Gaussian 16 GINC-PAULA11 HU716XARE [B12I11H](2-)[H](1+) ES64L-G16RevC.02 2-Nov-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 169 169 950 (5D, 7F) def2TZVPP 69 69 C1[X(B12H2I11)] C1[X(B12H2I11)] RB3LYP def2TZVPP FOpt #P B3LYP/def2TZVPP Opt=(Tight) EmpiricalDispersion=GD3BJ Freq SCF=(Conver=10) Integral=(SuperFineGrid,Acc2E=13) 1525.6811699999996 -1 1 AuxInfo=1/0/N:9,10,5,12,4,8,6,11,2,7,3,1,21,17,23,16,20,18,22,14,19,15,13/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.2/rA:25B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIII2IIHH/rB:s1;s1s2;s2s3;s2s4;s1s2s5;s1s3;s3s4s7;s4s5s8;s5s6s9;s1s6s7s10;s7s8s9s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s9;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/hu716xare/4367620/Gau-15922.inp" -scrdir="/work/users/hu716xare/4367620/" Mem=85GB CPU=8-15,24-56,62,63,65-127 Chk=/home/sc.uni-leipzig.de/hu716xare/g16/chk/B12I11HH.chk #P B3LYP/def2TZVPP Opt=(Tight) EmpiricalDispersion=GD3BJ Freq SCF=(Con 1/7=10,18=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=1,74=-5,75=-7,124=41/1,2,3 4//1 5/5=2,6=10,38=5,87=13/2 6/7=2,8=2,9=2,10=2,28=1,87=13/1 7/87=13/1,2,3,16 1/7=10,18=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=10,18=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 [B12I11H](2-)[H](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 11 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 127 127 1 1 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 1 1 -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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 21 2 3 6 7 11 13 3 4 5 6 14 4 7 8 15 5 8 9 16 6 9 10 17 10 11 18 8 11 12 19 9 12 20 10 12 24 11 12 21 12 22 23 25 1.7839 1.7839 1.7839 1.7839 1.7839 2.1796 1.784 1.7813 1.7813 1.784 2.1784 1.7813 1.784 1.7813 2.1784 1.7731 1.7731 1.7739 2.1845 1.7813 1.7739 1.7731 2.1845 1.7813 1.784 2.1784 1.7813 1.784 1.7813 2.1784 1.7739 1.7731 2.1845 1.7739 1.7739 1.1774 1.7813 1.7731 2.1845 1.7813 2.1784 2.1845 2.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 2 2 2 3 3 3 6 6 7 11 1 1 1 3 3 3 4 4 5 6 1 1 1 2 2 2 4 4 7 8 2 2 2 3 3 3 5 5 8 9 2 2 2 4 4 4 6 6 9 10 1 1 1 2 2 2 5 5 10 11 1 1 1 3 3 3 8 8 11 12 3 3 3 4 4 4 7 7 9 12 4 4 4 5 5 5 8 8 10 12 5 5 5 6 6 6 9 9 11 12 1 1 1 6 6 6 7 7 10 12 7 7 7 8 8 8 9 9 10 11 10 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 21 7 11 13 6 11 13 7 13 13 13 4 5 14 5 6 14 6 14 14 14 4 8 15 7 8 15 7 15 15 15 8 9 16 5 9 16 8 16 16 16 9 10 17 6 10 17 9 17 17 17 5 10 18 10 11 18 11 18 18 18 8 12 19 11 12 19 11 19 19 19 9 12 20 7 12 20 9 20 20 20 10 12 24 8 12 24 10 24 24 24 11 12 21 9 12 21 11 21 21 21 10 12 22 7 12 22 10 22 22 22 9 10 23 10 11 23 11 23 23 23 25 108.0076 108.0076 121.713 108.0076 108.0076 121.713 108.0076 121.713 121.713 121.713 107.7827 107.7827 121.9314 107.7293 108.0 121.782 107.7293 121.8323 121.8323 121.782 107.7827 107.7827 121.9314 108.0 107.7293 121.782 107.7293 121.8323 121.782 121.8323 108.2133 108.3078 122.4124 108.2133 108.3078 122.4124 108.0 121.3355 121.3355 120.4607 108.3078 108.2133 122.4124 108.2133 108.0 121.3355 108.3078 122.4124 120.4607 121.3355 107.7827 107.7827 121.9314 107.7293 108.0 121.782 107.7293 121.8323 121.8323 121.782 107.7827 107.7827 121.9314 108.0 107.7294 121.782 107.7293 121.8323 121.782 121.8323 108.3078 108.2133 122.4124 108.2133 108.0 121.3355 108.3077 122.4124 120.4607 121.3355 107.9256 107.9256 121.7612 107.9256 107.9256 121.7612 107.9256 121.7612 121.7612 121.7612 108.2133 108.0 121.3355 108.3078 108.2133 122.4124 108.3077 120.4607 122.4124 121.3355 107.7827 107.7827 121.9314 108.0 107.7294 121.782 107.7293 121.782 121.8323 121.8323 108.3077 108.2133 122.4124 108.0 108.2133 121.3355 108.3077 120.4607 121.3355 122.4124 75.5116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 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 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 3 3 3 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 3 3 3 13 13 13 5 5 5 6 6 6 14 14 14 1 1 1 6 6 6 14 14 14 1 1 1 3 3 3 14 14 14 3 3 3 4 4 4 14 14 14 1 1 1 7 7 7 15 15 15 2 2 2 4 4 4 15 15 15 1 1 1 2 2 2 15 15 15 3 3 3 8 8 8 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 3 3 3 16 16 16 4 4 4 9 9 9 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 4 4 4 17 17 17 1 1 1 2 2 2 18 18 18 2 2 2 5 5 5 18 18 18 1 1 1 11 11 11 19 19 19 3 3 3 8 8 8 19 19 19 1 1 1 3 3 3 19 19 19 3 3 3 7 7 7 20 20 20 3 3 3 4 4 4 20 20 20 4 4 4 8 8 8 24 24 24 4 4 4 5 5 5 24 24 24 5 5 5 9 9 9 21 21 21 5 5 5 6 6 6 21 21 21 5 6 9 11 12 1 1 1 6 6 6 22 22 22 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 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 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 12 12 12 12 12 12 12 12 12 4 5 14 4 5 14 4 5 14 4 8 15 4 8 15 4 8 15 5 10 18 5 10 18 5 10 18 8 12 19 8 12 19 8 12 19 10 12 22 10 12 22 10 12 22 7 8 15 7 8 15 7 8 15 8 9 16 8 9 16 8 9 16 9 10 17 9 10 17 9 10 17 10 11 18 10 11 18 10 11 18 5 9 16 5 9 16 5 9 16 11 12 19 11 12 19 11 12 19 9 12 20 9 12 20 9 12 20 6 10 17 6 10 17 6 10 17 7 12 20 7 12 20 7 12 20 10 12 24 10 12 24 10 12 24 1 11 18 1 11 18 1 11 18 8 12 24 8 12 24 8 12 24 11 12 21 11 12 21 11 12 21 9 12 21 9 12 21 9 12 21 7 12 22 7 12 22 7 12 22 4 9 20 4 9 20 4 9 20 6 10 22 6 10 22 6 10 22 9 10 23 9 10 23 9 10 23 5 10 24 5 10 24 5 10 24 10 11 23 10 11 23 10 11 23 6 11 21 6 11 21 6 11 21 7 11 23 7 11 23 7 11 23 1 7 22 1 7 22 1 7 22 7 8 23 7 8 23 7 8 23 25 25 25 25 25 8 9 23 8 9 23 8 9 23 -0.2097 -63.2317 148.2793 63.2317 0.2097 -148.2793 -148.489 148.489 0.0 0.2097 63.2317 -148.2793 -63.2317 -0.2097 148.2793 148.489 -148.489 0.0 -0.2097 -63.2317 148.2793 63.2317 0.2097 -148.2793 -148.489 148.489 0.0 0.2097 63.2317 -148.2793 -63.2317 -0.2097 148.2793 148.489 -148.489 0.0 -0.2097 -63.2317 148.2793 63.2317 0.2097 -148.2793 -148.489 148.489 0.0 63.3265 0.0 -148.1566 0.0 -63.3266 148.5169 -148.5169 148.1566 0.0 0.1298 -63.4274 149.158 63.4658 -0.0914 -147.5059 -148.397 148.0458 0.6313 63.4274 -0.1298 -149.158 0.0914 -63.4658 147.5059 -148.0458 148.397 -0.6313 63.3266 0.0 -148.5169 0.0 -63.3265 148.1566 -148.1566 148.5169 0.0 -0.1297 63.4275 -149.158 -63.4658 0.0914 147.5059 148.397 -148.0458 -0.6313 0.0 -63.3265 148.5169 63.3265 0.0 -148.1566 -148.5169 148.1566 0.0 -63.4274 0.1298 149.158 -0.0914 63.4658 -147.506 148.0458 -148.397 0.6312 0.0 63.6412 -149.427 -63.6412 0.0 146.9318 149.427 -146.9318 0.0 0.0 -63.6412 149.427 63.6412 0.0 -146.9318 -149.427 146.9318 0.0 0.148 63.5197 -148.1662 -63.5197 -0.148 148.1661 148.3141 -148.3141 0.0 0.1297 63.4658 -148.397 -63.4275 -0.0914 148.0458 149.158 -147.5059 0.6313 -0.148 -63.5197 148.1662 63.5197 0.148 -148.1661 -148.3141 148.3141 0.0 0.0 63.6412 -149.427 -63.6412 0.0 146.9318 149.427 -146.9318 0.0 63.4274 -0.1298 -149.158 0.0914 -63.4658 147.506 -148.0458 148.397 -0.6312 0.0 63.3265 -148.5169 -63.3265 0.0 148.1566 148.5169 -148.1566 0.0 -0.1297 63.4274 -149.1581 -63.4658 0.0914 147.5059 148.397 -148.0458 -0.6313 0.0 -63.3265 148.5169 63.3265 0.0 -148.1566 -148.5169 148.1566 0.0 -63.4275 0.1297 149.158 -0.0914 63.4658 -147.5059 148.0458 -148.397 0.6313 0.1479 63.5197 -148.1662 -63.5197 -0.148 148.1662 148.3142 -148.3141 0.0 -63.6412 0.0 149.427 0.0 63.6411 -146.9318 146.9318 -149.427 0.0 -0.1479 63.5197 -148.3142 -63.5197 0.148 148.3141 148.1662 -148.1662 0.0 0.148 -63.5197 148.3141 63.5197 -0.148 -148.3141 -148.1662 148.1662 0.0 0.1297 63.4658 -148.397 -63.4274 -0.0914 148.0458 149.1581 -147.5059 0.6313 -63.6411 0.0 146.9318 0.0 63.6412 -149.427 149.427 -146.9318 0.0 -135.2381 152.4377 -63.9444 79.6734 7.3493 -0.1297 63.4275 -149.158 -63.4658 0.0914 147.5059 148.397 -148.0458 -0.6313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 1111 A 950 A 1845 1111 6223.4322728223 25 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 20 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00719 0.01896 0.02273 0.02412 0.02669 0.03103 0.03266 0.03291 0.03368 0.03420 0.03456 0.03717 0.03746 0.04035 0.04102 0.04123 0.04288 0.04395 0.04425 0.04540 0.04558 0.04585 0.04604 0.04711 0.04798 0.04860 0.04878 0.04942 0.05003 0.05174 0.05543 0.05711 0.05791 0.06178 0.06375 0.06614 0.08225 0.09899 0.10136 0.10502 0.10595 0.10736 0.10910 0.10953 0.11224 0.11353 0.11468 0.11476 0.11508 0.11601 0.11622 0.11627 0.11704 0.11923 0.12116 0.12358 0.12650 0.13714 0.14366 0.14536 0.14624 0.14715 0.14835 0.14916 0.15152 0.15183 0.22078 0.26393 0.52284 -8.89630668e-11 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 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 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 3.38350 3.38351 3.37947 3.37947 3.35707 4.09354 3.38617 3.37759 3.36768 3.37303 4.09133 3.37759 3.37304 3.36768 4.09132 3.36090 3.36089 3.34162 4.10021 3.39178 3.35276 3.30331 4.10736 3.31575 3.37561 4.09752 3.39177 3.37561 3.31574 4.09753 3.35277 3.30330 4.10736 3.33528 3.33528 2.22505 3.35105 3.29833 4.16634 3.35105 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000028 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.874613e-11 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 21 2 3 6 7 11 13 3 4 5 6 14 4 7 8 15 5 8 9 16 6 9 10 17 10 11 18 8 11 12 19 9 12 20 10 12 24 11 12 21 12 22 23 25 1.7905 1.7905 1.7883 1.7883 1.7765 2.1662 1.7919 1.7873 1.7821 1.7849 2.165 1.7873 1.7849 1.7821 2.165 1.7785 1.7785 1.7683 2.1697 1.7949 1.7742 1.748 2.1735 1.7546 1.7863 2.1683 1.7948 1.7863 1.7546 2.1683 1.7742 1.748 2.1735 1.765 1.765 1.1774 1.7733 1.7454 2.2047 1.7733 2.1715 2.2047 1.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 6 6 7 11 1 1 1 3 3 3 4 4 5 6 1 1 1 2 2 2 4 4 7 8 2 2 2 3 3 3 5 5 8 9 2 2 2 4 4 4 6 6 9 10 1 1 1 2 2 2 5 5 10 11 1 1 1 3 3 3 8 8 11 12 3 3 3 4 4 4 7 7 9 12 4 4 4 5 5 5 8 8 10 12 5 5 5 6 6 6 9 9 11 12 1 1 1 6 6 6 7 7 10 12 7 7 7 8 8 8 9 9 10 11 10 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 21 7 11 13 6 11 13 7 13 13 13 4 5 14 5 6 14 6 14 14 14 4 8 15 7 8 15 7 15 15 15 8 9 16 5 9 16 8 16 16 16 9 10 17 6 10 17 9 17 17 17 5 10 18 10 11 18 11 18 18 18 8 12 19 11 12 19 11 19 19 19 9 12 20 7 12 20 9 20 20 20 10 12 24 8 12 24 10 24 24 24 11 12 21 9 12 21 11 21 21 21 10 12 22 7 12 22 10 22 22 22 9 10 23 10 11 23 11 23 23 23 25 107.94 107.9839 122.2652 107.9403 107.9841 122.2646 108.1691 121.5019 121.5013 121.041 108.0232 108.2102 121.8581 107.7494 108.0283 122.2496 108.235 121.7733 121.3342 121.2268 108.0229 108.2098 121.8584 108.0277 107.7488 122.2505 108.2346 121.7737 121.2267 121.334 108.1078 108.0665 122.8364 108.108 108.0667 122.8359 108.0405 121.2305 121.2301 120.1941 108.0384 106.6846 124.446 108.1859 107.0633 122.9379 108.375 121.9338 119.6627 120.4873 107.7423 106.7567 123.4449 106.2766 107.7963 123.5784 107.9287 121.3832 121.18 121.0015 107.7424 106.7567 123.445 107.7966 106.2768 123.5782 107.9288 121.383 121.0014 121.1799 108.0387 106.6848 124.446 108.1861 107.0633 122.9382 108.375 121.9335 119.6626 120.487 106.7723 106.772 123.5563 108.4242 106.8632 122.1674 106.8632 122.167 121.5843 121.5842 110.647 108.91 123.6365 110.64 109.1518 125.1335 110.3223 117.3846 119.7538 116.5436 106.4645 106.4643 123.6238 108.3502 106.4982 122.2315 106.4982 122.2313 121.9001 121.9001 110.6402 109.1522 125.1332 108.9104 110.6472 123.636 110.3224 117.3844 116.5436 119.754 78.5575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 3 3 3 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 3 3 3 13 13 13 5 5 5 6 6 6 14 14 14 1 1 1 6 6 6 14 14 14 1 1 1 3 3 3 14 14 14 3 3 3 4 4 4 14 14 14 1 1 1 7 7 7 15 15 15 2 2 2 4 4 4 15 15 15 1 1 1 2 2 2 15 15 15 3 3 3 8 8 8 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 3 3 3 16 16 16 4 4 4 9 9 9 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 4 4 4 17 17 17 1 1 1 2 2 2 18 18 18 2 2 2 5 5 5 18 18 18 1 1 1 11 11 11 19 19 19 3 3 3 8 8 8 19 19 19 1 1 1 3 3 3 19 19 19 3 3 3 7 7 7 20 20 20 3 3 3 4 4 4 20 20 20 4 4 4 8 8 8 24 24 24 4 4 4 5 5 5 24 24 24 5 5 5 9 9 9 21 21 21 5 5 5 6 6 6 21 21 21 5 6 9 11 12 1 1 1 6 6 6 22 22 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 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 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 12 12 12 12 12 12 12 12 4 5 14 4 5 14 4 5 14 4 8 15 4 8 15 4 8 15 5 10 18 5 10 18 5 10 18 8 12 19 8 12 19 8 12 19 10 12 22 10 12 22 10 12 22 7 8 15 7 8 15 7 8 15 8 9 16 8 9 16 8 9 16 9 10 17 9 10 17 9 10 17 10 11 18 10 11 18 10 11 18 5 9 16 5 9 16 5 9 16 11 12 19 11 12 19 11 12 19 9 12 20 9 12 20 9 12 20 6 10 17 6 10 17 6 10 17 7 12 20 7 12 20 7 12 20 10 12 24 10 12 24 10 12 24 1 11 18 1 11 18 1 11 18 8 12 24 8 12 24 8 12 24 11 12 21 11 12 21 11 12 21 9 12 21 9 12 21 9 12 21 7 12 22 7 12 22 7 12 22 4 9 20 4 9 20 4 9 20 6 10 22 6 10 22 6 10 22 9 10 23 9 10 23 9 10 23 5 10 24 5 10 24 5 10 24 10 11 23 10 11 23 10 11 23 6 11 21 6 11 21 6 11 21 7 11 23 7 11 23 7 11 23 1 7 22 1 7 22 1 7 22 7 8 23 7 8 23 7 8 23 25 25 25 25 25 8 9 23 8 9 23 8 9 0.0748 -63.1602 148.7388 63.6476 0.4126 -147.6883 -148.5652 148.1998 0.0988 -0.0746 63.1601 -148.7394 -63.6475 -0.4128 147.6877 148.5661 -148.1992 -0.0987 -0.0782 -62.1413 149.9874 63.2012 1.1381 -146.7332 -149.0064 148.9305 1.0592 0.0781 62.1412 -149.9875 -63.2013 -1.1382 146.7331 149.006 -148.9308 -1.0595 -0.8665 -62.6176 148.2581 62.6178 0.8667 -148.2576 -149.1248 149.124 -0.0002 63.8399 0.0002 -147.9491 -0.0002 -63.8399 148.2108 -148.2111 147.9492 0.0 -0.2006 -63.7017 149.1447 63.3111 -0.19 -147.3436 -148.8966 147.6023 0.4487 63.5339 0.2165 -147.7607 0.1365 -63.181 148.8418 -148.1654 148.5172 0.54 62.9708 -0.1761 -149.7618 -0.4269 -63.5738 146.8405 -148.4293 148.4238 -1.1619 0.2003 63.7014 -149.1453 -63.311 0.1901 147.3433 148.8971 -147.6018 -0.4485 0.1765 -62.9706 149.7622 63.5738 0.4268 -146.8404 -148.424 148.4289 1.1617 -63.5338 -0.2163 147.7604 -0.1368 63.1806 -148.8426 148.1657 -148.5169 -0.5401 -0.249 62.339 -151.4379 -63.6803 -1.0923 145.1308 149.6851 -147.727 -1.5038 0.2491 -62.3388 151.4382 63.6803 1.0923 -145.1306 -149.6849 147.7271 1.5042 0.7279 62.914 -148.1794 -62.9139 -0.7279 148.1787 148.9073 -148.9067 -0.0001 0.2025 63.1433 -150.6058 -63.0243 -0.0835 146.1674 151.7398 -145.3194 0.9315 -0.2225 -62.6379 150.5193 63.1533 0.7379 -146.1049 -150.6871 146.8975 0.0546 -0.7789 63.9545 -153.3631 -64.0551 0.6783 143.3607 148.7277 -146.5389 -3.8565 63.9199 -0.7066 -146.0759 0.9028 -63.7237 150.9071 -147.3245 148.0491 2.6798 0.2864 62.4709 -150.5709 -62.7848 -0.6003 146.3579 150.8103 -147.0052 -0.047 -0.2024 63.0244 -151.7402 -63.1433 0.0836 145.3189 150.6059 -146.1673 -0.9319 -0.2865 -62.4712 150.5708 62.7848 0.6002 -146.3578 -150.8104 147.0049 0.0469 -63.9199 0.7068 146.0763 -0.9027 63.7241 -150.9064 147.3243 -148.0489 -2.6794 0.2226 62.6382 -150.5192 -63.1534 -0.7378 146.1047 150.6876 -146.8968 -0.0543 -63.9548 0.7788 153.3629 -0.6783 64.0553 -143.3607 146.5389 -148.7275 3.8566 -1.0256 64.4056 -153.6093 -64.2915 1.1397 143.1248 148.6303 -145.9385 -3.9534 1.0255 -64.4059 153.6087 64.2916 -1.1399 -143.1252 -148.6297 145.9388 3.9534 1.0326 64.1608 -148.7467 -64.2133 -1.0852 146.0074 154.8289 -142.043 5.0496 -65.6463 0.0 145.653 -0.0001 65.6462 -148.7008 148.7004 -145.6532 -0.0002 -140.7718 142.4793 -69.3163 68.9837 -0.6447 -1.0327 64.2135 -154.8286 -64.1608 1.0854 142.0433 148.7462 -146.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 1 Grimme-D3(BJ) -0.2261547714 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 1525.6811699999996 AuxInfo=1/0/N:9,10,5,12,4,8,6,11,2,7,3,1,21,17,23,16,20,18,22,14,19,15,13/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.2/rA:25B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIII2IIHH/rB:s1;s1s2;s2s3;s2s4;s1s2s5;s1s3;s3s4s7;s4s5s8;s5s6s9;s1s6s7s10;s7s8s9s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s9;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.783904 0.000000 1.783904 1.783990 0.000000 2.880319 1.781284 1.781284 0.000000 2.880319 1.781284 2.879409 1.773056 0.000000 1.783904 1.783990 2.886556 2.879409 1.781284 0.000000 1.783904 2.886555 1.783989 2.879409 3.384392 2.886555 0.000000 2.880319 2.879409 1.781284 1.773056 2.868865 3.384393 1.781284 0.000000 3.387599 2.881804 2.881804 1.773893 1.773893 2.881804 2.881804 1.773893 0.000000 2.880319 2.879409 3.384393 2.868865 1.773056 1.781284 2.879410 2.868866 1.773893 0.000000 1.783904 2.886555 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3.488370 4.899795 4.882200 3.460704 2.168316 4.882667 5.567281 4.855209 3.423413 3.447081 4.822015 4.115584 4.107007 6.631227 6.605330 4.073797 0.000000 3.489129 4.899789 3.488370 4.882195 5.567282 4.882670 2.168318 3.460699 4.855207 4.822017 3.447082 3.423409 4.115569 6.631217 4.106998 6.605316 7.737595 6.607140 0.000000 4.900490 4.900833 3.504555 3.477215 4.855613 5.571804 3.474560 2.173522 3.418902 4.802792 4.863914 3.411009 6.628818 6.632594 4.137804 4.085686 6.549676 7.737595 4.073780 0.000000 4.881789 4.899204 5.537211 4.843221 3.490853 3.520231 4.812046 4.783509 3.399348 2.204734 3.447603 3.368466 6.608021 6.637537 7.700728 6.532523 4.074099 4.147215 6.461479 6.398128 0.000000 3.484741 4.886738 4.886741 5.570336 4.872551 3.470408 3.470404 4.872545 4.866720 3.453929 2.171478 3.453927 4.096203 6.600427 6.600425 7.739205 6.554158 4.061308 4.061300 6.554142 4.018979 0.000000 4.881792 5.537205 4.899206 4.843217 4.783513 4.812055 3.520229 3.490849 3.399349 3.368473 3.447611 2.204741 6.608017 7.700725 6.637524 6.532510 6.398137 6.461492 4.147204 4.074073 3.715897 4.018986 0.000000 4.573848 3.940164 3.940168 2.610566 2.599722 3.938975 3.938969 2.599719 1.177445 2.584241 3.939549 2.584237 6.739936 5.755838 5.755837 3.622464 3.589328 5.728238 5.728230 3.589324 3.528698 5.725282 3.528692 0.000000 4.987977 5.380564 5.380564 4.954115 4.209517 4.234956 4.234940 4.209504 3.296621 2.623192 3.339364 2.623183 6.768607 7.425330 7.425318 6.699697 5.372384 5.435368 5.435338 5.372350 1.924526 3.767050 1.924500 3.335691 0.000000 B12H2I11(1-) 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 1525.6811699999996 AuxInfo=1/0/N:9,4,5,8,10,12,2,3,6,7,11,1,16,17,20,14,15,18,19,22,13,21,23,25/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,22.2,23.2,24.2/rA:25B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIII2II2HH2/rB:s1;s1s2;s2s3;s2s4;s1s2s5;s1s3;s3s4s7;s4s5s8;s5s6s9;s1s6s7s10;s7s8s9s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s9;s21s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.0377933 0.0372774 0.0330117 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= 1094 1094 1094 1094 1094 MxSgAt= 25 MxSgA2= 25. 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= 1097 1094 1094 1094 1097 MxSgAt= 25 MxSgA2= 25. 1 2.51954401e+00 2.24831637e-01 -1.44827807e+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 5 5 5 5 5 5 5 5 5 5 5 5 53 53 53 53 53 53 53 53 53 53 53 1 1 0.000264796 -0.000272274 0.002428862 0.000408166 0.002021717 0.000706307 -0.001838124 0.000331807 0.000670578 -0.001526216 0.002282458 -0.001684795 0.001621427 0.001615719 -0.001961032 0.002166380 -0.000065741 0.000724365 -0.000525701 -0.002139480 0.000889473 -0.001965133 -0.001087116 -0.002120849 0.000706691 -0.000480165 -0.003188534 -0.014778480 0.009982969 0.011656725 0.002624600 -0.003423175 0.001984468 -0.003131269 0.010320147 0.007244876 0.000506714 -0.000508931 -0.003057429 0.000558296 -0.002910603 -0.001629577 0.002765642 -0.001337457 -0.001662210 0.001882153 -0.002404112 0.001062933 0.000494720 -0.002868045 0.000309994 -0.000218303 -0.001729635 -0.002651491 0.001825207 0.000266818 -0.002265851 0.002682397 -0.000792109 0.000511654 -0.018903611 -0.019397569 -0.008094329 -0.000016591 0.000369404 -0.001908029 0.018919647 0.009503137 -0.006107191 0.000443210 -0.000470618 -0.000468396 0.005033382 0.003192851 0.008609479 0.019397569 0.005402171 (Enter /software/all/Gaussian/g16.C02/bin/l716.exe) Closed 1 1 1 -3576.15549677230 -3576.15549677369 -0.000000001386 -3576.15549677384 -0.000000000149 -3576.15549677381 0.000000000029 -3576.15549677379 0.000000000018 -3576.15549677405 -0.000000000258 -3576.15549677422 -0.000000000176 -3576.15549677366 0.000000000568 -3576.15549677415 -0.000000000489 -3576.15549677452 -0.000000000375 -3576.15549677451 0.000000000009 -3576.15549677443 0.000000000080 -3576.15549677454 -0.000000000111 -3576.15549677451 0.000000000036 -3576.15549677445 0.000000000060 -3576.15549677457 -0.000000000120 -3576.15549677 16 1.546913808042e+03 -2.014541004198e+04 8.783909059129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11408506880 LenX= 11405910920 LenY= 11404675488 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) PT1297142.600S Thu Nov 2 20:10:15 2023 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 B B B B B B B B B B B B I I I I I I I I I I I H H -0.013977 -0.117240 -0.119855 0.161627 0.164244 -0.215700 -0.200660 0.179488 -0.300145 0.034657 -0.097410 0.057476 -0.097401 -0.098375 -0.097870 -0.119288 -0.115889 -0.093296 -0.095601 -0.117260 0.213661 -0.106458 0.088338 0.045663 0.061271 -1.00000 -6.80441 -6.80441 -6.74201 -6.73570 -6.73570 -6.73516 -6.73516 -6.72694 -6.72663 -6.72510 -6.72510 -6.71391 -6.71361 -6.70813 -6.70402 -6.70402 -6.70088 -6.70088 -6.69996 -6.69788 -6.69765 -6.69612 -6.66151 -4.82416 -4.82415 -4.82249 -4.82248 -4.81645 -4.81644 -4.76441 -4.75804 -4.75804 -4.75759 -4.75759 -4.75585 -4.75564 -4.74958 -4.74958 -4.74946 -4.74936 -4.74936 -4.74905 -4.74901 -4.74901 -4.74874 -4.74874 -4.74760 -4.74760 -4.74063 -4.74061 -4.74038 -4.74031 -4.73881 -4.73881 -4.73877 -4.73877 -1.87438 -1.87432 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3.35537 3.36529 3.37243 3.38443 3.38978 3.39416 3.40046 3.41316 3.42384 3.43131 3.43436 3.44255 3.44688 3.47763 3.47851 3.48171 3.48768 3.49687 3.50021 3.50805 3.51137 3.51841 3.52120 3.53055 3.53369 3.54128 3.54382 3.55130 3.55200 3.56576 3.58291 3.58328 3.60116 3.60199 3.62650 3.63668 3.63694 3.64146 3.64332 3.64453 3.64569 3.65457 3.65910 3.69105 3.70038 3.70232 3.70796 3.71445 3.71778 3.72350 3.72428 3.72860 3.75376 3.78212 3.81254 3.82678 3.84003 3.85338 3.86888 3.88734 3.88809 3.90760 3.94877 3.95161 3.96044 3.96288 4.01677 4.03613 4.07606 4.29151 4.38849 4.43839 4.56984 4.62201 4.71573 4.80323 4.80429 4.81653 4.82459 4.82834 4.83248 4.83889 4.84322 4.86246 4.87169 4.91335 4.98076 4.98127 5.32003 14.76521 14.77077 14.77654 14.78079 14.78094 14.81222 14.84266 14.84796 14.86113 14.89651 14.91252 15.99585 34.63751 34.68549 34.69705 34.71204 34.73042 34.74409 34.74813 34.74970 34.75631 34.76913 34.76942 34.77461 34.77994 34.78321 34.79061 34.79663 34.79908 34.80170 34.82069 34.83288 34.84954 34.89089 34.93570 34.97652 35.00979 35.01980 35.02174 35.03690 35.05771 35.06290 35.07361 35.07537 35.08454 43.11922 43.13810 43.16898 43.18815 43.18992 43.19599 43.19790 43.20217 43.23212 43.23665 43.24300 117.93376 117.93592 117.99227 117.99707 117.99989 118.00157 118.00525 118.00716 118.01389 118.01710 118.01913 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 B B B B B B B B B B B B I I I I I I I I I I I H H -0.032734 -0.167600 -0.167597 0.181924 0.097973 -0.181880 -0.181879 0.097976 -0.258823 0.140948 -0.145811 0.140958 -0.094998 -0.097137 -0.097133 -0.115730 -0.113455 -0.093959 -0.093960 -0.113456 0.143591 -0.095758 0.143608 0.047079 0.057855 -1.00000 2.51825796e+00 -4.05085290e-05 -1.33194723e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4008 -0.0001 -3.3855 7.2409 -390.4020 -402.0700 -394.8288 -0.0002 -15.0926 0.0002 5.3649 -6.3030 0.9381 -0.0002 -15.0926 0.0002 75.9735 -0.0019 25.9900 28.0350 -0.0014 -22.8922 38.5349 -0.0010 8.2794 0.0008 -10756.2243 -10663.6411 -8464.7894 -0.0014 -170.9327 -0.0009 0.0016 -91.6430 0.0005 -3545.7432 -3147.2617 -3180.8802 0.0016 -52.4651 -0.0013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3576.1554968 2.531E-11 6.228E-7 -2.0208835,0.2621464,1.7587371,-3.6316538,-6.6808152,9.145656 C01 [X(B12H2I11)] 1.4469535 -1.9806033 -1.4488765 -0.000000253 -0.000000715 0.000001083 -0.000000170 0.000001470 0.000001087 0.000000968 -0.000000999 -0.000000166 -0.000000412 0.000000712 0.000000215 0.000000059 -0.000001069 0.000000441 -0.000000096 0.000000204 -0.000000614 -0.000001121 -0.000000491 0.000000551 -0.000000079 -0.000000927 -0.000000410 -0.000000101 -0.000000497 0.000000653 -0.000000966 0.000000921 -0.000000589 -0.000000214 0.000000179 -0.000000027 -0.000000118 -0.000000222 -0.000001519 0.000000836 -0.000000468 -0.000000072 0.000000497 -0.000000235 0.000000245 0.000000217 -0.000000084 0.000000415 0.000000029 0.000000459 0.000000811 -0.000000116 0.000000308 0.000000156 0.000000088 -0.000000149 0.000000013 0.000000363 -0.000000031 -0.000000022 -0.000000060 0.000000606 0.000000099 -0.000000561 -0.000001113 -0.000001031 0.000000206 -0.000000100 -0.000000503 0.000001634 0.000001140 -0.000000325 -0.000000025 0.000000280 0.000000005 -0.000000606 0.000000822 -0.000000495 1525.6811699999996 AuxInfo=1/0/N:9,4,5,8,10,12,2,3,6,7,11,1,16,17,20,14,15,18,19,22,13,21,23,25/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,22.2,23.2,24.2/rA:25B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIII2II2HH2/rB:s1;s1s2;s2s3;s2s4;s1s2s5;s1s3;s3s4s7;s4s5s8;s5s6s9;s1s6s7s10;s7s8s9s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s9;s21s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-PAULA11 HU716XARE [B12I11H](2-)[H](1+) ES64L-G16RevC.02 69 C1[X(B12H2I11)] 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 1525.6811699999996 AuxInfo=1/0/N:9,4,5,8,10,12,2,3,6,7,11,1,16,17,20,14,15,18,19,22,13,21,23,25/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,22.2,23.2,24.2/rA:25B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIII2II2HH2/rB:s1;s1s2;s2s3;s2s4;s1s2s5;s1s3;s3s4s7;s4s5s8;s5s6s9;s1s6s7s10;s7s8s9s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s9;s21s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; [B12I11H](2-)[H](1+) 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 11 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 127 127 1 1 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 1 1 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 1.0000000 1.0000000 (Enter /software/all/Gaussian/g16.C02/bin/l101.exe) Structure from the checkpoint file: "/home/sc.uni-leipzig.de/hu716xare/g16/chk/B12I11HH.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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 21 2 3 6 7 11 13 3 4 5 6 14 4 7 8 15 5 8 9 16 6 9 10 17 10 11 18 8 11 12 19 9 12 20 10 12 24 11 12 21 12 22 23 25 1.7905 1.7905 1.7883 1.7883 1.7765 2.1662 1.7919 1.7873 1.7821 1.7849 2.165 1.7873 1.7849 1.7821 2.165 1.7785 1.7785 1.7683 2.1697 1.7949 1.7742 1.748 2.1735 1.7546 1.7863 2.1683 1.7948 1.7863 1.7546 2.1683 1.7742 1.748 2.1735 1.765 1.765 1.1774 1.7733 1.7454 2.2047 1.7733 2.1715 2.2047 1.9245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 6 6 7 11 1 1 1 3 3 3 4 4 5 6 1 1 1 2 2 2 4 4 7 8 2 2 2 3 3 3 5 5 8 9 2 2 2 4 4 4 6 6 9 10 1 1 1 2 2 2 5 5 10 11 1 1 1 3 3 3 8 8 11 12 3 3 3 4 4 4 7 7 9 12 4 4 4 5 5 5 8 8 10 12 5 5 5 6 6 6 9 9 11 12 1 1 1 6 6 6 7 7 10 12 7 7 7 8 8 8 9 9 10 11 10 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 21 7 11 13 6 11 13 7 13 13 13 4 5 14 5 6 14 6 14 14 14 4 8 15 7 8 15 7 15 15 15 8 9 16 5 9 16 8 16 16 16 9 10 17 6 10 17 9 17 17 17 5 10 18 10 11 18 11 18 18 18 8 12 19 11 12 19 11 19 19 19 9 12 20 7 12 20 9 20 20 20 10 12 24 8 12 24 10 24 24 24 11 12 21 9 12 21 11 21 21 21 10 12 22 7 12 22 10 22 22 22 9 10 23 10 11 23 11 23 23 23 25 107.94 107.9839 122.2652 107.9403 107.9841 122.2646 108.1691 121.5019 121.5013 121.041 108.0232 108.2102 121.8581 107.7494 108.0283 122.2496 108.235 121.7733 121.3342 121.2268 108.0229 108.2098 121.8584 108.0277 107.7488 122.2505 108.2346 121.7737 121.2267 121.334 108.1078 108.0665 122.8364 108.108 108.0667 122.8359 108.0405 121.2305 121.2301 120.1941 108.0384 106.6846 124.446 108.1859 107.0633 122.9379 108.375 121.9338 119.6627 120.4873 107.7423 106.7567 123.4449 106.2766 107.7963 123.5784 107.9287 121.3832 121.18 121.0015 107.7424 106.7567 123.445 107.7966 106.2768 123.5782 107.9288 121.383 121.0014 121.1799 108.0387 106.6848 124.446 108.1861 107.0633 122.9382 108.375 121.9335 119.6626 120.487 106.7723 106.772 123.5563 108.4242 106.8632 122.1674 106.8632 122.167 121.5843 121.5842 110.647 108.91 123.6365 110.64 109.1518 125.1335 110.3223 117.3846 119.7538 116.5436 106.4645 106.4643 123.6238 108.3502 106.4982 122.2315 106.4982 122.2313 121.9001 121.9001 110.6402 109.1522 125.1332 108.9104 110.6472 123.636 110.3224 117.3844 116.5436 119.754 78.5575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 3 3 3 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 3 3 3 13 13 13 5 5 5 6 6 6 14 14 14 1 1 1 6 6 6 14 14 14 1 1 1 3 3 3 14 14 14 3 3 3 4 4 4 14 14 14 1 1 1 7 7 7 15 15 15 2 2 2 4 4 4 15 15 15 1 1 1 2 2 2 15 15 15 3 3 3 8 8 8 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 3 3 3 16 16 16 4 4 4 9 9 9 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 4 4 4 17 17 17 1 1 1 2 2 2 18 18 18 2 2 2 5 5 5 18 18 18 1 1 1 11 11 11 19 19 19 3 3 3 8 8 8 19 19 19 1 1 1 3 3 3 19 19 19 3 3 3 7 7 7 20 20 20 3 3 3 4 4 4 20 20 20 4 4 4 8 8 8 24 24 24 4 4 4 5 5 5 24 24 24 5 5 5 9 9 9 21 21 21 5 5 5 6 6 6 21 21 21 5 6 9 11 12 1 1 1 6 6 6 22 22 22 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 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 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 12 12 12 12 12 12 12 12 12 4 5 14 4 5 14 4 5 14 4 8 15 4 8 15 4 8 15 5 10 18 5 10 18 5 10 18 8 12 19 8 12 19 8 12 19 10 12 22 10 12 22 10 12 22 7 8 15 7 8 15 7 8 15 8 9 16 8 9 16 8 9 16 9 10 17 9 10 17 9 10 17 10 11 18 10 11 18 10 11 18 5 9 16 5 9 16 5 9 16 11 12 19 11 12 19 11 12 19 9 12 20 9 12 20 9 12 20 6 10 17 6 10 17 6 10 17 7 12 20 7 12 20 7 12 20 10 12 24 10 12 24 10 12 24 1 11 18 1 11 18 1 11 18 8 12 24 8 12 24 8 12 24 11 12 21 11 12 21 11 12 21 9 12 21 9 12 21 9 12 21 7 12 22 7 12 22 7 12 22 4 9 20 4 9 20 4 9 20 6 10 22 6 10 22 6 10 22 9 10 23 9 10 23 9 10 23 5 10 24 5 10 24 5 10 24 10 11 23 10 11 23 10 11 23 6 11 21 6 11 21 6 11 21 7 11 23 7 11 23 7 11 23 1 7 22 1 7 22 1 7 22 7 8 23 7 8 23 7 8 23 25 25 25 25 25 8 9 23 8 9 23 8 9 23 0.0748 -63.1602 148.7388 63.6476 0.4126 -147.6883 -148.5652 148.1998 0.0988 -0.0746 63.1601 -148.7394 -63.6475 -0.4128 147.6877 148.5661 -148.1992 -0.0987 -0.0782 -62.1413 149.9874 63.2012 1.1381 -146.7332 -149.0064 148.9305 1.0592 0.0781 62.1412 -149.9875 -63.2013 -1.1382 146.7331 149.006 -148.9308 -1.0595 -0.8665 -62.6176 148.2581 62.6178 0.8667 -148.2576 -149.1248 149.124 -0.0002 63.8399 0.0002 -147.9491 -0.0002 -63.8399 148.2108 -148.2111 147.9492 0.0 -0.2006 -63.7017 149.1447 63.3111 -0.19 -147.3436 -148.8966 147.6023 0.4487 63.5339 0.2165 -147.7607 0.1365 -63.181 148.8418 -148.1654 148.5172 0.54 62.9708 -0.1761 -149.7618 -0.4269 -63.5738 146.8405 -148.4293 148.4238 -1.1619 0.2003 63.7014 -149.1453 -63.311 0.1901 147.3433 148.8971 -147.6018 -0.4485 0.1765 -62.9706 149.7622 63.5738 0.4268 -146.8404 -148.424 148.4289 1.1617 -63.5338 -0.2163 147.7604 -0.1368 63.1806 -148.8426 148.1657 -148.5169 -0.5401 -0.249 62.339 -151.4379 -63.6803 -1.0923 145.1308 149.6851 -147.727 -1.5038 0.2491 -62.3388 151.4382 63.6803 1.0923 -145.1306 -149.6849 147.7271 1.5042 0.7279 62.914 -148.1794 -62.9139 -0.7279 148.1787 148.9073 -148.9067 -0.0001 0.2025 63.1433 -150.6058 -63.0243 -0.0835 146.1674 151.7398 -145.3194 0.9315 -0.2225 -62.6379 150.5193 63.1533 0.7379 -146.1049 -150.6871 146.8975 0.0546 -0.7789 63.9545 -153.3631 -64.0551 0.6783 143.3607 148.7277 -146.5389 -3.8565 63.9199 -0.7066 -146.0759 0.9028 -63.7237 150.9071 -147.3245 148.0491 2.6798 0.2864 62.4709 -150.5709 -62.7848 -0.6003 146.3579 150.8103 -147.0052 -0.047 -0.2024 63.0244 -151.7402 -63.1433 0.0836 145.3189 150.6059 -146.1673 -0.9319 -0.2865 -62.4712 150.5708 62.7848 0.6002 -146.3578 -150.8104 147.0049 0.0469 -63.9199 0.7068 146.0763 -0.9027 63.7241 -150.9064 147.3243 -148.0489 -2.6794 0.2226 62.6382 -150.5192 -63.1534 -0.7378 146.1047 150.6876 -146.8968 -0.0543 -63.9548 0.7788 153.3629 -0.6783 64.0553 -143.3607 146.5389 -148.7275 3.8566 -1.0256 64.4056 -153.6093 -64.2915 1.1397 143.1248 148.6303 -145.9385 -3.9534 1.0255 -64.4059 153.6087 64.2916 -1.1399 -143.1252 -148.6297 145.9388 3.9534 1.0326 64.1608 -148.7467 -64.2133 -1.0852 146.0074 154.8289 -142.043 5.0496 -65.6463 0.0 145.653 -0.0001 65.6462 -148.7008 148.7004 -145.6532 -0.0002 -140.7718 142.4793 -69.3163 68.9837 -0.6447 -1.0327 64.2135 -154.8286 -64.1608 1.0854 142.0433 148.7462 -146.0075 -5.0497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00686 0.00931 0.00938 0.01137 0.01173 0.01197 0.01243 0.01257 0.01362 0.01436 0.01477 0.01514 0.01528 0.01567 0.01604 0.01753 0.01849 0.01918 0.01969 0.02058 0.02106 0.02125 0.02140 0.02166 0.02192 0.02229 0.02262 0.02317 0.02375 0.02426 0.02618 0.02714 0.02764 0.03522 0.03544 0.03582 0.03624 0.03677 0.03721 0.03745 0.03787 0.03843 0.04409 0.06018 0.06171 0.06606 0.06683 0.06714 0.06745 0.07397 0.08187 0.08232 0.08490 0.08648 0.09083 0.10747 0.11630 0.13956 0.13967 0.14029 0.14098 0.14183 0.14214 0.14268 0.14317 0.14403 0.20529 0.25557 0.55528 Angle between quadratic step and forces= 58.85 degrees. 1 2 0.00000380 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.38350 3.38351 3.37947 3.37947 3.35707 4.09354 3.38617 3.37759 3.36768 3.37303 4.09133 3.37759 3.37304 3.36768 4.09132 3.36090 3.36089 3.34162 4.10021 3.39178 3.35276 3.30331 4.10736 3.31575 3.37561 4.09752 3.39177 3.37561 3.31574 4.09753 3.35277 3.30330 4.10736 3.33528 3.33528 2.22505 3.35105 3.29833 4.16634 3.35105 4.10350 4.16636 3.63683 1.88391 1.88468 2.13393 1.88391 1.88468 2.13392 1.88791 2.12061 2.12060 2.11256 1.88536 1.88862 2.12682 1.88058 1.88545 2.13366 1.88906 2.12535 2.11768 2.11581 1.88535 1.88862 2.12683 1.88544 1.88057 2.13367 1.88905 2.12535 2.11581 2.11768 1.88684 1.88612 2.14390 1.88684 1.88612 2.14389 1.88566 2.11587 2.11586 2.09778 1.88563 1.86200 2.17199 1.88820 1.86861 2.14567 1.89150 2.12815 2.08851 2.10290 1.88046 1.86326 2.15452 1.85488 1.88140 2.15685 1.88371 2.11854 2.11499 2.11187 1.88046 1.86326 2.15452 1.88141 1.85488 2.15685 1.88371 2.11853 2.11187 2.11499 1.88563 1.86200 2.17199 1.88820 1.86861 2.14568 1.89150 2.12814 2.08851 2.10289 1.86353 1.86352 2.15646 1.89236 1.86511 2.13222 1.86511 2.13222 2.12205 2.12204 1.93115 1.90084 2.15786 1.93103 1.90506 2.18399 1.92549 2.04875 2.09010 2.03407 1.85816 1.85815 2.15764 1.89107 1.85874 2.13334 1.85874 2.13334 2.12756 2.12756 1.93104 1.90506 2.18399 1.90085 1.93116 2.15786 1.92549 2.04874 2.03407 2.09010 1.37109 0.00131 -1.10235 2.59598 1.11086 0.00720 -2.57765 -2.59295 2.58657 0.00173 -0.00130 1.10235 -2.59599 -1.11086 -0.00720 2.57764 2.59297 -2.58656 -0.00172 -0.00137 -1.08457 2.61777 1.10307 0.01986 -2.56098 -2.60065 2.59933 0.01849 0.00136 1.08457 -2.61778 -1.10307 -0.01987 2.56098 2.60065 -2.59933 -0.01849 -0.01512 -1.09288 2.58759 1.09289 0.01513 -2.58758 -2.60272 2.60271 -0.00000 1.11422 0.00000 -2.58220 -0.00000 -1.11422 2.58677 -2.58677 2.58220 -0.00000 -0.00350 -1.11180 2.60307 1.10499 -0.00332 -2.57163 -2.59874 2.57615 0.00783 1.10888 0.00378 -2.57891 0.00238 -1.10272 2.59778 -2.58597 2.59211 0.00942 1.09905 -0.00307 -2.61384 -0.00745 -1.10957 2.56285 -2.59058 2.59048 -0.02028 0.00350 1.11180 -2.60308 -1.10499 0.00332 2.57163 2.59875 -2.57614 -0.00783 0.00308 -1.09904 2.61384 1.10957 0.00745 -2.56285 -2.59049 2.59057 0.02028 -1.10887 -0.00378 2.57891 -0.00239 1.10271 -2.59779 2.58598 -2.59211 -0.00943 -0.00435 1.08802 -2.64309 -1.11143 -0.01906 2.53301 2.61250 -2.57832 -0.02625 0.00435 -1.08802 2.64310 1.11143 0.01906 -2.53301 -2.61249 2.57832 0.02625 0.01271 1.09806 -2.58622 -1.09806 -0.01270 2.58621 2.59892 -2.59891 -0.00000 0.00353 1.10206 -2.62857 -1.09998 -0.00146 2.55110 2.64836 -2.53630 0.01626 -0.00388 -1.09324 2.62706 1.10223 0.01288 -2.55001 -2.62999 2.56384 0.00095 -0.01359 1.11622 -2.67669 -1.11797 0.01184 2.50212 2.59579 -2.55759 -0.06731 1.11561 -0.01233 -2.54950 0.01576 -1.11219 2.63383 -2.57130 2.58394 0.04677 0.00500 1.09032 -2.62796 -1.09580 -0.01048 2.55443 2.63214 -2.56572 -0.00082 -0.00353 1.09998 -2.64837 -1.10206 0.00146 2.53629 2.62857 -2.55110 -0.01626 -0.00500 -1.09033 2.62796 1.09580 0.01047 -2.55443 -2.63214 2.56572 0.00082 -1.11561 0.01234 2.54951 -0.01575 1.11220 -2.63381 2.57129 -2.58394 -0.04677 0.00389 1.09324 -2.62706 -1.10224 -0.01288 2.55001 2.62999 -2.56383 -0.00095 -1.11622 0.01359 2.67669 -0.01184 1.11798 -2.50212 2.55759 -2.59578 0.06731 -0.01790 1.12409 -2.68099 -1.12210 0.01989 2.49800 2.59409 -2.54711 -0.06900 0.01790 -1.12410 2.68098 1.12210 -0.01989 -2.49801 -2.59408 2.54711 0.06900 0.01802 1.11982 -2.59612 -1.12073 -0.01894 2.54831 2.70227 -2.47912 0.08813 -1.14574 0.00000 2.54212 -0.00000 1.14574 -2.59532 2.59531 -2.54213 -0.00000 -2.45693 2.48673 -1.20980 1.20399 -0.01125 -0.01802 1.12074 -2.70227 -1.11982 0.01894 2.47912 2.59611 -2.54831 -0.08813 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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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0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.001433e-10 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 21 2 3 6 7 11 13 3 4 5 6 14 4 7 8 15 5 8 9 16 6 9 10 17 10 11 18 8 11 12 19 9 12 20 10 12 24 11 12 21 12 22 23 25 1.7905 1.7905 1.7883 1.7883 1.7765 2.1662 1.7919 1.7873 1.7821 1.7849 2.165 1.7873 1.7849 1.7821 2.165 1.7785 1.7785 1.7683 2.1697 1.7949 1.7742 1.748 2.1735 1.7546 1.7863 2.1683 1.7948 1.7863 1.7546 2.1683 1.7742 1.748 2.1735 1.765 1.765 1.1774 1.7733 1.7454 2.2047 1.7733 2.1715 2.2047 1.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 6 6 7 11 1 1 1 3 3 3 4 4 5 6 1 1 1 2 2 2 4 4 7 8 2 2 2 3 3 3 5 5 8 9 2 2 2 4 4 4 6 6 9 10 1 1 1 2 2 2 5 5 10 11 1 1 1 3 3 3 8 8 11 12 3 3 3 4 4 4 7 7 9 12 4 4 4 5 5 5 8 8 10 12 5 5 5 6 6 6 9 9 11 12 1 1 1 6 6 6 7 7 10 12 7 7 7 8 8 8 9 9 10 11 10 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 21 7 11 13 6 11 13 7 13 13 13 4 5 14 5 6 14 6 14 14 14 4 8 15 7 8 15 7 15 15 15 8 9 16 5 9 16 8 16 16 16 9 10 17 6 10 17 9 17 17 17 5 10 18 10 11 18 11 18 18 18 8 12 19 11 12 19 11 19 19 19 9 12 20 7 12 20 9 20 20 20 10 12 24 8 12 24 10 24 24 24 11 12 21 9 12 21 11 21 21 21 10 12 22 7 12 22 10 22 22 22 9 10 23 10 11 23 11 23 23 23 25 107.94 107.9839 122.2652 107.9403 107.9841 122.2646 108.1691 121.5019 121.5013 121.041 108.0232 108.2102 121.8581 107.7494 108.0283 122.2496 108.235 121.7733 121.3342 121.2268 108.0229 108.2098 121.8584 108.0277 107.7488 122.2505 108.2346 121.7737 121.2267 121.334 108.1078 108.0665 122.8364 108.108 108.0667 122.8359 108.0405 121.2305 121.2301 120.1941 108.0384 106.6846 124.446 108.1859 107.0633 122.9379 108.375 121.9338 119.6627 120.4873 107.7423 106.7567 123.4449 106.2766 107.7963 123.5784 107.9287 121.3832 121.18 121.0015 107.7424 106.7567 123.445 107.7966 106.2768 123.5782 107.9288 121.383 121.0014 121.1799 108.0387 106.6848 124.446 108.1861 107.0633 122.9382 108.375 121.9335 119.6626 120.487 106.7723 106.772 123.5563 108.4242 106.8632 122.1674 106.8632 122.167 121.5843 121.5842 110.647 108.91 123.6365 110.64 109.1518 125.1335 110.3223 117.3846 119.7538 116.5436 106.4645 106.4643 123.6238 108.3502 106.4982 122.2315 106.4982 122.2313 121.9001 121.9001 110.6402 109.1522 125.1332 108.9104 110.6472 123.636 110.3224 117.3844 116.5436 119.754 78.5575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 3 3 3 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 3 3 3 13 13 13 5 5 5 6 6 6 14 14 14 1 1 1 6 6 6 14 14 14 1 1 1 3 3 3 14 14 14 3 3 3 4 4 4 14 14 14 1 1 1 7 7 7 15 15 15 2 2 2 4 4 4 15 15 15 1 1 1 2 2 2 15 15 15 3 3 3 8 8 8 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 3 3 3 16 16 16 4 4 4 9 9 9 17 17 17 2 2 2 6 6 6 17 17 17 2 2 2 4 4 4 17 17 17 1 1 1 2 2 2 18 18 18 2 2 2 5 5 5 18 18 18 1 1 1 11 11 11 19 19 19 3 3 3 8 8 8 19 19 19 1 1 1 3 3 3 19 19 19 3 3 3 7 7 7 20 20 20 3 3 3 4 4 4 20 20 20 4 4 4 8 8 8 24 24 24 4 4 4 5 5 5 24 24 24 5 5 5 9 9 9 21 21 21 5 5 5 6 6 6 21 21 21 5 6 9 11 12 1 1 1 6 6 6 22 22 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 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 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 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 21 21 21 21 21 12 12 12 12 12 12 12 12 4 5 14 4 5 14 4 5 14 4 8 15 4 8 15 4 8 15 5 10 18 5 10 18 5 10 18 8 12 19 8 12 19 8 12 19 10 12 22 10 12 22 10 12 22 7 8 15 7 8 15 7 8 15 8 9 16 8 9 16 8 9 16 9 10 17 9 10 17 9 10 17 10 11 18 10 11 18 10 11 18 5 9 16 5 9 16 5 9 16 11 12 19 11 12 19 11 12 19 9 12 20 9 12 20 9 12 20 6 10 17 6 10 17 6 10 17 7 12 20 7 12 20 7 12 20 10 12 24 10 12 24 10 12 24 1 11 18 1 11 18 1 11 18 8 12 24 8 12 24 8 12 24 11 12 21 11 12 21 11 12 21 9 12 21 9 12 21 9 12 21 7 12 22 7 12 22 7 12 22 4 9 20 4 9 20 4 9 20 6 10 22 6 10 22 6 10 22 9 10 23 9 10 23 9 10 23 5 10 24 5 10 24 5 10 24 10 11 23 10 11 23 10 11 23 6 11 21 6 11 21 6 11 21 7 11 23 7 11 23 7 11 23 1 7 22 1 7 22 1 7 22 7 8 23 7 8 23 7 8 23 25 25 25 25 25 8 9 23 8 9 23 8 9 0.0748 -63.1602 148.7388 63.6476 0.4126 -147.6883 -148.5652 148.1998 0.0988 -0.0746 63.1601 -148.7394 -63.6475 -0.4128 147.6877 148.5661 -148.1992 -0.0987 -0.0782 -62.1413 149.9874 63.2012 1.1381 -146.7332 -149.0064 148.9305 1.0592 0.0781 62.1412 -149.9875 -63.2013 -1.1382 146.7331 149.006 -148.9308 -1.0595 -0.8665 -62.6176 148.2581 62.6178 0.8667 -148.2576 -149.1248 149.124 -0.0002 63.8399 0.0002 -147.9491 -0.0002 -63.8399 148.2108 -148.2111 147.9492 0.0 -0.2006 -63.7017 149.1447 63.3111 -0.19 -147.3436 -148.8966 147.6023 0.4487 63.5339 0.2165 -147.7607 0.1365 -63.181 148.8418 -148.1654 148.5172 0.54 62.9708 -0.1761 -149.7618 -0.4269 -63.5738 146.8405 -148.4293 148.4238 -1.1619 0.2003 63.7014 -149.1453 -63.311 0.1901 147.3433 148.8971 -147.6018 -0.4485 0.1765 -62.9706 149.7622 63.5738 0.4268 -146.8404 -148.424 148.4289 1.1617 -63.5338 -0.2163 147.7604 -0.1368 63.1806 -148.8426 148.1657 -148.5169 -0.5401 -0.249 62.339 -151.4379 -63.6803 -1.0923 145.1308 149.6851 -147.727 -1.5038 0.2491 -62.3388 151.4382 63.6803 1.0923 -145.1306 -149.6849 147.7271 1.5042 0.7279 62.914 -148.1794 -62.9139 -0.7279 148.1787 148.9073 -148.9067 -0.0001 0.2025 63.1433 -150.6058 -63.0243 -0.0835 146.1674 151.7398 -145.3194 0.9315 -0.2225 -62.6379 150.5193 63.1533 0.7379 -146.1049 -150.6871 146.8975 0.0546 -0.7789 63.9545 -153.3631 -64.0551 0.6783 143.3607 148.7277 -146.5389 -3.8565 63.9199 -0.7066 -146.0759 0.9028 -63.7237 150.9071 -147.3245 148.0491 2.6798 0.2864 62.4709 -150.5709 -62.7848 -0.6003 146.3579 150.8103 -147.0052 -0.047 -0.2024 63.0244 -151.7402 -63.1433 0.0836 145.3189 150.6059 -146.1673 -0.9319 -0.2865 -62.4712 150.5708 62.7848 0.6002 -146.3578 -150.8104 147.0049 0.0469 -63.9199 0.7068 146.0763 -0.9027 63.7241 -150.9064 147.3243 -148.0489 -2.6794 0.2226 62.6382 -150.5192 -63.1534 -0.7378 146.1047 150.6876 -146.8968 -0.0543 -63.9548 0.7788 153.3629 -0.6783 64.0553 -143.3607 146.5389 -148.7275 3.8566 -1.0256 64.4056 -153.6093 -64.2915 1.1397 143.1248 148.6303 -145.9385 -3.9534 1.0255 -64.4059 153.6087 64.2916 -1.1399 -143.1252 -148.6297 145.9388 3.9534 1.0326 64.1608 -148.7467 -64.2133 -1.0852 146.0074 154.8289 -142.043 5.0496 -65.6463 0.0 145.653 -0.0001 65.6462 -148.7008 148.7004 -145.6532 -0.0002 -140.7718 142.4793 -69.3163 68.9837 -0.6447 -1.0327 64.2135 -154.8286 -64.1608 1.0854 142.0433 148.7462 -146.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 1 def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1111 A 950 A 950 1845 1111 169 169 6238.6589620914 25 25 25 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) -0.2272840525 0.000000 1.790473 0.000000 1.790478 1.791885 0.000000 2.894939 1.787343 1.787344 0.000000 2.894121 1.782097 2.886816 1.778511 0.000000 1.788339 1.784932 2.894227 2.894332 1.794852 0.000000 1.788338 2.894218 1.784933 2.894327 3.399912 2.896692 0.000000 2.894118 2.886807 1.782097 1.778506 2.878427 3.399912 1.794847 0.000000 3.396942 2.877814 2.877821 1.768307 1.774205 2.894303 2.894301 1.774207 0.000000 2.843623 2.832005 3.338840 2.836055 1.748036 1.754621 2.852117 2.842470 1.764955 0.000000 1.776487 2.885449 2.885455 3.399667 2.895903 1.786296 1.786296 2.895902 2.904069 1.773301 0.000000 2.843618 3.338826 2.832005 2.836048 2.842466 2.852116 1.754616 1.748032 1.764952 1.745399 1.773299 0.000000 2.166207 3.469765 3.469759 4.879121 4.875258 3.455293 3.455282 4.875246 5.563139 4.825781 3.437595 4.825772 0.000000 3.461977 2.165037 3.469655 3.457918 3.446174 3.446772 4.874810 4.866694 4.849743 4.809567 4.859108 5.503844 4.089629 0.000000 3.461984 3.469667 2.165035 3.457923 4.866707 4.874822 3.446769 3.446170 4.849747 5.503855 4.859111 4.809560 4.089624 4.102476 0.000000 4.891522 3.479665 3.479658 2.169739 3.445637 4.879449 4.879439 3.445626 3.419640 4.811385 5.569148 4.811376 6.620664 4.103951 4.103947 0.000000 4.900491 3.504554 4.900834 3.477211 2.173519 3.474567 5.571801 4.855608 3.418898 3.411017 4.863920 4.802791 6.628833 4.137810 6.632599 4.085692 0.000000 3.489126 3.488370 4.899795 4.882200 3.460704 2.168316 4.882667 5.567281 4.855209 3.423413 3.447081 4.822015 4.115584 4.107007 6.631227 6.605330 4.073797 0.000000 3.489129 4.899789 3.488370 4.882195 5.567282 4.882670 2.168318 3.460699 4.855207 4.822017 3.447082 3.423409 4.115569 6.631217 4.106998 6.605316 7.737595 6.607140 0.000000 4.900490 4.900833 3.504555 3.477215 4.855613 5.571804 3.474560 2.173522 3.418902 4.802792 4.863914 3.411009 6.628818 6.632594 4.137804 4.085686 6.549676 7.737595 4.073780 0.000000 4.881789 4.899204 5.537211 4.843221 3.490853 3.520231 4.812046 4.783509 3.399348 2.204734 3.447603 3.368466 6.608021 6.637537 7.700728 6.532523 4.074099 4.147215 6.461479 6.398128 0.000000 3.484741 4.886738 4.886741 5.570336 4.872551 3.470408 3.470404 4.872545 4.866720 3.453929 2.171478 3.453927 4.096203 6.600427 6.600425 7.739205 6.554158 4.061308 4.061300 6.554142 4.018979 0.000000 4.881792 5.537205 4.899206 4.843217 4.783513 4.812055 3.520229 3.490849 3.399349 3.368473 3.447611 2.204741 6.608017 7.700725 6.637524 6.532510 6.398137 6.461492 4.147204 4.074073 3.715897 4.018986 0.000000 4.573848 3.940164 3.940168 2.610566 2.599722 3.938975 3.938969 2.599719 1.177445 2.584241 3.939549 2.584237 6.739936 5.755838 5.755837 3.622464 3.589328 5.728238 5.728230 3.589324 3.528698 5.725282 3.528692 0.000000 4.987977 5.380564 5.380564 4.954115 4.209517 4.234956 4.234940 4.209504 3.296621 2.623192 3.339364 2.623183 6.768607 7.425330 7.425318 6.699697 5.372384 5.435368 5.435338 5.372350 1.924526 3.767050 1.924500 3.335691 0.000000 B12H2I11(1-) 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 1525.6811699999996 AuxInfo=1/0/N:9,4,5,8,10,12,2,3,6,7,11,1,16,17,20,14,15,18,19,22,13,21,23,25/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,22.2,23.2,24.2/rA:25B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIII2II2HH2/rB:s1;s1s2;s2s3;s2s4;s1s2s5;s1s3;s3s4s7;s4s5s8;s5s6s9;s1s6s7s10;s7s8s9s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s9;s21s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.0377933 0.0372774 0.0330117 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= 1097 1093 1093 1094 1097 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -3576.15549677457 -3576.15549677404 0.000000000535 -3576.15549677436 -0.000000000324 -3576.15549677451 -0.000000000153 -3576.15549677 4 1.546913808042e+03 -2.014541004198e+04 8.783909059128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11408506880 LenX= 11405910920 LenY= 11404675488 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 10916 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11408506880 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 318. 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= 850000000 NMat= 75 IRICut= 187 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= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.28% of shell-pairs survive, threshold= 0.20 IRatSp=84. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.69D-13 1.28D-09 XBig12= 7.84D+02 8.92D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.69D-13 1.28D-09 XBig12= 2.03D+02 2.15D+00. 75 vectors produced by pass 2 Test12= 1.69D-13 1.28D-09 XBig12= 8.52D+00 2.53D-01. 75 vectors produced by pass 3 Test12= 1.69D-13 1.28D-09 XBig12= 2.38D-01 4.04D-02. 75 vectors produced by pass 4 Test12= 1.69D-13 1.28D-09 XBig12= 4.27D-03 6.93D-03. 75 vectors produced by pass 5 Test12= 1.69D-13 1.28D-09 XBig12= 3.40D-05 6.63D-04. 75 vectors produced by pass 6 Test12= 1.69D-13 1.28D-09 XBig12= 1.32D-07 4.92D-05. 62 vectors produced by pass 7 Test12= 1.69D-13 1.28D-09 XBig12= 5.17D-10 2.14D-06. 3 vectors produced by pass 8 Test12= 1.69D-13 1.28D-09 XBig12= 1.46D-12 1.65D-07. 3 vectors produced by pass 9 Test12= 1.69D-13 1.28D-09 XBig12= 4.60D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 593 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 497.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.201 0.000 522.080 1.794 -0.000 466.027 918.884 0.001 1011.935 -1.955 -0.000 873.140 (Enter /software/all/Gaussian/g16.C02/bin/l716.exe) PT366859.600S Thu Nov 2 21:09:06 2023 -6.80441 -6.80441 -6.74201 -6.73570 -6.73570 -6.73516 -6.73516 -6.72694 -6.72663 -6.72510 -6.72510 -6.71391 -6.71361 -6.70813 -6.70402 -6.70402 -6.70088 -6.70088 -6.69996 -6.69788 -6.69765 -6.69612 -6.66151 -4.82416 -4.82415 -4.82249 -4.82248 -4.81645 -4.81644 -4.76441 -4.75804 -4.75804 -4.75759 -4.75759 -4.75585 -4.75564 -4.74958 -4.74958 -4.74946 -4.74936 -4.74936 -4.74905 -4.74901 -4.74901 -4.74874 -4.74874 -4.74760 -4.74760 -4.74063 -4.74061 -4.74038 -4.74031 -4.73881 -4.73881 -4.73877 -4.73877 -1.87438 -1.87432 -1.87376 -1.87373 -1.86849 -1.86849 -1.86696 -1.86696 -1.86588 -1.86583 -1.81301 -1.81000 -1.80980 -1.80662 -1.80661 -1.80619 -1.80619 -1.80364 -1.80364 -1.80344 -1.80344 -1.80318 -1.80318 -1.80293 -1.80293 -1.80236 -1.80235 -1.79806 -1.79764 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1.75396 1.76169 1.76524 1.77486 1.78150 1.78191 1.78264 1.78560 1.78633 1.79014 1.79307 1.79525 1.79553 1.79788 1.81165 1.81650 1.81662 1.82195 1.82229 1.82538 1.82646 1.82648 1.82813 1.84229 1.84368 1.85147 1.85895 1.86879 1.88129 1.90939 1.90983 1.91018 1.91609 1.92365 1.92595 1.93299 1.93506 1.93919 1.94109 1.94735 1.94814 1.95038 1.95085 1.95798 1.95967 1.96071 1.96431 1.96870 1.97752 2.00046 2.06347 2.07033 2.07140 2.09789 2.10185 2.10533 2.10658 2.12231 2.12282 2.15899 2.16285 2.18468 2.19054 2.22944 2.22953 2.23025 2.23540 2.26014 2.26246 2.26814 2.30632 2.31930 2.32549 2.32770 2.33559 2.33693 2.34761 2.35292 2.36079 2.37220 2.37856 2.38074 2.38277 2.39618 2.42313 2.42699 2.43408 2.43773 2.44279 2.45126 2.45326 2.47636 2.51386 2.51663 2.51705 2.52175 2.54021 2.54405 2.54891 2.60157 2.61763 2.61810 2.62373 2.62502 2.68661 2.68888 2.69153 2.70120 2.70388 2.70952 2.72601 2.72707 2.73299 2.73620 2.74742 2.76165 2.76425 2.77068 2.77292 2.77650 2.78259 2.78691 2.79772 2.79934 2.80069 2.80669 2.83178 2.84992 2.85466 2.90773 2.91527 2.91629 2.92303 2.92590 2.92677 2.92855 2.92963 2.93753 2.94239 2.97153 2.97509 2.97728 2.98973 3.02923 3.03140 3.04027 3.04162 3.05034 3.06251 3.06497 3.06733 3.07433 3.07459 3.07773 3.09651 3.10970 3.11178 3.11728 3.12397 3.13459 3.14420 3.14563 3.16053 3.16556 3.16675 3.17045 3.17069 3.17275 3.17679 3.17990 3.17992 3.18322 3.18409 3.18716 3.18918 3.19263 3.19298 3.19567 3.19664 3.19948 3.20341 3.20345 3.20671 3.20853 3.22067 3.22107 3.22687 3.22879 3.23171 3.23266 3.23675 3.24166 3.24368 3.24603 3.24892 3.25428 3.26005 3.26595 3.27114 3.27264 3.28734 3.29155 3.29260 3.30148 3.30242 3.30853 3.31417 3.31872 3.32296 3.32631 3.32837 3.33006 3.33178 3.33534 3.33831 3.34137 3.34414 3.34803 3.34811 3.35291 3.35537 3.36529 3.37243 3.38443 3.38978 3.39416 3.40046 3.41316 3.42384 3.43131 3.43436 3.44255 3.44688 3.47763 3.47851 3.48171 3.48768 3.49687 3.50021 3.50805 3.51137 3.51841 3.52120 3.53055 3.53369 3.54128 3.54382 3.55130 3.55200 3.56576 3.58291 3.58328 3.60116 3.60199 3.62650 3.63668 3.63694 3.64146 3.64332 3.64453 3.64569 3.65457 3.65910 3.69105 3.70038 3.70232 3.70796 3.71445 3.71778 3.72350 3.72428 3.72860 3.75376 3.78212 3.81254 3.82678 3.84003 3.85338 3.86888 3.88734 3.88809 3.90760 3.94877 3.95161 3.96044 3.96288 4.01677 4.03613 4.07606 4.29151 4.38849 4.43839 4.56984 4.62201 4.71573 4.80323 4.80429 4.81653 4.82459 4.82834 4.83248 4.83889 4.84322 4.86246 4.87169 4.91335 4.98076 4.98127 5.32003 14.76521 14.77077 14.77654 14.78079 14.78094 14.81222 14.84266 14.84796 14.86113 14.89651 14.91252 15.99585 34.63751 34.68549 34.69705 34.71204 34.73042 34.74409 34.74813 34.74970 34.75631 34.76913 34.76942 34.77461 34.77994 34.78321 34.79061 34.79663 34.79908 34.80170 34.82069 34.83288 34.84954 34.89089 34.93570 34.97652 35.00979 35.01980 35.02174 35.03690 35.05771 35.06290 35.07361 35.07537 35.08454 43.11922 43.13810 43.16898 43.18815 43.18992 43.19599 43.19790 43.20217 43.23212 43.23665 43.24300 117.93376 117.93592 117.99227 117.99707 117.99989 118.00157 118.00525 118.00716 118.01389 118.01710 118.01913 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 B B B B B B B B B B B B I I I I I I I I I I I H H -0.032734 -0.167600 -0.167597 0.181924 0.097973 -0.181880 -0.181879 0.097976 -0.258823 0.140948 -0.145811 0.140958 -0.094998 -0.097137 -0.097133 -0.115730 -0.113455 -0.093959 -0.093960 -0.113456 0.143591 -0.095758 0.143608 0.047079 0.057855 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B B B B B B B B B B B B I I I I I I I I I I I -0.032734 -0.167600 -0.167597 0.181924 0.097973 -0.181880 -0.181879 0.097976 -0.211744 0.140948 -0.145811 0.140958 -0.094998 -0.097137 -0.097133 -0.115730 -0.113455 -0.093959 -0.093960 -0.113456 0.143591 -0.095758 0.201462 -1.00000 2.51825796e+00 -4.05083784e-05 -1.33194723e+00 5.05200892e+02 1.35552571e-04 5.22079942e+02 1.79431997e+00 -9.84106218e-06 4.66027347e+02 0.0004 0.0004 0.0006 0.6080 0.6986 1.0786 49.6570 51.1728 53.0367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.6570 51.1728 53.0367 55.8159 56.6272 58.1597 58.6432 61.6059 65.1481 65.9003 67.1761 69.2182 69.5471 71.4680 72.8560 78.2199 79.4918 82.3042 127.9827 137.9914 143.5236 143.6034 143.7714 148.2070 150.0826 151.4771 163.5536 327.7795 329.5158 334.3576 357.7444 372.9348 374.3411 461.7738 524.8811 545.7499 548.2233 555.0835 562.5535 564.2854 615.2103 653.3388 654.2418 663.3307 678.9723 703.3837 706.0161 717.0335 721.1712 758.7780 773.6964 778.7914 791.2523 810.3112 843.3196 843.5408 855.3336 869.3318 886.1237 905.7056 909.2242 909.3056 916.9742 922.4611 930.9764 974.4517 990.5957 994.0854 2702.9947 115.7684 113.7759 123.5286 121.3059 120.9791 121.9613 125.0505 97.4210 104.4685 124.9408 118.3011 126.6594 126.8010 121.9089 126.1399 72.1258 67.0450 61.6064 93.2240 81.4256 106.7074 108.2051 110.8286 111.0542 113.8812 116.5327 115.3318 7.0995 6.6887 11.3128 6.9013 11.2000 12.1716 1.5553 1.0437 7.7792 8.5282 10.7182 9.4183 9.8413 8.9086 11.0113 10.6461 10.5341 4.7505 6.8802 6.8544 10.9370 11.0098 9.4094 9.7927 10.8826 9.4446 7.7758 5.5297 10.9189 2.0195 2.0672 9.4968 9.4353 5.5808 9.7070 6.3122 3.8569 10.0127 1.8668 1.4745 3.2899 1.0973 0.1682 0.1755 0.2047 0.2227 0.2286 0.2431 0.2534 0.2178 0.2612 0.3197 0.3145 0.3575 0.3614 0.3669 0.3945 0.2600 0.2496 0.2459 0.8997 0.9135 1.2951 1.3147 1.3497 1.4372 1.5113 1.5754 1.8177 0.4494 0.4279 0.7451 0.5204 0.9178 1.0049 0.1954 0.1694 1.3651 1.5102 1.9458 1.7561 1.8463 1.9866 2.7693 2.6848 2.7309 1.2903 2.0056 2.0130 3.3130 3.3737 3.1918 3.4538 3.8889 3.4839 3.0082 2.3171 4.5776 0.8705 0.9205 4.3936 4.5602 2.7183 4.7288 3.1271 1.9337 5.1131 1.0444 0.8525 1.9155 4.7235 0.1175 0.1402 0.1448 0.0349 0.0780 0.3865 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