Gaussian 16 GINC-GECKO GMALLOCI nafcillin opt6-31G** ES64L-G16RevA.03 14-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 (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 392.3000999999997 -1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;7;8;2;3;4;5;6;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2171,1.3192,1.6253;1.9425,-.7338,-2.2392;6.3138,-.2082,.1178;5.3783,1.865,-.0319;-1.0746,-.0053,-2.2441;-1.0929,-2.3036,.1222;3.0975,.7044,-.7686;-.0644,.886,-.3578;2.3341,1.7852,-.1432;3.2793,-.1981,1.4412;3.9681,-.0959,.0618;1.149,1.3695,-1.0302;2.072,.2466,-1.5422;4.2571,-.2713,2.6184;2.3462,-1.4197,1.4926;5.2676,.6504,.0429;-1.09,.2278,-1.0382;-2.2457,-.2233,-.2224;-3.3453,.6084,-.0235;-2.1735,-1.4957,.3197;-4.4214,.1291,.761;-3.2315,-1.967,1.091;-3.4179,1.8985,-.5737;-4.3489,-1.161,1.3111;-5.5382,.9539,.9721;-4.5351,2.7044,-.3537;-5.5933,2.2331,.4177;-1.3287,-3.5528,-.523;-.1214,-3.9458,-1.303;-.2022,1.0142,.6345;2.6204,2.8281,-.2793;4.1497,-1.1049,-.3085;.6134,2.0823,-1.6572;4.4576,-1.3152,2.8598;5.1893,.2246,2.3478;3.8201,.2246,3.4851;2.1466,-1.681,2.5318;1.4081,-1.1817,.9912;2.8226,-2.2622,.9912;-3.185,-2.9669,1.5225;-2.5959,2.2795,-1.1798;-5.171,-1.5419,1.9171;-6.3735,.5964,1.5743;-4.5813,3.7042,-.7853;-6.4647,2.8655,.5876;-1.4561,-4.2839,.2753;-2.1357,-3.3761,-1.234;.6845,-4.2081,-.6176;-.3583,-4.8046,-1.931;.1927,-3.1121,-1.931; g16 Output=mol.log NProcShared=12 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 nafcillin opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 29 29 29 9 10 13 16 16 17 20 28 9 11 13 12 17 30 12 31 11 14 15 16 32 13 33 34 35 36 37 38 39 18 19 20 21 23 22 24 25 24 40 26 41 42 27 43 27 44 45 29 46 47 48 49 50 1.8326 1.8613 1.2099 1.3555 1.2219 1.2283 1.3636 1.4256 1.4636 1.445 1.3637 1.4691 1.3957 1.01 1.5375 1.09 1.5452 1.5321 1.5381 1.4987 1.09 1.5411 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.4848 1.393 1.385 1.4153 1.4044 1.3915 1.4044 1.4043 1.3952 1.09 1.395 1.09 1.09 1.3953 1.09 1.3918 1.09 1.09 1.4901 1.09 1.09 1.09 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 9 20 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 34 34 35 10 10 10 37 37 38 3 3 4 5 5 8 17 17 19 18 18 21 6 6 18 19 19 24 20 20 24 19 19 26 21 21 22 21 21 27 23 23 27 25 25 26 6 6 6 29 29 46 28 28 28 48 48 49 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 10 28 11 13 13 17 30 30 7 12 31 12 31 31 11 14 15 14 15 15 10 16 32 16 32 32 9 13 33 13 33 33 7 12 12 34 35 36 35 36 36 37 38 39 38 39 39 4 11 11 8 18 18 19 20 20 21 23 23 18 22 22 24 25 25 24 40 40 26 41 41 22 42 42 27 43 43 27 44 44 26 45 45 29 46 47 46 47 47 48 49 50 49 50 50 94.3245 116.977 118.535 95.628 126.3808 122.6161 121.3714 116.0125 104.9446 116.0246 112.3676 87.4705 121.0786 112.8977 106.7845 109.0971 107.334 113.8653 110.6587 108.8787 106.3242 103.8498 114.6953 115.5133 108.4391 108.1946 117.4879 114.0127 94.1665 85.8151 122.2619 125.4277 132.7917 135.8678 90.9921 109.4709 109.4714 109.4714 109.4712 109.4712 109.4712 109.4711 109.4711 109.4713 109.471 109.4715 109.4714 124.2696 110.6786 125.0517 123.978 119.4396 116.5754 120.762 116.9751 122.2628 118.4983 122.2312 119.2706 121.9344 118.8245 119.241 119.2725 119.2798 121.4477 120.0458 119.8456 120.1086 120.6841 119.9963 119.3195 120.6795 119.9883 119.3322 120.674 119.9885 119.3375 120.0466 120.0925 119.8609 120.0449 120.1028 119.8523 109.5113 105.9986 105.9988 107.5276 107.5277 120.0 109.4711 109.4712 109.4713 109.4716 109.4711 109.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 10 10 10 9 9 9 28 28 20 20 20 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 30 30 30 12 12 30 30 1 1 1 7 7 7 31 31 31 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 32 32 8 8 9 9 33 33 5 5 8 8 17 17 20 20 17 17 19 19 18 18 23 23 18 18 21 21 6 6 18 18 19 19 25 25 19 19 24 24 20 20 40 40 19 19 41 41 21 21 43 43 23 23 44 44 6 6 6 46 46 46 47 47 47 1 1 1 1 1 1 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 9 9 9 10 10 10 20 20 28 28 28 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 7 12 31 11 14 15 18 22 29 46 47 1 12 31 1 12 31 10 16 32 10 16 32 2 12 2 12 9 13 33 9 13 33 5 18 5 18 8 13 33 8 13 33 8 13 33 7 16 32 7 16 32 7 16 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 19 20 19 20 21 23 21 23 6 22 6 22 24 25 24 25 26 41 26 41 24 40 24 40 22 42 22 42 27 43 27 43 21 42 21 42 27 44 27 44 26 45 26 45 25 45 25 45 48 49 50 48 49 50 48 49 50 3.7389 98.2982 -129.7009 13.4399 136.9189 -105.2568 -120.1022 59.9996 149.3451 -94.9343 33.6242 -23.2066 -139.4872 105.1649 113.8492 -2.4315 -117.7793 33.9477 -88.3596 153.7784 -88.6853 149.0073 31.1454 -171.4279 2.4238 -39.4521 134.3997 -166.4217 -68.2734 63.6958 13.5785 111.7268 -116.304 -0.0016 179.0295 179.9982 -0.9707 11.692 -103.2614 126.861 117.1002 2.1468 -127.7309 -120.0623 124.9842 -4.8934 -26.8636 87.729 -150.6812 -147.3357 -32.7431 88.8466 89.6436 -155.7638 -34.1741 147.8969 -92.1032 27.8971 -92.9374 27.0624 147.0627 31.0497 151.0496 -88.9502 -83.4474 36.5522 156.5523 160.386 -79.6144 40.3857 34.5189 154.5185 -85.4814 -147.144 32.735 96.852 -83.269 -24.8689 155.0101 52.9197 -120.5994 171.217 -2.3022 -61.5702 124.9107 -90.9181 88.9905 90.0045 -90.0869 179.9151 -0.0868 0.0114 -179.9904 0.1848 -179.9174 -179.9081 -0.0102 -0.0077 179.9997 179.9941 0.0015 -179.9969 0.0029 0.0012 -179.999 179.9063 -0.0939 0.0052 -179.9949 0.0031 -179.9972 179.9956 -0.0047 -0.0028 179.9969 -179.9952 0.0045 -0.0019 179.9984 179.9983 -0.0014 -0.0027 179.9975 179.9975 -0.0023 0.0013 -179.9987 -179.9984 0.0016 0.0014 -179.9986 -179.9988 0.0012 69.7673 -170.2324 -50.2325 -44.976 75.0244 -164.9758 -175.4891 -55.4888 64.511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 50 1.00e+00 60 F Berny optimization. local minimum Step number 33 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00209 0.00240 0.00302 0.00326 0.00354 0.00618 0.00703 0.00817 0.01124 0.01392 0.01415 0.01779 0.01857 0.01994 0.02019 0.02070 0.02092 0.02095 0.02100 0.02137 0.02162 0.02168 0.02178 0.02181 0.02185 0.02212 0.02431 0.02544 0.03321 0.03898 0.04276 0.04375 0.04715 0.04903 0.05384 0.05450 0.05483 0.05588 0.05616 0.05782 0.05850 0.05919 0.05992 0.06056 0.06624 0.06826 0.07138 0.07564 0.07850 0.08603 0.09351 0.11107 0.11201 0.12127 0.13655 0.15173 0.15699 0.15791 0.15920 0.15963 0.15980 0.15989 0.15990 0.15996 0.16000 0.16005 0.16012 0.16031 0.16042 0.16077 0.16199 0.16591 0.18007 0.19825 0.20359 0.20968 0.21860 0.22039 0.22432 0.22581 0.22717 0.23300 0.24073 0.24300 0.24458 0.24875 0.24928 0.25034 0.25142 0.25807 0.26641 0.28019 0.28971 0.29294 0.29364 0.31455 0.31729 0.32985 0.33776 0.33872 0.34641 0.34734 0.34776 0.34796 0.34810 0.34812 0.34812 0.34813 0.34814 0.34815 0.34819 0.34824 0.34832 0.34853 0.34859 0.34881 0.34936 0.35040 0.35307 0.35500 0.36605 0.38020 0.39901 0.41303 0.41830 0.43186 0.43962 0.45472 0.45723 0.45787 0.45943 0.46079 0.46535 0.46693 0.46808 0.47534 0.50381 0.55658 0.64062 0.66651 0.91911 0.94184 0.99557 -4.14010853e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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2.08904 2.11360 2.07816 2.09136 2.11962 2.07515 2.08842 2.11049 2.06635 2.10633 2.11367 2.08369 2.08582 2.08459 2.10336 2.09522 1.87219 1.91701 1.90715 1.93426 1.94112 1.89205 1.93429 1.91285 1.93423 1.89081 1.89368 1.89702 0.17975 1.86025 -1.98471 0.17757 2.30144 -1.88807 -3.01042 0.12476 3.10428 -1.07534 0.99808 -0.56720 -2.64894 1.53745 1.89102 -0.19071 -2.28751 0.71856 -1.44278 2.75005 -1.44311 2.67873 0.58838 -2.92679 0.19117 -0.62065 2.49732 2.42178 -2.11671 0.14607 -0.90244 0.84226 3.10504 -0.07766 3.09957 -3.03628 0.14094 0.41007 -1.67762 2.64890 2.25683 0.16914 -1.78753 -1.97284 2.22266 0.26599 -0.48770 1.65132 -2.51469 -2.55802 -0.41901 1.69818 1.56314 -2.58104 -0.46385 -3.07874 -0.99004 1.12126 -1.04241 1.04629 -3.12559 1.12188 -3.07260 -0.96130 -0.99029 1.12195 -3.07223 -3.00056 -0.88832 1.20068 1.08820 -3.08274 -0.99374 -2.55901 0.60906 1.64138 -1.47374 -0.47424 2.69383 0.82884 -2.28760 2.93775 -0.17869 -1.39351 1.77323 -0.76533 2.31904 2.34064 -0.85818 3.08171 -0.08930 -0.00360 3.10858 0.07311 -3.06215 -3.12576 0.02216 -0.01649 3.12445 -3.13038 0.01056 -3.11802 0.03514 -0.00538 -3.13540 3.12774 -0.01312 -0.02048 3.12184 0.01872 -3.12709 -3.12222 0.01516 -0.00761 3.13896 3.13332 -0.00329 -0.00043 -3.13778 3.14044 0.00309 -0.00300 3.13866 3.12693 -0.01459 -0.00089 -3.13916 3.13561 -0.00266 0.00628 -3.13862 -3.13538 0.00290 1.11397 -3.08322 -0.98955 -0.97862 1.10738 -3.08214 -3.08467 -0.99867 1.09499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000051 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.908852e-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 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 29 29 29 9 10 13 16 16 17 20 28 9 11 13 12 17 30 12 31 11 14 15 16 32 13 33 34 35 36 37 38 39 18 19 20 21 23 22 24 25 24 40 26 41 42 27 43 27 44 45 29 46 47 48 49 50 1.8505 1.8984 1.215 1.256 1.2585 1.2349 1.3638 1.44 1.4598 1.4576 1.3824 1.4292 1.3665 1.0105 1.5648 1.0877 1.5798 1.5331 1.537 1.5636 1.0927 1.5609 1.0916 1.0942 1.0912 1.0943 1.0941 1.093 1.0967 1.5067 1.4364 1.3979 1.4352 1.4262 1.4192 1.4172 1.4214 1.3728 1.0821 1.3778 1.0818 1.0864 1.3752 1.0867 1.4155 1.0862 1.0856 1.5167 1.0963 1.0965 1.0935 1.0937 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 9 20 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 34 34 35 10 10 10 37 37 38 3 3 4 5 5 8 17 17 19 18 18 21 6 6 18 19 19 24 20 20 24 19 19 26 21 21 22 21 21 27 23 23 27 25 25 26 6 6 6 29 29 46 28 28 28 48 48 49 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 10 28 11 13 13 17 30 30 7 12 31 12 31 31 11 14 15 14 15 15 10 16 32 16 32 32 9 13 33 13 33 33 7 12 12 34 35 36 35 36 36 37 38 39 38 39 39 4 11 11 8 18 18 19 20 20 21 23 23 18 22 22 24 25 25 24 40 40 26 41 41 22 42 42 27 43 43 27 44 44 26 45 45 29 46 47 46 47 47 48 49 50 49 50 50 94.1587 119.9954 117.0984 94.517 130.7158 122.3007 118.3458 118.5436 104.626 118.6924 109.8191 88.3782 115.0622 117.8145 105.314 108.6537 109.0361 113.3012 110.294 110.0568 105.7711 111.4948 108.3246 113.5154 108.7042 108.8649 119.9141 118.6507 107.7738 83.8288 112.495 112.7585 132.4765 136.1432 91.3633 109.5576 111.2085 110.6571 108.2884 108.3113 108.7388 111.1328 111.6816 109.6408 108.2705 107.9718 108.0184 128.7129 115.0846 116.1816 121.8754 121.8528 116.2392 119.3583 121.0922 119.4691 119.178 123.3381 117.4635 117.2967 121.9349 120.7673 119.017 119.968 121.015 120.1043 120.2025 119.6932 121.1004 119.0699 119.8264 121.4451 118.8971 119.6574 120.9223 118.3933 120.6837 121.1044 119.3867 119.5089 119.4384 120.5138 120.0475 107.2685 109.8366 109.2717 110.825 111.2179 108.4062 110.8269 109.5982 110.8234 108.3354 108.4997 108.6914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 10 10 10 9 9 9 28 28 20 20 20 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 30 30 30 12 12 30 30 1 1 1 7 7 7 31 31 31 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 32 32 8 8 9 9 33 33 5 5 8 8 17 17 20 20 17 17 19 19 18 18 23 23 18 18 21 21 6 6 18 18 19 19 25 25 19 19 24 24 20 20 40 40 19 19 41 41 21 21 43 43 23 23 44 44 6 6 6 46 46 46 47 47 1 1 1 1 1 1 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 9 9 9 10 10 10 20 20 28 28 28 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 7 12 31 11 14 15 18 22 29 46 47 1 12 31 1 12 31 10 16 32 10 16 32 2 12 2 12 9 13 33 9 13 33 5 18 5 18 8 13 33 8 13 33 8 13 33 7 16 32 7 16 32 7 16 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 19 20 19 20 21 23 21 23 6 22 6 22 24 25 24 25 26 41 26 41 24 40 24 40 22 42 22 42 27 43 27 43 21 42 21 42 27 44 27 44 26 45 26 45 25 45 25 45 48 49 50 48 49 50 48 49 10.2988 106.5844 -113.7157 10.174 131.8628 -108.1781 -172.485 7.1475 177.8622 -61.6124 57.1858 -32.4984 -151.773 88.0896 108.3474 -10.9272 -131.0645 41.1706 -82.6653 157.5662 -82.6838 153.4802 33.7117 -167.6929 10.9533 -35.5605 143.0858 138.7578 -121.2783 8.3691 -51.7049 48.259 177.9064 -4.4489 177.5927 -173.9664 8.0752 23.4953 -96.1203 151.7707 129.3068 9.6912 -102.4179 -113.0353 127.3491 15.2401 -27.943 94.6133 -144.081 -146.5637 -24.0074 97.2984 89.5611 -147.8826 -26.5769 -176.3987 -56.725 64.2437 -59.7256 59.9481 -179.0832 64.2791 -176.0471 -55.0785 -56.7393 64.283 -176.0258 -171.9195 -50.8972 68.794 62.3494 -176.6283 -56.937 -146.6203 34.8968 94.044 -84.4389 -27.1717 154.3454 47.4892 -131.0697 168.3209 -10.238 -79.8423 101.5988 -43.8506 132.871 134.1083 -49.1701 176.5693 -5.1163 -0.2061 178.1083 4.1887 -175.4483 -179.0933 1.2697 -0.9448 179.0179 -179.3578 0.605 -178.6494 2.0134 -0.308 -179.6452 179.2067 -0.7516 -1.1734 178.8683 1.0724 -179.169 -178.89 0.8686 -0.4358 179.8493 179.5262 -0.1888 -0.0248 -179.7816 179.9337 0.1769 -0.1721 179.832 179.1601 -0.8358 -0.0511 -179.8606 179.6573 -0.1522 0.3598 -179.8298 -179.6443 0.1661 63.8254 -176.6559 -56.6977 -56.0711 63.4476 -176.5942 -176.7388 -57.22 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 392.3000999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;7;8;2;3;4;5;6;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2171,1.3192,1.6253;1.9425,-.7338,-2.2392;6.3138,-.2082,.1178;5.3783,1.865,-.0319;-1.0746,-.0053,-2.2441;-1.0929,-2.3036,.1222;3.0975,.7044,-.7686;-.0644,.886,-.3578;2.3341,1.7852,-.1432;3.2793,-.1981,1.4412;3.9681,-.0959,.0618;1.149,1.3695,-1.0302;2.072,.2466,-1.5422;4.2571,-.2713,2.6184;2.3462,-1.4197,1.4926;5.2676,.6504,.0429;-1.09,.2278,-1.0382;-2.2457,-.2233,-.2224;-3.3453,.6084,-.0235;-2.1735,-1.4957,.3197;-4.4214,.1291,.761;-3.2315,-1.967,1.091;-3.4179,1.8985,-.5737;-4.3489,-1.161,1.3111;-5.5382,.9539,.9721;-4.5351,2.7044,-.3537;-5.5933,2.2331,.4177;-1.3287,-3.5528,-.523;-.1214,-3.9458,-1.303;-.2022,1.0142,.6345;2.6204,2.8281,-.2793;4.1497,-1.1049,-.3085;.6134,2.0823,-1.6572;4.4576,-1.3152,2.8598;5.1893,.2246,2.3478;3.8201,.2246,3.4851;2.1466,-1.681,2.5318;1.4081,-1.1817,.9912;2.8226,-2.2622,.9912;-3.185,-2.9669,1.5225;-2.5959,2.2795,-1.1798;-5.171,-1.5419,1.9171;-6.3735,.5964,1.5743;-4.5813,3.7042,-.7853;-6.4647,2.8655,.5876;-1.4561,-4.2839,.2753;-2.1357,-3.3761,-1.234;.6845,-4.2081,-.6176;-.3583,-4.8046,-1.931;.1927,-3.1121,-1.931; 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4.58463 4.60179 4.65148 4.72184 4.73739 4.80018 4.91219 4.94398 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 45 46 47 48 49 50 S O O O O O N N C C C C C 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 H H 0.006698 -0.535419 -0.660532 -0.648717 -0.566974 -0.553621 -0.415015 -0.495792 -0.048034 -0.116524 -0.003300 -0.037734 0.576715 -0.301847 -0.306820 0.535889 0.541202 -0.064876 0.065181 0.332699 0.084876 -0.134228 -0.139094 -0.148944 -0.143486 -0.108416 -0.107979 0.046580 -0.350820 0.290384 0.151703 0.112928 0.162579 0.118459 0.120618 0.108824 0.114977 0.118387 0.116329 0.121897 0.107610 0.115602 0.105015 0.102649 0.102602 0.124304 0.123664 0.129082 0.123594 0.127125 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -24.7746 -10.1812 5.0606 27.2589 -309.7405 -172.8564 -191.7388 -25.5079 -4.5306 -5.8687 -84.9619 51.9221 33.0398 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;7;8;2;3;4;5;6;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2567,.75,1.6933;2.1926,-1.1744,-2.1341;6.6258,.5653,.0397;5.1216,2.2602,.0983;-1.444,1.472,-1.9768;-1.4585,-2.0297,-.3638;3.1648,.5086,-.7637;-.1297,.3877,-.4697;2.231,1.3735,-.0489;3.7498,-.3878,1.4103;4.3086,.0038,-.0146;1.1015,.8731,-1.0093;2.1787,-.1611,-1.4639;4.76,-.1616,2.5411;3.274,-1.8494,1.4131;5.4679,1.0518,.0364;-1.3407,.6929,-1.0244;-2.5472,.0626,-.3783;-3.7023,.8712,-.104;-2.586,-1.3077,-.1041;-4.8759,.2521,.4429;-3.7607,-1.911,.4159;-3.74,2.2811,-.3148;-4.8695,-1.1454,.6787;-6.0211,1.0397,.7402;-4.8644,3.0165,-.0098;-6.0218,2.3971,.5197;-1.4829,-3.4656,-.2579;-.1091,-3.9698,-.6564;-.0921,-.3248,.2459;2.4789,2.4324,-.0653;4.6714,-.9005,-.5093;.8608,1.6012,-1.7861;5.6554,-.7633,2.3582;5.0581,.8865,2.6004;4.3352,-.4612,3.504;2.7554,-2.0936,2.345;2.597,-2.0552,.5801;4.138,-2.5185,1.3213;-3.7867,-2.9756,.6076;-2.8716,2.7737,-.7313;-5.7637,-1.6142,1.08;-6.8966,.5442,1.1512;-4.8617,4.0895,-.179;-6.8994,2.9927,.7513;-1.7223,-3.7587,.771;-2.2597,-3.8642,-.9211;.6531,-3.6152,.0429;-.1026,-5.0634,-.6468;.1547,-3.6267,-1.6603; Gaussian 16 GINC-GECKO GMALLOCI nafcillin opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.3000999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;7;8;2;3;4;5;6;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2567,.75,1.6933;2.1926,-1.1744,-2.1341;6.6258,.5653,.0397;5.1216,2.2602,.0983;-1.444,1.472,-1.9768;-1.4585,-2.0297,-.3638;3.1648,.5086,-.7637;-.1297,.3877,-.4697;2.231,1.3735,-.0489;3.7498,-.3878,1.4103;4.3086,.0038,-.0146;1.1015,.8731,-1.0093;2.1787,-.1611,-1.4639;4.76,-.1616,2.5411;3.274,-1.8494,1.4131;5.4679,1.0518,.0364;-1.3407,.6929,-1.0244;-2.5472,.0626,-.3783;-3.7023,.8712,-.104;-2.586,-1.3077,-.1041;-4.8759,.2521,.4429;-3.7607,-1.911,.4159;-3.74,2.2811,-.3148;-4.8695,-1.1454,.6787;-6.0211,1.0397,.7402;-4.8644,3.0165,-.0098;-6.0218,2.3971,.5197;-1.4829,-3.4656,-.2579;-.1091,-3.9698,-.6564;-.0921,-.3248,.2459;2.4789,2.4324,-.0653;4.6714,-.9005,-.5093;.8608,1.6012,-1.7861;5.6554,-.7633,2.3582;5.0581,.8865,2.6004;4.3352,-.4612,3.504;2.7554,-2.0936,2.345;2.597,-2.0552,.5801;4.138,-2.5185,1.3213;-3.7867,-2.9756,.6076;-2.8716,2.7737,-.7313;-5.7637,-1.6142,1.08;-6.8966,.5442,1.1512;-4.8617,4.0895,-.179;-6.8994,2.9927,.7513;-1.7223,-3.7587,.771;-2.2597,-3.8642,-.9211;.6531,-3.6152,.0429;-.1026,-5.0634,-.6468;.1547,-3.6267,-1.6603; nafcillin opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 29 29 29 9 10 13 16 16 17 20 28 9 11 13 12 17 30 12 31 11 14 15 16 32 13 33 34 35 36 37 38 39 18 19 20 21 23 22 24 25 24 40 26 41 42 27 43 27 44 45 29 46 47 48 49 50 1.8505 1.8984 1.215 1.256 1.2585 1.2349 1.3638 1.44 1.4598 1.4576 1.3824 1.4292 1.3665 1.0105 1.5648 1.0877 1.5798 1.5331 1.537 1.5636 1.0927 1.5609 1.0916 1.0942 1.0912 1.0943 1.0941 1.093 1.0967 1.5067 1.4364 1.3979 1.4352 1.4262 1.4192 1.4172 1.4214 1.3728 1.0821 1.3778 1.0818 1.0864 1.3752 1.0867 1.4155 1.0862 1.0856 1.5167 1.0963 1.0965 1.0935 1.0937 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 9 20 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 34 34 35 10 10 10 37 37 38 3 3 4 5 5 8 17 17 19 18 18 21 6 6 18 19 19 24 20 20 24 19 19 26 21 21 22 21 21 27 23 23 27 25 25 26 6 6 6 29 29 46 28 28 28 48 48 49 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 10 28 11 13 13 17 30 30 7 12 31 12 31 31 11 14 15 14 15 15 10 16 32 16 32 32 9 13 33 13 33 33 7 12 12 34 35 36 35 36 36 37 38 39 38 39 39 4 11 11 8 18 18 19 20 20 21 23 23 18 22 22 24 25 25 24 40 40 26 41 41 22 42 42 27 43 43 27 44 44 26 45 45 29 46 47 46 47 47 48 49 50 49 50 50 94.1587 119.9954 117.0984 94.517 130.7158 122.3007 118.3458 118.5436 104.626 118.6924 109.8191 88.3782 115.0622 117.8145 105.314 108.6537 109.0361 113.3012 110.294 110.0568 105.7711 111.4948 108.3246 113.5154 108.7042 108.8649 119.9141 118.6507 107.7738 83.8288 112.495 112.7585 132.4765 136.1432 91.3633 109.5576 111.2085 110.6571 108.2884 108.3113 108.7388 111.1328 111.6816 109.6408 108.2705 107.9718 108.0184 128.7129 115.0846 116.1816 121.8754 121.8528 116.2392 119.3583 121.0922 119.4691 119.178 123.3381 117.4635 117.2967 121.9349 120.7673 119.017 119.968 121.015 120.1043 120.2025 119.6932 121.1004 119.0699 119.8264 121.4451 118.8971 119.6574 120.9223 118.3933 120.6837 121.1044 119.3867 119.5089 119.4384 120.5138 120.0475 107.2685 109.8366 109.2717 110.825 111.2179 108.4062 110.8269 109.5982 110.8234 108.3354 108.4997 108.6914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 10 10 10 9 9 9 28 28 20 20 20 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 30 30 30 12 12 30 30 1 1 1 7 7 7 31 31 31 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 32 32 8 8 9 9 33 33 5 5 8 8 17 17 20 20 17 17 19 19 18 18 23 23 18 18 21 21 6 6 18 18 19 19 25 25 19 19 24 24 20 20 40 40 19 19 41 41 21 21 43 43 23 23 44 44 6 6 6 46 46 46 47 47 47 1 1 1 1 1 1 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 9 9 9 10 10 10 20 20 28 28 28 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 7 12 31 11 14 15 18 22 29 46 47 1 12 31 1 12 31 10 16 32 10 16 32 2 12 2 12 9 13 33 9 13 33 5 18 5 18 8 13 33 8 13 33 8 13 33 7 16 32 7 16 32 7 16 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 19 20 19 20 21 23 21 23 6 22 6 22 24 25 24 25 26 41 26 41 24 40 24 40 22 42 22 42 27 43 27 43 21 42 21 42 27 44 27 44 26 45 26 45 25 45 25 45 48 49 50 48 49 50 48 49 50 10.2988 106.5844 -113.7157 10.174 131.8628 -108.1781 -172.485 7.1475 177.8622 -61.6124 57.1858 -32.4984 -151.773 88.0896 108.3474 -10.9272 -131.0645 41.1706 -82.6653 157.5662 -82.6838 153.4802 33.7117 -167.6929 10.9533 -35.5605 143.0858 138.7578 -121.2783 8.3691 -51.7049 48.259 177.9064 -4.4489 177.5927 -173.9664 8.0752 23.4953 -96.1203 151.7707 129.3068 9.6912 -102.4179 -113.0353 127.3491 15.2401 -27.943 94.6133 -144.081 -146.5637 -24.0074 97.2984 89.5611 -147.8826 -26.5769 -176.3987 -56.725 64.2437 -59.7256 59.9481 -179.0832 64.2791 -176.0471 -55.0785 -56.7393 64.283 -176.0258 -171.9195 -50.8972 68.794 62.3494 -176.6283 -56.937 -146.6203 34.8968 94.044 -84.4389 -27.1717 154.3454 47.4892 -131.0697 168.3209 -10.238 -79.8423 101.5988 -43.8506 132.871 134.1083 -49.1701 176.5693 -5.1163 -0.2061 178.1083 4.1887 -175.4483 -179.0933 1.2697 -0.9448 179.0179 -179.3578 0.605 -178.6494 2.0134 -0.308 -179.6452 179.2067 -0.7516 -1.1734 178.8683 1.0724 -179.169 -178.89 0.8686 -0.4358 179.8493 179.5262 -0.1888 -0.0248 -179.7816 179.9337 0.1769 -0.1721 179.832 179.1601 -0.8358 -0.0511 -179.8606 179.6573 -0.1522 0.3598 -179.8298 -179.6443 0.1661 63.8254 -176.6559 -56.6977 -56.0711 63.4476 -176.5942 -176.7388 -57.22 62.7381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00224 0.00255 0.00287 0.00309 0.00377 0.00422 0.00499 0.00612 0.00923 0.01105 0.01242 0.01342 0.01393 0.01469 0.01629 0.01667 0.01762 0.01816 0.01921 0.02139 0.02168 0.02272 0.02364 0.02488 0.02500 0.02593 0.02709 0.02823 0.03386 0.03558 0.03714 0.03829 0.04163 0.04362 0.04508 0.04515 0.04550 0.04612 0.04647 0.04745 0.04843 0.04972 0.05404 0.05551 0.05791 0.06216 0.06349 0.06428 0.07613 0.07736 0.08281 0.09331 0.09917 0.10133 0.10975 0.11599 0.11834 0.12074 0.12169 0.12326 0.12359 0.12435 0.12529 0.12611 0.12675 0.12688 0.13465 0.13645 0.13995 0.14735 0.15352 0.15562 0.16231 0.16663 0.16685 0.17234 0.17327 0.18414 0.18618 0.18856 0.18876 0.19344 0.19713 0.20005 0.20214 0.20958 0.21251 0.21949 0.22300 0.23119 0.23448 0.24100 0.25513 0.26059 0.26897 0.27170 0.27415 0.29551 0.29600 0.30411 0.30630 0.31845 0.32839 0.33416 0.33450 0.33806 0.33880 0.33947 0.34149 0.34182 0.34241 0.34270 0.34378 0.34612 0.34678 0.34844 0.34950 0.35051 0.35429 0.35611 0.35904 0.36025 0.36071 0.36248 0.36692 0.37185 0.37722 0.38374 0.39250 0.42747 0.43663 0.45450 0.47009 0.48807 0.49403 0.50451 0.51327 0.55051 0.58315 0.67443 0.75732 0.78385 0.83587 Angle between quadratic step and forces= 74.43 degrees. 1 2 0.00000778 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 R47 R48 R49 R50 R51 R52 R53 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 3.49701 3.58750 2.29605 2.37359 2.37825 2.33360 2.57725 2.72114 2.75854 2.75445 2.61235 2.70076 2.58235 1.90955 2.95698 2.05546 2.98539 2.89719 2.90458 2.95472 2.06495 2.94966 2.06285 2.06772 2.06212 2.06786 2.06753 2.06540 2.07240 2.84731 2.71442 2.64171 2.71213 2.69505 2.68194 2.67816 2.68604 2.59424 2.04480 2.60361 2.04427 2.05306 2.59867 2.05358 2.67485 2.05266 2.05150 2.86620 2.07172 2.07209 2.06634 2.06678 2.06586 1.64338 2.09431 2.04375 1.64963 2.28142 2.13455 2.06552 2.06898 1.82607 2.07157 1.91670 1.54249 2.00821 2.05625 1.83808 1.89636 1.90304 1.97748 1.92499 1.92085 1.84605 1.94595 1.89062 1.98122 1.89725 1.90005 2.09290 2.07085 1.88101 1.46309 1.96341 1.96801 2.31215 2.37615 1.59459 1.91214 1.94096 1.93133 1.88999 1.89039 1.89785 1.93963 1.94921 1.91359 1.88968 1.88446 1.88528 2.24646 2.00861 2.02775 2.12713 2.12673 2.02876 2.08319 2.11346 2.08513 2.08005 2.15266 2.05012 2.04721 2.12817 2.10779 2.07724 2.09384 2.11211 2.09622 2.09793 2.08904 2.11360 2.07816 2.09136 2.11962 2.07515 2.08842 2.11049 2.06635 2.10633 2.11367 2.08369 2.08582 2.08459 2.10336 2.09522 1.87219 1.91701 1.90715 1.93426 1.94112 1.89205 1.93429 1.91285 1.93423 1.89081 1.89368 1.89702 0.17975 1.86025 -1.98471 0.17757 2.30144 -1.88806 -3.01043 0.12475 3.10428 -1.07534 0.99808 -0.56720 -2.64894 1.53745 1.89102 -0.19071 -2.28751 0.71856 -1.44278 2.75005 -1.44311 2.67874 0.58838 -2.92679 0.19117 -0.62065 2.49732 2.42178 -2.11671 0.14607 -0.90242 0.84228 3.10505 -0.07765 3.09958 -3.03629 0.14094 0.41007 -1.67762 2.64890 2.25683 0.16914 -1.78753 -1.97284 2.22266 0.26599 -0.48770 1.65131 -2.51469 -2.55802 -0.41901 1.69818 1.56314 -2.58104 -0.46385 -3.07874 -0.99004 1.12126 -1.04241 1.04629 -3.12559 1.12188 -3.07260 -0.96130 -0.99029 1.12195 -3.07223 -3.00056 -0.88832 1.20068 1.08820 -3.08274 -0.99374 -2.55901 0.60906 1.64138 -1.47374 -0.47424 2.69384 0.82884 -2.28760 2.93775 -0.17869 -1.39351 1.77323 -0.76534 2.31904 2.34063 -0.85818 3.08172 -0.08930 -0.00360 3.10858 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2.05013 2.04721 2.12817 2.10779 2.07724 2.09384 2.11211 2.09622 2.09793 2.08904 2.11360 2.07816 2.09136 2.11962 2.07515 2.08842 2.11049 2.06635 2.10633 2.11367 2.08369 2.08582 2.08459 2.10336 2.09522 1.87219 1.91701 1.90715 1.93426 1.94112 1.89205 1.93429 1.91285 1.93423 1.89081 1.89368 1.89702 0.17975 1.86025 -1.98471 0.17757 2.30144 -1.88807 -3.01042 0.12476 3.10428 -1.07534 0.99808 -0.56720 -2.64894 1.53745 1.89102 -0.19072 -2.28751 0.71856 -1.44278 2.75005 -1.44310 2.67874 0.58838 -2.92679 0.19117 -0.62065 2.49732 2.42179 -2.11670 0.14607 -0.90243 0.84227 3.10505 -0.07765 3.09957 -3.03628 0.14095 0.41007 -1.67762 2.64890 2.25683 0.16914 -1.78753 -1.97284 2.22266 0.26599 -0.48770 1.65131 -2.51469 -2.55802 -0.41901 1.69818 1.56314 -2.58104 -0.46385 -3.07873 -0.99003 1.12127 -1.04240 1.04630 -3.12559 1.12189 -3.07260 -0.96130 -0.99029 1.12195 -3.07223 -3.00056 -0.88832 1.20068 1.08821 -3.08274 -0.99374 -2.55900 0.60907 1.64138 -1.47373 -0.47423 2.69384 0.82884 -2.28760 2.93775 -0.17869 -1.39351 1.77323 -0.76534 2.31904 2.34063 -0.85818 3.08171 -0.08930 -0.00360 3.10858 0.07311 -3.06215 -3.12576 0.02216 -0.01649 3.12445 -3.13039 0.01056 -3.11802 0.03514 -0.00538 -3.13540 3.12774 -0.01312 -0.02048 3.12184 0.01872 -3.12709 -3.12222 0.01516 -0.00761 3.13896 3.13332 -0.00329 -0.00043 -3.13778 3.14044 0.00309 -0.00300 3.13866 3.12693 -0.01459 -0.00089 -3.13916 3.13561 -0.00266 0.00628 -3.13862 -3.13538 0.00290 1.11397 -3.08322 -0.98956 -0.97862 1.10738 -3.08214 -3.08467 -0.99867 1.09499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000047 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.929436e-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 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 29 29 29 9 10 13 16 16 17 20 28 9 11 13 12 17 30 12 31 11 14 15 16 32 13 33 34 35 36 37 38 39 18 19 20 21 23 22 24 25 24 40 26 41 42 27 43 27 44 45 29 46 47 48 49 50 1.8505 1.8984 1.215 1.256 1.2585 1.2349 1.3638 1.44 1.4598 1.4576 1.3824 1.4292 1.3665 1.0105 1.5648 1.0877 1.5798 1.5331 1.537 1.5636 1.0927 1.5609 1.0916 1.0942 1.0912 1.0943 1.0941 1.093 1.0967 1.5067 1.4364 1.3979 1.4352 1.4262 1.4192 1.4172 1.4214 1.3728 1.0821 1.3778 1.0818 1.0864 1.3752 1.0867 1.4155 1.0862 1.0856 1.5167 1.0963 1.0965 1.0935 1.0937 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 9 20 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 34 34 35 10 10 10 37 37 38 3 3 4 5 5 8 17 17 19 18 18 21 6 6 18 19 19 24 20 20 24 19 19 26 21 21 22 21 21 27 23 23 27 25 25 26 6 6 6 29 29 46 28 28 28 48 48 49 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 10 28 11 13 13 17 30 30 7 12 31 12 31 31 11 14 15 14 15 15 10 16 32 16 32 32 9 13 33 13 33 33 7 12 12 34 35 36 35 36 36 37 38 39 38 39 39 4 11 11 8 18 18 19 20 20 21 23 23 18 22 22 24 25 25 24 40 40 26 41 41 22 42 42 27 43 43 27 44 44 26 45 45 29 46 47 46 47 47 48 49 50 49 50 50 94.1587 119.9954 117.0984 94.517 130.7158 122.3007 118.3458 118.5436 104.626 118.6924 109.8191 88.3782 115.0622 117.8145 105.314 108.6537 109.0361 113.3012 110.294 110.0568 105.7711 111.4948 108.3246 113.5154 108.7042 108.8649 119.9141 118.6507 107.7738 83.8288 112.495 112.7585 132.4765 136.1432 91.3633 109.5576 111.2085 110.6571 108.2884 108.3113 108.7388 111.1328 111.6816 109.6408 108.2705 107.9718 108.0184 128.7129 115.0846 116.1816 121.8754 121.8528 116.2392 119.3583 121.0922 119.4691 119.178 123.3381 117.4635 117.2967 121.9349 120.7673 119.017 119.968 121.015 120.1043 120.2025 119.6932 121.1004 119.0699 119.8264 121.4451 118.8971 119.6574 120.9223 118.3933 120.6837 121.1044 119.3867 119.5089 119.4384 120.5138 120.0475 107.2685 109.8366 109.2717 110.825 111.2179 108.4062 110.8269 109.5982 110.8234 108.3354 108.4997 108.6914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 10 10 10 9 9 9 28 28 20 20 20 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 30 30 30 12 12 30 30 1 1 1 7 7 7 31 31 31 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 32 32 8 8 9 9 33 33 5 5 8 8 17 17 20 20 17 17 19 19 18 18 23 23 18 18 21 21 6 6 18 18 19 19 25 25 19 19 24 24 20 20 40 40 19 19 41 41 21 21 43 43 23 23 44 44 6 6 6 46 46 46 47 47 1 1 1 1 1 1 6 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 9 9 9 10 10 10 20 20 28 28 28 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 7 12 31 11 14 15 18 22 29 46 47 1 12 31 1 12 31 10 16 32 10 16 32 2 12 2 12 9 13 33 9 13 33 5 18 5 18 8 13 33 8 13 33 8 13 33 7 16 32 7 16 32 7 16 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 19 20 19 20 21 23 21 23 6 22 6 22 24 25 24 25 26 41 26 41 24 40 24 40 22 42 22 42 27 43 27 43 21 42 21 42 27 44 27 44 26 45 26 45 25 45 25 45 48 49 50 48 49 50 48 49 10.2988 106.5844 -113.7157 10.174 131.8628 -108.1781 -172.485 7.1475 177.8622 -61.6124 57.1858 -32.4984 -151.773 88.0896 108.3474 -10.9272 -131.0645 41.1706 -82.6653 157.5662 -82.6838 153.4802 33.7117 -167.6929 10.9533 -35.5605 143.0858 138.7578 -121.2783 8.3691 -51.7049 48.259 177.9064 -4.4489 177.5927 -173.9664 8.0752 23.4953 -96.1203 151.7707 129.3068 9.6912 -102.4179 -113.0353 127.3491 15.2401 -27.943 94.6133 -144.081 -146.5637 -24.0074 97.2984 89.5611 -147.8826 -26.5769 -176.3987 -56.725 64.2437 -59.7256 59.9481 -179.0832 64.2791 -176.0471 -55.0785 -56.7393 64.283 -176.0258 -171.9195 -50.8972 68.794 62.3494 -176.6283 -56.937 -146.6203 34.8968 94.044 -84.4389 -27.1717 154.3454 47.4892 -131.0697 168.3209 -10.238 -79.8423 101.5988 -43.8506 132.871 134.1083 -49.1701 176.5693 -5.1163 -0.2061 178.1083 4.1887 -175.4483 -179.0933 1.2697 -0.9448 179.0179 -179.3578 0.605 -178.6494 2.0134 -0.308 -179.6452 179.2067 -0.7516 -1.1734 178.8683 1.0724 -179.169 -178.89 0.8686 -0.4358 179.8493 179.5262 -0.1888 -0.0248 -179.7816 179.9337 0.1769 -0.1721 179.832 179.1601 -0.8358 -0.0511 -179.8606 179.6573 -0.1522 0.3598 -179.8298 -179.6443 0.1661 63.8254 -176.6559 -56.6977 -56.0711 63.4476 -176.5942 -176.7388 -57.22 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 50 50 50 1.00e+00 60 F 0.000000 4.284441 0.000000 4.675210 5.235090 0.000000 3.610021 5.035824 2.266889 0.000000 5.261754 4.500285 8.367222 6.930675 0.000000 5.075531 4.146827 8.500212 7.868598 3.855446 0.000000 2.630514 2.378184 3.553562 2.764120 4.862114 5.289401 0.000000 3.241077 3.256264 6.777025 5.604009 2.274768 2.760602 3.309741 0.000000 1.850539 3.292623 4.469422 3.027154 4.151142 5.029237 1.459756 2.592599 0.000000 1.898421 3.950520 3.325401 3.258050 6.473544 5.741926 2.423235 4.380200 2.745547 0.000000 2.771995 3.218463 2.384877 2.401051 6.252902 6.125123 1.457591 4.478086 2.488755 1.579800 0.000000 2.941672 2.578311 5.631453 4.394553 2.788262 3.923840 2.109522 1.429180 1.564765 3.802296 3.468541 0.000000 3.286899 1.215015 4.750313 4.118697 4.006723 4.234551 1.382398 2.572574 2.088003 3.283370 2.581541 1.560892 0.000000 2.795770 5.429135 3.204100 3.458702 7.846644 7.113265 3.730378 5.768522 3.931959 1.533129 2.600460 5.201950 4.764767 0.000000 2.805343 3.769337 4.353301 4.693658 6.691969 5.058317 3.210975 4.487138 3.689415 1.537040 2.557860 4.242530 3.510965 2.515808 0.000000 3.625979 4.516060 1.256048 1.258515 7.211302 7.591475 2.497896 5.659463 3.253924 2.629004 1.563570 4.493360 3.813194 2.871698 3.889068 0.000000 4.508908 4.147563 8.038312 6.743774 1.234887 2.804068 4.516762 1.366521 3.764542 5.745322 5.780118 2.448911 3.648101 7.117696 5.805151 6.900040 0.000000 5.276456 5.203644 9.196260 7.991665 2.399805 2.358581 5.742252 2.440954 4.965642 6.561513 6.865687 3.790497 4.854090 7.871970 6.383599 8.086461 1.506733 0.000000 6.225290 6.561580 10.333620 8.934825 2.994729 3.676508 6.908147 3.623635 5.954724 7.707872 8.058213 4.888326 6.123745 8.925998 7.640091 9.172960 2.540805 1.436411 0.000000 5.560257 5.193615 9.401430 8.495772 3.540944 1.363823 6.066748 3.006921 5.513174 6.578914 7.018847 4.378683 5.085885 7.891451 6.077432 8.393549 2.529810 1.397935 2.448101 0.000000 7.258453 7.657577 11.513037 10.202999 4.372820 4.187522 8.134710 4.835039 7.211582 8.703309 9.199251 6.182531 7.319386 9.870370 8.472174 10.382556 3.852867 2.476524 1.435198 2.824060 0.000000 6.702366 6.518141 10.684256 9.818089 4.747328 2.433487 7.430190 4.387763 6.848639 7.727648 8.304557 5.781263 6.470852 8.954323 7.105301 9.699903 3.835457 2.449129 2.830894 1.419221 2.433737 0.000000 6.506684 7.102486 10.512834 8.871232 2.947639 4.877568 7.142724 4.079608 6.045397 8.136082 8.369980 5.089686 6.505015 9.293701 8.321199 9.296151 2.963509 2.519698 1.426157 3.775643 2.445738 4.255374 0.000000 7.443430 7.601659 11.639468 10.571521 5.063307 3.674687 8.328591 5.112242 7.569073 8.683401 9.275734 6.525055 7.432118 9.857193 8.206795 10.587769 4.328046 2.823048 2.457958 2.419355 1.417220 1.372815 3.742201 0.000000 8.337513 8.979317 12.675189 11.227705 5.340358 5.608667 9.323284 6.049605 8.296431 9.897329 10.408945 7.336214 8.575337 10.996304 9.756961 11.510479 5.013979 3.778108 2.473491 4.245326 1.421393 3.731129 2.803164 2.470787 0.000000 7.664763 8.478060 11.748945 10.015257 4.237243 6.098335 8.445474 5.435078 7.283292 9.370775 9.655164 6.417635 7.862386 10.451697 9.588310 10.517540 4.341102 3.772442 2.441738 4.888606 2.801295 5.067499 1.377769 4.218469 2.409973 0.000000 8.521983 9.342067 12.788630 11.152240 5.295775 6.418771 9.466079 6.303477 8.335458 10.199674 10.617521 7.443278 8.816303 11.264144 10.258788 11.578247 5.215477 4.281316 2.845683 5.091072 2.433166 4.866518 2.432434 3.728595 1.375156 1.415471 0.000000 5.963417 4.720026 9.060214 8.748161 5.228416 1.439967 6.136000 4.089465 6.103500 6.295734 6.755526 5.105619 5.077524 7.597668 5.294546 8.294929 4.230896 3.687123 4.874051 2.428396 5.081744 2.838847 6.174321 4.210628 6.472187 7.315301 7.455019 0.000000 5.778739 3.910924 8.149226 8.169559 5.756652 2.381308 5.548451 4.361532 5.864733 5.656171 5.976364 5.004303 4.515758 6.959469 4.497103 7.536445 4.836622 4.720330 6.053992 3.677947 6.461802 4.326990 7.237000 5.693969 7.873875 8.475844 8.768185 1.516727 0.000000 2.960942 3.406761 6.779806 5.821250 3.161715 2.268351 3.510146 1.010491 2.892717 4.015009 4.420695 2.105947 2.847220 5.370119 3.875254 5.731688 2.051364 2.562564 3.819120 2.703332 4.822423 4.000411 4.517949 4.866612 6.103998 5.831345 6.530296 3.471660 3.755038 0.000000 2.443871 4.167870 4.549086 2.653359 4.468251 5.958439 2.158509 3.339033 1.087704 3.427259 3.041181 2.284718 2.961809 4.327285 4.599049 3.293955 4.305263 5.565565 6.375417 6.296290 7.687991 7.617700 6.225721 8.206910 8.650922 7.366771 8.520911 7.107674 6.930726 3.782755 0.000000 3.661435 2.976494 2.503978 3.249887 6.721581 6.234728 2.078495 4.971019 3.367245 2.190205 1.092726 4.017363 2.769707 3.139893 2.559025 2.178000 6.240925 7.283655 8.568573 7.280084 9.663582 8.542636 8.995053 9.617652 10.938660 10.321049 11.237305 6.672145 5.682820 4.857224 4.014004 0.000000 3.844373 3.098169 6.135325 4.705275 2.316272 4.537193 2.747214 2.046132 2.224224 4.745450 4.192573 1.091614 2.224027 6.085705 5.288169 4.984785 2.500419 3.995473 4.917738 4.813690 6.300675 6.208280 4.877935 6.815843 7.352441 6.159302 7.302122 5.787990 5.766545 2.957458 2.504052 4.733804 0.000000 3.779328 5.686946 2.842921 3.812283 8.613378 7.721440 4.191353 6.541332 4.699627 2.161216 2.834105 5.895378 5.201768 1.094188 2.782749 2.953061 7.906188 8.686325 9.813242 8.618591 10.752072 9.682592 10.231645 10.664898 11.925145 11.426367 12.236241 8.068512 7.252432 6.139084 5.116257 3.034776 6.764190 0.000000 2.947718 5.905410 3.019577 2.855024 7.973075 7.730213 3.878705 6.048701 3.904863 2.179842 2.859828 5.355740 5.089807 1.091225 3.475250 2.601738 7.356659 8.209174 9.168271 8.400028 10.185303 9.506238 9.372758 10.313968 11.235266 10.478854 11.374305 8.360259 7.803128 5.790975 4.018400 3.607357 6.112993 1.771264 0.000000 3.010913 6.073516 4.278039 4.429759 8.196038 7.140475 4.530281 6.037020 4.518441 2.175215 3.549204 5.710181 5.424007 1.094265 2.724843 3.949182 7.352099 7.919129 8.910279 7.850953 9.732540 8.785294 9.344058 9.652786 10.823272 10.443868 11.150918 7.551641 7.026347 5.498623 4.955635 4.051233 6.656541 1.773984 1.776345 0.000000 2.959592 4.606980 5.231044 5.440723 7.001886 5.009851 4.074666 4.733172 4.245693 2.184517 3.518347 4.773604 4.309821 2.790988 1.094092 4.751863 5.991246 6.338944 7.515888 5.928444 8.207088 6.798122 8.270573 7.862229 9.456193 9.472070 10.026826 5.159490 4.553402 3.955169 5.135206 3.638881 5.857204 3.190555 3.774685 2.550187 0.000000 3.037112 2.882107 4.836361 5.022776 5.942125 4.163996 2.949807 3.808509 3.505054 2.190512 2.742751 3.652034 2.817904 3.479947 1.092960 4.265075 5.062803 5.644983 6.979418 5.281165 7.822160 6.361455 7.730584 7.522368 9.158371 9.041213 9.701066 4.397359 3.537963 3.215203 4.535328 2.612125 4.688579 3.766208 4.334961 3.756459 1.772393 0.000000 3.789525 4.187065 4.164249 5.029756 7.613182 5.865136 3.802333 5.465064 4.545475 2.167561 2.859239 5.114143 4.141680 2.725753 1.096666 4.020714 6.769904 7.364920 8.659745 6.979306 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11.857380 10.788269 10.902133 10.130225 9.693617 11.265511 7.189552 2.448881 5.910192 4.298698 0.000000 9.473724 10.409326 13.759756 12.061013 6.286263 7.488053 10.476323 7.355678 9.307323 11.192304 11.624995 8.462112 9.862312 12.210450 11.286347 12.539025 6.272256 5.366907 3.931197 6.150610 3.420658 5.831814 3.409551 4.609733 2.141401 2.172774 1.085606 8.489182 9.826827 7.589472 9.430467 12.273090 8.282267 13.202757 12.281538 12.071550 11.028377 10.756038 12.350011 6.732771 4.297641 4.756207 2.480915 2.494090 0.000000 6.083705 5.517682 9.429907 9.138864 5.915151 2.084894 6.667001 4.611795 6.529935 6.458766 7.151623 5.709356 5.758092 7.621901 5.387123 8.682113 4.815164 4.074729 5.110919 2.742161 5.112614 2.774030 6.459855 4.091776 6.442474 7.509074 7.512843 1.096306 2.164404 3.837333 7.528594 7.119534 6.476144 8.119236 8.420093 7.418597 5.029913 4.647026 6.015370 2.213960 6.800785 4.585494 6.740382 8.506021 8.507883 0.000000 6.965927 5.341275 9.974799 9.645287 5.500527 2.077995 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8.202607 6.311142 8.613954 9.400293 9.594609 2.146960 1.093692 4.821974 7.949200 6.335591 6.829622 7.789429 8.519264 7.622511 5.093017 4.224033 5.322893 4.416402 8.312337 6.850233 8.990879 10.326808 10.632568 2.517081 2.483205 1.773196 0.000000 5.900869 3.223541 7.895461 7.900525 5.352869 2.614181 5.192798 4.196892 5.648836 5.730930 5.757077 4.644151 4.018178 7.132168 4.725956 7.279887 4.615151 4.749142 6.126077 3.912969 6.691403 4.752307 7.202873 6.072081 8.104230 8.488116 8.898763 2.162043 1.093207 3.820609 6.682731 5.399735 5.276906 7.389504 7.909810 7.359766 5.015618 3.667943 5.097550 4.593670 7.140509 6.825398 8.661510 9.321918 9.969590 3.074393 2.536167 1.774637 1.776961 0.000000 0.3090007 0.0830334 0.0747596 1 -1696.89091824 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 151 vectors produced by pass 0 Test12= 4.74D-14 1.00D-09 XBig12= 3.63D+02 7.87D+00. AX will form 151 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 4.74D-14 1.00D-09 XBig12= 6.54D+01 1.23D+00. 150 vectors produced by pass 2 Test12= 4.74D-14 1.00D-09 XBig12= 5.39D-01 8.76D-02. 150 vectors produced by pass 3 Test12= 4.74D-14 1.00D-09 XBig12= 2.27D-03 3.27D-03. 150 vectors produced by pass 4 Test12= 4.74D-14 1.00D-09 XBig12= 4.87D-06 1.48D-04. 117 vectors produced by pass 5 Test12= 4.74D-14 1.00D-09 XBig12= 5.78D-09 4.49D-06. 31 vectors produced by pass 6 Test12= 4.74D-14 1.00D-09 XBig12= 5.85D-12 1.37D-07. 3 vectors produced by pass 7 Test12= 4.74D-14 1.00D-09 XBig12= 6.72D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 902 with 153 vectors. Isotropic polarizability for W= 0.000000 360.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT42860.200S 2018-04-14T21:01:35.000 -19.05785 -14.36638 -14.36335 -10.29857 -10.29476 -10.26517 -10.24963 -10.24572 -10.24471 -10.23912 -10.23404 -10.21499 -10.21024 -10.20466 -10.20222 -10.20098 -10.19816 -10.19291 -10.19195 -10.19001 -10.18747 -10.18136 -10.17797 -10.17466 -7.93053 -5.89539 -5.89212 -5.88544 -1.07229 -1.05051 -1.03815 -0.99411 -0.97361 -0.92512 -0.90393 -0.87694 -0.82638 -0.82211 -0.79016 -0.77084 -0.76650 -0.73834 -0.72669 -0.72051 -0.68728 -0.67922 -0.64496 -0.63648 -0.62211 -0.60998 -0.59977 -0.58684 -0.56348 -0.54229 -0.53809 -0.52270 -0.51408 -0.50621 -0.49468 -0.48637 -0.47945 -0.47546 -0.46800 -0.46179 -0.44648 -0.44388 -0.43762 -0.43222 -0.42681 -0.42219 -0.41504 -0.41156 -0.40648 -0.39936 -0.39712 -0.39121 -0.38983 -0.38620 -0.38164 -0.38021 -0.37904 -0.37465 -0.36882 -0.35694 -0.35089 -0.34805 -0.34625 -0.34294 -0.34187 -0.33434 -0.33203 -0.30825 -0.30764 -0.28826 -0.28385 -0.26049 -0.25987 -0.24813 -0.23934 -0.22888 -0.21866 -0.21249 -0.20399 -0.20086 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1.91779 1.91995 1.93508 1.93795 1.94348 1.95282 1.96089 1.96407 1.97453 1.97650 1.99207 1.99693 1.99954 2.00765 2.01568 2.02157 2.02794 2.03846 2.04465 2.04798 2.05310 2.05412 2.06104 2.06425 2.07414 2.07947 2.09310 2.09769 2.10329 2.10477 2.11806 2.13016 2.13674 2.15194 2.16308 2.17133 2.18498 2.18757 2.21221 2.23786 2.24075 2.24705 2.24834 2.25039 2.25987 2.26921 2.27947 2.29035 2.29430 2.30188 2.30882 2.32749 2.33278 2.34524 2.36903 2.37497 2.38445 2.39461 2.39710 2.40450 2.41686 2.43421 2.44739 2.45264 2.45634 2.46395 2.47327 2.47717 2.48527 2.48898 2.49942 2.50854 2.52460 2.52735 2.54179 2.55312 2.56320 2.57112 2.58308 2.58830 2.59481 2.59732 2.60372 2.61245 2.61991 2.62268 2.63121 2.63968 2.64796 2.66209 2.66455 2.68419 2.70139 2.70690 2.70888 2.72416 2.72708 2.73248 2.73823 2.74443 2.74955 2.75786 2.76203 2.77207 2.78820 2.80267 2.81020 2.81484 2.83196 2.84441 2.84916 2.86763 2.87947 2.88391 2.89743 2.89927 2.90672 2.92482 2.93447 2.95866 2.98344 2.98638 3.00956 3.01914 3.04084 3.05452 3.06422 3.07625 3.11215 3.15889 3.16804 3.18329 3.18664 3.20601 3.21009 3.21949 3.24429 3.24522 3.27218 3.29511 3.31088 3.34086 3.34710 3.38500 3.40140 3.41574 3.43316 3.45172 3.46119 3.46672 3.48078 3.48875 3.50870 3.53390 3.54611 3.71102 3.86429 3.93822 3.97231 4.04918 4.08411 4.09554 4.13499 4.14493 4.16417 4.18350 4.20494 4.24071 4.28543 4.31086 4.36349 4.38167 4.40284 4.43434 4.45409 4.48190 4.53327 4.55592 4.58463 4.60179 4.65148 4.72184 4.73739 4.80018 4.91219 4.94398 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 45 46 47 48 49 50 S O O O O O N N C C C C C 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 H H 0.006698 -0.535420 -0.660531 -0.648719 -0.566973 -0.553622 -0.415017 -0.495791 -0.048033 -0.116524 -0.003300 -0.037733 0.576715 -0.301847 -0.306819 0.535890 0.541201 -0.064877 0.065182 0.332698 0.084876 -0.134228 -0.139092 -0.148942 -0.143487 -0.108416 -0.107979 0.046581 -0.350821 0.290383 0.151702 0.112928 0.162578 0.118459 0.120618 0.108824 0.114977 0.118387 0.116329 0.121897 0.107609 0.115602 0.105015 0.102649 0.102602 0.124304 0.123664 0.129082 0.123594 0.127125 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O N N C C C C C C C C C C C C C C C C C C C C C 0.006698 -0.535420 -0.660531 -0.648719 -0.566973 -0.553622 -0.415017 -0.205408 0.103669 -0.116524 0.109628 0.124845 0.576715 0.046054 0.042873 0.535890 0.541201 -0.064877 0.065182 0.332698 0.084876 -0.012331 -0.031483 -0.033340 -0.038472 -0.005767 -0.005377 0.294549 0.028981 -1.00000 429.321 -57.584 407.153 -27.400 -15.098 244.847 467.454 -62.612 493.648 -38.483 -20.967 297.995 -5.2864 0.0012 0.0017 0.0022 5.0277 6.8921 15.5236 19.8928 29.0048 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5056 19.5722 28.9395 42.7184 52.6032 56.4331 66.7744 74.4779 82.8757 101.2497 111.2370 130.8645 133.2208 144.0527 163.0479 182.6814 219.7812 234.4913 245.5328 252.6415 256.4612 272.7256 276.6819 299.2752 305.1663 315.7325 325.5981 334.0990 356.5184 373.9690 390.6685 397.2658 426.3069 458.3584 470.0724 499.5254 504.6771 525.2297 537.9426 541.2772 552.0088 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