 7.812817 5.686430 6.594206 7.823298 6.426172 9.067790 4.041161 2.719918 2.160136 1.086044 3.403897 2.141777 3.877411 3.395475 5.278195 3.728116 4.513105 3.978309 3.551413 6.946270 8.265188 6.236713 8.301119 7.438876 8.672493 7.390563 5.864692 6.004425 2.356404 0.000000 5.568725 6.542237 9.557960 7.849137 2.830058 4.556978 6.283331 3.501394 3.202202 5.093172 7.243748 7.482403 4.301992 5.805234 8.358065 7.542994 8.328290 2.747211 2.759529 2.164881 3.406744 1.086150 3.879900 2.139734 3.395820 4.549260 3.905811 2.979776 4.207900 3.254234 5.184966 8.181341 4.055568 8.388051 8.432423 9.312963 8.602765 7.524447 7.023754 3.793377 4.309975 0.000000 6.545721 8.962304 11.181007 9.961419 6.758257 2.567281 8.577771 5.984801 5.515575 7.455534 8.049869 9.140472 7.214419 8.326520 8.659977 7.888921 10.150099 5.825694 4.679260 3.415798 2.158648 3.878245 1.084527 3.404764 2.150280 3.516833 5.406192 6.249852 6.092783 5.134325 7.857114 9.786177 7.689919 8.937966 8.106972 9.623519 8.886964 7.194065 7.736854 4.677649 2.479607 4.964263 0.000000 6.491085 8.604477 10.725101 8.856227 5.274912 2.688366 7.871067 5.439851 5.227286 6.483143 8.361709 8.859888 6.179228 7.712265 9.149339 8.819667 9.498501 5.006655 4.690910 3.410979 3.877627 2.151284 3.411988 1.086251 2.161507 2.308065 5.525279 5.237107 6.229160 4.918376 6.358615 9.713575 6.054224 9.024711 9.030965 10.206823 9.914674 8.598396 8.547068 5.530268 4.963657 2.461864 4.300840 0.000000 C16H19N3O5S C1 1 C1 1 C1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.25329999999974 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0.3518968 0.1071818 0.0936455 1 -1559.74936460 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.63D-14 1.00D-09 XBig12= 2.18D+02 5.70D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.63D-14 1.00D-09 XBig12= 3.66D+01 1.29D+00. 132 vectors produced by pass 2 Test12= 3.63D-14 1.00D-09 XBig12= 3.20D-01 6.06D-02. 132 vectors produced by pass 3 Test12= 3.63D-14 1.00D-09 XBig12= 1.35D-03 3.08D-03. 132 vectors produced by pass 4 Test12= 3.63D-14 1.00D-09 XBig12= 2.37D-06 1.33D-04. 103 vectors produced by pass 5 Test12= 3.63D-14 1.00D-09 XBig12= 2.71D-09 4.25D-06. 26 vectors produced by pass 6 Test12= 3.63D-14 1.00D-09 XBig12= 2.55D-12 1.39D-07. 3 vectors produced by pass 7 Test12= 3.63D-14 1.00D-09 XBig12= 2.77D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 792 with 135 vectors. Isotropic polarizability for W= 0.000000 278.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT33701.100S 2021-10-17T11:38:31.000 -88.87663 -19.19127 -19.16048 -19.14318 -19.06132 -19.06002 -14.46824 -14.39690 -14.37044 -10.32981 -10.30197 -10.28758 -10.26867 -10.25923 -10.25367 -10.24725 -10.23865 -10.22026 -10.21903 -10.21367 -10.21271 -10.20444 -10.20096 -10.18067 -10.17724 -7.93782 -5.90267 -5.89934 -5.89279 -1.08075 -1.07305 -1.05653 -1.01179 -0.99777 -0.98259 -0.95466 -0.90658 -0.87426 -0.82858 -0.80482 -0.77683 -0.76638 -0.73445 -0.72503 -0.69008 -0.68272 -0.64338 -0.63324 -0.62607 -0.61920 -0.59838 -0.59176 -0.57477 -0.55830 -0.54688 -0.52323 -0.51424 -0.51279 -0.50357 -0.50042 -0.48274 -0.47487 -0.46696 -0.45708 -0.45062 -0.44364 -0.43729 -0.43510 -0.42612 -0.42223 -0.41898 -0.40925 -0.40048 -0.39728 -0.39079 -0.38426 -0.38289 -0.38000 -0.37438 -0.36087 -0.35512 -0.35419 -0.35278 -0.34679 -0.33898 -0.31469 -0.30674 -0.30325 -0.27094 -0.26777 -0.26261 -0.24043 -0.23660 -0.22100 -0.20672 -0.20351 -0.02770 -0.02337 -0.01065 0.00142 0.01004 0.04391 0.05050 0.07568 0.07700 0.08084 0.08660 0.09559 0.10160 0.11476 0.11995 0.12411 0.13559 0.13948 0.14270 0.14982 0.15302 0.15723 0.15972 0.16293 0.17493 0.17635 0.17756 0.18501 0.19141 0.19687 0.20444 0.20642 0.22407 0.23321 0.24252 0.25338 0.26044 0.26971 0.27695 0.28965 0.29327 0.31209 0.31759 0.32800 0.33083 0.34141 0.35701 0.36654 0.37201 0.38590 0.39318 0.41037 0.43532 0.45366 0.46506 0.48004 0.49047 0.49420 0.50343 0.51521 0.51641 0.51812 0.52479 0.52863 0.53704 0.54258 0.54587 0.56120 0.56514 0.57370 0.58041 0.58913 0.59331 0.59435 0.59770 0.60062 0.60205 0.61685 0.62619 0.63170 0.63992 0.65009 0.65678 0.66733 0.67183 0.68128 0.68909 0.69883 0.70734 0.71618 0.71826 0.72809 0.72929 0.73428 0.73880 0.75321 0.75657 0.76331 0.77468 0.78140 0.79255 0.79800 0.80163 0.80454 0.81070 0.81787 0.82744 0.83063 0.84032 0.84137 0.85157 0.85603 0.86641 0.86768 0.87113 0.87347 0.88108 0.88552 0.89107 0.90122 0.90998 0.91022 0.91992 0.92331 0.93487 0.93639 0.94390 0.94957 0.96101 0.96628 0.96900 0.97229 0.97874 0.99380 1.00243 1.00802 1.02348 1.02962 1.04138 1.05347 1.06363 1.07536 1.08083 1.09766 1.10542 1.10929 1.12679 1.12930 1.14612 1.15408 1.15884 1.17776 1.18839 1.19693 1.20962 1.22853 1.24312 1.24705 1.26583 1.28730 1.29570 1.31493 1.32049 1.33170 1.35087 1.36064 1.37485 1.38042 1.38652 1.39405 1.40862 1.41269 1.43968 1.44992 1.46299 1.48080 1.50426 1.50768 1.53257 1.53804 1.55884 1.57466 1.58111 1.58935 1.61199 1.61854 1.63466 1.66102 1.67938 1.69351 1.69788 1.71277 1.72337 1.72535 1.73953 1.75005 1.75478 1.77051 1.77515 1.78790 1.79113 1.79445 1.81327 1.82433 1.82914 1.83876 1.84706 1.85169 1.86555 1.87401 1.88258 1.88391 1.88728 1.89804 1.90095 1.90419 1.90820 1.91021 1.92025 1.92509 1.93323 1.94064 1.94745 1.95637 1.95997 1.97059 1.97993 1.98497 1.98959 2.01008 2.01633 2.03070 2.03375 2.04338 2.05134 2.05510 2.07512 2.09555 2.09849 2.10715 2.11623 2.13081 2.13577 2.14295 2.15107 2.15273 2.16044 2.17405 2.18128 2.19073 2.20161 2.21440 2.23176 2.24105 2.24429 2.25064 2.26257 2.27406 2.28191 2.30663 2.31454 2.33404 2.33813 2.35088 2.36973 2.38796 2.39725 2.39842 2.40607 2.43216 2.43478 2.44992 2.46535 2.46752 2.47621 2.47930 2.49510 2.49588 2.50837 2.51540 2.52217 2.54682 2.55740 2.55914 2.56898 2.57322 2.58635 2.58940 2.59810 2.60701 2.60937 2.62443 2.63401 2.64472 2.64650 2.65572 2.68534 2.69620 2.71206 2.71415 2.71963 2.73262 2.74224 2.74732 2.75383 2.76709 2.77792 2.78750 2.79933 2.80453 2.82846 2.84804 2.85136 2.86729 2.88923 2.89563 2.90272 2.90898 2.92109 2.93192 2.94493 2.94874 2.98051 2.98421 3.03597 3.04563 3.05519 3.06959 3.08342 3.11642 3.14841 3.16109 3.17491 3.20076 3.21559 3.23983 3.24208 3.29331 3.31829 3.32910 3.34337 3.36622 3.40526 3.41328 3.43010 3.43660 3.45090 3.45525 3.47829 3.50345 3.50418 3.52188 3.82722 3.93428 3.96983 4.02874 4.04218 4.13462 4.14288 4.17572 4.20126 4.21436 4.22466 4.29300 4.30799 4.38729 4.41771 4.43190 4.44998 4.48246 4.52205 4.54900 4.58731 4.65734 4.72095 4.79665 4.83115 4.90178 1-A. 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.019406 -0.525145 -0.658387 -0.647408 -0.559148 -0.564672 -0.408609 -0.497669 -0.507741 -0.054270 -0.118317 -0.006577 -0.051315 0.586103 -0.302545 -0.301855 0.538622 0.655415 -0.162798 0.092740 -0.120774 -0.122228 -0.114994 -0.136123 0.336030 0.350233 0.309919 0.365922 0.381139 0.371599 0.161788 0.118003 0.173427 0.123093 0.111348 0.121296 0.119560 0.117514 0.113995 0.198617 0.125094 0.125922 0.119160 0.124632 -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 15 16 17 18 19 20 21 22 23 24 25 S O O O O O N N N C C C C C C C C C C C C C C C C 0.019406 -0.525145 -0.658387 -0.647408 -0.559148 -0.214439 -0.408609 -0.187750 0.610919 0.107517 -0.118317 0.111426 0.122112 0.586103 0.053192 0.049213 0.538622 0.655415 0.035819 0.092740 0.004319 0.003695 0.004166 -0.011491 0.336030 0.00000 278.792 -19.338 294.561 19.795 -0.375 261.707 303.273 -32.939 351.486 29.221 -2.020 327.279 -12.5845 -0.0023 -0.0020 -0.0014 2.5372 7.8214 11.8586 22.8482 28.8939 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0172 22.4566 28.5865 40.4999 42.4007 54.0403 70.7104 89.2882 109.7639 112.7759 129.2169 152.2481 165.1305 195.1446 222.9673 239.8529 250.2736 251.9661 277.5433 286.3482 286.6560 308.8192 326.1880 345.8792 361.3797 385.7869 396.1469 396.8710 422.1682 426.8582 433.2449 462.5945 493.1933 501.4970 526.0828 559.9099 564.7472 576.3568 602.5241 644.7779 651.6798 679.3469 704.5224 726.6343 745.7668 757.8678 767.4939 804.9671 811.6258 830.3902 846.6715 856.0399 875.6628 896.5800 911.8836 922.9229 949.4380 954.7335 959.6225 973.0961 976.1227 991.9449 1007.6048 1027.9740 1036.2488 1096.5350 1106.9356 1122.3384 1138.5761 1142.5496 1158.4742 1175.6731 1194.3161 1196.6622 1201.2917 1206.4817 1215.6182 1222.8572 1267.6580 1271.9183 1288.0354 1299.1313 1316.6756 1317.0152 1344.2931 1355.1612 1375.6849 1385.6306 1393.8284 1395.4490 1411.0660 1430.4995 1467.5788 1482.1863 1486.5374 1492.4477 1503.8060 1511.8709 1556.4431 1572.3659 1632.2003 1638.7814 1663.0842 1672.6797 1717.2201 1743.4858 1836.9195 3040.7881 3054.8572 3108.9194 3112.2510 3125.1165 3135.5562 3137.8774 3142.9230 3150.8617 3164.9484 3189.3202 3194.7752 3202.8785 3218.8515 3249.9068 3477.9898 3538.5877 3556.8118 3804.1385 5.7187 7.1550 5.6696 4.5374 10.0535 6.6241 6.2400 5.2200 6.1822 8.1471 6.3674 5.8244 4.4963 3.4609 2.8956 1.4633 2.7486 2.3313 2.4761 4.4333 2.0922 1.7427 2.7227 4.0764 4.4280 5.6919 1.0972 3.8992 4.1239 3.1737 4.5532 6.2593 6.3448 4.5458 4.5997 3.9024 2.6880 1.6528 3.0532 5.8869 5.0835 3.7135 4.7642 4.5739 6.0299 7.1263 4.8731 4.0808 6.4156 1.2776 1.6967 5.1759 4.8481 4.2590 3.8594 3.4308 1.9957 1.8747 1.8414 1.4081 1.8718 3.0267 3.4239 2.7700 1.3597 1.4372 1.4368 3.0374 1.4130 1.9327 2.4563 2.2504 1.6463 1.5689 1.6652 1.1686 1.7285 2.4262 1.6782 1.6651 1.2671 2.0783 2.5634 1.9871 1.6411 3.8181 1.4584 2.5310 3.4945 2.0447 1.2379 1.2290 1.1862 1.0494 2.7101 1.0457 1.0531 1.0476 2.5834 2.2957 1.0979 5.2904 3.9400 1.1335 11.3139 7.2916 12.8319 1.0380 1.0361 1.0916 1.0938 1.1026 1.1025 1.0855 1.0876 1.1024 1.0889 1.0882 1.0899 1.0954 1.0943 1.0591 1.0630 1.0949 1.0789 1.0661 0.0004 0.0021 0.0027 0.0044 0.0106 0.0114 0.0184 0.0245 0.0439 0.0611 0.0626 0.0795 0.0722 0.0777 0.0848 0.0496 0.1014 0.0872 0.1124 0.2142 0.1013 0.0979 0.1707 0.2873 0.3407 0.4991 0.1015 0.3618 0.4330 0.3407 0.5035 0.7892 0.9093 0.6736 0.7500 0.7208 0.5051 0.3235 0.6531 1.4420 1.2720 1.0097 1.3933 1.4229 1.9759 2.4116 1.6912 1.5579 2.4900 0.5190 0.7166 2.2347 2.1902 2.0172 1.8908 1.7218 1.0599 1.0068 0.9991 0.7856 1.0508 1.7547 2.0481 1.7246 0.8602 1.0181 1.0373 2.2542 1.0793 1.4865 1.9422 1.8327 1.3836 1.3237 1.4159 1.0022 1.5049 2.1376 1.5889 1.5871 1.2386 2.0666 2.6183 2.0307 1.7473 4.1312 1.6261 2.8631 3.9999 2.3459 1.4522 1.4817 1.5053 1.3583 3.5284 1.3723 1.4031 1.4109 3.6873 3.3441 1.7233 8.3711 6.4206 1.8685 19.6568 13.0590 25.5106 5.6547 5.6968 6.2163 6.2419 6.3444 6.3865 6.2975 6.3296 6.4481 6.4262 6.5217 6.5542 6.6209 6.6800 6.5910 7.5763 8.0773 8.0421 9.0898 2.4964 4.4716 2.9548 3.6150 1.6366 1.3930 4.0144 25.2743 13.7696 39.1154 2.8069 19.9378 13.0074 3.8892 7.4529 5.5162 2.5436 4.0601 1.9623 25.9485 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