Gaussian 16 GINC-DIZZY GMALLOCI moxifloxacin opt6-31G** ES64L-G16RevA.03 14-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 53 53 (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 377.2408031999997 0 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;1;6;7;8;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4919,2.837,-.0982;-.4618,-1.7666,-.3616;3.5304,2.7033,.2066;5.8572,1.7382,.9252;6.4486,-.0925,-.3112;-2.3018,.2264,-.336;-5.4691,-1.3038,.7445;2.3781,-1.1918,-.1415;-4.588,.3686,-.937;-4.3552,-.9016,-.1101;-3.1685,.7134,-1.4124;-3.0288,-.6205,.6124;-5.2013,1.5031,-.1061;2.0949,-2.6411,-.2625;-6.4,.9965,.6865;2.6185,-3.6064,.7464;1.1484,-3.314,.6734;-6.0123,-.2047,1.5447;-.9604,.5275,-.2295;1.3688,-.187,-.1335;.001,-.4869,-.2413;1.7394,1.1699,-.0134;-.5743,1.8594,-.11;3.7056,-.826,-.0317;.7751,2.1854,-.0017;4.1633,.4265,.0865;3.1757,1.5356,.1029;5.6086,.6325,.1919;-.6002,-2.2802,-1.6832;-6.2103,-1.5853,.1188;-5.0866,-1.9659,1.4044;-5.3012,.2251,-1.7487;-4.3391,-1.8142,-.7059;-3.0656,1.7981,-1.4424;-2.9449,.12,-2.2989;-2.4748,-1.5546,.7051;-3.2321,-.0174,1.4973;-4.4491,1.7965,.6261;-5.5874,2.2361,-.8144;2.1681,-2.5421,-1.3455;-6.6743,1.7948,1.3761;-7.1234,.6351,-.0443;2.9278,-4.5759,.3559;3.147,-3.1655,1.5916;.7503,-2.6887,1.4726;.5311,-4.0991,.2368;-6.9319,-.5923,1.983;-5.1942,.1162,2.1896;4.4689,-1.6041,-.0391;1.0748,3.2292,.0917;-.5969,-3.3697,-1.6518;-1.5399,-1.9319,-2.1118;.2303,-1.9319,-2.2972; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 moxifloxacin 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 R54 R55 R56 R57 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 25 26 26 29 29 29 23 21 29 27 28 28 11 12 19 10 18 30 31 14 20 24 10 11 13 32 12 33 34 35 36 37 15 38 39 16 17 40 18 41 42 17 43 44 45 46 47 48 21 23 21 22 25 27 25 26 49 50 27 28 51 52 53 1.3408 1.3661 1.4246 1.2248 1.3499 1.2183 1.4653 1.4647 1.3789 1.4604 1.464 1.01 1.01 1.4817 1.4242 1.3813 1.5334 1.5362 1.5342 1.09 1.5363 1.09 1.09 1.09 1.09 1.09 1.5237 1.09 1.09 1.4913 1.4915 1.09 1.5263 1.09 1.09 1.5007 1.09 1.09 1.09 1.09 1.09 1.09 1.3977 1.3919 1.4044 1.4117 1.4004 1.4867 1.3924 1.3387 1.09 1.09 1.4852 1.4637 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|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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 21 11 11 12 10 10 10 18 18 30 14 14 20 10 10 10 11 11 13 7 7 7 9 9 12 6 6 6 9 9 34 6 6 6 10 10 36 9 9 9 15 15 38 8 8 8 16 17 13 13 13 18 18 41 14 14 17 17 43 14 14 16 16 45 7 7 7 15 15 47 6 6 21 8 8 21 2 2 19 20 20 25 1 1 19 8 8 26 22 22 23 24 24 27 3 3 22 4 4 5 2 2 2 51 51 52 2 6 6 6 7 7 7 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 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 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 29 29 29 29 29 29 29 12 19 19 18 30 31 30 31 31 20 24 24 11 13 32 13 32 32 9 12 33 12 33 33 9 34 35 34 35 35 10 36 37 36 37 37 15 38 39 38 39 39 16 17 40 40 40 18 41 42 41 42 42 43 44 43 44 44 45 46 45 46 46 15 47 48 47 48 48 21 23 23 21 22 22 19 20 20 25 27 27 19 25 25 26 49 49 23 50 50 27 28 28 22 26 26 5 26 26 51 52 53 52 53 53 116.892 111.9788 124.0266 123.9945 113.3331 105.9007 105.9006 105.9941 105.9942 120.0001 123.7183 116.6929 119.5888 102.27 112.4074 113.0672 111.7789 113.8126 103.8337 115.3333 115.702 95.7716 103.4801 113.6419 113.4206 104.16 107.1682 107.1681 108.6085 108.6087 119.9999 103.2862 107.3563 107.3561 108.7819 108.782 119.9997 110.509 106.6774 106.6771 106.4361 106.4361 119.9999 120.7177 120.7541 88.8214 135.0261 134.9995 110.7505 106.4743 106.4748 106.5356 106.5353 120.0001 115.6578 115.6576 115.7153 115.715 119.9998 115.6606 115.6606 115.7166 115.7163 120.0001 112.1939 105.4206 105.4205 106.9552 106.9549 119.9999 120.6654 119.0412 120.2934 122.6226 119.5088 117.8686 116.5891 122.4607 120.9502 121.1258 119.7825 119.0917 120.5708 119.46 119.9691 125.6855 118.9064 115.4081 119.7929 120.3869 119.8203 118.1841 118.3998 123.4162 121.3948 121.3548 117.2504 125.7883 109.6488 124.5629 109.471 109.4712 109.4714 109.4713 109.4713 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 29 29 21 21 21 12 12 12 19 19 19 11 11 11 19 19 19 11 11 12 12 18 18 18 30 30 30 31 31 31 10 10 10 30 30 30 31 31 31 20 20 20 24 24 24 14 14 24 24 14 14 20 20 11 11 11 13 13 13 32 32 32 10 10 10 13 13 13 32 32 32 10 10 10 11 11 11 32 32 32 7 7 7 9 9 9 33 33 33 9 9 9 38 38 38 39 39 39 8 8 40 40 8 8 40 40 13 13 13 41 41 41 42 42 42 43 43 44 44 6 6 23 23 6 6 21 21 8 8 22 22 8 8 21 21 20 20 27 27 20 20 25 25 1 1 19 19 8 8 49 49 24 24 28 28 24 24 27 27 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 21 21 29 29 29 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 20 20 20 20 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 19 20 51 52 53 9 34 35 9 34 35 10 36 37 10 36 37 21 23 21 23 9 12 33 9 12 33 9 12 33 15 47 48 15 47 48 15 47 48 16 17 40 16 17 40 21 22 21 22 26 49 26 49 7 12 33 7 12 33 7 12 33 6 34 35 6 34 35 6 34 35 15 38 39 15 38 39 15 38 39 6 36 37 6 36 37 6 36 37 18 41 42 18 41 42 18 41 42 43 44 43 44 45 46 45 46 7 47 48 7 47 48 7 47 48 45 46 45 46 2 20 2 20 1 25 1 25 2 19 2 19 25 27 25 27 23 50 23 50 3 26 3 26 22 50 22 50 27 28 27 28 3 22 3 22 4 5 4 5 90.0155 -90.003 158.4387 -81.5613 38.4387 11.7255 126.7112 -103.2605 -168.3821 -53.3964 76.6319 12.4324 127.2925 -102.4279 -167.4601 -52.5999 77.6797 -120.0055 59.9776 59.8741 -120.1428 -48.222 72.7143 -167.8125 67.5568 -171.5069 -52.0336 -164.0008 -43.0645 76.4088 53.8416 169.8976 -62.2141 -61.882 54.1741 -177.9376 169.5649 -74.379 53.5092 -125.7868 -54.133 90.0358 54.204 125.8578 -89.9735 -0.0171 179.9918 179.9924 0.0013 -179.9899 0.01 0.0013 -179.9988 165.9459 38.5796 -84.8645 45.9205 -81.4458 155.1101 -71.2539 161.3798 37.9357 -30.8696 -144.834 83.0949 89.5934 -24.371 -156.4422 -153.1635 92.8721 -39.199 -48.8293 66.4748 -164.1332 -163.1777 -47.8737 81.5183 73.7186 -170.9774 -41.5854 -158.7038 87.4639 -44.8717 -31.569 -145.4012 82.2631 92.0206 -21.8116 -154.1473 54.9401 170.3713 -60.491 -60.5152 54.916 -175.9463 170.3951 -74.1737 54.964 -143.6137 4.1776 -19.4982 128.2932 -4.1238 143.6778 -128.2608 19.5408 -57.8751 -173.0009 57.2505 -173.268 71.6061 -58.1424 57.5183 -57.6076 172.6439 147.9858 -0.0025 0.0024 -147.9859 -0.0316 179.9865 179.9855 0.0036 0.0102 -179.9771 179.9933 0.006 0.015 179.9958 -179.9938 -0.013 -179.9952 0.0144 0.0132 -179.9772 -0.004 179.9962 179.9864 -0.0134 179.8963 -0.031 -0.0943 179.9784 -179.9932 0.0066 -0.0058 179.9941 -0.019 -179.981 179.9811 0.0191 -179.8945 0.0328 0.0654 179.9928 -149.9889 30.0062 30.0512 -149.9536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 53 1.00e+00 60 F Berny optimization. local minimum Step number 36 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00136 0.00186 0.00364 0.00570 0.00639 0.00735 0.00941 0.01000 0.01056 0.01549 0.01599 0.01630 0.01721 0.01834 0.01925 0.01993 0.02103 0.02140 0.02145 0.02194 0.02234 0.02386 0.02420 0.02523 0.02681 0.02772 0.02996 0.03194 0.03206 0.03250 0.03527 0.03605 0.03872 0.03935 0.04221 0.04308 0.04414 0.04544 0.04641 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2.85027 2.05078 2.04977 2.05114 2.04977 2.06086 2.06146 2.66436 2.67152 2.68738 2.67447 2.65452 2.81776 2.58739 2.58731 2.04471 2.04727 2.74762 2.91797 2.06180 2.06776 2.07036 1.98686 1.95966 2.18338 2.13322 2.02387 1.88505 1.90830 1.88715 1.91287 1.83717 2.15017 2.05725 2.07338 1.74796 1.96967 1.92462 1.95367 1.94458 1.91836 1.97659 1.97277 1.83053 1.84455 1.92189 1.91856 1.80471 1.94676 1.93785 1.95468 1.93406 1.88607 1.79043 1.97135 1.93146 1.93958 1.95931 1.87317 1.95729 1.91063 1.89664 1.91518 1.91927 1.86230 2.07716 2.08958 1.98864 2.03891 2.04187 1.93921 1.93303 1.93133 1.88110 1.91328 1.86370 2.04002 2.07108 2.07889 2.04837 1.99753 2.04523 2.04737 2.04208 2.08840 2.00326 1.91472 1.85306 1.86633 1.97235 1.95368 1.89808 2.11512 2.12694 2.04109 2.15189 2.05686 2.07343 2.06341 2.10241 2.11731 2.08432 2.14960 2.04918 2.06645 2.07613 2.14059 2.21797 2.01629 2.04886 2.10004 2.06648 2.11586 2.06331 2.02136 2.19798 2.07884 2.20534 1.99864 2.21497 2.05727 2.01075 1.85296 1.94021 1.93279 1.91347 1.91262 1.91095 1.36361 -1.76760 3.13882 -1.06446 1.06398 0.42025 2.52388 -1.65457 -2.59698 -0.49335 1.61138 0.00166 2.09102 -2.09160 3.02300 -1.17083 0.92973 -2.39793 0.75326 0.87977 -2.25224 -0.80357 1.29357 -2.89967 1.31650 -2.86955 -0.77961 -2.97629 -0.87915 1.21078 0.92217 3.05882 -1.20001 -1.19678 0.93987 2.96423 3.09254 -1.05400 0.97036 -2.36686 -1.14143 1.40010 0.69955 1.92498 -1.81668 -0.24743 2.94288 2.97000 -0.12287 -2.97914 0.14948 0.09067 -3.06390 2.83525 0.66653 -1.40471 0.75544 -1.41328 2.79866 -1.39737 2.71709 0.64585 -0.64617 -2.74441 1.43127 1.44529 -0.65294 -2.76045 -2.68186 1.50310 -0.60442 -0.86800 1.26199 -2.99344 -2.82419 -0.69420 1.33356 1.28828 -2.86492 -0.83716 -2.59687 1.57498 -0.52306 -0.42576 -2.53709 1.64806 1.64770 -0.46363 -2.56167 1.00482 3.09497 -1.12488 -1.12257 0.96758 3.03091 3.11727 -1.07576 0.98757 -2.45736 0.05084 0.04133 2.54952 -0.02371 2.46670 -2.54756 -0.05715 -1.00422 -3.06828 1.06469 -3.12503 1.09409 -1.05612 1.13595 -0.92812 -3.07833 2.56069 0.00819 0.02565 -2.52685 0.09897 -3.05311 -3.05176 0.07935 0.03364 -3.11474 -3.09875 0.03606 -0.11070 3.04161 2.98174 -0.14914 -3.08345 0.07170 0.10461 -3.02342 0.00619 3.10506 3.13500 -0.04931 3.13283 0.01823 0.00454 -3.11006 3.05555 -0.04209 -0.07922 3.10632 0.00454 3.11300 -3.12387 -0.01540 3.11465 -0.05623 0.00988 3.12219 -2.89437 0.22740 0.21118 -2.95024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.386220e-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 R54 R55 R56 R57 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 25 26 26 29 29 29 23 21 29 27 28 28 11 12 19 10 18 30 31 14 20 24 10 11 13 32 12 33 34 35 36 37 15 38 39 16 17 40 18 41 42 17 43 44 45 46 47 48 21 23 21 22 25 27 25 26 49 50 27 28 51 52 53 1.3609 1.3779 1.4387 1.2439 1.256 1.2654 1.4697 1.4626 1.3921 1.5162 1.5166 1.0251 1.0249 1.4594 1.4011 1.3664 1.5418 1.5355 1.5401 1.0943 1.541 1.0916 1.0894 1.1001 1.0937 1.0987 1.5326 1.0961 1.094 1.5081 1.5012 1.0846 1.5221 1.0938 1.097 1.5083 1.0852 1.0847 1.0854 1.0847 1.0906 1.0909 1.4099 1.4137 1.4221 1.4153 1.4047 1.4911 1.3692 1.3691 1.082 1.0834 1.454 1.5441 1.0911 1.0942 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 21 11 11 12 10 10 10 18 18 30 14 14 20 10 10 10 11 11 13 7 7 7 9 9 12 6 6 6 9 9 34 6 6 6 10 10 36 9 9 9 15 15 38 8 8 8 16 17 13 13 13 18 18 41 14 14 17 17 43 14 14 16 16 45 7 7 7 15 15 47 6 6 21 8 8 21 2 2 19 20 20 25 1 1 19 8 8 26 22 22 23 24 24 27 3 3 22 4 4 5 2 2 2 51 51 52 2 6 6 6 7 7 7 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 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 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 29 29 29 29 29 29 29 12 19 19 18 30 31 30 31 31 20 24 24 11 13 32 13 32 32 9 12 33 12 33 33 9 34 35 34 35 35 10 36 37 36 37 37 15 38 39 38 39 39 16 17 40 40 40 18 41 42 41 42 42 43 44 43 44 44 45 46 45 46 46 15 47 48 47 48 48 21 23 23 21 22 22 19 20 20 25 27 27 19 25 25 26 49 49 23 50 50 27 28 28 22 26 26 5 26 26 51 52 53 52 53 53 113.8386 112.2801 125.0987 122.2243 115.959 108.0053 109.3373 108.1256 109.5993 105.2618 123.1956 117.8717 118.796 100.1505 112.8538 110.2725 111.9371 111.416 109.9141 113.2502 113.0315 104.8817 105.6848 110.116 109.9253 103.4022 111.541 111.0306 111.9952 110.8137 108.0641 102.5839 112.9502 110.6644 111.1296 112.2604 107.325 112.1444 109.4712 108.6697 109.7319 109.966 106.7022 119.0124 119.7242 113.9407 116.821 116.9907 111.1086 110.7547 110.6573 107.7792 109.6227 106.7822 116.8844 118.6641 119.1118 117.3628 114.4498 117.183 117.3058 117.0025 119.6568 114.7784 109.7055 106.1725 106.9327 113.0072 111.9378 108.7518 121.1876 121.8646 116.9456 123.2942 117.8496 118.7989 118.225 120.4594 121.3129 119.423 123.1632 117.4095 118.3991 118.9532 122.6466 127.0802 115.525 117.3908 120.3232 118.4003 121.2301 118.219 115.8153 125.9349 119.1089 126.3566 114.5139 126.9084 117.8727 115.2077 106.1669 111.166 110.7408 109.6338 109.585 109.4895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 29 29 21 21 21 12 12 12 19 19 19 11 11 11 19 19 19 11 11 12 12 18 18 18 30 30 30 31 31 31 10 10 10 30 30 30 31 31 31 20 20 20 24 24 24 14 14 24 24 14 14 20 20 11 11 11 13 13 13 32 32 32 10 10 10 13 13 13 32 32 32 10 10 10 11 11 11 32 32 32 7 7 7 9 9 9 33 33 33 9 9 9 38 38 38 39 39 39 8 8 40 40 8 8 40 40 13 13 13 41 41 41 42 42 42 43 43 44 44 6 6 23 23 6 6 21 21 8 8 22 22 8 8 21 21 20 20 27 27 20 20 25 25 1 1 19 19 8 8 49 49 24 24 28 28 24 24 27 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 21 21 29 29 29 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 20 20 20 20 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 19 20 51 52 53 9 34 35 9 34 35 10 36 37 10 36 37 21 23 21 23 9 12 33 9 12 33 9 12 33 15 47 48 15 47 48 15 47 48 16 17 40 16 17 40 21 22 21 22 26 49 26 49 7 12 33 7 12 33 7 12 33 6 34 35 6 34 35 6 34 35 15 38 39 15 38 39 15 38 39 6 36 37 6 36 37 6 36 37 18 41 42 18 41 42 18 41 42 43 44 43 44 45 46 45 46 7 47 48 7 47 48 7 47 48 45 46 45 46 2 20 2 20 1 25 1 25 2 19 2 19 25 27 25 27 23 50 23 50 3 26 3 26 22 50 22 50 27 28 27 28 3 22 3 22 4 5 4 78.1287 -101.2763 179.8408 -60.9895 60.961 24.0784 144.6078 -94.8002 -148.796 -28.2667 92.3253 0.0955 119.8066 -119.8399 173.2053 -67.0836 53.2699 -137.3911 43.1583 50.407 -129.0436 -46.041 74.1162 -166.1391 75.4298 -164.413 -44.6683 -170.5291 -50.3719 69.3728 52.8364 175.2573 -68.7553 -68.5702 53.8507 169.8381 177.1893 -60.3898 55.5976 -135.6111 -65.3994 80.2196 40.0811 110.2928 -104.0882 -14.1767 168.6148 170.1688 -7.0397 -170.6922 8.5644 5.1947 -175.5487 162.4482 38.1895 -80.484 43.2837 -80.975 160.3515 -80.0634 155.6779 37.0043 -37.023 -157.2429 82.0056 82.8092 -37.4107 -158.1622 -153.6591 86.1211 -34.6305 -49.7327 72.3066 -171.5114 -161.814 -39.7747 76.4073 73.8129 -164.1478 -47.9658 -148.7898 90.2398 -29.969 -24.3943 -145.3647 94.4265 94.406 -26.5644 -146.7732 57.5719 177.3288 -64.451 -64.3185 55.4384 173.6586 178.6064 -61.6367 56.5835 -140.7961 2.9127 2.368 146.0768 -1.3583 141.3312 -145.9643 -3.2748 -57.5375 -175.7997 61.0022 -179.0509 62.687 -60.5111 65.085 -53.1771 -176.3753 146.7168 0.4691 1.4697 -144.778 5.6703 -174.93 -174.8531 4.5465 1.9273 -178.4613 -177.5454 2.066 -6.3424 174.2712 170.841 -8.5454 -176.6688 4.1081 5.9938 -173.2294 0.3549 177.9071 179.6224 -2.8255 179.4979 1.0445 0.2601 -178.1932 175.0703 -2.4115 -4.539 177.9791 0.2599 178.362 -178.9846 -0.8824 178.456 -3.2219 0.5661 178.8882 -165.8355 13.0287 12.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 377.2408031999997 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-0.556815 -0.487248 -0.575019 -0.100456 -0.024657 -0.022924 0.004617 -0.190493 0.062273 -0.208751 -0.252487 -0.211897 -0.096023 0.232195 0.303735 0.268938 -0.011257 0.321584 0.097362 -0.199091 -0.090206 0.345576 0.472057 -0.089609 0.373374 0.375573 0.133749 0.182410 0.134919 0.118836 0.147192 0.129248 0.125101 0.131233 0.137161 0.146792 0.135747 0.132531 0.135535 0.130416 0.126250 0.180101 0.179254 0.134280 0.112261 0.133051 0.126600 0.121693 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -57.3302 -16.8627 -1.0454 59.7679 -197.5873 -169.9432 -152.6261 -16.3720 -24.7347 -4.6227 -24.2018 3.4423 20.7595 -16.3720 -24.7347 -4.6227 -1973.9610 -85.2306 10.2776 -137.3670 -333.8549 25.2204 -36.7198 -2.9512 -10.1488 -13.2856 -15282.7546 -3016.3379 -938.8738 -85.0736 -1105.7115 -151.2934 34.0055 -183.6730 64.1456 -2862.7662 -2172.2783 -646.7864 -225.6388 -129.6348 33.3487 0 -1379.6531167 5.822E-9 3.399E-6 -17.9934115,2.5592632,15.4341483,-12.1721893,-18.3896337,-3.4368748 C01 [X(C21H24F1N3O4)] -22.5554484 -6.6343058 -0.4112857 -0.000001082 -0.000000573 -0.000006777 0.000000935 -0.000001609 0.000003590 -0.000001161 0.000002360 -0.000003720 -0.000001144 0.000004071 0.000000087 0.000000031 0.000002904 0.000004721 0.000000870 -0.000002054 -0.000001822 -0.000000148 -0.000000640 -0.000001403 0.000000320 0.000001497 0.000003972 0.000000366 -0.000003390 -0.000004516 0.000000651 -0.000002028 -0.000001471 0.000000355 -0.000003997 -0.000004097 0.000000046 -0.000000707 -0.000000192 -0.000001000 -0.000000961 -0.000006635 0.000000535 0.000000870 0.000007033 -0.000001033 0.000000385 -0.000006521 0.000000439 0.000003873 0.000008797 -0.000000154 0.000003832 0.000007302 -0.000001394 0.000002546 -0.000003211 -0.000000494 -0.000001369 -0.000001649 0.000000137 0.000000259 0.000001195 0.000000625 -0.000000432 0.000001139 -0.000000447 0.000001080 -0.000001304 -0.000000176 -0.000000624 -0.000004248 0.000000085 0.000001727 0.000003915 -0.000000799 0.000000398 -0.000003972 -0.000000716 0.000002271 0.000001448 -0.000000970 0.000001321 -0.000001338 -0.000000703 0.000002805 0.000002427 0.000002174 -0.000004422 0.000003846 0.000000199 -0.000001554 -0.000001519 -0.000000014 0.000000589 0.000000837 0.000000760 -0.000005009 -0.000005197 0.000001280 -0.000003960 -0.000000053 0.000000329 -0.000004205 -0.000006030 0.000001575 -0.000006297 -0.000003122 0.000000744 -0.000000955 0.000002215 -0.000000596 0.000001600 -0.000000420 -0.000001254 0.000000592 -0.000006382 -0.000000905 -0.000001870 -0.000008930 0.000001573 -0.000000569 0.000007531 -0.000002212 0.000002396 -0.000008021 -0.000001034 -0.000000739 -0.000007083 0.000000774 0.000003338 0.000011163 -0.000000352 0.000005407 0.000008219 -0.000000649 0.000005068 0.000005581 0.000000582 0.000002964 0.000008399 -0.000001515 0.000002929 -0.000003132 -0.000001633 0.000003437 -0.000002824 0.000000374 0.000002280 0.000006065 -0.000001330 0.000000708 -0.000006036 0.000002549 -0.000004752 0.000005892 0.000002192 -0.000005580 0.000002099 0.000002415 -0.000005213 0.000004149 377.2408031999997 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;1;6;7;8;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6397,2.693,-.2882;-.4085,-1.8888,-.8233;3.2596,2.7916,.2236;5.9692,1.8221,.67;6.2416,-.3443,.1041;-2.4109,.0457,-.7527;-5.5401,-1.2806,.6101;2.2906,-1.213,-.0321;-4.704,.5641,-.9454;-4.5404,-.8905,-.4609;-3.3423,.7789,-1.6217;-3.0772,-1.0116,.0072;-4.9358,1.5566,.2093;2.0284,-2.6421,.1044;-6.0447,1.0897,1.1585;2.7764,-3.4261,1.1533;1.3018,-3.1534,1.3144;-5.7297,-.2828,1.7364;-1.0795,.3896,-.5357;1.2766,-.2581,-.1836;-.0669,-.5912,-.5101;1.6298,1.1068,-.06;-.6801,1.7285,-.3202;3.5842,-.7872,.0804;.628,2.0885,-.1357;4.0231,.5071,.1615;3.0333,1.5718,.1332;5.5478,.6912,.3221;-.5532,-2.1275,-2.2346;-6.4482,-1.4272,.1576;-5.2821,-2.193,.999;-5.5238,.6336,-1.6668;-4.7263,-1.5833,-1.2838;-3.0812,1.8345,-1.6873;-3.3419,.3635,-2.6404;-2.6764,-2.0068,-.2051;-2.9701,-.8393,1.087;-4.0027,1.6913,.7682;-5.1926,2.5323,-.2138;1.8332,-3.1456,-.8363;-6.1581,1.786,1.9944;-7.0106,1.058,.6394;3.1019,-4.4248,.8804;3.4562,-2.8968,1.8123;1.0146,-2.4241,2.0652;.5879,-3.9561,1.1638;-6.5328,-.6774,2.3598;-4.8056,-.2786,2.316;4.3307,-1.5695,.1196;.912,3.1257,-.0046;-.8183,-3.1807,-2.339;-1.3453,-1.5049,-2.6614;.3883,-1.9321,-2.7597; Gaussian 16 GINC-DIZZY GMALLOCI moxifloxacin 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 0 0 0 377.2408031999997 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;1;6;7;8;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6397,2.693,-.2882;-.4085,-1.8888,-.8233;3.2596,2.7916,.2236;5.9692,1.8221,.67;6.2416,-.3443,.1041;-2.4109,.0457,-.7527;-5.5401,-1.2806,.6101;2.2906,-1.213,-.0321;-4.704,.5641,-.9454;-4.5404,-.8905,-.4609;-3.3423,.7789,-1.6217;-3.0772,-1.0116,.0072;-4.9358,1.5566,.2093;2.0284,-2.6421,.1044;-6.0447,1.0897,1.1585;2.7764,-3.4261,1.1533;1.3017,-3.1534,1.3144;-5.7297,-.2828,1.7364;-1.0795,.3896,-.5357;1.2766,-.2581,-.1836;-.0669,-.5912,-.5101;1.6298,1.1068,-.06;-.6801,1.7285,-.3202;3.5842,-.7872,.0804;.628,2.0885,-.1357;4.0231,.5071,.1615;3.0333,1.5718,.1332;5.5478,.6912,.3221;-.5532,-2.1275,-2.2346;-6.4482,-1.4272,.1576;-5.2821,-2.193,.999;-5.5238,.6336,-1.6668;-4.7263,-1.5833,-1.2838;-3.0812,1.8345,-1.6873;-3.3419,.3635,-2.6404;-2.6764,-2.0068,-.2051;-2.9701,-.8393,1.087;-4.0027,1.6913,.7682;-5.1926,2.5323,-.2138;1.8332,-3.1456,-.8363;-6.1581,1.786,1.9944;-7.0106,1.058,.6394;3.1019,-4.4248,.8804;3.4562,-2.8968,1.8123;1.0146,-2.4241,2.0652;.5879,-3.9561,1.1638;-6.5328,-.6774,2.3598;-4.8056,-.2786,2.316;4.3307,-1.5695,.1196;.912,3.1257,-.0046;-.8183,-3.1807,-2.339;-1.3453,-1.5049,-2.6614;.3883,-1.9321,-2.7597; moxifloxacin opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 R54 R55 R56 R57 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 25 26 26 29 29 29 23 21 29 27 28 28 11 12 19 10 18 30 31 14 20 24 10 11 13 32 12 33 34 35 36 37 15 38 39 16 17 40 18 41 42 17 43 44 45 46 47 48 21 23 21 22 25 27 25 26 49 50 27 28 51 52 53 1.3609 1.3779 1.4387 1.2439 1.256 1.2654 1.4697 1.4626 1.3921 1.5162 1.5166 1.0251 1.0249 1.4594 1.4011 1.3664 1.5418 1.5355 1.5401 1.0943 1.541 1.0916 1.0894 1.1001 1.0937 1.0987 1.5326 1.0961 1.094 1.5081 1.5012 1.0846 1.5221 1.0938 1.097 1.5083 1.0852 1.0847 1.0854 1.0847 1.0906 1.0909 1.4099 1.4137 1.4221 1.4153 1.4047 1.4911 1.3692 1.3691 1.082 1.0834 1.454 1.5441 1.0911 1.0942 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 21 11 11 12 10 10 10 18 18 30 14 14 20 10 10 10 11 11 13 7 7 7 9 9 12 6 6 6 9 9 34 6 6 6 10 10 36 9 9 9 15 15 38 8 8 8 16 17 13 13 13 18 18 41 14 14 17 17 43 14 14 16 16 45 7 7 7 15 15 47 6 6 21 8 8 21 2 2 19 20 20 25 1 1 19 8 8 26 22 22 23 24 24 27 3 3 22 4 4 5 2 2 2 51 51 52 2 6 6 6 7 7 7 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 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 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 29 29 29 29 29 29 29 12 19 19 18 30 31 30 31 31 20 24 24 11 13 32 13 32 32 9 12 33 12 33 33 9 34 35 34 35 35 10 36 37 36 37 37 15 38 39 38 39 39 16 17 40 40 40 18 41 42 41 42 42 43 44 43 44 44 45 46 45 46 46 15 47 48 47 48 48 21 23 23 21 22 22 19 20 20 25 27 27 19 25 25 26 49 49 23 50 50 27 28 28 22 26 26 5 26 26 51 52 53 52 53 53 113.8386 112.2801 125.0987 122.2243 115.959 108.0053 109.3373 108.1256 109.5993 105.2618 123.1956 117.8717 118.796 100.1505 112.8538 110.2725 111.9371 111.416 109.9141 113.2502 113.0315 104.8817 105.6848 110.116 109.9253 103.4022 111.541 111.0306 111.9952 110.8137 108.0641 102.5839 112.9502 110.6644 111.1296 112.2604 107.325 112.1444 109.4712 108.6697 109.7319 109.966 106.7022 119.0124 119.7242 113.9407 116.821 116.9907 111.1086 110.7547 110.6573 107.7792 109.6227 106.7822 116.8844 118.6641 119.1118 117.3628 114.4498 117.183 117.3058 117.0025 119.6568 114.7784 109.7055 106.1725 106.9327 113.0072 111.9378 108.7518 121.1876 121.8646 116.9456 123.2942 117.8496 118.7989 118.225 120.4594 121.3129 119.423 123.1632 117.4095 118.3991 118.9532 122.6466 127.0802 115.525 117.3908 120.3232 118.4003 121.2301 118.219 115.8153 125.9349 119.1089 126.3566 114.5139 126.9084 117.8727 115.2077 106.1669 111.166 110.7408 109.6338 109.585 109.4895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 29 29 21 21 21 12 12 12 19 19 19 11 11 11 19 19 19 11 11 12 12 18 18 18 30 30 30 31 31 31 10 10 10 30 30 30 31 31 31 20 20 20 24 24 24 14 14 24 24 14 14 20 20 11 11 11 13 13 13 32 32 32 10 10 10 13 13 13 32 32 32 10 10 10 11 11 11 32 32 32 7 7 7 9 9 9 33 33 33 9 9 9 38 38 38 39 39 39 8 8 40 40 8 8 40 40 13 13 13 41 41 41 42 42 42 43 43 44 44 6 6 23 23 6 6 21 21 8 8 22 22 8 8 21 21 20 20 27 27 20 20 25 25 1 1 19 19 8 8 49 49 24 24 28 28 24 24 27 27 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 21 21 29 29 29 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 20 20 20 20 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 19 20 51 52 53 9 34 35 9 34 35 10 36 37 10 36 37 21 23 21 23 9 12 33 9 12 33 9 12 33 15 47 48 15 47 48 15 47 48 16 17 40 16 17 40 21 22 21 22 26 49 26 49 7 12 33 7 12 33 7 12 33 6 34 35 6 34 35 6 34 35 15 38 39 15 38 39 15 38 39 6 36 37 6 36 37 6 36 37 18 41 42 18 41 42 18 41 42 43 44 43 44 45 46 45 46 7 47 48 7 47 48 7 47 48 45 46 45 46 2 20 2 20 1 25 1 25 2 19 2 19 25 27 25 27 23 50 23 50 3 26 3 26 22 50 22 50 27 28 27 28 3 22 3 22 4 5 4 5 78.1287 -101.2763 179.8408 -60.9895 60.961 24.0784 144.6078 -94.8002 -148.796 -28.2667 92.3253 0.0955 119.8066 -119.8399 173.2053 -67.0836 53.2699 -137.3911 43.1583 50.407 -129.0436 -46.041 74.1162 -166.1391 75.4298 -164.413 -44.6683 -170.5291 -50.3719 69.3728 52.8364 175.2573 -68.7553 -68.5702 53.8507 169.8381 177.1893 -60.3898 55.5976 -135.6111 -65.3994 80.2196 40.0811 110.2928 -104.0882 -14.1767 168.6148 170.1688 -7.0397 -170.6922 8.5644 5.1947 -175.5487 162.4482 38.1895 -80.484 43.2837 -80.975 160.3515 -80.0634 155.6779 37.0043 -37.023 -157.2429 82.0056 82.8092 -37.4107 -158.1622 -153.6591 86.1211 -34.6305 -49.7327 72.3066 -171.5114 -161.814 -39.7747 76.4073 73.8129 -164.1478 -47.9658 -148.7898 90.2398 -29.969 -24.3943 -145.3647 94.4265 94.406 -26.5644 -146.7732 57.5719 177.3288 -64.451 -64.3185 55.4384 173.6586 178.6064 -61.6367 56.5835 -140.7961 2.9127 2.368 146.0768 -1.3583 141.3312 -145.9643 -3.2748 -57.5375 -175.7997 61.0022 -179.0509 62.687 -60.5111 65.085 -53.1771 -176.3753 146.7168 0.4691 1.4697 -144.778 5.6703 -174.93 -174.8531 4.5465 1.9273 -178.4613 -177.5454 2.066 -6.3424 174.2712 170.841 -8.5454 -176.6688 4.1081 5.9938 -173.2294 0.3549 177.9071 179.6224 -2.8255 179.4979 1.0445 0.2601 -178.1932 175.0703 -2.4115 -4.539 177.9791 0.2599 178.362 -178.9846 -0.8824 178.456 -3.2219 0.5661 178.8882 -165.8355 13.0287 12.0991 -169.0367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00122 0.00189 0.00308 0.00415 0.00488 0.00525 0.00619 0.00703 0.00787 0.01054 0.01187 0.01325 0.01421 0.01573 0.01589 0.01729 0.01774 0.01830 0.01852 0.01965 0.02064 0.02270 0.02291 0.02346 0.02531 0.02634 0.02787 0.02970 0.03221 0.03306 0.03444 0.03616 0.03712 0.03764 0.03779 0.03946 0.03997 0.04078 0.04260 0.04370 0.04433 0.04577 0.04682 0.04805 0.05112 0.05377 0.05532 0.05905 0.05916 0.06109 0.06319 0.06713 0.07166 0.07315 0.07444 0.07581 0.07650 0.07803 0.07957 0.08694 0.08723 0.08772 0.08992 0.09358 0.09532 0.10079 0.10708 0.11584 0.11794 0.11832 0.12688 0.14236 0.16008 0.16837 0.17188 0.17704 0.17916 0.18123 0.18329 0.18524 0.18656 0.18947 0.19467 0.19827 0.19976 0.20107 0.20721 0.21216 0.21390 0.21675 0.22452 0.22609 0.23476 0.23816 0.24368 0.24640 0.24993 0.26202 0.26356 0.26804 0.27005 0.27412 0.27454 0.27813 0.28735 0.29496 0.29977 0.30779 0.31929 0.32488 0.32901 0.33266 0.33304 0.33481 0.33628 0.33908 0.34111 0.34165 0.34336 0.34431 0.34486 0.34726 0.34806 0.34822 0.35235 0.35379 0.35840 0.35913 0.35965 0.36134 0.36273 0.36294 0.36924 0.37367 0.37612 0.38797 0.40326 0.40939 0.42666 0.43110 0.43777 0.44245 0.44584 0.46147 0.50690 0.51930 0.52685 0.55654 0.57194 0.62224 0.73291 0.75149 Angle between quadratic step and forces= 78.35 degrees. 1 2 0.00000882 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 R54 R55 R56 R57 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.57178 2.60383 2.71871 2.35066 2.37342 2.39122 2.77742 2.76397 2.63077 2.86514 2.86597 1.93717 1.93669 2.75781 2.64771 2.58222 2.91367 2.90173 2.91037 2.06790 2.91215 2.06290 2.05866 2.07897 2.06674 2.07625 2.89615 2.07124 2.06731 2.84994 2.83683 2.04965 2.87633 2.06696 2.07304 2.85027 2.05078 2.04977 2.05114 2.04977 2.06086 2.06146 2.66436 2.67152 2.68738 2.67447 2.65452 2.81776 2.58739 2.58731 2.04471 2.04727 2.74762 2.91797 2.06180 2.06776 2.07036 1.98686 1.95966 2.18338 2.13322 2.02387 1.88505 1.90830 1.88715 1.91287 1.83716 2.15017 2.05725 2.07338 1.74796 1.96967 1.92462 1.95367 1.94458 1.91836 1.97659 1.97277 1.83053 1.84455 1.92189 1.91856 1.80471 1.94676 1.93785 1.95468 1.93406 1.88607 1.79043 1.97135 1.93146 1.93958 1.95931 1.87317 1.95729 1.91063 1.89664 1.91518 1.91927 1.86230 2.07716 2.08958 1.98864 2.03891 2.04187 1.93921 1.93303 1.93133 1.88110 1.91328 1.86370 2.04002 2.07108 2.07889 2.04837 1.99753 2.04523 2.04737 2.04208 2.08841 2.00326 1.91472 1.85306 1.86633 1.97235 1.95368 1.89808 2.11512 2.12694 2.04109 2.15189 2.05686 2.07343 2.06341 2.10241 2.11731 2.08432 2.14960 2.04918 2.06645 2.07613 2.14059 2.21797 2.01629 2.04886 2.10004 2.06648 2.11586 2.06331 2.02136 2.19798 2.07884 2.20534 1.99864 2.21497 2.05727 2.01075 1.85296 1.94021 1.93279 1.91347 1.91262 1.91095 1.36360 -1.76760 3.13881 -1.06447 1.06397 0.42025 2.52388 -1.65458 -2.59698 -0.49335 1.61138 0.00167 2.09102 -2.09160 3.02300 -1.17083 0.92973 -2.39793 0.75326 0.87977 -2.25224 -0.80357 1.29357 -2.89968 1.31650 -2.86955 -0.77961 -2.97629 -0.87916 1.21078 0.92217 3.05882 -1.20001 -1.19678 0.93987 2.96423 3.09254 -1.05400 0.97036 -2.36686 -1.14144 1.40010 0.69955 1.92497 -1.81668 -0.24743 2.94288 2.97001 -0.12287 -2.97914 0.14948 0.09067 -3.06390 2.83526 0.66653 -1.40471 0.75544 -1.41328 2.79866 -1.39737 2.71709 0.64585 -0.64617 -2.74441 1.43127 1.44529 -0.65294 -2.76045 -2.68186 1.50310 -0.60442 -0.86800 1.26199 -2.99344 -2.82419 -0.69420 1.33356 1.28828 -2.86492 -0.83716 -2.59687 1.57498 -0.52306 -0.42576 -2.53709 1.64805 1.64770 -0.46364 -2.56168 1.00482 3.09497 -1.12488 -1.12257 0.96758 3.03091 3.11727 -1.07576 0.98757 -2.45736 0.05084 0.04133 2.54952 -0.02371 2.46669 -2.54756 -0.05716 -1.00422 -3.06828 1.06469 -3.12503 1.09409 -1.05612 1.13595 -0.92812 -3.07833 2.56069 0.00819 0.02565 -2.52685 0.09897 -3.05310 -3.05176 0.07935 0.03364 -3.11474 -3.09875 0.03606 -0.11070 3.04161 2.98174 -0.14914 -3.08345 0.07170 0.10461 -3.02342 0.00619 3.10506 3.13500 -0.04931 3.13283 0.01823 0.00454 -3.11006 3.05555 -0.04209 -0.07922 3.10632 0.00454 3.11300 -3.12387 -0.01540 3.11465 -0.05623 0.00988 3.12219 -2.89438 0.22739 0.21117 -2.95025 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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2.07338 1.74796 1.96967 1.92462 1.95367 1.94458 1.91836 1.97659 1.97277 1.83053 1.84455 1.92189 1.91856 1.80471 1.94676 1.93785 1.95468 1.93406 1.88607 1.79043 1.97135 1.93146 1.93958 1.95931 1.87317 1.95729 1.91063 1.89664 1.91518 1.91927 1.86230 2.07716 2.08958 1.98864 2.03891 2.04188 1.93921 1.93303 1.93133 1.88110 1.91328 1.86370 2.04002 2.07108 2.07889 2.04837 1.99753 2.04523 2.04737 2.04208 2.08840 2.00326 1.91472 1.85306 1.86633 1.97235 1.95368 1.89808 2.11512 2.12694 2.04108 2.15189 2.05686 2.07343 2.06341 2.10241 2.11731 2.08432 2.14960 2.04918 2.06645 2.07612 2.14059 2.21797 2.01629 2.04886 2.10004 2.06648 2.11586 2.06331 2.02136 2.19798 2.07884 2.20534 1.99864 2.21497 2.05727 2.01075 1.85296 1.94021 1.93279 1.91347 1.91262 1.91095 1.36361 -1.76760 3.13883 -1.06445 1.06398 0.42025 2.52389 -1.65457 -2.59698 -0.49334 1.61139 0.00166 2.09101 -2.09161 3.02300 -1.17084 0.92973 -2.39793 0.75325 0.87976 -2.25224 -0.80357 1.29357 -2.89967 1.31650 -2.86955 -0.77961 -2.97629 -0.87915 1.21079 0.92217 3.05882 -1.20001 -1.19678 0.93987 2.96423 3.09254 -1.05400 0.97036 -2.36686 -1.14143 1.40010 0.69955 1.92498 -1.81668 -0.24743 2.94289 2.97001 -0.12287 -2.97915 0.14947 0.09066 -3.06390 2.83525 0.66653 -1.40471 0.75544 -1.41328 2.79866 -1.39737 2.71709 0.64584 -0.64617 -2.74441 1.43126 1.44529 -0.65294 -2.76045 -2.68186 1.50309 -0.60442 -0.86800 1.26199 -2.99344 -2.82419 -0.69420 1.33356 1.28828 -2.86492 -0.83716 -2.59687 1.57499 -0.52305 -0.42575 -2.53709 1.64806 1.64770 -0.46363 -2.56167 1.00482 3.09497 -1.12488 -1.12257 0.96758 3.03091 3.11727 -1.07576 0.98757 -2.45736 0.05084 0.04133 2.54952 -0.02371 2.46670 -2.54756 -0.05715 -1.00422 -3.06828 1.06469 -3.12503 1.09409 -1.05612 1.13595 -0.92812 -3.07833 2.56069 0.00819 0.02565 -2.52685 0.09897 -3.05311 -3.05176 0.07935 0.03364 -3.11473 -3.09875 0.03606 -0.11070 3.04160 2.98174 -0.14915 -3.08345 0.07170 0.10461 -3.02342 0.00619 3.10506 3.13500 -0.04931 3.13283 0.01823 0.00454 -3.11006 3.05555 -0.04209 -0.07922 3.10632 0.00454 3.11301 -3.12387 -0.01540 3.11465 -0.05623 0.00988 3.12219 -2.89440 0.22738 0.21115 -2.95026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000050 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.855972e-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 R54 R55 R56 R57 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 25 26 26 29 29 29 23 21 29 27 28 28 11 12 19 10 18 30 31 14 20 24 10 11 13 32 12 33 34 35 36 37 15 38 39 16 17 40 18 41 42 17 43 44 45 46 47 48 21 23 21 22 25 27 25 26 49 50 27 28 51 52 53 1.3609 1.3779 1.4387 1.2439 1.256 1.2654 1.4697 1.4626 1.3921 1.5162 1.5166 1.0251 1.0249 1.4594 1.4011 1.3664 1.5418 1.5355 1.5401 1.0943 1.541 1.0916 1.0894 1.1001 1.0937 1.0987 1.5326 1.0961 1.094 1.5081 1.5012 1.0846 1.5221 1.0938 1.097 1.5083 1.0852 1.0847 1.0854 1.0847 1.0906 1.0909 1.4099 1.4137 1.4221 1.4153 1.4047 1.4911 1.3692 1.3691 1.082 1.0834 1.454 1.5441 1.0911 1.0942 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 21 11 11 12 10 10 10 18 18 30 14 14 20 10 10 10 11 11 13 7 7 7 9 9 12 6 6 6 9 9 34 6 6 6 10 10 36 9 9 9 15 15 38 8 8 8 16 17 13 13 13 18 18 41 14 14 17 17 43 14 14 16 16 45 7 7 7 15 15 47 6 6 21 8 8 21 2 2 19 20 20 25 1 1 19 8 8 26 22 22 23 24 24 27 3 3 22 4 4 5 2 2 2 51 51 52 2 6 6 6 7 7 7 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 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 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 29 29 29 29 29 29 29 12 19 19 18 30 31 30 31 31 20 24 24 11 13 32 13 32 32 9 12 33 12 33 33 9 34 35 34 35 35 10 36 37 36 37 37 15 38 39 38 39 39 16 17 40 40 40 18 41 42 41 42 42 43 44 43 44 44 45 46 45 46 46 15 47 48 47 48 48 21 23 23 21 22 22 19 20 20 25 27 27 19 25 25 26 49 49 23 50 50 27 28 28 22 26 26 5 26 26 51 52 53 52 53 53 113.8386 112.2801 125.0987 122.2243 115.959 108.0053 109.3373 108.1256 109.5993 105.2618 123.1956 117.8717 118.796 100.1505 112.8538 110.2725 111.9371 111.416 109.9141 113.2502 113.0315 104.8817 105.6848 110.116 109.9253 103.4022 111.541 111.0306 111.9952 110.8137 108.0641 102.5839 112.9502 110.6644 111.1296 112.2604 107.325 112.1444 109.4712 108.6697 109.7319 109.966 106.7022 119.0124 119.7242 113.9407 116.821 116.9907 111.1086 110.7547 110.6573 107.7792 109.6227 106.7822 116.8844 118.6641 119.1118 117.3628 114.4498 117.183 117.3058 117.0025 119.6568 114.7784 109.7055 106.1725 106.9327 113.0072 111.9378 108.7518 121.1876 121.8646 116.9456 123.2942 117.8496 118.7989 118.225 120.4594 121.3129 119.423 123.1632 117.4095 118.3991 118.9532 122.6466 127.0802 115.525 117.3908 120.3232 118.4003 121.2301 118.219 115.8153 125.9349 119.1089 126.3566 114.5139 126.9084 117.8727 115.2077 106.1669 111.166 110.7408 109.6338 109.585 109.4895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 29 29 21 21 21 12 12 12 19 19 19 11 11 11 19 19 19 11 11 12 12 18 18 18 30 30 30 31 31 31 10 10 10 30 30 30 31 31 31 20 20 20 24 24 24 14 14 24 24 14 14 20 20 11 11 11 13 13 13 32 32 32 10 10 10 13 13 13 32 32 32 10 10 10 11 11 11 32 32 32 7 7 7 9 9 9 33 33 33 9 9 9 38 38 38 39 39 39 8 8 40 40 8 8 40 40 13 13 13 41 41 41 42 42 42 43 43 44 44 6 6 23 23 6 6 21 21 8 8 22 22 8 8 21 21 20 20 27 27 20 20 25 25 1 1 19 19 8 8 49 49 24 24 28 28 24 24 27 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 21 21 29 29 29 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 20 20 20 20 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 19 20 51 52 53 9 34 35 9 34 35 10 36 37 10 36 37 21 23 21 23 9 12 33 9 12 33 9 12 33 15 47 48 15 47 48 15 47 48 16 17 40 16 17 40 21 22 21 22 26 49 26 49 7 12 33 7 12 33 7 12 33 6 34 35 6 34 35 6 34 35 15 38 39 15 38 39 15 38 39 6 36 37 6 36 37 6 36 37 18 41 42 18 41 42 18 41 42 43 44 43 44 45 46 45 46 7 47 48 7 47 48 7 47 48 45 46 45 46 2 20 2 20 1 25 1 25 2 19 2 19 25 27 25 27 23 50 23 50 3 26 3 26 22 50 22 50 27 28 27 28 3 22 3 22 4 5 4 78.1287 -101.2763 179.8408 -60.9895 60.961 24.0784 144.6078 -94.8002 -148.796 -28.2667 92.3253 0.0955 119.8066 -119.8399 173.2053 -67.0836 53.2699 -137.3911 43.1583 50.407 -129.0436 -46.041 74.1162 -166.1391 75.4298 -164.413 -44.6683 -170.5291 -50.3719 69.3728 52.8364 175.2573 -68.7553 -68.5702 53.8507 169.8381 177.1893 -60.3898 55.5976 -135.6111 -65.3994 80.2196 40.0811 110.2928 -104.0882 -14.1767 168.6148 170.1688 -7.0397 -170.6922 8.5644 5.1947 -175.5487 162.4482 38.1895 -80.484 43.2837 -80.975 160.3515 -80.0634 155.6779 37.0043 -37.023 -157.2429 82.0056 82.8092 -37.4107 -158.1622 -153.6591 86.1211 -34.6305 -49.7327 72.3066 -171.5114 -161.814 -39.7747 76.4073 73.8129 -164.1478 -47.9658 -148.7898 90.2398 -29.969 -24.3943 -145.3647 94.4265 94.406 -26.5644 -146.7732 57.5719 177.3288 -64.451 -64.3185 55.4384 173.6586 178.6064 -61.6367 56.5835 -140.7961 2.9127 2.368 146.0768 -1.3583 141.3312 -145.9643 -3.2748 -57.5375 -175.7997 61.0022 -179.0509 62.687 -60.5111 65.085 -53.1771 -176.3753 146.7168 0.4691 1.4697 -144.778 5.6703 -174.93 -174.8531 4.5465 1.9273 -178.4613 -177.5454 2.066 -6.3424 174.2712 170.841 -8.5454 -176.6688 4.1081 5.9938 -173.2294 0.3549 177.9071 179.6224 -2.8255 179.4979 1.0445 0.2601 -178.1932 175.0703 -2.4115 -4.539 177.9791 0.2599 178.362 -178.9846 -0.8824 178.456 -3.2219 0.5661 178.8882 -165.8355 13.0287 12.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 53 53 53 1.00e+00 60 F 0.3440486 0.0892679 0.0773493 1 -1379.65311665 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 4.76D-14 1.00D-09 XBig12= 3.68D+02 8.92D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 4.76D-14 1.00D-09 XBig12= 9.82D+01 9.58D-01. 159 vectors produced by pass 2 Test12= 4.76D-14 1.00D-09 XBig12= 6.80D-01 6.48D-02. 159 vectors produced by pass 3 Test12= 4.76D-14 1.00D-09 XBig12= 2.62D-03 3.73D-03. 159 vectors produced by pass 4 Test12= 4.76D-14 1.00D-09 XBig12= 5.91D-06 1.89D-04. 108 vectors produced by pass 5 Test12= 4.76D-14 1.00D-09 XBig12= 7.51D-09 6.64D-06. 25 vectors produced by pass 6 Test12= 4.76D-14 1.00D-09 XBig12= 8.21D-12 1.76D-07. 3 vectors produced by pass 7 Test12= 4.76D-14 1.00D-09 XBig12= 8.46D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.35D-15 Solved reduced A of dimension 931 with 162 vectors. Isotropic polarizability for W= 0.000000 341.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT28478.600S 2018-04-14T18:54:48.000 -14.47603 -14.39705 -14.35743 -10.27220 -10.26895 -10.26072 -10.25451 -10.24768 -10.24578 -10.24309 -10.24049 -10.23749 -10.23507 -10.23332 -10.22664 -10.22473 -10.21573 -10.20783 -10.19838 -10.19705 -10.19473 -10.19320 -10.19194 -10.16691 -1.22178 -1.06053 -1.02749 -0.99688 -0.98285 -0.97900 -0.95942 -0.89205 -0.86932 -0.85220 -0.82763 -0.81093 -0.77757 -0.75748 -0.75090 -0.74836 -0.70499 -0.69093 -0.65609 -0.64824 -0.64259 -0.63424 -0.61951 -0.60436 -0.60110 -0.58159 -0.56916 -0.55742 -0.54838 -0.54226 -0.53600 -0.52125 -0.50626 -0.49956 -0.49474 -0.49081 -0.47905 -0.47304 -0.47043 -0.46082 -0.45843 -0.45205 -0.44919 -0.43944 -0.43760 -0.42508 -0.42189 -0.41987 -0.41528 -0.41341 -0.40236 -0.39715 -0.39623 -0.38574 -0.38153 -0.37610 -0.37214 -0.36885 -0.36214 -0.35878 -0.35432 -0.35079 -0.34872 -0.34410 -0.33658 -0.33132 -0.30958 -0.30126 -0.28208 -0.26862 -0.24961 -0.23389 -0.20977 -0.20793 -0.20500 -0.19895 -0.18762 -0.03910 -0.01417 0.01506 0.02720 0.05978 0.06520 0.07167 0.08297 0.09671 0.10195 0.10532 0.10899 0.11476 0.11659 0.12472 0.12649 0.12877 0.13440 0.13713 0.13745 0.14538 0.14692 0.15591 0.15744 0.16092 0.16166 0.16487 0.17504 0.18100 0.18548 0.18857 0.19352 0.19862 0.20659 0.20811 0.21095 0.21954 0.22601 0.22856 0.23774 0.24139 0.24599 0.25339 0.25382 0.26319 0.26466 0.27326 0.28155 0.28999 0.30484 0.30554 0.32198 0.33311 0.36538 0.36682 0.38486 0.40327 0.41432 0.44195 0.45195 0.45397 0.47007 0.47514 0.47801 0.48293 0.49459 0.49626 0.50180 0.50781 0.51145 0.51607 0.52448 0.53245 0.53467 0.54045 0.54214 0.54887 0.55903 0.56403 0.57168 0.57898 0.58186 0.58971 0.59128 0.59975 0.60586 0.60958 0.61815 0.62484 0.62642 0.63193 0.63396 0.63638 0.64596 0.65005 0.65971 0.66241 0.67119 0.67531 0.68468 0.69657 0.70207 0.70514 0.71368 0.71803 0.71901 0.72047 0.73122 0.74855 0.75144 0.75473 0.76944 0.77689 0.78031 0.78932 0.79635 0.79889 0.80356 0.80821 0.81150 0.81751 0.82738 0.83260 0.83855 0.84307 0.84603 0.85068 0.85190 0.85695 0.85930 0.86911 0.87295 0.88215 0.89091 0.90204 0.90526 0.90693 0.90913 0.91737 0.91941 0.92404 0.93133 0.94298 0.94690 0.94785 0.95791 0.95971 0.97195 0.97377 0.99021 1.00377 1.01205 1.01607 1.02498 1.02761 1.03556 1.04912 1.05807 1.06697 1.07694 1.09014 1.10620 1.11492 1.12277 1.13067 1.14504 1.16258 1.17020 1.17427 1.18455 1.20475 1.21469 1.22479 1.22733 1.23522 1.25249 1.26073 1.27198 1.28601 1.28699 1.29953 1.30327 1.31607 1.32804 1.33429 1.33720 1.35697 1.37073 1.37872 1.39412 1.40611 1.40832 1.41547 1.42427 1.43360 1.44115 1.44450 1.44964 1.47922 1.49040 1.50174 1.51897 1.53122 1.54208 1.56009 1.57123 1.57659 1.58337 1.59190 1.60607 1.61060 1.61855 1.62674 1.64822 1.64986 1.67232 1.68175 1.68683 1.69415 1.71463 1.71859 1.72242 1.72599 1.73682 1.73822 1.74362 1.74971 1.75917 1.77515 1.77724 1.78951 1.79749 1.80472 1.80588 1.81287 1.81690 1.83263 1.83985 1.84555 1.85159 1.85488 1.85668 1.86733 1.87086 1.87486 1.87811 1.88835 1.90232 1.90868 1.91233 1.91986 1.92789 1.93124 1.93681 1.94083 1.94333 1.95062 1.95790 1.96090 1.96723 1.97549 1.98580 1.99452 2.00256 2.00926 2.01869 2.02554 2.03505 2.03671 2.04541 2.05813 2.06656 2.06976 2.07570 2.08340 2.08855 2.09839 2.11302 2.11529 2.11793 2.12470 2.13162 2.13765 2.14074 2.14674 2.15238 2.15385 2.17799 2.17928 2.19038 2.19551 2.20979 2.21302 2.22662 2.23194 2.24191 2.24532 2.25966 2.26969 2.27513 2.28694 2.29466 2.30225 2.31242 2.31677 2.32112 2.32785 2.33810 2.34338 2.34755 2.37553 2.37894 2.38603 2.38914 2.40862 2.41702 2.42866 2.43669 2.44806 2.45711 2.47001 2.47122 2.47200 2.47857 2.48301 2.49789 2.50855 2.51439 2.52182 2.53064 2.54158 2.54787 2.55687 2.56377 2.57417 2.58063 2.58581 2.59688 2.60139 2.61430 2.62288 2.62824 2.63758 2.64360 2.64994 2.65212 2.67189 2.67431 2.69243 2.70091 2.71201 2.71782 2.72295 2.72912 2.73562 2.73828 2.76007 2.76085 2.76638 2.77675 2.78303 2.79568 2.80638 2.81543 2.82068 2.82832 2.83521 2.83671 2.85162 2.85623 2.86220 2.86514 2.87999 2.89167 2.90065 2.90515 2.91216 2.92040 2.92668 2.93312 2.94644 2.94827 2.96498 2.98364 2.99583 3.03371 3.04829 3.06387 3.10648 3.10988 3.13628 3.15263 3.19909 3.20715 3.22199 3.25044 3.25832 3.26527 3.27876 3.28693 3.30793 3.31266 3.32342 3.34904 3.36680 3.38532 3.38760 3.40416 3.42596 3.43021 3.44575 3.46145 3.47345 3.48355 3.48825 3.50242 3.54373 3.58343 3.60477 3.66137 3.90896 4.00616 4.04596 4.10763 4.12741 4.13154 4.17315 4.22677 4.24707 4.34062 4.36209 4.39755 4.40778 4.42507 4.44460 4.45993 4.47555 4.48996 4.57289 4.60322 4.63061 4.64488 4.66136 4.70145 4.75183 4.81909 4.84463 4.95462 5.72898 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 51 52 53 F O O O O N 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 H H H -0.305626 -0.553500 -0.595393 -0.650457 -0.669735 -0.556815 -0.487248 -0.575018 -0.100456 -0.024657 -0.022924 0.004616 -0.190493 0.062273 -0.208751 -0.252487 -0.211897 -0.096023 0.232195 0.303735 0.268938 -0.011257 0.321584 0.097361 -0.199091 -0.090206 0.345577 0.472056 -0.089609 0.373374 0.375573 0.133749 0.182410 0.134919 0.118836 0.147192 0.129248 0.125101 0.131233 0.137161 0.146792 0.135747 0.132531 0.135535 0.130416 0.126250 0.180101 0.179254 0.134280 0.112261 0.133051 0.126600 0.121693 -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 26 27 28 29 F O O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.305626 -0.553500 -0.595393 -0.650457 -0.669735 -0.556815 0.261699 -0.575018 0.033294 0.157753 0.230831 0.281057 0.065841 0.199434 0.073788 0.015579 0.044769 0.263331 0.232195 0.303735 0.268938 -0.011257 0.321584 0.231641 -0.086830 -0.090206 0.345577 0.472056 0.291735 0.00000 443.880 13.036 366.884 25.297 10.228 213.593 465.100 17.787 461.050 29.514 18.991 246.310 -4.3682 -0.0004 0.0008 0.0009 4.1213 6.0923 22.0477 28.5815 30.9520 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9122 28.0611 30.7105 44.6534 63.0009 66.4405 81.2640 89.1275 90.9492 107.9105 124.0624 137.7913 141.7639 156.0885 170.2129 182.6982 201.6982 221.0802 240.8326 261.2511 280.5629 292.5770 315.0619 332.0753 341.9939 358.1129 362.6065 370.6284 381.0014 391.4106 417.5258 428.2193 447.9658 475.7182 483.1342 490.0288 536.3610 548.5664 559.0965 587.5579 621.0387 646.3861 652.7122 661.3102 708.7060 724.2299 738.1325 753.7991 766.8958 779.0282 783.5614 808.8628 831.6454 838.0358 844.5962 845.2682 855.8218 861.6743 905.5710 907.4331 920.6054 946.8511 955.5948 976.3383 977.4093 985.1444 992.9154 1005.4919 1026.0808 1038.2527 1046.1058 1065.1499 1067.0279 1069.1455 1077.2501 1089.2382 1110.6520 1132.5529 1135.0485 1146.3561 1150.5809 1169.5488 1187.9051 1197.0700 1198.1698 1203.0212 1209.6339 1211.7542 1226.5532 1228.5242 1266.2020 1291.3226 1294.2200 1307.9209 1309.7298 1313.2172 1325.4430 1339.5575 1359.3015 1360.2463 1365.4367 1377.7751 1385.2139 1392.2737 1394.5761 1399.5487 1406.2260 1410.6844 1423.8558 1446.2294 1468.0703 1471.6440 1473.6027 1487.8428 1490.0465 1495.3115 1501.0012 1507.5674 1508.9075 1514.8351 1515.9451 1532.3530 1547.2143 1576.2672 1628.7488 1643.6154 1660.2042 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