Gaussian 16 GINC-PAULA08 HU716XARE [B12Cl11(NHCHO)](2-) ES64L-G16RevC.02 22-Feb-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 136 136 955 (5D, 7F) def2TZVPP 78 78 C1[X(CH2B12Cl11NO)] C1[X(CH2B12Cl11NO)] RB3LYP def2TZVPP FOpt #P B3LYP/def2TZVPP Opt=(CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Freq SCF=(Conver=10) Integral=(SuperFineGrid,Acc2E=13) 561.7318 -2 1 AuxInfo=1/0/N:26;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;28;25;27/rA:28nB0B0B0B0B0B0B0B0B0B0B0B0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0N0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2089,-.0803,1.012;1.5859,.0769,-.9461;-1.1809,-.6786,-.6761;-1.0605,1.0573,-.3647;-.2548,-1.5215,.5838;-.0589,1.2777,1.0865;.4559,-.3132,1.6624;-.0424,.312,-1.6216;.4484,-1.2955,-1.0346;.6457,1.5346,-.526;1.4629,-1.0648,.4144;1.5849,.6821,.7282;3.0583,.16,-1.9803;-2.651,-1.4152,-1.42;-2.4005,2.1938,-.7693;-.76,-3.1456,1.1997;-.359,2.6394,2.24;.6895,-.6458,3.4231;-.3008,.6444,-3.3727;.7161,-2.6764,-2.1603;1.1246,3.1707,-1.1092;2.7972,-2.2046,.8227;3.0503,1.4187,1.474;-2.4144,-.1471,1.8536;-2.4456,.5883,2.5466;-5.1455,-.6047,.9156;-2.5106,-1.0357,2.3253;-5.4445,.3503,.3946; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/hu716xare/8295000/Gau-1027839.inp" -scrdir="/work/users/hu716xare/8295000/" Mem=170GB CPU=0,16,18-79 Chk=/home/sc.uni-leipzig.de/hu716xare/g16/chk/B12Cl11NH2CO_109a_TZ2.chk #P B3LYP/def2TZVPP Opt=(CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Fr 1/7=1,10=4,18=20,19=15,26=5,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,27=13,30=1,71=2,74=-5,75=-7,124=41,140=1/1,2,3 4//1 5/5=2,6=10,38=5,87=13/2 8/6=4,10=90,11=11,87=13/1 11/6=1,8=1,9=11,15=111,16=1,87=13/1,2,10 10/6=1,13=1,87=13/2 6/7=2,8=2,9=2,10=2,28=1,87=13/1 7/10=1,25=1,87=13/1,2,3,16 1/7=1,10=4,18=20,19=15,26=5/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,27=13,30=1,71=1,74=-5,75=-7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=10,38=5,87=13/2 7/87=13/1,2,3,16 1/7=1,18=20,19=15,26=5/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,87=13/1 99/9=1/99 [B12Cl11(NHCHO)](2-) 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 11 11 11 11 11 11 11 11 11 11 11 11 35 35 35 35 35 35 35 35 35 35 35 14 1 12 1 16 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 1.0078250 12.0000000 1.0078250 15.9949146 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /software/all/Gaussian/g16.C02/bin/l101.exe) 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 24 24 24 26 26 3 4 5 6 7 24 8 9 10 11 12 13 4 5 8 9 14 6 8 10 15 7 9 11 16 7 10 12 17 11 12 18 9 10 19 11 20 12 21 12 22 23 25 26 27 27 28 1.7912 1.792 1.7807 1.781 1.8025 1.4718 1.7786 1.7847 1.7848 1.7802 1.7803 1.8012 1.7677 1.7764 1.7808 1.7787 1.8048 1.777 1.781 1.7791 1.8031 1.7688 1.779 1.7855 1.8089 1.7685 1.7784 1.7848 1.8097 1.771 1.7715 1.807 1.7803 1.7802 1.801 1.7838 1.8016 1.7837 1.8017 1.7791 1.8017 1.8017 1.011 2.9237 1.0106 3.0192 1.1282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 12 1 1 1 4 4 4 5 5 8 9 1 1 1 3 3 3 6 6 8 10 1 1 1 3 3 3 7 7 9 11 1 1 1 4 4 4 7 7 10 12 1 1 1 5 5 5 6 6 11 12 2 2 2 3 3 4 4 9 9 10 2 2 2 3 3 5 5 8 8 11 2 2 2 4 4 6 6 8 8 12 2 2 2 5 5 7 7 9 9 12 2 2 2 6 6 7 7 10 10 11 1 1 1 25 25 24 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 26 26 6 7 24 5 7 24 6 24 24 24 11 12 13 10 12 13 11 13 13 13 8 9 14 5 9 14 8 14 14 14 8 10 15 6 10 15 8 15 15 15 9 11 16 7 11 16 9 16 16 16 10 12 17 7 12 17 10 17 17 17 11 12 18 6 12 18 11 18 18 18 3 4 19 10 19 9 19 10 19 19 3 5 20 11 20 8 20 11 20 20 4 6 21 12 21 8 21 12 21 21 5 7 22 12 22 9 22 12 22 22 6 7 23 11 23 10 23 11 23 23 25 26 27 26 27 28 28 106.4987 106.4082 122.4489 106.5409 106.426 122.4043 106.3338 122.6615 122.6543 122.982 108.166 108.1646 121.6141 107.6946 107.9211 121.8735 107.9093 121.8731 121.66 121.6516 108.9433 108.6714 120.7993 107.7927 108.2857 121.9278 107.894 121.5555 121.9311 121.4342 108.8954 108.6242 120.7328 107.6997 108.2274 121.9291 107.8217 121.6001 122.0207 121.5524 109.1302 109.3447 119.6805 108.5297 108.2322 121.4619 108.0075 121.1938 122.2899 122.0498 109.1523 109.3817 119.5591 108.5708 108.289 121.3582 108.0521 121.1709 122.3396 122.1281 109.0087 109.0105 119.656 107.3947 108.5601 121.3604 108.53 121.3653 122.3467 122.336 108.0642 108.0957 121.6728 107.5983 121.8177 107.6219 121.7998 108.096 121.791 121.8114 107.8876 107.7292 121.7141 108.2033 121.8653 107.8027 121.9879 107.9319 121.8056 121.4748 107.9042 107.7064 121.6985 108.2401 121.8619 107.7979 122.0089 107.9408 121.8131 121.4446 107.6404 107.7978 121.8513 107.4827 121.9468 107.6929 121.9932 108.0148 121.5669 122.0335 107.6254 107.7776 121.8568 107.453 121.979 107.6842 121.9882 108.0095 121.5946 122.0195 112.5936 126.0729 112.6259 107.7585 108.4626 105.2621 124.5923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 4 4 4 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 3 3 3 4 4 4 24 24 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 9 9 9 11 11 11 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 5 5 5 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 1 1 1 3 3 3 15 15 15 3 3 3 9 9 9 16 16 16 1 1 1 7 7 7 16 16 16 1 1 1 3 3 3 16 16 16 4 4 4 10 10 10 17 17 17 1 1 1 7 7 7 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 4 4 4 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 3 3 3 8 8 8 20 20 20 4 4 4 8 8 8 21 21 21 5 5 5 9 9 9 22 22 22 1 25 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 24 24 26 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 26 26 27 8 9 14 8 9 14 8 9 14 8 10 15 8 10 15 8 10 15 9 11 16 9 11 16 9 11 16 10 12 17 10 12 17 10 12 17 11 12 18 11 12 18 11 12 18 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 3 4 19 3 4 19 3 4 19 3 5 20 3 5 20 3 5 20 4 6 21 4 6 21 4 6 21 5 7 22 5 7 22 5 7 22 6 7 23 6 7 23 6 7 23 6 10 15 6 10 15 6 10 15 7 11 16 7 11 16 7 11 16 2 10 19 2 10 19 2 10 19 2 11 20 2 11 20 2 11 20 7 12 17 7 12 17 7 12 17 2 9 19 2 9 19 2 9 19 2 12 21 2 12 21 2 12 21 6 12 18 6 12 18 6 12 18 2 8 20 2 8 20 2 8 20 2 12 22 2 12 22 2 12 22 5 11 18 5 11 18 5 11 18 2 8 21 2 8 21 2 8 21 2 11 23 2 11 23 2 11 23 2 9 22 2 9 22 2 9 22 2 10 23 2 10 23 2 10 23 5 11 20 5 11 20 5 11 20 6 12 21 6 12 21 6 12 21 7 12 22 7 12 22 7 12 22 7 11 23 7 11 23 7 11 23 6 10 23 6 10 23 6 10 23 28 28 28 -0.5822 63.2073 -149.4074 -62.5189 1.2706 148.6559 148.1969 -148.0135 -0.6282 0.5413 -63.2102 149.3554 62.5054 -1.2461 -148.6805 -148.2526 147.9958 0.5615 -0.9174 63.0995 -148.9675 -63.3822 0.6347 148.5677 147.777 -148.2061 -0.2731 0.959 -63.0933 148.9515 63.4159 -0.6365 -148.5917 -147.7405 148.2072 0.252 -1.1411 63.0283 -149.0653 -63.0409 1.1285 149.0349 147.9388 -147.8918 0.0146 -151.2938 -15.9064 85.6782 -79.7657 55.6217 157.2063 136.3889 -88.2237 13.3609 -7.472 127.9155 -130.5 64.4466 -160.166 -58.5814 0.2534 63.1942 -148.2672 -63.2004 -0.2596 148.279 148.5362 -148.523 0.0156 0.2011 -63.0602 148.5826 63.6061 0.3447 -148.0125 -148.1252 148.6134 0.2562 -0.2232 63.0639 -148.6009 -63.6317 -0.3446 147.9907 148.1033 -148.6096 -0.2744 -0.5097 -63.4559 147.836 62.8785 -0.0677 -148.7758 -148.775 148.2788 -0.4293 0.5395 63.4737 -147.8539 -62.8578 0.0764 148.7488 148.7887 -148.2771 0.3953 0.0389 63.4704 -147.8421 -63.4676 -0.0361 148.6514 147.9858 -148.5826 0.1049 -0.7168 -64.0606 147.0073 62.9245 -0.4192 -149.3513 -148.8076 147.8486 -1.0834 63.5749 -0.0079 -147.9595 0.1029 -63.4798 148.5685 -148.0209 148.3964 0.4447 -64.2315 -0.9387 147.4448 -0.1027 63.1902 -148.4264 148.6296 -148.0776 0.3059 0.6536 64.0536 -146.9287 -62.9422 0.4578 149.4755 148.6621 -147.9379 1.0798 -63.5539 0.0332 147.9556 -0.1227 63.4643 -148.6133 148.112 -148.301 -0.3786 64.2159 0.9117 -147.4688 0.1609 -63.1433 148.4762 -148.668 148.0278 -0.3527 1.1142 -62.8929 147.18 64.6954 0.6884 -149.2387 -146.7128 149.2801 -0.647 64.1364 0.9505 -147.6114 -0.6356 -63.8214 147.6166 -148.8099 148.0042 -0.5577 -63.6836 -0.3975 148.0074 0.5743 63.8604 -147.7347 149.2862 -147.4277 0.9772 -1.0904 62.9419 -147.1543 -64.7064 -0.6741 149.2298 146.564 -149.4037 0.5002 -64.1583 -0.9775 147.6257 0.6268 63.8076 -147.5892 148.9133 -147.906 0.6973 63.6767 0.4014 -147.9768 -0.6168 -63.8921 147.7297 -149.3468 147.3779 -1.0003 64.0203 0.5804 -147.3254 0.4585 -62.9814 149.1128 -149.0894 147.4707 -0.4351 -64.023 -0.5838 147.3544 -0.4729 62.9663 -149.0955 149.1007 -147.4601 0.4782 -0.5989 -64.1418 148.0323 62.7185 -0.8244 -148.6503 -148.5248 147.9323 0.1064 0.5998 64.1293 -148.0777 -62.697 0.8324 148.6254 148.5539 -147.9166 -0.1236 0.2184 -63.0139 148.2893 63.7332 0.501 -148.1959 -148.313 148.4548 -0.2421 -0.2001 63.0042 -148.2906 -63.7261 -0.5218 148.1833 148.3383 -148.4574 0.2477 -0.0024 -63.0953 148.3603 63.1057 0.0128 -148.5316 -148.3739 148.5332 -0.0113 -72.047 65.0428 8.171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 1098 A 955 A 1558 1098 4526.7889569916 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00116 0.00137 0.00299 0.00917 0.01025 0.01090 0.01300 0.01311 0.01316 0.01343 0.01349 0.01441 0.01446 0.01460 0.01465 0.01492 0.01520 0.01528 0.01537 0.01552 0.01560 0.01607 0.01639 0.01755 0.01765 0.01788 0.01885 0.01894 0.01914 0.01931 0.01946 0.01960 0.01997 0.02006 0.02038 0.02574 0.02592 0.02629 0.03735 0.03813 0.03846 0.03957 0.04019 0.04028 0.04051 0.04061 0.04320 0.05445 0.05465 0.05494 0.05642 0.06876 0.06883 0.06948 0.07052 0.07546 0.07582 0.07693 0.07777 0.07973 0.09166 0.09425 0.19217 0.19344 0.19488 0.19639 0.19790 0.19903 0.19944 0.20067 0.20086 0.20106 0.20583 0.32463 0.44362 0.45343 1.23284 -4.77037841e-15 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 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 3.38520 3.38650 3.36500 3.36467 3.40734 2.78071 3.36082 3.37272 3.37309 3.36411 3.36395 3.40384 3.33996 3.35734 3.36512 3.36106 3.41055 3.35814 3.36605 3.36205 3.40704 3.34192 3.36157 3.37390 3.41876 3.34196 3.36084 3.37347 3.41989 3.34651 3.34678 3.41473 3.36435 3.36376 3.40331 3.37085 3.40459 3.37119 3.40461 3.36193 3.40473 3.40474 1.91023 5.54681 1.90973 5.71696 2.13181 1.85862 1.85683 2.13784 1.85939 1.85744 2.13751 1.85557 2.14018 2.14093 2.14559 1.88806 1.88797 2.12240 1.87947 1.88351 2.12719 1.88353 2.12708 2.12329 2.12320 1.90154 1.89665 2.10902 1.88124 1.89026 2.12871 1.88294 2.12134 2.12788 2.11840 1.90062 1.89566 2.10751 1.87946 1.88875 2.12844 1.88162 2.12240 2.12964 2.12120 1.90485 1.90898 2.08782 1.89453 1.88911 2.11921 1.88518 2.11528 2.13463 2.13082 1.90524 1.90931 2.08674 1.89535 1.89003 2.11835 1.88566 2.11460 2.13517 2.13115 1.90269 1.90258 2.08798 1.87397 1.89484 2.11804 1.89458 2.11813 2.13552 2.13544 1.88610 1.88678 2.12355 1.87776 2.12608 1.87823 2.12585 1.88669 2.12557 2.12617 1.88290 1.88002 2.12430 1.88883 2.12704 1.88153 2.12919 1.88386 2.12600 2.11979 1.88340 1.87972 2.12401 1.88936 2.12690 1.88145 2.12949 1.88381 2.12614 2.11942 1.87851 1.88120 2.12681 1.87551 2.12865 1.87950 2.12920 1.88510 2.12189 2.12994 1.87831 1.88115 2.12691 1.87534 2.12876 1.87945 2.12914 1.88520 2.12193 2.12997 1.96529 2.18758 1.96719 1.89314 1.89744 1.83769 2.17554 -0.01012 1.10332 -2.60848 -1.09097 0.02247 2.59385 2.58787 -2.58187 -0.01049 0.00933 -1.10313 2.60719 1.09035 -0.02211 -2.59497 -2.58796 2.58276 0.00990 -0.01623 1.10126 -2.59941 -1.10659 0.01090 2.59342 2.58003 -2.58567 -0.00315 0.01690 -1.10109 2.60010 1.10700 -0.01098 -2.59298 -2.57990 2.58529 0.00329 -0.02016 1.10003 -2.60181 -1.10021 0.01998 2.60132 2.58121 -2.58179 -0.00045 -2.68473 -0.31609 1.44406 -1.43577 0.93287 2.69303 2.33613 -1.57842 0.18174 -0.17311 2.19553 -2.32750 1.08173 -2.83282 -1.07266 0.00466 1.10301 -2.58741 -1.10295 -0.00460 2.58817 2.59262 -2.59222 0.00055 0.00368 -1.10061 2.59343 1.11041 0.00612 -2.58303 -2.58499 2.59391 0.00476 -0.00401 1.10056 -2.59386 -1.11066 -0.00609 2.58268 2.58470 -2.59391 -0.00514 -0.00939 -1.10777 2.58016 1.09691 -0.00147 -2.59673 -2.59700 2.58780 -0.00746 0.00962 1.10800 -2.57997 -1.09694 0.00144 2.59665 2.59693 -2.58787 0.00734 0.00073 1.10777 -2.58060 -1.10758 -0.00053 2.59428 2.58340 -2.59275 0.00207 -0.01300 -1.11868 2.56481 1.09795 -0.00772 -2.60742 -2.59851 2.57899 -0.02070 1.10952 -0.00036 -2.58255 0.00190 -1.10798 2.59301 -2.58231 2.59100 0.00880 -1.12131 -0.01663 2.57317 -0.00196 1.10273 -2.59066 2.59413 -2.58437 0.00543 0.01182 1.11803 -2.56464 -1.09801 0.00820 2.60873 2.59549 -2.58149 0.01904 -1.10888 0.00098 2.58241 -0.00223 1.10763 -2.59413 2.58468 -2.58864 -0.00722 1.12092 0.01622 -2.57352 0.00282 -1.10189 2.59156 -2.59471 2.58377 -0.00597 0.02017 -1.09733 2.56853 1.12986 0.01236 -2.60497 -2.55914 2.60654 -0.01079 1.11972 0.01706 -2.57619 -0.01137 -1.11403 2.57590 -2.59819 2.58234 -0.01091 -1.11112 -0.00677 2.58323 0.01058 1.11492 -2.57826 2.60593 -2.57291 0.01709 -0.01973 1.09794 -2.56805 -1.13004 -0.01236 2.60483 2.55816 -2.60735 0.00984 -1.11998 -0.01736 2.57654 0.01135 1.11397 -2.57531 2.59853 -2.58204 0.01187 1.11134 0.00698 -2.58296 -0.01102 -1.11538 2.57786 -2.60676 2.57207 -0.01788 1.11746 0.01023 -2.57138 0.00855 -1.09868 2.60290 -2.60234 2.57361 -0.00799 -1.11760 -0.01029 2.57121 -0.00853 1.09878 -2.60290 2.60250 -2.57337 0.00813 -0.01099 -1.12005 2.58348 1.09409 -0.01497 -2.59463 -2.59252 2.58160 0.00195 0.01078 1.11973 -2.58439 -1.09389 0.01505 2.59412 2.59294 -2.58130 -0.00223 0.00390 -1.09943 2.58833 1.11248 0.00916 -2.58627 -2.58864 2.59122 -0.00421 -0.00362 1.09957 -2.58791 -1.11257 -0.00938 2.58633 2.58895 -2.59105 0.00466 -0.00013 -1.10117 2.58935 1.10118 0.00013 -2.59253 -2.58963 2.59251 -0.00015 -1.23004 1.16430 0.10458 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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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-1.10117 2.58935 1.10118 0.00013 -2.59253 -2.58963 2.59251 -0.00015 -1.23004 1.16430 0.10458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -1.043155e-14 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 24 24 24 26 26 3 4 5 6 7 24 8 9 10 11 12 13 4 5 8 9 14 6 8 10 15 7 9 11 16 7 10 12 17 11 12 18 9 10 19 11 20 12 21 12 22 23 25 26 27 27 28 1.7914 1.7921 1.7807 1.7805 1.8031 1.4715 1.7785 1.7848 1.785 1.7802 1.7801 1.8012 1.7674 1.7766 1.7807 1.7786 1.8048 1.777 1.7812 1.7791 1.8029 1.7685 1.7789 1.7854 1.8091 1.7685 1.7785 1.7852 1.8097 1.7709 1.771 1.807 1.7803 1.78 1.801 1.7838 1.8016 1.784 1.8016 1.7791 1.8017 1.8017 1.0108 2.9352 1.0106 3.0253 1.1281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 12 1 1 1 4 4 4 5 5 8 9 1 1 1 3 3 3 6 6 8 10 1 1 1 3 3 3 7 7 9 11 1 1 1 4 4 4 7 7 10 12 1 1 1 5 5 5 6 6 11 12 2 2 2 3 3 4 4 9 9 10 2 2 2 3 3 5 5 8 8 11 2 2 2 4 4 6 6 8 8 12 2 2 2 5 5 7 7 9 9 12 2 2 2 6 6 7 7 10 10 11 1 1 1 25 25 24 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 26 26 6 7 24 5 7 24 6 24 24 24 11 12 13 10 12 13 11 13 13 13 8 9 14 5 9 14 8 14 14 14 8 10 15 6 10 15 8 15 15 15 9 11 16 7 11 16 9 16 16 16 10 12 17 7 12 17 10 17 17 17 11 12 18 6 12 18 11 18 18 18 3 4 19 10 19 9 19 10 19 19 3 5 20 11 20 8 20 11 20 20 4 6 21 12 21 8 21 12 21 21 5 7 22 12 22 9 22 12 22 22 6 7 23 11 23 10 23 11 23 23 25 26 27 26 27 28 28 106.4908 106.3886 122.489 106.5351 106.4237 122.4703 106.3165 122.6232 122.666 122.9335 108.1781 108.1727 121.6047 107.6857 107.9172 121.8791 107.9184 121.873 121.6555 121.6504 108.9501 108.6703 120.8378 107.787 108.3039 121.9663 107.8844 121.544 121.9184 121.3756 108.8974 108.6136 120.7517 107.6851 108.2172 121.9507 107.8088 121.6043 122.0196 121.5358 109.1398 109.3764 119.623 108.5486 108.2379 121.422 108.0126 121.1966 122.3052 122.0872 109.1624 109.3954 119.5615 108.5953 108.2909 121.3723 108.0404 121.1577 122.3364 122.1057 109.0159 109.0101 119.6324 107.3705 108.5663 121.3548 108.5516 121.3599 122.3565 122.3519 108.0656 108.1047 121.6704 107.5878 121.8155 107.6149 121.8021 108.0991 121.7862 121.8206 107.882 107.7172 121.7137 108.2221 121.8704 107.8035 121.9935 107.937 121.8107 121.4551 107.9107 107.7003 121.6968 108.2524 121.8626 107.7991 122.0105 107.9341 121.8189 121.4339 107.6306 107.7846 121.8572 107.4586 121.9626 107.6872 121.9942 108.0083 121.5756 122.0369 107.6192 107.7819 121.8629 107.4491 121.9689 107.6847 121.9907 108.0139 121.5775 122.0384 112.6027 125.339 112.7119 108.4691 108.7152 105.2916 124.6494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 4 4 4 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 3 3 3 4 4 4 24 24 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 9 9 9 11 11 11 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 5 5 5 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 1 1 1 3 3 3 15 15 15 3 3 3 9 9 9 16 16 16 1 1 1 7 7 7 16 16 16 1 1 1 3 3 3 16 16 16 4 4 4 10 10 10 17 17 17 1 1 1 7 7 7 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 4 4 4 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 3 3 3 8 8 8 20 20 20 4 4 4 8 8 8 21 21 21 5 5 5 9 9 9 22 22 22 1 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 24 24 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 26 26 8 9 14 8 9 14 8 9 14 8 10 15 8 10 15 8 10 15 9 11 16 9 11 16 9 11 16 10 12 17 10 12 17 10 12 17 11 12 18 11 12 18 11 12 18 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 3 4 19 3 4 19 3 4 19 3 5 20 3 5 20 3 5 20 4 6 21 4 6 21 4 6 21 5 7 22 5 7 22 5 7 22 6 7 23 6 7 23 6 7 23 6 10 15 6 10 15 6 10 15 7 11 16 7 11 16 7 11 16 2 10 19 2 10 19 2 10 19 2 11 20 2 11 20 2 11 20 7 12 17 7 12 17 7 12 17 2 9 19 2 9 19 2 9 19 2 12 21 2 12 21 2 12 21 6 12 18 6 12 18 6 12 18 2 8 20 2 8 20 2 8 20 2 12 22 2 12 22 2 12 22 5 11 18 5 11 18 5 11 18 2 8 21 2 8 21 2 8 21 2 11 23 2 11 23 2 11 23 2 9 22 2 9 22 2 9 22 2 10 23 2 10 23 2 10 23 5 11 20 5 11 20 5 11 20 6 12 21 6 12 21 6 12 21 7 12 22 7 12 22 7 12 22 7 11 23 7 11 23 7 11 23 6 10 23 6 10 23 6 10 23 28 28 -0.5801 63.2153 -149.455 -62.5081 1.2872 148.6169 148.2742 -147.9305 -0.6008 0.5348 -63.2045 149.3811 62.4727 -1.2666 -148.6809 -148.2793 147.9815 0.5671 -0.93 63.0973 -148.9355 -63.4028 0.6246 148.5918 147.8248 -148.1478 -0.1806 0.9681 -63.0878 148.9745 63.4266 -0.6293 -148.567 -147.8177 148.1264 0.1887 -1.1548 63.0273 -149.073 -63.0373 1.1448 149.0446 147.8922 -147.9257 -0.0259 -153.8238 -18.1108 82.7387 -82.2633 53.4497 154.2992 133.8503 -90.4366 10.4128 -9.9186 125.7945 -133.3561 61.9785 -162.3084 -61.459 0.2672 63.1977 -148.2476 -63.1943 -0.2638 148.291 148.5461 -148.5234 0.0313 0.2109 -63.0602 148.5925 63.6219 0.3508 -147.9965 -148.1091 148.6198 0.2725 -0.2297 63.0577 -148.617 -63.6363 -0.3489 147.9764 148.0926 -148.6201 -0.2948 -0.5378 -63.4704 147.8323 62.8484 -0.0842 -148.7815 -148.7973 148.2701 -0.4272 0.5512 63.4837 -147.8214 -62.8502 0.0824 148.7772 148.7934 -148.274 0.4208 0.0416 63.4704 -147.8577 -63.4595 -0.0306 148.6413 148.0177 -148.5535 0.1184 -0.7447 -64.0955 146.9528 62.9082 -0.4426 -149.3943 -148.8838 147.7654 -1.1862 63.5709 -0.0204 -147.9694 0.1088 -63.4825 148.5686 -147.9553 148.4534 0.5045 -64.2464 -0.9527 147.4319 -0.1121 63.1816 -148.4338 148.6328 -148.0734 0.3111 0.677 64.0582 -146.9429 -62.9111 0.4701 149.4691 148.7105 -147.9083 1.0907 -63.5341 0.0561 147.961 -0.1278 63.4624 -148.6327 148.0915 -148.3183 -0.4134 64.2242 0.9293 -147.4518 0.1616 -63.1334 148.4856 -148.6661 148.039 -0.3421 1.1559 -62.8722 147.166 64.7364 0.7083 -149.2535 -146.6281 149.3437 -0.6181 64.155 0.9776 -147.605 -0.6515 -63.829 147.5884 -148.8652 147.9573 -0.6253 -63.6622 -0.388 148.0081 0.606 63.8803 -147.7237 149.3086 -147.4171 0.9789 -1.1306 62.9074 -147.1386 -64.7464 -0.7084 149.2456 146.5717 -149.3903 0.5637 -64.1702 -0.9946 147.6251 0.6504 63.8259 -147.5544 148.8847 -147.9398 0.6799 63.6752 0.4002 -147.9929 -0.6316 -63.9066 147.7003 -149.3565 147.3685 -1.0246 64.0256 0.586 -147.3291 0.49 -62.9496 149.1353 -149.1032 147.4572 -0.4579 -64.034 -0.5895 147.3196 -0.489 62.9556 -149.1354 149.112 -147.4435 0.4656 -0.6294 -64.1739 148.0226 62.6866 -0.8578 -148.6613 -148.5405 147.9151 0.1115 0.6177 64.1556 -148.0746 -62.6754 0.8625 148.6322 148.5647 -147.8974 -0.1277 0.2235 -62.9925 148.3006 63.7407 0.5247 -148.1822 -148.3183 148.4658 -0.2411 -0.2073 63.0007 -148.2765 -63.7453 -0.5372 148.1856 148.3359 -148.4561 0.2668 -0.0074 -63.0924 148.359 63.0927 0.0077 -148.5409 -148.3749 148.5401 -0.0085 -70.4762 66.7094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.1611305906 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 0 561.7318 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8.55350 8.55501 8.55721 8.55806 8.56202 8.56292 8.56986 8.57007 8.57146 8.57385 8.57966 8.58170 8.58287 8.58370 8.58966 8.59939 8.60511 11.07350 11.07422 11.09013 11.09413 11.12480 11.12506 11.12642 11.12898 11.13393 11.14978 11.15250 11.17645 11.18115 11.20772 11.25880 11.26383 11.29700 11.30246 11.30397 11.44566 11.45294 11.48412 11.56034 11.84036 11.84203 11.84444 11.84555 11.84688 11.85077 11.85402 11.85644 11.86236 11.86613 14.98751 14.99442 14.99609 15.00520 15.02644 15.08706 15.09564 15.11972 15.15039 15.16609 15.28949 15.87378 22.16165 26.31653 26.38049 26.38262 26.41460 26.43731 26.43982 26.62131 26.79222 26.79735 26.80194 26.82999 33.25280 43.73934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B B B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl N H C H O -0.030345 0.137267 0.236700 0.201654 0.037099 0.035623 0.170108 0.053412 0.104552 0.090079 0.094777 0.085660 -0.270704 -0.292608 -0.281659 -0.279848 -0.280109 -0.283765 -0.264723 -0.270072 -0.270037 -0.267367 -0.267809 -0.324528 0.102403 -0.051275 0.104864 -0.019347 -2.00000 1.6875 0.0518 1.3883 2.1858 -289.1443 -281.3163 -275.2863 0.0206 4.5860 -0.5327 -7.2287 0.5994 6.6293 0.0206 4.5860 -0.5327 -22.3185 -4.6108 4.6754 9.4637 -2.3519 1.9526 30.6347 -2.3298 -2.6661 -3.3217 -6873.9849 -4876.4845 -4722.4908 -24.1019 -37.8226 -25.0996 -4.3869 35.9564 -4.8511 -1916.8108 -1836.9302 -1602.2111 -22.8863 -4.7598 -11.8541 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 0 561.7318 AuxInfo=1/0/N:26;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;28;25;27/rA:28nB0B0B0B0B0B0B0B0B0B0B0B0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0N0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2076,-.0879,1.0173;1.5823,.0797,-.9472;-1.1804,-.6879,-.6704;-1.0677,1.0486,-.3612;-.2475,-1.525,.5887;-.0639,1.2749,1.0877;.4605,-.3126,1.6641;-.0485,.3066,-1.6195;.4508,-1.298,-1.0316;.6361,1.5336,-.5267;1.4678,-1.0611,.4146;1.5823,.6867,.7263;3.0519,.1686,-1.9849;-2.6477,-1.4333,-1.411;-2.4132,2.1788,-.7644;-.7454,-3.1503,1.2079;-.3673,2.6364,2.2407;.6992,-.6421,3.4246;-.312,.6355,-3.3705;.7225,-2.6792,-2.156;1.1062,3.1712,-1.1126;2.8083,-2.1943,.8212;3.0457,1.4314,1.4679;-2.4099,-.1603,1.8626;-2.4231,.5508,2.5809;-5.1508,-.5472,.8864;-2.5261,-1.0643,2.2991;-5.421,.4176,.3679; 0.000000 3.416240 0.000000 1.791372 2.880666 0.000000 1.792056 2.881775 1.767433 0.000000 1.780681 2.877861 1.776626 2.863332 0.000000 1.780506 2.877401 2.861816 1.777049 2.849998 0.000000 1.803085 2.868982 2.877989 2.879195 1.768469 1.768492 0.000000 2.907220 1.778471 1.780747 1.781237 2.875865 2.875220 3.379989 0.000000 2.900401 1.784765 1.778599 2.874325 1.778865 3.372847 2.870089 1.780340 0.000000 2.900352 1.784964 2.873178 1.779122 3.373398 1.778481 2.870301 1.780025 2.882205 0.000000 2.909983 1.780209 2.886077 3.388451 1.785392 2.873409 1.770898 2.882279 1.783778 2.882793 0.000000 2.909993 1.780128 3.387105 2.887199 2.873770 1.785161 1.771040 2.882116 2.882546 1.783955 1.779056 0.000000 5.217471 1.801232 4.513734 4.514622 4.514143 4.513652 4.501318 3.124893 3.134558 3.134638 3.127181 3.127034 0.000000 3.127433 4.516347 1.804784 3.123874 3.125468 4.500441 4.513626 3.134759 3.124611 4.513060 4.517642 5.191852 5.948218 0.000000 3.125074 4.517124 3.122009 1.802926 4.498886 3.125131 4.512523 3.135093 4.512481 3.125891 5.191347 4.518086 5.949694 3.677014 0.000000 3.102980 4.527193 3.127406 4.494117 1.809132 4.479062 3.116867 4.519968 3.142789 5.182305 3.145187 4.513618 5.968953 3.664116 5.922124 0.000000 3.102375 4.527744 4.492959 3.127533 4.478962 1.809726 3.116810 4.520081 5.182329 3.143445 4.513756 3.145787 5.969633 5.924357 3.664141 5.890362 0.000000 3.120616 4.518167 4.506019 4.506987 3.117421 3.117519 1.806997 5.186780 4.511060 4.511164 3.134727 3.134781 5.954441 5.933931 5.932370 3.645843 3.645257 0.000000 4.536264 3.125650 3.129841 3.130064 4.510776 4.510571 5.180930 1.800953 3.129040 3.129289 4.513692 4.513770 3.667976 3.684419 3.686259 5.956657 5.957479 6.987729 0.000000 4.528757 3.132390 3.129395 4.508050 3.131492 5.174457 4.501350 3.130006 1.801631 4.517710 3.127581 4.513942 3.683128 3.669540 5.947243 3.700300 6.983854 5.940864 3.678659 0.000000 4.528924 3.132315 4.507348 3.129742 5.175019 3.131425 4.501483 3.129867 4.517680 1.801642 4.513931 3.127420 3.682718 5.948252 3.673184 6.983848 3.701532 5.940795 3.679492 5.955050 0.000000 4.538966 3.130666 4.517003 5.190118 3.136790 4.511767 3.124619 4.513578 3.129489 4.520208 1.801707 3.132383 3.676482 5.943889 6.993029 3.700276 5.952707 3.692603 5.942569 3.667346 5.951864 0.000000 4.538904 3.130684 5.188774 4.517928 4.512041 3.136686 3.124692 4.513431 4.519990 3.129675 3.132409 1.801710 3.676420 6.993540 5.944881 5.952537 3.701034 3.692528 5.942800 5.952052 3.667013 3.690582 0.000000 1.471487 4.887727 2.864621 2.864985 2.856801 2.857220 2.881200 4.233119 4.225394 4.225566 4.236080 4.236263 6.688957 3.520480 3.517447 3.484199 3.483756 3.512594 5.693778 5.683802 5.684405 5.696530 5.696699 0.000000 2.080975 5.358450 3.694568 3.277348 3.607161 2.884422 3.146622 4.831388 4.972684 4.470068 4.736088 4.416071 7.139227 4.463486 3.720406 4.289378 2.948207 3.447302 6.315272 6.539586 5.741407 6.164387 5.649988 1.010848 0.000000 3.972089 7.006455 4.267088 4.558007 5.008787 5.407154 5.669785 5.748291 5.968319 6.309890 6.655314 6.847142 8.720204 3.511268 4.201259 5.127164 5.903548 6.377662 6.552401 6.949651 7.547986 8.128015 8.451997 2.935248 3.393729 0.000000 2.082032 5.359663 3.281834 3.697092 2.886155 3.605800 3.144484 4.834610 4.473232 4.973245 4.416153 4.734831 7.140487 3.730402 4.462664 2.951832 4.284759 3.442035 6.319438 5.745344 6.540012 5.649464 6.161533 1.010583 1.642756 3.025286 0.000000 4.293027 7.133719 4.503675 4.458833 5.530635 5.472753 6.066673 5.729426 6.275340 6.223631 7.045872 7.017612 8.797043 3.779097 3.664755 5.941129 5.828396 6.922645 6.334404 7.328211 7.237234 8.645696 8.597806 3.410993 3.728551 1.128104 3.782292 0.000000 CH2B12Cl11NO(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561.7318 AuxInfo=1/0/N:26;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;28;25;27/rA:28nB0B0B0B0B0B0B0B0B0B0B0B0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0N0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1991,.0774,1.0273;-1.5756,-.0742,-.9599;1.1741,.724,-.6432;1.0842,-1.0219,-.3833;.2214,1.5124,.6324;.0746,-1.3028,1.0519;-.476,.2606,1.6688;.0625,-.2593,-1.6273;-.4632,1.321,-.9982;-.6114,-1.5259,-.5737;-1.4859,1.0295,.434;-1.5775,-.7277,.6959;-3.0371,-.1547,-2.0095;2.6354,1.5103,-1.3528;2.4482,-2.1214,-.8088;.6923,3.1266,1.3;.3899,-2.6916,2.1685;-.7306,.5373,3.4362;.3418,-.5355,-3.3849;-.7474,2.7292,-2.0855;-1.0545,-3.1529,-1.2082;-2.8449,2.1319,.8629;-3.0349,-1.5134,1.4066;2.3949,.143,1.8823;2.4137,-.5877,2.5806;5.1362,.5955,.9358;2.4955,1.036,2.3446;5.4233,-.3506,.3925; 0.1404754 0.1186388 0.1167420 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-13. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1082 1082 1082 1082 1082 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-13. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1082 1081 1082 1082 1082 MxSgAt= 28 MxSgA2= 28. 1 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12447 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 22817013760 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.73% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 1.28D-13 1.15D-09 XBig12= 2.36D-01 1.45D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.28D-13 1.15D-09 XBig12= 5.31D-02 2.77D-02. 81 vectors produced by pass 2 Test12= 1.28D-13 1.15D-09 XBig12= 1.05D-03 3.30D-03. 81 vectors produced by pass 3 Test12= 1.28D-13 1.15D-09 XBig12= 3.14D-05 1.00D-03. 81 vectors produced by pass 4 Test12= 1.28D-13 1.15D-09 XBig12= 1.76D-07 3.40D-05. 81 vectors produced by pass 5 Test12= 1.28D-13 1.15D-09 XBig12= 8.73D-10 2.19D-06. 80 vectors produced by pass 6 Test12= 1.28D-13 1.15D-09 XBig12= 6.03D-12 1.69D-07. 30 vectors produced by pass 7 Test12= 1.28D-13 1.15D-09 XBig12= 2.20D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 596 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 516.762 -1.821 515.193 -6.443 2.817 508.367 6.63928394e-01 2.03770454e-02 5.46200016e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 5 5 5 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 17 17 17 7 1 6 1 8 -0.000020491 0.000165043 -0.000068854 -0.000012161 -0.000003108 0.000024753 -0.000003783 -0.000079120 -0.000242040 -0.000127563 -0.000181171 0.000180417 -0.000197891 0.000095289 0.000053337 0.000177953 -0.000055395 -0.000020403 0.000094497 0.000172385 -0.000024848 0.000002278 -0.000106424 -0.000039815 -0.000049974 0.000075592 -0.000076157 -0.000008359 0.000061480 0.000079125 -0.000044553 -0.000014435 0.000063676 0.000069551 -0.000018695 -0.000075250 -0.000000618 0.000003217 0.000001163 0.000131146 0.000002208 -0.000031700 -0.000083607 0.000001110 0.000048957 -0.000030114 -0.000010044 0.000042871 -0.000009257 0.000009308 -0.000004794 -0.000015529 -0.000016366 0.000015764 0.000006852 0.000009264 0.000009431 0.000016621 -0.000003636 0.000021036 -0.000009442 -0.000004245 -0.000003137 -0.000001455 -0.000001002 0.000005569 0.000005051 0.000009137 0.000001156 0.000069493 -0.000131159 0.000469811 0.000103467 0.000209219 -0.000171544 0.000003352 -0.000155385 0.000045215 -0.000080816 -0.000227278 -0.000199991 0.000015352 0.000194213 -0.000103746 0.000469811 0.000103031 (Enter /software/all/Gaussian/g16.C02/bin/l716.exe) Closed 1 1 1 -5531.15499227282 -5531.15499227378 -0.000000000964 -5531.15499227375 0.000000000036 -5531.15499227344 0.000000000304 -5531.15499227372 -0.000000000275 -5531.15499227301 0.000000000713 -5531.15499227329 -0.000000000284 -5531.15499227322 0.000000000067 -5531.15499227323 -0.000000000004 -5531.15499227314 0.000000000087 -5531.15499227273 0.000000000413 -5531.15499227308 -0.000000000355 -5531.15499227322 -0.000000000138 -5531.15499227 13 5.521658081332e+03 -2.224765012063e+04 6.667284658722e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22817013760 LenX= 22814522616 LenY= 22813315914 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /software/all/Gaussian/g16.C02/bin/l716.exe) PT481132S 2024-02-22T17:56:39.000 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 26 28 B B B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl N C O -0.030345 0.137267 0.236700 0.201654 0.037099 0.035623 0.170108 0.053412 0.104552 0.090079 0.094777 0.085660 -0.270704 -0.292608 -0.281659 -0.279848 -0.280109 -0.283765 -0.264723 -0.270072 -0.270037 -0.267367 -0.267809 -0.117262 -0.051275 -0.019347 -2.00000 -101.29378 -101.29333 -101.29153 -101.28938 -101.28931 -101.28847 -101.28838 -101.28838 -101.28829 -101.28789 -101.28648 -19.03386 -14.07987 -10.09370 -9.22745 -9.22700 -9.22524 -9.22311 -9.22305 -9.22221 -9.22211 -9.22211 -9.22202 -9.22163 -9.22020 -6.98701 -6.98657 -6.98482 -6.98278 -6.98272 -6.98188 -6.98178 -6.98174 -6.98170 -6.98137 -6.98130 -6.98117 -6.98091 -6.98073 -6.97986 -6.97908 -6.97900 -6.97688 -6.97685 -6.97681 -6.97679 -6.97597 -6.97595 -6.97592 -6.97587 -6.97586 -6.97585 -6.97579 -6.97576 -6.97538 -6.97537 -6.97400 -6.97394 -6.56861 -6.56831 -6.56793 -6.56772 -6.56759 -6.56724 -6.56559 -6.56557 -6.56412 -6.56393 -6.56368 -6.54180 -0.97004 -0.65099 -0.63369 -0.61647 -0.61526 -0.60967 -0.60213 -0.60142 -0.60047 -0.59968 -0.59659 -0.59564 -0.59471 -0.56223 -0.42661 -0.42557 -0.42513 -0.38427 -0.29781 -0.29162 -0.28660 -0.28635 -0.28499 -0.28351 -0.28235 -0.26024 -0.24922 -0.21713 -0.20475 -0.20406 -0.20009 -0.19810 -0.19765 -0.19113 -0.18681 -0.18636 -0.18069 -0.17568 -0.17075 -0.16574 -0.16536 -0.16091 -0.15516 -0.11209 -0.11116 -0.10831 -0.10648 -0.10136 -0.09874 -0.09800 -0.09695 -0.09638 -0.09544 -0.09490 -0.09449 -0.09440 -0.09338 -0.09322 -0.08553 -0.08536 -0.08279 -0.06688 -0.04621 -0.04454 -0.04419 -0.02642 0.16053 0.16624 0.16998 0.23830 0.23946 0.23953 0.24042 0.24675 0.24855 0.25030 0.26272 0.27688 0.27895 0.28658 0.28818 0.29495 0.29798 0.30124 0.30658 0.31310 0.31339 0.31440 0.32536 0.33305 0.35132 0.35370 0.35686 0.35926 0.36494 0.36592 0.37406 0.38015 0.38415 0.38748 0.38899 0.39178 0.39256 0.39359 0.39486 0.39536 0.39745 0.40052 0.40441 0.40652 0.40989 0.41005 0.41044 0.41196 0.41610 0.41871 0.42046 0.42389 0.42659 0.42878 0.43846 0.44170 0.44821 0.45018 0.45272 0.45460 0.45796 0.46031 0.46077 0.46136 0.46262 0.46329 0.46485 0.46742 0.47345 0.47635 0.48121 0.48906 0.49083 0.49304 0.50203 0.50747 0.51032 0.51275 0.51387 0.51571 0.51673 0.52105 0.53278 0.54707 0.55319 0.56133 0.57286 0.57792 0.58939 0.59107 0.59859 0.60002 0.60345 0.60505 0.62112 0.62443 0.63616 0.63885 0.64347 0.64867 0.65227 0.65482 0.65851 0.66001 0.66209 0.66692 0.66912 0.66978 0.67016 0.67399 0.67559 0.67762 0.68117 0.68256 0.68426 0.68635 0.69666 0.70722 0.70983 0.71168 0.71320 0.71904 0.72550 0.73002 0.73452 0.73590 0.73700 0.74123 0.74506 0.74876 0.75106 0.75485 0.75875 0.75916 0.76142 0.76224 0.76677 0.76970 0.77356 0.77505 0.77815 0.78170 0.78590 0.78953 0.79694 0.80476 0.80655 0.81683 0.82474 0.83154 0.83441 0.84204 0.84738 0.84994 0.86575 0.86696 0.87499 0.87748 0.88002 0.88157 0.88243 0.88429 0.88904 0.89393 0.89691 0.90260 0.91556 0.91898 0.92408 0.93585 0.93881 0.95012 0.95379 0.95968 0.96080 0.96280 0.96554 0.96571 0.97280 0.98160 0.98413 0.99083 0.99396 0.99798 1.00180 1.00586 1.00916 1.01309 1.02432 1.02765 1.03080 1.03322 1.03444 1.04036 1.04275 1.04430 1.04630 1.04906 1.05689 1.06586 1.07013 1.07304 1.07529 1.07829 1.08008 1.08287 1.09198 1.09502 1.10032 1.10551 1.11177 1.11560 1.12673 1.13800 1.14521 1.14982 1.15159 1.15249 1.15280 1.16236 1.16449 1.16486 1.16757 1.17066 1.17850 1.19404 1.19813 1.21228 1.22565 1.23440 1.24871 1.25383 1.25505 1.26986 1.27196 1.28474 1.29144 1.29486 1.30304 1.31390 1.32951 1.33230 1.33664 1.33899 1.34435 1.34734 1.36426 1.36913 1.37918 1.38363 1.39148 1.40430 1.41416 1.41843 1.44002 1.45324 1.45787 1.46248 1.46685 1.48585 1.50685 1.50986 1.51669 1.52396 1.52523 1.52983 1.53278 1.53628 1.55216 1.56082 1.59015 1.59782 1.61115 1.61285 1.61713 1.62406 1.62977 1.64080 1.64583 1.64979 1.66074 1.66673 1.66822 1.67068 1.67284 1.67811 1.68525 1.69369 1.69615 1.70123 1.70674 1.70814 1.72172 1.72950 1.73842 1.74285 1.74998 1.76328 1.76857 1.78629 1.81049 1.83691 1.85720 1.86707 1.86922 1.87508 1.87787 1.88101 1.88931 1.89407 1.89715 1.90173 1.90588 1.91390 1.91759 1.92301 1.92555 1.92857 1.92927 1.92970 1.93060 1.93372 1.93663 1.93866 1.94011 1.94807 1.95023 1.95236 1.95815 1.96251 1.96718 1.98336 1.98489 1.99192 1.99483 2.00114 2.00524 2.01167 2.01511 2.02230 2.02373 2.03016 2.04594 2.04827 2.04921 2.05464 2.06632 2.07044 2.07158 2.07401 2.07493 2.07891 2.08295 2.08846 2.08907 2.09203 2.09392 2.09490 2.10187 2.10411 2.10664 2.11380 2.12057 2.12206 2.12750 2.13408 2.13529 2.14191 2.14481 2.14957 2.15287 2.15636 2.15990 2.16266 2.16779 2.16873 2.17357 2.19619 2.19887 2.20148 2.20795 2.21998 2.22571 2.22751 2.23060 2.23165 2.23275 2.23588 2.23699 2.23830 2.24086 2.24603 2.25371 2.26212 2.26632 2.26835 2.27015 2.27108 2.27544 2.27716 2.27777 2.28314 2.28482 2.28588 2.28883 2.30286 2.31359 2.31544 2.31942 2.32033 2.32693 2.33513 2.33842 2.34096 2.34342 2.34999 2.35399 2.36503 2.37559 2.38339 2.38973 2.40290 2.40519 2.40912 2.41202 2.41346 2.41672 2.41883 2.42243 2.42646 2.42773 2.42969 2.43263 2.43667 2.43738 2.44256 2.44553 2.45151 2.45631 2.45704 2.47194 2.47632 2.47881 2.48113 2.48185 2.49202 2.49484 2.49646 2.49971 2.50287 2.50734 2.51433 2.51904 2.52314 2.52582 2.53084 2.53259 2.53414 2.54018 2.54392 2.54709 2.55540 2.56084 2.56651 2.57677 2.57847 2.58309 2.58535 2.59235 2.59508 2.60518 2.60958 2.61319 2.62819 2.63792 2.64244 2.64354 2.64820 2.67031 2.67652 2.67815 2.68417 2.68617 2.68644 2.68944 2.69153 2.70189 2.70251 2.70948 2.71364 2.71818 2.72144 2.72755 2.72760 2.74206 2.74846 2.75228 2.76478 2.78194 2.78632 2.79512 2.79857 2.80222 2.80910 2.82151 2.82734 2.82809 2.83082 2.83329 2.84288 2.85186 2.85536 2.85826 2.85989 2.86575 2.87344 2.87788 2.88127 2.89211 2.89473 2.90049 2.90758 2.91213 2.91418 2.91894 2.91934 2.93399 2.94651 2.95032 2.96211 2.97072 2.97654 2.97704 2.98979 3.00902 3.01374 3.01569 3.01743 3.01918 3.02202 3.02514 3.03120 3.03727 3.04179 3.04799 3.05699 3.06439 3.06771 3.07976 3.08958 3.09890 3.10230 3.12335 3.12765 3.13099 3.13777 3.14220 3.14427 3.15348 3.18028 3.18332 3.19181 3.19465 3.21277 3.24538 3.24710 3.25478 3.26373 3.26999 3.27462 3.27709 3.28155 3.29113 3.29704 3.30810 3.31211 3.31622 3.31714 3.32408 3.32829 3.32976 3.33019 3.33681 3.34202 3.34589 3.35490 3.36113 3.36781 3.36890 3.38185 3.38413 3.38737 3.39016 3.39594 3.39654 3.40158 3.40219 3.40473 3.40697 3.40941 3.41101 3.41340 3.41431 3.42029 3.42431 3.43009 3.44096 3.44432 3.44842 3.45268 3.46885 3.51476 3.52222 3.54171 3.54304 3.54769 3.56975 3.57704 3.58379 3.59427 3.59822 3.59905 3.60283 3.60337 3.60846 3.61476 3.62947 3.63536 3.64667 3.65612 3.69215 3.73452 3.75321 3.75678 3.75859 3.76500 3.78354 3.79205 3.79422 3.79732 3.80629 3.83085 3.84024 3.84286 3.85491 3.89183 3.90795 3.91200 3.96685 4.02547 4.04382 4.04750 4.09101 4.09434 4.10171 4.10729 4.10910 4.11538 4.11700 4.12717 4.13326 4.14259 4.15657 4.17709 4.19592 4.21971 4.27042 4.28438 4.30559 4.36851 4.38344 4.42719 4.42821 4.46762 4.47137 4.51906 4.58605 4.78576 4.82727 4.97585 4.98750 5.17705 5.26756 5.26785 5.27504 5.39140 5.51000 5.67136 5.67335 5.77499 5.88011 5.88606 6.09264 6.10478 6.36686 6.37565 6.38515 6.42990 6.43864 6.65606 6.75474 6.82632 6.86571 6.89534 7.23589 8.31935 8.31971 8.32313 8.32355 8.32900 8.33758 8.34292 8.35911 8.36083 8.36229 8.36332 8.36631 8.36790 8.37362 8.37401 8.37492 8.38016 8.38238 8.38341 8.39345 8.39452 8.40118 8.50553 8.51878 8.51895 8.52218 8.52246 8.52540 8.52571 8.52712 8.53035 8.53170 8.53391 8.53663 8.53693 8.54768 8.55037 8.55230 8.55366 8.55513 8.55739 8.55822 8.56209 8.56305 8.56985 8.57015 8.57155 8.57395 8.57971 8.58170 8.58290 8.58379 8.58987 8.59990 8.60485 11.07353 11.07444 11.09036 11.09400 11.12498 11.12511 11.12642 11.12905 11.13430 11.14994 11.15253 11.17638 11.18150 11.20763 11.25872 11.26389 11.29715 11.30281 11.30384 11.44537 11.45292 11.48416 11.56014 11.84045 11.84210 11.84456 11.84566 11.84692 11.85084 11.85414 11.85658 11.86267 11.86647 14.98753 14.99447 14.99591 15.00564 15.02654 15.08711 15.09669 15.11967 15.15016 15.16598 15.28905 15.87486 22.16024 26.31646 26.38038 26.38277 26.41428 26.43692 26.44341 26.62127 26.79265 26.79762 26.80211 26.83120 33.25357 43.74056 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B B B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl N H C H O -0.041533 0.138742 0.236151 0.206162 0.042212 0.035146 0.171784 0.050373 0.103034 0.093336 0.094947 0.083386 -0.270858 -0.292108 -0.282053 -0.280811 -0.279931 -0.283765 -0.264645 -0.269989 -0.270130 -0.267405 -0.267702 -0.323498 0.102271 -0.050692 0.105846 -0.018270 -2.00000 6.65734550e-01 2.33610236e-02 5.45057494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6921 0.0594 1.3854 2.1877 -289.0809 -281.2873 -275.2444 0.0345 4.5179 -0.5441 -7.2100 0.5835 6.6265 0.0345 4.5179 -0.5441 -21.4347 -4.5670 4.8603 9.5925 -2.3466 1.3466 30.4914 -2.3663 -2.6904 -3.4547 -6858.8527 -4875.9101 -4718.0788 -24.6511 -40.5150 -24.7003 -4.2025 35.8865 -5.1527 -1914.7318 -1837.3376 -1601.7128 -23.4563 -4.8366 -12.1688 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -5531.1549923 3.158E-11 1.877E-7 -5.3128895,0.4102201,4.9026693,0.1992341,-3.4178151,0.3276175 C01 [X(C1H2B12Cl11N1O1)] -0.6696591 -0.0290829 0.5399507 -0.000000023 -0.000000110 -0.000000041 0.000000039 0.000000201 0.000000079 0.000000042 0.000000107 -0.000000116 0.000000004 0.000000069 0.000000138 0.000000011 -0.000000054 -0.000000207 -0.000000045 -0.000000107 0.000000188 -0.000000047 -0.000000178 -0.000000013 0.000000051 0.000000262 0.000000057 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AuxInfo=1/0/N:26;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;28;25;27/rA:28nB0B0B0B0B0B0B0B0B0B0B0B0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0N0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2076,-.0879,1.0173;1.5823,.0797,-.9472;-1.1804,-.6879,-.6704;-1.0677,1.0486,-.3612;-.2475,-1.525,.5887;-.0639,1.2749,1.0877;.4605,-.3126,1.6641;-.0485,.3066,-1.6195;.4508,-1.298,-1.0316;.6361,1.5336,-.5267;1.4678,-1.0611,.4146;1.5823,.6867,.7263;3.0519,.1686,-1.9849;-2.6477,-1.4333,-1.411;-2.4132,2.1788,-.7644;-.7454,-3.1503,1.2079;-.3673,2.6364,2.2407;.6992,-.6421,3.4246;-.312,.6355,-3.3705;.7225,-2.6792,-2.156;1.1062,3.1712,-1.1126;2.8083,-2.1943,.8212;3.0457,1.4314,1.4679;-2.4099,-.1603,1.8626;-2.4231,.5508,2.5809;-5.1508,-.5472,.8864;-2.5261,-1.0643,2.2991;-5.421,.4176,.3679; Gaussian 16 GINC-PAULA08 HU716XARE [B12Cl11(NHCHO)](2-) ES64L-G16RevC.02 78 C1[X(CH2B12Cl11NO)] RB3LYP def2TZVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP 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 0 561.7318 AuxInfo=1/0/N:26;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;28;25;27/rA:28nB0B0B0B0B0B0B0B0B0B0B0B0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0N0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2076,-.0879,1.0173;1.5823,.0797,-.9472;-1.1804,-.6879,-.6704;-1.0677,1.0486,-.3612;-.2475,-1.525,.5887;-.0639,1.2749,1.0877;.4605,-.3126,1.6641;-.0485,.3066,-1.6195;.4508,-1.298,-1.0316;.6361,1.5336,-.5267;1.4678,-1.0611,.4146;1.5823,.6867,.7263;3.0519,.1686,-1.9849;-2.6477,-1.4333,-1.411;-2.4132,2.1788,-.7644;-.7454,-3.1503,1.2079;-.3673,2.6364,2.2407;.6992,-.6421,3.4246;-.312,.6355,-3.3705;.7225,-2.6792,-2.156;1.1062,3.1712,-1.1126;2.8083,-2.1943,.8212;3.0457,1.4314,1.4679;-2.4099,-.1603,1.8626;-2.4231,.5508,2.5809;-5.1508,-.5472,.8864;-2.5261,-1.0643,2.2991;-5.421,.4176,.3679; [B12Cl11(NHCHO)](2-) Redundant internal coordinates found in file. (old form). 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 11 11 11 11 11 11 11 11 11 11 11 11 35 35 35 35 35 35 35 35 35 35 35 14 1 12 1 16 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 1.0078250 12.0000000 1.0078250 15.9949146 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 1 0 1 0 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 4.5500000 1.0000000 3.6000000 1.0000000 5.6000000 (Enter /software/all/Gaussian/g16.C02/bin/l101.exe) Structure from the checkpoint file: "/home/sc.uni-leipzig.de/hu716xare/g16/chk/B12Cl11NH2CO_109a_TZ2.chk" 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 24 24 24 26 26 3 4 5 6 7 24 8 9 10 11 12 13 4 5 8 9 14 6 8 10 15 7 9 11 16 7 10 12 17 11 12 18 9 10 19 11 20 12 21 12 22 23 25 26 27 27 28 1.7914 1.7921 1.7807 1.7805 1.8031 1.4715 1.7785 1.7848 1.785 1.7802 1.7801 1.8012 1.7674 1.7766 1.7807 1.7786 1.8048 1.777 1.7812 1.7791 1.8029 1.7685 1.7789 1.7854 1.8091 1.7685 1.7785 1.7852 1.8097 1.7709 1.771 1.807 1.7803 1.78 1.801 1.7838 1.8016 1.784 1.8016 1.7791 1.8017 1.8017 1.0108 2.9352 1.0106 3.0253 1.1281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 12 1 1 1 4 4 4 5 5 8 9 1 1 1 3 3 3 6 6 8 10 1 1 1 3 3 3 7 7 9 11 1 1 1 4 4 4 7 7 10 12 1 1 1 5 5 5 6 6 11 12 2 2 2 3 3 4 4 9 9 10 2 2 2 3 3 5 5 8 8 11 2 2 2 4 4 6 6 8 8 12 2 2 2 5 5 7 7 9 9 12 2 2 2 6 6 7 7 10 10 11 1 1 1 25 25 24 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 26 26 6 7 24 5 7 24 6 24 24 24 11 12 13 10 12 13 11 13 13 13 8 9 14 5 9 14 8 14 14 14 8 10 15 6 10 15 8 15 15 15 9 11 16 7 11 16 9 16 16 16 10 12 17 7 12 17 10 17 17 17 11 12 18 6 12 18 11 18 18 18 3 4 19 10 19 9 19 10 19 19 3 5 20 11 20 8 20 11 20 20 4 6 21 12 21 8 21 12 21 21 5 7 22 12 22 9 22 12 22 22 6 7 23 11 23 10 23 11 23 23 25 26 27 26 27 28 28 106.4908 106.3886 122.489 106.5351 106.4237 122.4703 106.3165 122.6232 122.666 122.9335 108.1781 108.1727 121.6047 107.6857 107.9172 121.8791 107.9184 121.873 121.6555 121.6504 108.9501 108.6703 120.8378 107.787 108.3039 121.9663 107.8844 121.544 121.9184 121.3756 108.8974 108.6136 120.7517 107.6851 108.2172 121.9507 107.8088 121.6043 122.0196 121.5358 109.1398 109.3764 119.623 108.5486 108.2379 121.422 108.0126 121.1966 122.3052 122.0872 109.1624 109.3954 119.5615 108.5953 108.2909 121.3723 108.0404 121.1577 122.3364 122.1057 109.0159 109.0101 119.6324 107.3705 108.5663 121.3548 108.5516 121.3599 122.3565 122.3519 108.0656 108.1047 121.6704 107.5878 121.8155 107.6149 121.8021 108.0991 121.7862 121.8206 107.882 107.7172 121.7137 108.2221 121.8704 107.8035 121.9935 107.937 121.8107 121.4551 107.9107 107.7003 121.6968 108.2524 121.8626 107.7991 122.0105 107.9341 121.8189 121.4339 107.6306 107.7846 121.8572 107.4586 121.9626 107.6872 121.9942 108.0083 121.5756 122.0369 107.6192 107.7819 121.8629 107.4491 121.9689 107.6847 121.9907 108.0139 121.5775 122.0384 112.6027 125.339 112.7119 108.4691 108.7152 105.2916 124.6494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 4 4 4 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 3 3 3 4 4 4 24 24 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 9 9 9 11 11 11 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 5 5 5 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 1 1 1 3 3 3 15 15 15 3 3 3 9 9 9 16 16 16 1 1 1 7 7 7 16 16 16 1 1 1 3 3 3 16 16 16 4 4 4 10 10 10 17 17 17 1 1 1 7 7 7 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 4 4 4 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 3 3 3 8 8 8 20 20 20 4 4 4 8 8 8 21 21 21 5 5 5 9 9 9 22 22 22 1 25 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 24 24 26 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 26 26 27 8 9 14 8 9 14 8 9 14 8 10 15 8 10 15 8 10 15 9 11 16 9 11 16 9 11 16 10 12 17 10 12 17 10 12 17 11 12 18 11 12 18 11 12 18 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 3 4 19 3 4 19 3 4 19 3 5 20 3 5 20 3 5 20 4 6 21 4 6 21 4 6 21 5 7 22 5 7 22 5 7 22 6 7 23 6 7 23 6 7 23 6 10 15 6 10 15 6 10 15 7 11 16 7 11 16 7 11 16 2 10 19 2 10 19 2 10 19 2 11 20 2 11 20 2 11 20 7 12 17 7 12 17 7 12 17 2 9 19 2 9 19 2 9 19 2 12 21 2 12 21 2 12 21 6 12 18 6 12 18 6 12 18 2 8 20 2 8 20 2 8 20 2 12 22 2 12 22 2 12 22 5 11 18 5 11 18 5 11 18 2 8 21 2 8 21 2 8 21 2 11 23 2 11 23 2 11 23 2 9 22 2 9 22 2 9 22 2 10 23 2 10 23 2 10 23 5 11 20 5 11 20 5 11 20 6 12 21 6 12 21 6 12 21 7 12 22 7 12 22 7 12 22 7 11 23 7 11 23 7 11 23 6 10 23 6 10 23 6 10 23 28 28 28 -0.5801 63.2153 -149.455 -62.5081 1.2872 148.6169 148.2742 -147.9305 -0.6008 0.5348 -63.2045 149.3811 62.4727 -1.2666 -148.6809 -148.2793 147.9815 0.5671 -0.93 63.0973 -148.9355 -63.4028 0.6246 148.5918 147.8248 -148.1478 -0.1806 0.9681 -63.0878 148.9745 63.4266 -0.6293 -148.567 -147.8177 148.1264 0.1887 -1.1548 63.0273 -149.073 -63.0373 1.1448 149.0446 147.8922 -147.9257 -0.0259 -153.8238 -18.1108 82.7387 -82.2633 53.4497 154.2992 133.8503 -90.4366 10.4128 -9.9186 125.7945 -133.3561 61.9785 -162.3084 -61.459 0.2672 63.1977 -148.2476 -63.1943 -0.2638 148.291 148.5461 -148.5234 0.0313 0.2109 -63.0602 148.5925 63.6219 0.3508 -147.9965 -148.1091 148.6198 0.2725 -0.2297 63.0577 -148.617 -63.6363 -0.3489 147.9764 148.0926 -148.6201 -0.2948 -0.5378 -63.4704 147.8323 62.8484 -0.0842 -148.7815 -148.7973 148.2701 -0.4272 0.5512 63.4837 -147.8214 -62.8502 0.0824 148.7772 148.7934 -148.274 0.4208 0.0416 63.4704 -147.8577 -63.4595 -0.0306 148.6413 148.0177 -148.5535 0.1184 -0.7447 -64.0955 146.9528 62.9082 -0.4426 -149.3943 -148.8838 147.7654 -1.1862 63.5709 -0.0204 -147.9694 0.1088 -63.4825 148.5686 -147.9553 148.4534 0.5045 -64.2464 -0.9527 147.4319 -0.1121 63.1816 -148.4338 148.6328 -148.0734 0.3111 0.677 64.0582 -146.9429 -62.9111 0.4701 149.4691 148.7105 -147.9083 1.0907 -63.5341 0.0561 147.961 -0.1278 63.4624 -148.6327 148.0915 -148.3183 -0.4134 64.2242 0.9293 -147.4518 0.1616 -63.1334 148.4856 -148.6661 148.039 -0.3421 1.1559 -62.8722 147.166 64.7364 0.7083 -149.2535 -146.6281 149.3437 -0.6181 64.155 0.9776 -147.605 -0.6515 -63.829 147.5884 -148.8652 147.9573 -0.6253 -63.6622 -0.388 148.0081 0.606 63.8803 -147.7237 149.3086 -147.4171 0.9789 -1.1306 62.9074 -147.1386 -64.7464 -0.7084 149.2456 146.5717 -149.3903 0.5637 -64.1702 -0.9946 147.6251 0.6504 63.8259 -147.5544 148.8847 -147.9398 0.6799 63.6752 0.4002 -147.9929 -0.6316 -63.9066 147.7003 -149.3565 147.3685 -1.0246 64.0256 0.586 -147.3291 0.49 -62.9496 149.1353 -149.1032 147.4572 -0.4579 -64.034 -0.5895 147.3196 -0.489 62.9556 -149.1354 149.112 -147.4435 0.4656 -0.6294 -64.1739 148.0226 62.6866 -0.8578 -148.6613 -148.5405 147.9151 0.1115 0.6177 64.1556 -148.0746 -62.6754 0.8625 148.6322 148.5647 -147.8974 -0.1277 0.2235 -62.9925 148.3006 63.7407 0.5247 -148.1822 -148.3183 148.4658 -0.2411 -0.2073 63.0007 -148.2765 -63.7453 -0.5372 148.1856 148.3359 -148.4561 0.2668 -0.0074 -63.0924 148.359 63.0927 0.0077 -148.5409 -148.3749 148.5401 -0.0085 -70.4762 66.7094 5.9921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00115 0.00133 0.00294 0.00897 0.01015 0.01087 0.01300 0.01310 0.01315 0.01337 0.01347 0.01428 0.01445 0.01460 0.01465 0.01485 0.01520 0.01527 0.01532 0.01552 0.01561 0.01607 0.01638 0.01755 0.01765 0.01787 0.01884 0.01898 0.01907 0.01932 0.01944 0.01959 0.01996 0.02006 0.02038 0.02574 0.02592 0.02629 0.03754 0.03811 0.03847 0.03958 0.04017 0.04028 0.04048 0.04061 0.04321 0.05450 0.05465 0.05496 0.05645 0.06874 0.06880 0.06949 0.07087 0.07546 0.07574 0.07690 0.07777 0.07980 0.09128 0.09394 0.19210 0.19335 0.19482 0.19638 0.19792 0.19904 0.19945 0.20067 0.20086 0.20106 0.20583 0.32498 0.44384 0.45391 1.23395 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000022 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 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 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 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 3.38520 3.38650 3.36500 3.36467 3.40734 2.78071 3.36082 3.37272 3.37309 3.36411 3.36395 3.40384 3.33996 3.35734 3.36512 3.36106 3.41055 3.35814 3.36605 3.36205 3.40704 3.34192 3.36157 3.37390 3.41876 3.34196 3.36084 3.37347 3.41989 3.34651 3.34678 3.41473 3.36435 3.36376 3.40331 3.37085 3.40459 3.37119 3.40461 3.36193 3.40473 3.40474 1.91023 5.54681 1.90973 5.71696 2.13181 1.85862 1.85683 2.13784 1.85939 1.85744 2.13751 1.85557 2.14018 2.14093 2.14559 1.88806 1.88797 2.12240 1.87947 1.88351 2.12719 1.88353 2.12708 2.12329 2.12320 1.90154 1.89665 2.10902 1.88124 1.89026 2.12871 1.88294 2.12134 2.12788 2.11840 1.90062 1.89566 2.10751 1.87946 1.88875 2.12844 1.88162 2.12240 2.12964 2.12120 1.90485 1.90898 2.08782 1.89453 1.88911 2.11921 1.88518 2.11528 2.13463 2.13082 1.90524 1.90931 2.08674 1.89535 1.89003 2.11835 1.88566 2.11460 2.13517 2.13115 1.90269 1.90258 2.08798 1.87397 1.89484 2.11804 1.89458 2.11813 2.13552 2.13544 1.88610 1.88678 2.12355 1.87776 2.12608 1.87823 2.12585 1.88669 2.12557 2.12617 1.88290 1.88002 2.12430 1.88883 2.12704 1.88153 2.12919 1.88386 2.12600 2.11979 1.88340 1.87972 2.12401 1.88936 2.12690 1.88145 2.12949 1.88381 2.12614 2.11942 1.87851 1.88120 2.12681 1.87551 2.12865 1.87950 2.12920 1.88510 2.12189 2.12994 1.87831 1.88115 2.12691 1.87534 2.12876 1.87945 2.12914 1.88520 2.12193 2.12997 1.96529 2.18758 1.96719 1.89314 1.89744 1.83769 2.17554 -0.01012 1.10332 -2.60848 -1.09097 0.02247 2.59385 2.58787 -2.58187 -0.01049 0.00933 -1.10313 2.60719 1.09035 -0.02211 -2.59497 -2.58796 2.58276 0.00990 -0.01623 1.10126 -2.59941 -1.10659 0.01090 2.59342 2.58003 -2.58567 -0.00315 0.01690 -1.10109 2.60010 1.10700 -0.01098 -2.59298 -2.57990 2.58529 0.00329 -0.02016 1.10003 -2.60181 -1.10021 0.01998 2.60132 2.58121 -2.58179 -0.00045 -2.68473 -0.31609 1.44406 -1.43577 0.93287 2.69303 2.33613 -1.57842 0.18174 -0.17311 2.19553 -2.32750 1.08173 -2.83282 -1.07266 0.00466 1.10301 -2.58741 -1.10295 -0.00460 2.58817 2.59262 -2.59222 0.00055 0.00368 -1.10061 2.59343 1.11041 0.00612 -2.58303 -2.58499 2.59391 0.00476 -0.00401 1.10056 -2.59386 -1.11066 -0.00609 2.58268 2.58470 -2.59391 -0.00514 -0.00939 -1.10777 2.58016 1.09691 -0.00147 -2.59673 -2.59700 2.58780 -0.00746 0.00962 1.10800 -2.57997 -1.09694 0.00144 2.59665 2.59693 -2.58787 0.00734 0.00073 1.10777 -2.58060 -1.10758 -0.00053 2.59428 2.58340 -2.59275 0.00207 -0.01300 -1.11868 2.56481 1.09795 -0.00772 -2.60742 -2.59851 2.57899 -0.02070 1.10952 -0.00036 -2.58255 0.00190 -1.10798 2.59301 -2.58231 2.59100 0.00880 -1.12131 -0.01663 2.57317 -0.00196 1.10273 -2.59066 2.59413 -2.58437 0.00543 0.01182 1.11803 -2.56464 -1.09801 0.00820 2.60873 2.59549 -2.58149 0.01904 -1.10888 0.00098 2.58241 -0.00223 1.10763 -2.59413 2.58468 -2.58864 -0.00722 1.12092 0.01622 -2.57352 0.00282 -1.10189 2.59156 -2.59471 2.58377 -0.00597 0.02017 -1.09733 2.56853 1.12986 0.01236 -2.60497 -2.55914 2.60654 -0.01079 1.11972 0.01706 -2.57619 -0.01137 -1.11403 2.57590 -2.59819 2.58234 -0.01091 -1.11112 -0.00677 2.58323 0.01058 1.11492 -2.57826 2.60593 -2.57291 0.01709 -0.01973 1.09794 -2.56805 -1.13004 -0.01236 2.60483 2.55816 -2.60735 0.00984 -1.11998 -0.01736 2.57654 0.01135 1.11397 -2.57531 2.59853 -2.58204 0.01187 1.11134 0.00698 -2.58296 -0.01102 -1.11538 2.57786 -2.60676 2.57207 -0.01788 1.11746 0.01023 -2.57138 0.00855 -1.09868 2.60290 -2.60234 2.57361 -0.00799 -1.11760 -0.01029 2.57121 -0.00853 1.09878 -2.60290 2.60250 -2.57337 0.00813 -0.01099 -1.12005 2.58348 1.09409 -0.01497 -2.59463 -2.59252 2.58160 0.00195 0.01078 1.11973 -2.58439 -1.09389 0.01505 2.59412 2.59294 -2.58130 -0.00223 0.00390 -1.09943 2.58833 1.11248 0.00916 -2.58627 -2.58864 2.59122 -0.00421 -0.00362 1.09957 -2.58791 -1.11257 -0.00938 2.58633 2.58895 -2.59105 0.00466 -0.00013 -1.10117 2.58935 1.10118 0.00013 -2.59253 -2.58963 2.59251 -0.00015 -1.23004 1.16430 0.10458 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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-1.11868 2.56481 1.09795 -0.00772 -2.60742 -2.59851 2.57899 -0.02070 1.10952 -0.00036 -2.58255 0.00190 -1.10798 2.59301 -2.58231 2.59100 0.00880 -1.12131 -0.01663 2.57317 -0.00196 1.10273 -2.59066 2.59413 -2.58437 0.00543 0.01182 1.11803 -2.56464 -1.09801 0.00820 2.60873 2.59549 -2.58149 0.01904 -1.10888 0.00098 2.58241 -0.00223 1.10763 -2.59413 2.58468 -2.58864 -0.00722 1.12092 0.01622 -2.57352 0.00282 -1.10189 2.59156 -2.59471 2.58377 -0.00597 0.02017 -1.09733 2.56853 1.12986 0.01236 -2.60497 -2.55914 2.60654 -0.01079 1.11972 0.01706 -2.57619 -0.01137 -1.11403 2.57590 -2.59819 2.58234 -0.01091 -1.11112 -0.00677 2.58323 0.01058 1.11492 -2.57826 2.60593 -2.57291 0.01709 -0.01973 1.09794 -2.56805 -1.13004 -0.01236 2.60483 2.55816 -2.60735 0.00984 -1.11998 -0.01736 2.57654 0.01135 1.11397 -2.57531 2.59853 -2.58204 0.01187 1.11134 0.00698 -2.58296 -0.01102 -1.11538 2.57786 -2.60676 2.57207 -0.01788 1.11746 0.01023 -2.57138 0.00855 -1.09868 2.60290 -2.60234 2.57361 -0.00799 -1.11760 -0.01029 2.57121 -0.00853 1.09878 -2.60290 2.60250 -2.57337 0.00813 -0.01099 -1.12005 2.58348 1.09409 -0.01497 -2.59463 -2.59252 2.58160 0.00195 0.01078 1.11973 -2.58439 -1.09389 0.01505 2.59412 2.59294 -2.58130 -0.00223 0.00390 -1.09943 2.58833 1.11248 0.00916 -2.58627 -2.58864 2.59122 -0.00421 -0.00362 1.09957 -2.58791 -1.11257 -0.00938 2.58633 2.58895 -2.59105 0.00466 -0.00013 -1.10117 2.58935 1.10118 0.00013 -2.59253 -2.58963 2.59251 -0.00015 -1.23004 1.16430 0.10458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -9.968050e-15 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 24 24 24 26 26 3 4 5 6 7 24 8 9 10 11 12 13 4 5 8 9 14 6 8 10 15 7 9 11 16 7 10 12 17 11 12 18 9 10 19 11 20 12 21 12 22 23 25 26 27 27 28 1.7914 1.7921 1.7807 1.7805 1.8031 1.4715 1.7785 1.7848 1.785 1.7802 1.7801 1.8012 1.7674 1.7766 1.7807 1.7786 1.8048 1.777 1.7812 1.7791 1.8029 1.7685 1.7789 1.7854 1.8091 1.7685 1.7785 1.7852 1.8097 1.7709 1.771 1.807 1.7803 1.78 1.801 1.7838 1.8016 1.784 1.8016 1.7791 1.8017 1.8017 1.0108 2.9352 1.0106 3.0253 1.1281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 12 1 1 1 4 4 4 5 5 8 9 1 1 1 3 3 3 6 6 8 10 1 1 1 3 3 3 7 7 9 11 1 1 1 4 4 4 7 7 10 12 1 1 1 5 5 5 6 6 11 12 2 2 2 3 3 4 4 9 9 10 2 2 2 3 3 5 5 8 8 11 2 2 2 4 4 6 6 8 8 12 2 2 2 5 5 7 7 9 9 12 2 2 2 6 6 7 7 10 10 11 1 1 1 25 25 24 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 26 26 6 7 24 5 7 24 6 24 24 24 11 12 13 10 12 13 11 13 13 13 8 9 14 5 9 14 8 14 14 14 8 10 15 6 10 15 8 15 15 15 9 11 16 7 11 16 9 16 16 16 10 12 17 7 12 17 10 17 17 17 11 12 18 6 12 18 11 18 18 18 3 4 19 10 19 9 19 10 19 19 3 5 20 11 20 8 20 11 20 20 4 6 21 12 21 8 21 12 21 21 5 7 22 12 22 9 22 12 22 22 6 7 23 11 23 10 23 11 23 23 25 26 27 26 27 28 28 106.4908 106.3886 122.489 106.5351 106.4237 122.4703 106.3165 122.6232 122.666 122.9335 108.1781 108.1727 121.6047 107.6857 107.9172 121.8791 107.9184 121.873 121.6555 121.6504 108.9501 108.6703 120.8378 107.787 108.3039 121.9663 107.8844 121.544 121.9184 121.3756 108.8974 108.6136 120.7517 107.6851 108.2172 121.9507 107.8088 121.6043 122.0196 121.5358 109.1398 109.3764 119.623 108.5486 108.2379 121.422 108.0126 121.1966 122.3052 122.0872 109.1624 109.3954 119.5615 108.5953 108.2909 121.3723 108.0404 121.1577 122.3364 122.1057 109.0159 109.0101 119.6324 107.3705 108.5663 121.3548 108.5516 121.3599 122.3565 122.3519 108.0656 108.1047 121.6704 107.5878 121.8155 107.6149 121.8021 108.0991 121.7862 121.8206 107.882 107.7172 121.7137 108.2221 121.8704 107.8035 121.9935 107.937 121.8107 121.4551 107.9107 107.7003 121.6968 108.2524 121.8626 107.7991 122.0105 107.9341 121.8189 121.4339 107.6306 107.7846 121.8572 107.4586 121.9626 107.6872 121.9942 108.0083 121.5756 122.0369 107.6192 107.7819 121.8629 107.4491 121.9689 107.6847 121.9907 108.0139 121.5775 122.0384 112.6027 125.339 112.7119 108.4691 108.7152 105.2916 124.6494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 4 4 4 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 3 3 3 4 4 4 24 24 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 9 9 9 11 11 11 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 5 5 5 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 1 1 1 3 3 3 15 15 15 3 3 3 9 9 9 16 16 16 1 1 1 7 7 7 16 16 16 1 1 1 3 3 3 16 16 16 4 4 4 10 10 10 17 17 17 1 1 1 7 7 7 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 4 4 4 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 3 3 3 8 8 8 20 20 20 4 4 4 8 8 8 21 21 21 5 5 5 9 9 9 22 22 22 1 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 24 24 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 26 26 8 9 14 8 9 14 8 9 14 8 10 15 8 10 15 8 10 15 9 11 16 9 11 16 9 11 16 10 12 17 10 12 17 10 12 17 11 12 18 11 12 18 11 12 18 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 3 4 19 3 4 19 3 4 19 3 5 20 3 5 20 3 5 20 4 6 21 4 6 21 4 6 21 5 7 22 5 7 22 5 7 22 6 7 23 6 7 23 6 7 23 6 10 15 6 10 15 6 10 15 7 11 16 7 11 16 7 11 16 2 10 19 2 10 19 2 10 19 2 11 20 2 11 20 2 11 20 7 12 17 7 12 17 7 12 17 2 9 19 2 9 19 2 9 19 2 12 21 2 12 21 2 12 21 6 12 18 6 12 18 6 12 18 2 8 20 2 8 20 2 8 20 2 12 22 2 12 22 2 12 22 5 11 18 5 11 18 5 11 18 2 8 21 2 8 21 2 8 21 2 11 23 2 11 23 2 11 23 2 9 22 2 9 22 2 9 22 2 10 23 2 10 23 2 10 23 5 11 20 5 11 20 5 11 20 6 12 21 6 12 21 6 12 21 7 12 22 7 12 22 7 12 22 7 11 23 7 11 23 7 11 23 6 10 23 6 10 23 6 10 23 28 28 -0.5801 63.2153 -149.455 -62.5081 1.2872 148.6169 148.2742 -147.9305 -0.6008 0.5348 -63.2045 149.3811 62.4727 -1.2666 -148.6809 -148.2793 147.9815 0.5671 -0.93 63.0973 -148.9355 -63.4028 0.6246 148.5918 147.8248 -148.1478 -0.1806 0.9681 -63.0878 148.9745 63.4266 -0.6293 -148.567 -147.8177 148.1264 0.1887 -1.1548 63.0273 -149.073 -63.0373 1.1448 149.0446 147.8922 -147.9257 -0.0259 -153.8238 -18.1108 82.7387 -82.2633 53.4497 154.2992 133.8503 -90.4366 10.4128 -9.9186 125.7945 -133.3561 61.9785 -162.3084 -61.459 0.2672 63.1977 -148.2476 -63.1943 -0.2638 148.291 148.5461 -148.5234 0.0313 0.2109 -63.0602 148.5925 63.6219 0.3508 -147.9965 -148.1091 148.6198 0.2725 -0.2297 63.0577 -148.617 -63.6363 -0.3489 147.9764 148.0926 -148.6201 -0.2948 -0.5378 -63.4704 147.8323 62.8484 -0.0842 -148.7815 -148.7973 148.2701 -0.4272 0.5512 63.4837 -147.8214 -62.8502 0.0824 148.7772 148.7934 -148.274 0.4208 0.0416 63.4704 -147.8577 -63.4595 -0.0306 148.6413 148.0177 -148.5535 0.1184 -0.7447 -64.0955 146.9528 62.9082 -0.4426 -149.3943 -148.8838 147.7654 -1.1862 63.5709 -0.0204 -147.9694 0.1088 -63.4825 148.5686 -147.9553 148.4534 0.5045 -64.2464 -0.9527 147.4319 -0.1121 63.1816 -148.4338 148.6328 -148.0734 0.3111 0.677 64.0582 -146.9429 -62.9111 0.4701 149.4691 148.7105 -147.9083 1.0907 -63.5341 0.0561 147.961 -0.1278 63.4624 -148.6327 148.0915 -148.3183 -0.4134 64.2242 0.9293 -147.4518 0.1616 -63.1334 148.4856 -148.6661 148.039 -0.3421 1.1559 -62.8722 147.166 64.7364 0.7083 -149.2535 -146.6281 149.3437 -0.6181 64.155 0.9776 -147.605 -0.6515 -63.829 147.5884 -148.8652 147.9573 -0.6253 -63.6622 -0.388 148.0081 0.606 63.8803 -147.7237 149.3086 -147.4171 0.9789 -1.1306 62.9074 -147.1386 -64.7464 -0.7084 149.2456 146.5717 -149.3903 0.5637 -64.1702 -0.9946 147.6251 0.6504 63.8259 -147.5544 148.8847 -147.9398 0.6799 63.6752 0.4002 -147.9929 -0.6316 -63.9066 147.7003 -149.3565 147.3685 -1.0246 64.0256 0.586 -147.3291 0.49 -62.9496 149.1353 -149.1032 147.4572 -0.4579 -64.034 -0.5895 147.3196 -0.489 62.9556 -149.1354 149.112 -147.4435 0.4656 -0.6294 -64.1739 148.0226 62.6866 -0.8578 -148.6613 -148.5405 147.9151 0.1115 0.6177 64.1556 -148.0746 -62.6754 0.8625 148.6322 148.5647 -147.8974 -0.1277 0.2235 -62.9925 148.3006 63.7407 0.5247 -148.1822 -148.3183 148.4658 -0.2411 -0.2073 63.0007 -148.2765 -63.7453 -0.5372 148.1856 148.3359 -148.4561 0.2668 -0.0074 -63.0924 148.359 63.0927 0.0077 -148.5409 -148.3749 148.5401 -0.0085 -70.4762 66.7094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1098 A 955 A 955 1558 1098 136 136 4527.7135783389 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1611900404 0.000000 3.416240 0.000000 1.791372 2.880666 0.000000 1.792056 2.881775 1.767433 0.000000 1.780681 2.877861 1.776626 2.863332 0.000000 1.780506 2.877401 2.861816 1.777049 2.849998 0.000000 1.803085 2.868982 2.877989 2.879195 1.768469 1.768492 0.000000 2.907220 1.778471 1.780747 1.781237 2.875865 2.875220 3.379989 0.000000 2.900401 1.784765 1.778599 2.874325 1.778865 3.372847 2.870089 1.780340 0.000000 2.900352 1.784964 2.873178 1.779122 3.373398 1.778481 2.870301 1.780025 2.882205 0.000000 2.909983 1.780209 2.886077 3.388451 1.785392 2.873409 1.770898 2.882279 1.783778 2.882793 0.000000 2.909993 1.780128 3.387105 2.887199 2.873770 1.785161 1.771040 2.882116 2.882546 1.783955 1.779056 0.000000 5.217471 1.801232 4.513734 4.514622 4.514143 4.513652 4.501318 3.124893 3.134558 3.134638 3.127181 3.127034 0.000000 3.127433 4.516347 1.804784 3.123874 3.125468 4.500441 4.513626 3.134759 3.124611 4.513060 4.517642 5.191852 5.948218 0.000000 3.125074 4.517124 3.122009 1.802926 4.498886 3.125131 4.512523 3.135093 4.512481 3.125891 5.191347 4.518086 5.949694 3.677014 0.000000 3.102980 4.527193 3.127406 4.494117 1.809132 4.479062 3.116867 4.519968 3.142789 5.182305 3.145187 4.513618 5.968953 3.664116 5.922124 0.000000 3.102375 4.527744 4.492959 3.127533 4.478962 1.809726 3.116810 4.520081 5.182329 3.143445 4.513756 3.145787 5.969633 5.924357 3.664141 5.890362 0.000000 3.120616 4.518167 4.506019 4.506987 3.117421 3.117519 1.806997 5.186780 4.511060 4.511164 3.134727 3.134781 5.954441 5.933931 5.932370 3.645843 3.645257 0.000000 4.536264 3.125650 3.129841 3.130064 4.510776 4.510571 5.180930 1.800953 3.129040 3.129289 4.513692 4.513770 3.667976 3.684419 3.686259 5.956657 5.957479 6.987729 0.000000 4.528757 3.132390 3.129395 4.508050 3.131492 5.174457 4.501350 3.130006 1.801631 4.517710 3.127581 4.513942 3.683128 3.669540 5.947243 3.700300 6.983854 5.940864 3.678659 0.000000 4.528924 3.132315 4.507348 3.129742 5.175019 3.131425 4.501483 3.129867 4.517680 1.801642 4.513931 3.127420 3.682718 5.948252 3.673184 6.983848 3.701532 5.940795 3.679492 5.955050 0.000000 4.538966 3.130666 4.517003 5.190118 3.136790 4.511767 3.124619 4.513578 3.129489 4.520208 1.801707 3.132383 3.676482 5.943889 6.993029 3.700276 5.952707 3.692603 5.942569 3.667346 5.951864 0.000000 4.538904 3.130684 5.188774 4.517928 4.512041 3.136686 3.124692 4.513431 4.519990 3.129675 3.132409 1.801710 3.676420 6.993540 5.944881 5.952537 3.701034 3.692528 5.942800 5.952052 3.667013 3.690582 0.000000 1.471487 4.887727 2.864621 2.864985 2.856801 2.857220 2.881200 4.233119 4.225394 4.225566 4.236080 4.236263 6.688957 3.520480 3.517447 3.484199 3.483756 3.512594 5.693778 5.683802 5.684405 5.696530 5.696699 0.000000 2.080975 5.358450 3.694568 3.277348 3.607161 2.884422 3.146622 4.831388 4.972684 4.470068 4.736088 4.416071 7.139227 4.463486 3.720406 4.289378 2.948207 3.447302 6.315272 6.539586 5.741407 6.164387 5.649988 1.010848 0.000000 3.972089 7.006455 4.267088 4.558007 5.008787 5.407154 5.669785 5.748291 5.968319 6.309890 6.655314 6.847142 8.720204 3.511268 4.201259 5.127164 5.903548 6.377662 6.552401 6.949651 7.547986 8.128015 8.451997 2.935248 3.393729 0.000000 2.082032 5.359663 3.281834 3.697092 2.886155 3.605800 3.144484 4.834610 4.473232 4.973245 4.416153 4.734831 7.140487 3.730402 4.462664 2.951832 4.284759 3.442035 6.319438 5.745344 6.540012 5.649464 6.161533 1.010583 1.642756 3.025286 0.000000 4.293027 7.133719 4.503675 4.458833 5.530635 5.472753 6.066673 5.729426 6.275340 6.223631 7.045872 7.017612 8.797043 3.779097 3.664755 5.941129 5.828396 6.922645 6.334404 7.328211 7.237234 8.645696 8.597806 3.410993 3.728551 1.128104 3.782292 0.000000 CH2B12Cl11NO(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561.7318 AuxInfo=1/0/N:26;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;28;25;27/rA:28nB0B0B0B0B0B0B0B0B0B0B0B0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0Cl0N0H0C0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1991,.0774,1.0273;-1.5756,-.0742,-.9599;1.1741,.724,-.6432;1.0842,-1.0219,-.3833;.2214,1.5124,.6324;.0746,-1.3028,1.0519;-.476,.2606,1.6688;.0625,-.2593,-1.6273;-.4632,1.321,-.9982;-.6114,-1.5259,-.5737;-1.4859,1.0295,.434;-1.5775,-.7277,.6959;-3.0371,-.1547,-2.0095;2.6354,1.5103,-1.3528;2.4482,-2.1214,-.8088;.6923,3.1266,1.3;.3899,-2.6916,2.1685;-.7306,.5373,3.4362;.3418,-.5355,-3.3849;-.7474,2.7292,-2.0855;-1.0545,-3.1529,-1.2082;-2.8449,2.1319,.8629;-3.0349,-1.5134,1.4066;2.3949,.143,1.8823;2.4137,-.5877,2.5806;5.1362,.5955,.9358;2.4955,1.036,2.3446;5.4233,-.3506,.3925; 0.1404754 0.1186388 0.1167420 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-13. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1082 1081 1082 1082 1082 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -5531.15499227296 -5531.15499227 1 5.521658081332e+03 -2.224765012063e+04 6.667284658722e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22817013760 LenX= 22814522616 LenY= 22813315914 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12447 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 22817013760 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.76% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.28D-13 1.15D-09 XBig12= 3.12D+02 3.66D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.28D-13 1.15D-09 XBig12= 8.63D+01 1.45D+00. 84 vectors produced by pass 2 Test12= 1.28D-13 1.15D-09 XBig12= 1.02D+00 9.55D-02. 84 vectors produced by pass 3 Test12= 1.28D-13 1.15D-09 XBig12= 1.30D-02 1.01D-02. 84 vectors produced by pass 4 Test12= 1.28D-13 1.15D-09 XBig12= 1.18D-04 1.01D-03. 84 vectors produced by pass 5 Test12= 1.28D-13 1.15D-09 XBig12= 5.56D-07 4.86D-05. 79 vectors produced by pass 6 Test12= 1.28D-13 1.15D-09 XBig12= 2.74D-09 3.95D-06. 28 vectors produced by pass 7 Test12= 1.28D-13 1.15D-09 XBig12= 7.46D-12 2.14D-07. 3 vectors produced by pass 8 Test12= 1.28D-13 1.15D-09 XBig12= 2.38D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 614 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.618 0.933 296.500 -1.234 0.998 294.033 516.612 -1.806 515.118 -6.405 2.906 508.458 (Enter /software/all/Gaussian/g16.C02/bin/l716.exe) PT284365.100S 2024-02-22T19:11:46.000 -101.29378 -101.29333 -101.29153 -101.28938 -101.28931 -101.28847 -101.28838 -101.28838 -101.28829 -101.28789 -101.28648 -19.03386 -14.07987 -10.09370 -9.22745 -9.22700 -9.22524 -9.22311 -9.22305 -9.22221 -9.22211 -9.22211 -9.22202 -9.22163 -9.22020 -6.98701 -6.98657 -6.98482 -6.98278 -6.98272 -6.98188 -6.98178 -6.98174 -6.98170 -6.98137 -6.98130 -6.98117 -6.98091 -6.98073 -6.97986 -6.97908 -6.97900 -6.97688 -6.97685 -6.97681 -6.97679 -6.97597 -6.97595 -6.97592 -6.97587 -6.97586 -6.97585 -6.97579 -6.97576 -6.97538 -6.97537 -6.97400 -6.97394 -6.56861 -6.56831 -6.56793 -6.56772 -6.56759 -6.56724 -6.56559 -6.56557 -6.56412 -6.56393 -6.56368 -6.54180 -0.97004 -0.65099 -0.63369 -0.61647 -0.61526 -0.60967 -0.60213 -0.60142 -0.60047 -0.59968 -0.59659 -0.59564 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5.77499 5.88011 5.88606 6.09264 6.10478 6.36686 6.37565 6.38515 6.42990 6.43864 6.65606 6.75474 6.82632 6.86571 6.89534 7.23589 8.31935 8.31971 8.32313 8.32355 8.32900 8.33758 8.34292 8.35911 8.36083 8.36229 8.36332 8.36631 8.36790 8.37362 8.37401 8.37492 8.38016 8.38238 8.38341 8.39345 8.39452 8.40118 8.50553 8.51878 8.51895 8.52218 8.52246 8.52540 8.52571 8.52712 8.53035 8.53170 8.53391 8.53663 8.53693 8.54768 8.55037 8.55230 8.55366 8.55513 8.55739 8.55822 8.56209 8.56305 8.56985 8.57015 8.57155 8.57395 8.57971 8.58170 8.58290 8.58379 8.58987 8.59990 8.60485 11.07353 11.07444 11.09036 11.09400 11.12498 11.12511 11.12642 11.12905 11.13430 11.14994 11.15253 11.17638 11.18150 11.20763 11.25872 11.26389 11.29715 11.30281 11.30384 11.44537 11.45292 11.48416 11.56014 11.84045 11.84210 11.84456 11.84566 11.84692 11.85084 11.85414 11.85658 11.86267 11.86647 14.98753 14.99447 14.99591 15.00564 15.02654 15.08711 15.09669 15.11967 15.15016 15.16598 15.28905 15.87486 22.16024 26.31646 26.38038 26.38277 26.41428 26.43692 26.44341 26.62127 26.79265 26.79762 26.80211 26.83120 33.25357 43.74056 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B B B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl N H C H O -0.041533 0.138742 0.236151 0.206162 0.042212 0.035146 0.171784 0.050373 0.103034 0.093336 0.094947 0.083386 -0.270858 -0.292108 -0.282053 -0.280811 -0.279931 -0.283765 -0.264645 -0.269989 -0.270130 -0.267405 -0.267702 -0.323498 0.102271 -0.050692 0.105846 -0.018270 -2.00000 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 26 28 B B B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl N C O -0.041533 0.138742 0.236151 0.206162 0.042212 0.035146 0.171784 0.050373 0.103034 0.093336 0.094947 0.083386 -0.270858 -0.292108 -0.282053 -0.280811 -0.279931 -0.283765 -0.264645 -0.269989 -0.270130 -0.267405 -0.267702 -0.115380 -0.050692 -0.018270 -2.00000 6.65734550e-01 2.33610236e-02 5.45057494e-01 3.14618018e+02 9.32571067e-01 2.96499690e+02 -1.23351795e+00 9.97897567e-01 2.94032630e+02 -2.3032 -0.4577 -0.0025 -0.0018 0.0029 1.4561 24.3955 36.0151 62.8090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3950 36.0150 62.8090 67.1562 107.5587 112.1623 112.3748 115.3585 116.0553 120.9919 121.3956 122.7612 123.7073 124.6245 125.6822 125.8053 127.1039 127.5227 129.2916 129.5296 143.3350 148.6456 151.8384 159.4298 167.0534 201.4435 231.6884 291.6418 292.0206 292.2574 293.0577 296.9710 310.5276 325.8050 326.0028 402.9229 435.9147 444.8197 445.6024 531.7897 532.7532 579.7172 581.6685 589.7063 592.5808 596.7532 598.0320 666.4315 698.8717 701.5693 709.5137 718.6946 739.0861 744.9670 747.6547 748.1648 758.0237 766.1200 767.8015 781.3860 782.0664 922.7626 925.3015 949.1046 967.6273 979.8062 982.4788 983.9172 1010.6027 1021.3547 1035.8160 1040.2016 1100.0904 1200.9082 1608.7350 2182.1502 3523.5612 3602.8733 13.8408 16.1190 12.1752 12.5859 7.5306 34.1226 34.3556 33.0845 33.1959 22.6896 28.4319 26.3917 34.6057 30.7656 31.2593 29.2100 32.4809 31.9647 21.4669 34.4994 2.1937 14.9659 18.7949 13.0099 4.8594 4.4364 3.0031 26.5986 27.9312 25.8264 24.3399 29.8794 26.3395 31.1881 30.7994 9.1221 11.5250 8.2826 8.2877 9.0143 10.5732 6.1691 8.3896 8.0557 10.8457 10.9410 10.4025 2.9284 8.9654 9.6940 11.2050 5.1835 8.2507 9.8436 10.7172 10.8314 5.4766 9.2711 7.1573 10.7280 10.9886 11.4261 11.4167 11.2038 6.2137 11.1970 11.1964 11.2280 11.1076 6.3948 11.2644 11.4480 1.6439 6.8970 1.1075 13.4279 1.0491 1.0926 0.0049 0.0123 0.0283 0.0334 0.0513 0.2529 0.2556 0.2594 0.2634 0.1957 0.2469 0.2343 0.3120 0.2815 0.2909 0.2724 0.3092 0.3063 0.2114 0.3410 0.0266 0.1948 0.2553 0.1948 0.0799 0.1061 0.0950 1.3329 1.4034 1.2997 1.2316 1.5526 1.4964 1.9505 1.9286 0.8725 1.2903 0.9656 0.9696 1.5020 1.7681 1.2215 1.6724 1.6505 2.2439 2.2956 2.1920 0.7663 2.5800 2.8112 3.3234 1.5775 2.6554 3.2187 3.5297 3.5721 1.8541 3.2061 2.4860 3.8592 3.9599 5.7323 5.7591 5.9463 3.4278 6.3333 6.3676 6.4043 6.6839 3.9303 7.1207 7.2982 1.1721 5.8604 1.6888 37.6728 7.6741 8.3565 0.0091 0.2593 0.1048 2.6337 1.8565 0.0167 0.0001 0.0241 0.0170 0.2784 0.1088 0.1567 0.0377 0.1675 0.0710 0.1020 0.0353 0.0456 0.3501 0.0253 8.0808 0.2729 0.2671 0.7245 2.0074 0.3236 6.6266 0.0003 0.0496 0.1067 0.0696 0.0276 0.0999 0.0086 0.0049 9.6053 0.0017 1.1552 4.1046 63.1056 75.4495 70.3255 36.3307 0.6313 0.1189 0.6875 0.0975 94.0916 0.5689 10.2619 0.1243 36.7103 0.3772 0.0080 3.0181 0.1948 33.5602 1.0526 16.1641 0.8733 0.0447 0.0165 0.0594 7.1766 7.2269 0.5483 0.1514 0.7411 144.2962 267.5074 271.5824 75.9385 16.3663 112.5411 41.8235 99.1584 0.5479 8.1882 0.00 -0.08 -0.01 -0.01 0.01 0.00 0.01 -0.07 -0.01 -0.03 -0.06 -0.01 0.05 -0.05 0.00 -0.04 -0.05 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