Gaussian 09 GINC-KIMIK2194 MSEGADO geometry connectivity EM64L-G09RevD.01 10-Jan-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 34 34 (5D, 7F) def2TZVP RBP86 def2TZVP FOpt #p opt freq=noraman scrf=pcm nosymm geom=connectivity bp86 def2tzvp 1183.5043999999998 -4 1 AuxInfo=1/0/N: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/rA:34MoMoMoMoMoMoMoMoO1O1O1O1O1O1O1O1O1O1O1O1O1O1OOOOO1O1OOOOO1O1/rB:;;;;;;;s1;s2;s1;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s1s3;s2s4;s2s5;s1s6;s7;s8;s4s7;s3s8;s5s7;s6s8;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-96731.inp" -scrdir="/scratch/" chk=Mo8O26_TZ_opt.chk mem=20GB nprocshared=24 #p opt freq=noraman scrf=pcm nosymm geom=connectivity bp86 def2tzvp 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,16=1,25=1,30=1,70=2201,71=1,72=1,74=404/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,16=1,25=1,30=1,70=2205,71=1,74=404/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 geometry connectivity 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 98 98 98 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 11 23 26 27 33 10 12 24 25 28 34 13 15 23 30 31 33 14 16 24 29 32 34 17 19 25 30 31 34 18 20 26 29 32 33 21 27 29 31 33 34 22 28 30 32 33 34 1.7483 1.7492 1.9504 1.9539 2.3671 2.5171 1.748 1.7493 1.9486 1.9524 2.3672 2.5383 1.7467 1.7437 1.9459 1.9845 2.5597 2.3678 1.7467 1.7436 1.9475 1.9844 2.5575 2.3629 1.7462 1.7435 1.9439 2.5619 1.9876 2.3724 1.7462 1.7436 1.9426 2.5655 1.9871 2.3776 1.7387 1.7876 1.9847 1.9793 2.5247 2.1678 1.7386 1.7873 1.9842 1.9791 2.1711 2.5204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 9 9 9 9 9 11 11 11 23 23 23 26 26 27 10 10 10 10 10 12 12 12 24 24 24 25 25 28 13 13 13 13 13 15 15 15 23 23 23 30 30 31 14 14 14 14 14 16 16 16 24 24 24 29 29 32 17 17 17 17 17 19 19 19 25 25 25 30 30 31 18 18 18 18 18 20 20 20 26 26 26 29 29 32 21 21 21 21 27 27 27 27 29 29 29 31 31 33 22 22 22 22 28 28 28 28 30 30 30 32 32 33 1 2 2 1 1 2 4 4 6 3 3 5 3 3 5 4 4 6 1 1 1 1 3 3 3 6 6 7 2 2 2 2 4 4 4 5 5 7 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 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 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 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 23 24 25 26 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 11 23 26 27 33 23 26 33 26 27 33 27 33 33 12 24 25 28 34 24 25 34 25 28 34 28 34 34 15 23 30 31 33 23 30 33 30 31 33 31 33 33 16 24 29 32 34 24 29 34 29 32 34 32 34 34 19 25 30 31 34 25 31 34 30 31 34 31 34 34 20 26 29 32 33 26 32 33 29 32 33 32 33 33 27 29 31 34 29 31 33 34 31 33 34 33 34 34 28 30 32 33 30 32 33 34 32 33 34 33 34 34 3 4 5 6 7 8 6 7 7 5 8 8 5 7 7 6 8 8 3 6 7 8 6 7 8 7 8 8 4 5 7 8 5 7 8 7 8 8 104.7703 103.2064 103.1234 88.443 158.2025 99.0126 98.8266 97.0271 143.045 77.5596 72.9409 77.7119 72.9468 69.7596 104.7609 103.5266 103.4327 88.5323 158.0323 98.9716 98.782 97.2067 142.5281 77.523 72.6125 77.6516 72.6109 69.5001 104.9663 98.8396 101.2225 84.7907 156.0632 101.8298 100.7969 98.9602 144.5602 81.8361 76.6141 71.3079 73.1894 71.3324 104.9828 98.732 101.1102 84.8336 156.0435 101.7945 100.8491 98.9594 144.7179 81.7637 76.8592 71.3742 73.1574 71.2578 105.0276 99.0012 85.2683 101.0697 156.0307 101.988 100.6704 98.9171 81.6627 144.5006 76.7471 71.2171 70.8003 73.0138 105.0175 99.0856 85.2309 101.1894 156.0329 102.0263 100.655 98.9314 81.686 144.3177 76.4909 71.1541 70.8515 73.0488 104.6209 101.1298 101.2859 101.4846 96.7006 97.2163 78.7974 153.8908 149.6043 78.0195 77.6906 78.3782 77.937 75.0953 104.5882 101.1977 101.3694 101.2108 96.6512 97.1356 154.1975 79.0661 149.5665 77.7765 77.9063 78.0198 78.2683 75.1331 118.009 118.2877 118.4905 118.212 120.0008 120.2451 104.3998 109.9161 109.3991 104.5126 110.0007 109.3766 104.4944 108.9735 110.0337 104.5989 108.9479 110.1211 86.2141 86.1248 91.4416 163.7965 160.9826 98.581 91.3866 98.988 91.134 104.7615 85.986 85.9068 163.8017 91.1879 160.5249 91.5525 98.737 91.3152 99.1066 105.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 11 12 15 16 19 20 21 22 11 12 15 16 19 20 21 22 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 27 28 31 32 30 29 33 34 27 28 31 32 30 29 33 34 9 10 13 14 17 18 27 28 9 10 13 14 17 18 27 28 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 193.2133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 193.2932 189.757 189.8163 190.2959 190.2484 183.4183 183.6544 179.9682 180.0474 185.7331 174.3885 185.8547 174.072 180.2841 179.7062 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 9 11 26 27 33 9 11 23 27 33 9 23 26 33 9 9 9 9 11 11 11 11 23 23 23 23 26 26 26 26 27 27 27 27 10 12 25 28 34 10 12 24 28 34 10 24 25 34 10 10 10 10 12 12 12 12 24 24 24 24 25 25 25 25 28 28 28 28 13 15 30 31 33 13 13 15 15 23 23 31 31 33 33 13 13 23 23 30 30 33 33 13 13 13 13 15 15 15 15 23 23 23 23 30 30 30 30 31 31 31 31 14 16 29 32 34 14 14 16 16 24 24 32 32 34 34 14 14 24 24 29 29 34 34 14 14 14 14 16 16 16 16 24 24 24 24 29 29 29 29 32 32 32 32 17 19 30 31 34 17 17 25 25 31 31 34 34 17 17 19 19 25 25 30 30 34 34 17 17 17 17 19 19 19 19 25 25 25 25 30 30 30 30 31 31 31 31 18 20 29 32 33 18 18 26 26 32 32 33 33 18 18 20 20 26 26 29 29 33 33 18 18 18 18 20 20 20 20 26 26 26 26 29 29 29 29 32 32 32 32 21 29 31 33 34 21 21 27 27 31 31 33 33 34 34 21 21 27 27 29 29 33 33 34 34 27 27 27 27 29 29 29 29 31 31 31 31 34 34 34 34 21 21 21 21 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 22 30 32 33 34 22 22 28 28 32 32 33 33 34 34 22 22 28 28 30 30 33 33 34 34 22 22 22 22 28 28 28 28 30 30 30 30 32 32 32 32 34 34 34 34 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 23 23 23 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 24 24 24 24 24 25 25 25 25 25 28 28 28 28 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 23 23 23 23 23 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 25 25 25 25 25 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 26 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 3 3 3 3 3 6 6 6 6 6 7 7 7 7 3 6 7 8 3 6 7 8 3 6 7 8 3 6 7 8 3 6 7 8 4 4 4 4 4 5 5 5 5 5 8 8 8 8 4 5 7 8 4 5 7 8 4 5 7 8 4 5 7 8 4 5 7 8 1 1 1 1 1 5 8 5 8 5 8 5 8 5 8 5 7 5 7 5 7 5 7 1 6 7 8 1 6 7 8 1 6 7 8 1 6 7 8 1 6 7 8 2 2 2 2 2 6 7 6 7 6 7 6 7 6 7 6 8 6 8 6 8 6 8 2 5 7 8 2 5 7 8 2 5 7 8 2 5 7 8 2 5 7 8 2 2 2 2 2 3 8 3 8 3 8 3 8 3 7 3 7 3 7 3 7 3 7 2 4 7 8 2 4 7 8 2 4 7 8 2 4 7 8 2 4 7 8 1 1 1 1 1 4 7 4 7 4 7 4 7 4 8 4 8 4 8 4 8 4 8 1 3 7 8 1 3 7 8 1 3 7 8 1 3 7 8 1 3 7 8 1 1 1 1 1 4 6 4 6 4 6 4 6 4 6 3 5 3 5 3 5 3 5 3 5 1 3 6 8 1 3 6 8 1 3 6 8 1 3 6 8 2 4 5 8 2 4 5 8 2 4 5 8 2 4 5 8 2 4 5 8 2 2 2 2 2 3 5 3 5 3 5 3 5 3 5 4 6 4 6 4 6 4 6 4 6 1 3 6 7 1 3 6 7 1 3 6 7 1 3 6 7 1 3 6 7 2 4 5 7 2 4 5 7 2 4 5 7 2 4 5 7 179.9702 -72.4302 45.5556 94.5788 22.21 179.9158 72.3909 -45.6497 -94.6345 -22.305 -179.826 -75.9374 76.3832 0.2446 -98.8461 98.5729 -0.3399 179.2486 81.3585 -81.2225 179.8647 -0.5468 -15.9537 -178.5347 82.5525 -97.8591 178.476 15.895 -83.0178 96.5707 -98.6562 98.7628 -0.15 179.4385 -179.7912 72.5541 -44.8345 -94.392 -22.2441 179.8838 -72.541 44.9047 94.4289 22.314 179.8272 75.6276 -76.0801 -0.2484 99.0305 -98.6917 -179.2607 0.3543 -81.2003 81.0776 0.5086 -179.8765 15.9873 178.2651 97.6961 -82.6889 -178.1882 -15.9104 -96.4794 83.1355 98.8284 -98.8937 -179.4627 0.1522 -179.2952 73.2713 -55.3649 -95.9067 -23.2589 61.0781 178.3959 168.8885 -73.7937 -62.218 55.0998 -19.4335 97.8843 -94.9104 22.4074 -78.3263 164.0901 -178.0539 64.3625 25.3924 -92.1913 103.3894 -14.1942 97.2686 163.6998 6.3797 -98.774 -84.4176 -17.9864 -175.3065 79.5398 15.7082 82.1395 -75.1806 179.6657 176.928 -116.6407 86.0392 -19.1145 101.483 167.9143 10.5942 -94.5596 179.489 -73.0971 55.806 96.0515 23.4848 -61.202 -178.4445 -169.014 73.7435 61.8494 -55.3932 19.4154 -97.8271 94.8056 -22.4369 78.132 -164.1404 177.7518 -64.5207 -25.439 92.2886 -103.4032 14.3243 -97.533 -163.1357 98.4975 -6.9462 84.4513 18.8486 -79.5182 175.0381 -15.6672 -81.2698 -179.6367 74.9197 -176.843 117.5543 19.1875 -86.2562 -101.3009 -166.9035 94.7296 -10.714 -179.4164 73.0055 -95.5947 -55.5782 -23.4704 -78.0073 164.2465 -177.8415 64.4123 25.3867 -92.3595 103.363 -14.3832 61.6532 178.5067 169.4541 -73.6924 -61.6332 55.2204 -19.4116 97.442 -94.382 22.4715 97.9541 163.5691 -98.0238 7.4052 -84.654 -19.039 79.3682 -175.2029 15.6602 81.2752 179.6824 -74.8887 101.3173 166.9323 -94.6605 10.7684 176.8323 -117.5526 -19.1455 86.2835 179.2353 -73.1651 95.4618 55.2069 23.2696 78.181 -164.2205 178.1044 -64.297 -25.3654 92.2331 -103.3838 14.2148 -61.5312 -178.4531 -169.3487 73.7294 61.934 -54.9879 19.4319 -97.49 94.4624 -22.4595 -97.6303 -164.0753 -6.7815 98.3566 84.6058 18.1608 175.4546 -79.4073 -15.7153 -82.1602 75.1336 -179.7284 -101.4714 -167.9164 -10.6226 94.5155 -176.8969 116.6582 -86.048 19.09 -179.9491 -76.563 76.3472 -0.2332 -0.925 -75.433 170.4871 178.1788 64.0989 61.4189 -52.6611 101.1759 -12.9041 24.0507 -90.0292 -170.6309 75.3478 -64.0886 -178.1099 52.5462 -61.4751 12.8515 -101.1698 89.8738 -24.1476 0.19 86.578 -86.1139 -179.6913 99.6072 -174.0048 13.3033 -80.274 -99.6832 -13.2952 174.013 80.4356 179.8749 -93.7371 93.5711 -0.0063 -0.6545 80.2707 -80.4645 179.7441 -179.6909 -98.7658 100.499 0.7077 -99.7034 -18.7783 -179.5134 80.6952 98.5985 179.5236 18.7884 -81.0029 179.6068 -99.468 99.7968 0.0054 179.9449 76.5081 -76.2942 0.8986 0.2387 75.1735 -170.5777 -178.4719 -64.223 -62.0241 52.2248 -24.0278 90.221 -101.1974 13.0515 170.7591 -75.0618 64.2546 178.4337 -52.0751 62.104 -90.0306 24.1485 -12.964 101.2151 0.7014 -80.4751 80.6737 -179.7241 179.7604 98.5839 -100.2673 -0.665 99.8867 18.7101 179.859 -80.5388 -98.7021 -179.8786 -18.7297 80.8725 -179.5691 99.2543 -99.5968 0.0054 -0.1923 -86.3132 85.8521 179.6965 -99.5174 174.3617 -13.4729 80.3714 99.5567 13.4357 -174.3989 -80.5546 -179.8951 93.984 -93.8507 -0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 0.10000e-02 0.10000e-05 F 34 1.00e+00 60 F IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00715 0.00752 0.00836 0.00947 0.01057 0.01090 0.01137 0.01265 0.01360 0.01476 0.01580 0.01589 0.01639 0.01687 0.01736 0.01923 0.01965 0.02503 0.02697 0.02847 0.03184 0.03329 0.03715 0.03970 0.04375 0.04707 0.05074 0.05219 0.05423 0.05750 0.06279 0.06356 0.06387 0.06546 0.06640 0.06781 0.06824 0.06982 0.07112 0.07241 0.07381 0.07901 0.08142 0.08412 0.08443 0.08464 0.08985 0.09289 0.09606 0.10147 0.10203 0.10275 0.10955 0.11186 0.11509 0.12386 0.12389 0.13686 0.13793 0.13843 0.14108 0.14324 0.14415 0.14508 0.14904 0.15440 0.15462 0.15630 0.16141 0.16530 0.16854 0.17665 0.17712 0.18222 0.18539 0.19737 0.19994 0.20198 0.20285 0.29634 0.30043 0.38493 0.38556 0.38695 0.38890 0.38909 0.38959 0.39060 0.39257 0.39300 0.39322 0.39718 0.39989 0.40345 0.49645 -1.94269040e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 3.25387 3.26505 3.63922 3.63804 4.32371 4.88081 3.25386 3.26506 3.63910 3.63791 4.32369 4.88246 3.25300 3.25008 3.61539 3.73172 4.83553 4.42139 3.25300 3.25007 3.61546 3.73175 4.83545 4.42104 3.25278 3.25103 3.61433 4.81330 3.72798 4.44537 3.25277 3.25104 3.61421 4.81341 3.72788 4.44615 3.23910 3.34798 3.69621 3.69443 4.83560 3.98286 3.23910 3.34799 3.69618 3.69445 3.98291 4.83528 1.83183 1.83700 1.83566 1.57883 2.78389 1.70628 1.70633 1.66747 2.45613 1.35613 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-0.00013 -0.00002 0.00006 0.00013 -0.00013 -0.00002 0.00008 0.00015 -0.00011 0.00000 -0.00007 -0.00005 -0.00014 -0.00022 -0.00007 0.00005 0.00000 0.00005 -0.00001 0.00016 0.00010 0.00019 0.00013 0.00000 -0.00006 -0.00001 -0.00007 0.00002 -0.00004 -0.00011 -0.00017 -0.00014 -0.00020 0.00005 -0.00001 -0.00010 -0.00011 0.00009 0.00001 0.00005 0.00004 0.00024 0.00016 -0.00010 -0.00011 0.00009 0.00001 -0.00008 -0.00009 0.00012 0.00004 -0.00011 -0.00012 0.00008 0.00000 0.00005 0.00000 0.00011 0.00007 -0.00002 -0.00006 0.00004 0.00001 0.00001 -0.00004 0.00007 0.00003 -0.00003 -0.00007 0.00004 0.00000 3.25388 3.26506 3.63924 3.63796 4.32387 4.88087 3.25387 3.26507 3.63914 3.63784 4.32386 4.88233 3.25299 3.25008 3.61529 3.73188 4.83562 4.42123 3.25299 3.25007 3.61535 3.73191 4.83552 4.42093 3.25278 3.25104 3.61434 4.81340 3.72802 4.44513 3.25277 3.25105 3.61424 4.81351 3.72793 4.44581 3.23909 3.34795 3.69609 3.69449 4.83599 3.98303 3.23909 3.34795 3.69607 3.69451 3.98307 4.83572 1.83184 1.83701 1.83570 1.57875 2.78383 1.70627 1.70639 1.66752 2.45604 1.35609 1.24395 1.35816 1.24753 1.20507 1.83184 1.83724 1.83591 1.57882 2.78367 1.70623 1.70636 1.66767 2.45566 1.35605 1.24374 1.35812 1.24728 1.20485 1.83408 1.73963 1.76589 1.48295 2.73503 1.78106 1.75276 1.71193 2.51316 1.44004 1.35144 1.23071 1.25360 1.25212 1.83410 1.73958 1.76580 1.48303 2.73508 1.78104 1.75281 1.71186 2.51325 1.44000 1.35161 1.23070 1.25359 1.25210 1.83271 1.74005 1.48706 1.77220 2.73666 1.77847 1.75078 1.71194 1.43746 2.51208 1.34978 1.23589 1.24965 1.25087 1.83269 1.74015 1.48711 1.77234 2.73670 1.77847 1.75077 1.71193 1.43746 2.51189 1.34958 1.23585 1.24965 1.25084 1.82955 1.77682 1.77889 1.79315 1.68602 1.68611 1.34747 2.66048 2.59701 1.35591 1.35356 1.35927 1.35576 1.31301 1.82953 1.77687 1.77892 1.79302 1.68597 1.68603 2.66064 1.34757 2.59704 1.35362 1.35585 1.35586 1.35923 1.31306 2.11056 2.11075 2.11231 2.11217 2.17699 2.17722 1.83371 1.92611 1.91505 1.83375 1.92616 1.91496 1.82746 1.90519 1.93399 1.82752 1.90515 1.93408 1.48886 1.48452 1.55364 2.90101 2.82101 1.70744 1.62119 1.70346 1.61896 1.82851 1.48870 1.48441 2.90103 1.55352 2.82067 1.62126 1.70752 1.61910 1.70358 1.82861 3.41059 3.41066 3.31704 3.31712 3.31977 3.31980 3.17702 3.17710 3.14254 3.14063 3.26170 3.02153 3.25682 3.02634 3.14444 3.13876 3.12753 -1.27266 0.69026 1.60777 0.35487 -3.13080 1.26965 -0.69323 -1.61016 -0.35826 3.13753 -1.30402 1.29735 -0.00492 -1.70410 1.71071 0.00524 3.13121 1.43435 -1.43402 -3.13949 -0.01352 -0.24706 -3.11543 1.46229 -1.69493 3.11610 0.24774 -1.45774 1.66823 -1.70655 1.70827 0.00280 3.12877 -3.12738 1.27277 -0.68980 -1.60762 -0.35491 3.13060 -1.26981 0.69272 1.60995 0.35824 -3.13753 1.30381 -1.29714 0.00489 1.70430 -1.71076 -3.13139 -0.00514 -1.43422 1.43391 0.01327 3.13952 0.24708 3.11521 1.69458 -1.46236 -3.11588 -0.24775 -1.66838 1.45786 1.70666 -1.70840 -3.12903 -0.00278 -3.11169 1.28936 -0.93551 -1.65330 -0.38138 1.05776 3.12080 2.93965 -1.28050 -1.11139 0.95165 -0.34750 1.71554 -1.68249 0.38055 -1.35624 2.85547 -3.10977 1.10194 0.45445 -1.61703 1.79146 -0.28001 1.72945 2.75141 0.18732 -1.65118 -1.51497 -0.49301 -3.05710 1.38758 0.24120 1.26316 -1.30093 -3.13944 3.05116 -2.21007 1.50903 -0.32947 1.74483 2.76679 0.20270 -1.63581 3.11188 -1.28918 0.93589 1.65342 0.38153 -1.05785 -3.12095 -2.93974 1.28034 1.11112 -0.95199 0.34753 -1.71558 1.68249 -0.38062 1.35604 -2.85555 3.10951 -1.10208 -0.45451 1.61708 -1.79153 0.28006 -1.72966 -2.75132 1.65094 -0.18769 1.51500 0.49334 -1.38759 3.05697 -0.24118 -1.26284 3.13942 1.30079 -3.05106 2.21047 0.32954 -1.50908 -1.74473 -2.76638 1.63587 -0.20276 -3.11563 1.28739 -1.65358 -0.92694 -0.38358 -1.35835 2.85424 -3.11197 1.10062 0.45663 -1.61396 1.79003 -0.28056 1.06203 3.11391 2.94356 -1.28774 -1.11810 0.93378 -0.34662 1.70526 -1.67836 0.37352 1.72691 2.74916 -1.65276 0.18518 -1.51112 -0.48887 1.39239 -3.05285 0.24221 1.26446 -3.13747 -1.29952 1.74410 2.76635 -1.63557 0.20237 3.05737 -2.20357 -0.32230 1.51564 3.11556 -1.28745 1.65348 0.92662 0.38347 1.35845 -2.85418 3.11217 -1.10046 -0.45667 1.61389 -1.79005 0.28051 -1.06198 -3.11388 -2.94352 1.28776 1.11839 -0.93351 0.34666 -1.70525 1.67842 -0.37349 -1.72672 -2.74928 -0.18485 1.65297 1.51107 0.48851 3.05295 -1.39242 -0.24224 -1.26480 1.29964 3.13745 -1.74420 -2.76675 -0.20232 1.63550 -3.05743 2.20320 -1.51555 0.32226 -3.13400 -1.31707 1.33005 0.00475 0.00399 -1.34362 2.92701 3.07732 1.06477 1.07894 -0.93361 1.76278 -0.24977 0.41282 -1.59973 -2.92981 1.34963 -1.06716 -3.07091 0.93119 -1.07255 0.24795 -1.75580 1.59693 -0.40681 -0.00346 1.48225 -1.48490 -3.14120 1.73842 -3.05906 0.25697 -1.39933 -1.74452 -0.25881 3.05722 1.40092 3.13777 -1.65971 1.65633 0.00003 -0.01869 1.41289 -1.42323 3.13877 3.12647 -1.72513 1.72194 0.00075 -1.75512 -0.32353 3.12353 1.40234 1.72032 -3.13128 0.31578 -1.40541 3.12570 -1.72590 1.72117 -0.00002 3.13402 1.31706 -1.33002 -0.00397 -0.00473 1.34354 -2.92707 -3.07743 -1.06486 -1.07931 0.93326 -0.41277 1.59980 -1.76278 0.24979 2.92985 -1.34949 1.06724 3.07108 -0.93086 1.07298 -1.59702 0.40682 -0.24799 1.75585 0.01893 -1.41306 1.42336 -3.13882 -3.12622 1.72497 -1.72180 -0.00079 1.75545 0.32346 -3.12331 -1.40230 -1.72015 3.13105 -0.31572 1.40529 -3.12546 1.72574 -1.72104 -0.00002 0.00344 -1.48208 1.48476 3.14125 -1.73836 3.05930 -0.25705 1.39945 1.74441 0.25888 -3.05746 -1.40097 -3.13779 1.65987 -1.65647 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000668 0.000071 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.725423e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 11 23 26 27 33 10 12 24 25 28 34 13 15 23 30 31 33 14 16 24 29 32 34 17 19 25 30 31 34 18 20 26 29 32 33 21 27 29 31 33 34 22 28 30 32 33 34 1.7219 1.7278 1.9258 1.9252 2.288 2.5828 1.7219 1.7278 1.9257 1.9251 2.288 2.5837 1.7214 1.7199 1.9132 1.9747 2.5589 2.3397 1.7214 1.7199 1.9132 1.9748 2.5588 2.3395 1.7213 1.7204 1.9126 2.5471 1.9728 2.3524 1.7213 1.7204 1.9126 2.5471 1.9727 2.3528 1.7141 1.7717 1.956 1.955 2.5589 2.1076 1.7141 1.7717 1.9559 1.955 2.1077 2.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 9 9 9 9 9 11 11 11 23 23 23 26 26 27 10 10 10 10 10 12 12 12 24 24 24 25 25 28 13 13 13 13 13 15 15 15 23 23 23 30 30 31 14 14 14 14 14 16 16 16 24 24 24 29 29 32 17 17 17 17 17 19 19 19 25 25 25 30 30 31 18 18 18 18 18 20 20 20 26 26 26 29 29 32 21 21 21 21 27 27 27 27 29 29 29 31 31 33 22 22 22 22 28 28 28 28 30 30 30 32 32 33 1 2 2 1 1 2 4 4 6 3 3 5 3 3 5 4 4 6 1 1 1 1 3 3 3 6 6 7 2 2 2 2 4 4 4 5 5 7 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 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 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 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 23 24 25 26 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 11 23 26 27 33 23 26 33 26 27 33 27 33 33 12 24 25 28 34 24 25 34 25 28 34 28 34 34 15 23 30 31 33 23 30 33 30 31 33 31 33 33 16 24 29 32 34 24 29 34 29 32 34 32 34 34 19 25 30 31 34 25 31 34 30 31 34 31 34 34 20 26 29 32 33 26 32 33 29 32 33 32 33 33 27 29 31 34 29 31 33 34 31 33 34 33 34 34 28 30 32 33 30 32 33 34 32 33 34 33 34 34 3 4 5 6 7 8 6 7 7 5 8 8 5 7 7 6 8 8 3 6 7 8 6 7 8 7 8 8 4 5 7 8 5 7 8 7 8 8 104.9559 105.2521 105.1758 90.4605 159.5049 97.7627 97.7655 95.5391 140.7257 77.7003 71.2755 77.8166 71.4814 69.0445 104.9565 105.2669 105.1892 90.4652 159.4952 97.7598 97.7634 95.5482 140.7015 77.6974 71.2616 77.8142 71.4653 69.03 105.0847 99.668 101.1879 84.9745 156.7047 102.0463 100.4293 98.0886 143.9879 82.5033 77.4302 70.5134 71.8218 71.7328 105.0859 99.6642 101.1813 84.979 156.7073 102.0453 100.4331 98.0843 143.9936 82.5007 77.4408 70.5123 71.8217 71.7308 105.0064 99.6957 85.2089 101.5468 156.7984 101.8986 100.3123 98.0878 82.3594 143.9273 77.3372 70.8094 71.5927 71.6631 105.0052 99.7028 85.2119 101.5559 156.8011 101.8989 100.3111 98.0869 82.3591 143.9149 77.3237 70.8071 71.5926 71.661 104.8267 101.8054 101.9259 102.7488 96.5989 96.6091 77.2063 152.4243 148.7939 77.6862 77.5497 77.8769 77.6781 75.2181 104.8251 101.8092 101.9273 102.7404 96.5953 96.6039 152.4343 77.2128 148.7956 77.5539 77.6822 77.6842 77.8743 75.2215 120.9232 120.9352 121.0257 121.0169 124.7296 124.7451 105.0648 110.3584 109.7279 105.0671 110.362 109.7217 104.7047 109.1651 110.8116 104.7082 109.162 110.8184 85.304 85.054 89.0189 166.2025 161.6218 97.8348 92.8869 97.605 92.7575 104.7769 85.2937 85.0472 166.2036 89.0112 161.5988 92.8912 97.841 92.7664 97.6135 104.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 11 12 15 16 19 20 21 22 11 12 15 16 19 20 21 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 27 28 31 32 30 29 33 34 27 28 31 32 30 29 33 9 10 13 14 17 18 27 28 9 10 13 14 17 18 27 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 195.4164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 195.4217 190.0592 190.0649 190.2152 190.2171 182.033 182.0379 180.0511 179.9484 186.8759 173.1275 186.6015 173.3967 180.1628 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 9 11 26 27 33 9 11 23 27 33 9 23 26 33 9 9 9 9 11 11 11 11 23 23 23 23 26 26 26 26 27 27 27 27 10 12 25 28 34 10 12 24 28 34 10 24 25 34 10 10 10 10 12 12 12 12 24 24 24 24 25 25 25 25 28 28 28 28 13 15 30 31 33 13 13 15 15 23 23 31 31 33 33 13 13 23 23 30 30 33 33 13 13 13 13 15 15 15 15 23 23 23 23 30 30 30 30 31 31 31 31 14 16 29 32 34 14 14 16 16 24 24 32 32 34 34 14 14 24 24 29 29 34 34 14 14 14 14 16 16 16 16 24 24 24 24 29 29 29 29 32 32 32 32 17 19 30 31 34 17 17 25 25 31 31 34 34 17 17 19 19 25 25 30 30 34 34 17 17 17 17 19 19 19 19 25 25 25 25 30 30 30 30 31 31 31 31 18 20 29 32 33 18 18 26 26 32 32 33 33 18 18 20 20 26 26 29 29 33 33 18 18 18 18 20 20 20 20 26 26 26 26 29 29 29 29 32 32 32 32 21 29 31 33 34 21 21 27 27 31 31 33 33 34 34 21 21 27 27 29 29 33 33 34 34 27 27 27 27 29 29 29 29 31 31 31 31 34 34 34 34 21 21 21 21 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 22 30 32 33 34 22 22 28 28 32 32 33 33 34 34 22 22 28 28 30 30 33 33 34 34 22 22 22 22 28 28 28 28 30 30 30 30 32 32 32 32 34 34 34 34 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 23 23 23 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 24 24 24 24 24 25 25 25 25 25 28 28 28 28 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 23 23 23 23 23 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 25 25 25 25 25 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 26 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 3 3 3 3 3 6 6 6 6 6 7 7 7 7 3 6 7 8 3 6 7 8 3 6 7 8 3 6 7 8 3 6 7 8 4 4 4 4 4 5 5 5 5 5 8 8 8 8 4 5 7 8 4 5 7 8 4 5 7 8 4 5 7 8 4 5 7 8 1 1 1 1 1 5 8 5 8 5 8 5 8 5 8 5 7 5 7 5 7 5 7 1 6 7 8 1 6 7 8 1 6 7 8 1 6 7 8 1 6 7 8 2 2 2 2 2 6 7 6 7 6 7 6 7 6 7 6 8 6 8 6 8 6 8 2 5 7 8 2 5 7 8 2 5 7 8 2 5 7 8 2 5 7 8 2 2 2 2 2 3 8 3 8 3 8 3 8 3 7 3 7 3 7 3 7 3 7 2 4 7 8 2 4 7 8 2 4 7 8 2 4 7 8 2 4 7 8 1 1 1 1 1 4 7 4 7 4 7 4 7 4 8 4 8 4 8 4 8 4 8 1 3 7 8 1 3 7 8 1 3 7 8 1 3 7 8 1 3 7 8 1 1 1 1 1 4 6 4 6 4 6 4 6 4 6 3 5 3 5 3 5 3 5 3 5 1 3 6 8 1 3 6 8 1 3 6 8 1 3 6 8 2 4 5 8 2 4 5 8 2 4 5 8 2 4 5 8 2 4 5 8 2 2 2 2 2 3 5 3 5 3 5 3 5 3 5 4 6 4 6 4 6 4 6 4 6 1 3 6 7 1 3 6 7 1 3 6 7 1 3 6 7 1 3 6 7 2 4 5 7 2 4 5 7 2 4 5 7 2 4 5 179.206 -72.9069 39.5584 92.1251 20.341 -179.3906 72.739 -39.7253 -92.2591 -20.5321 179.7714 -74.7128 74.3399 -0.2778 -97.6454 98.019 0.2985 179.3971 82.1778 -82.1579 -179.8783 -0.7798 -14.1616 -178.4972 83.7823 -97.1191 178.5324 14.1967 -83.5237 95.5749 -97.7858 97.8785 0.1581 179.2566 -179.1971 72.9127 -39.5291 -92.1154 -20.3442 179.3783 -72.7483 39.6923 92.2455 20.5313 -179.7709 74.6991 -74.3265 0.2764 97.6589 -98.0219 -179.4086 -0.2921 -82.1688 82.1504 0.7637 179.8802 14.1636 178.4828 97.0961 -83.7874 -178.5172 -14.1981 -95.5848 83.5317 97.7938 -97.887 -179.2737 -0.1573 -178.2949 73.869 -53.6053 -94.7281 -21.86 60.6051 178.813 168.4325 -73.3597 -63.6772 54.5306 -19.9145 98.2933 -96.3956 21.8123 -77.7096 163.599 -178.1733 63.1353 26.0428 -92.6485 102.6462 -16.0451 99.0776 157.6364 10.7191 -94.6315 -86.7942 -28.2354 -175.1527 79.4966 13.8253 72.3842 -74.5332 -179.8838 174.8234 -126.6178 86.4649 -18.8858 99.974 158.5328 11.6155 -93.7351 178.3075 -73.8565 53.6316 94.736 21.8702 -60.6109 -178.8229 -168.4388 73.3492 63.6585 -54.5535 19.916 -98.296 96.3951 -21.8169 77.6969 -163.6036 178.1563 -63.1442 -26.047 92.6526 -102.6512 16.0484 -99.091 -157.6318 94.6163 -10.7422 86.7956 28.2548 -79.4971 175.1444 -13.8249 -72.3657 179.8824 74.5239 -174.8166 126.6425 18.8907 -86.4679 -99.9678 -158.5087 93.7395 -11.6191 -178.5174 73.7577 -94.7412 -53.108 -21.9828 -77.828 163.5326 -178.3005 63.0601 26.1684 -92.471 102.5623 -16.0771 60.8506 178.4217 168.6561 -73.7728 -64.066 53.5051 -19.8628 97.7083 -96.1604 21.4107 98.9457 157.5206 -94.7083 10.6109 -86.5772 -28.0023 79.7688 -174.912 13.8809 72.4558 -179.7731 -74.4539 99.933 158.5079 -93.721 11.5981 175.179 -126.2461 -18.475 86.8442 178.5125 -73.7617 94.7345 53.0861 21.9751 77.8345 -163.5284 178.3138 -63.0492 -26.171 92.4661 -102.5632 16.0739 -60.8468 -178.4195 -168.6531 73.7742 64.0863 -53.4865 19.8658 -97.707 96.1644 -21.4083 -98.9327 -157.526 -10.5884 94.722 86.5745 27.9812 174.9188 -79.7708 -13.8827 -72.476 74.4616 179.772 -99.9388 -158.5321 -11.5945 93.7159 -175.1828 126.2238 -86.8386 18.4719 -179.5687 -75.4655 76.1983 0.2685 0.2159 -76.9809 167.705 176.3198 61.0057 61.8259 -53.4882 100.9999 -14.3143 23.6644 -91.6497 -167.8662 77.3249 -61.1422 -175.9511 53.3491 -61.4598 14.2089 -100.6 91.4885 -23.3204 -0.1955 84.928 -85.0733 -179.9732 99.6033 -175.2732 14.7255 -80.1744 -99.9539 -14.8304 175.1683 80.2684 179.7793 -95.0972 94.9015 0.0016 -1.0754 80.9445 -81.5385 179.8382 179.1381 -98.842 98.675 0.0517 -100.5644 -18.5445 178.9725 80.3492 98.5638 -179.4163 18.1007 -80.5225 179.085 -98.8951 98.6219 -0.0014 179.5706 75.4648 -76.1968 -0.2148 -0.2672 76.976 -167.7087 -176.3266 -61.0113 -61.8491 53.4662 -23.6606 91.6547 -100.9996 14.3157 167.8685 -77.3164 61.1472 175.9623 -53.3281 61.487 -91.4941 23.321 -14.2115 100.6036 1.0906 -80.9559 81.547 -179.8415 -179.1221 98.8314 -98.6657 -0.0542 100.586 18.5394 -178.9577 -80.3462 -98.5527 179.4007 -18.0964 80.5151 -179.0692 98.8842 -98.6128 -0.0014 0.1945 -84.9173 85.064 179.9766 -99.5998 175.2884 -14.7302 80.1823 99.9464 14.8347 -175.184 -80.2715 -179.7805 95.1078 -94.9109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1183.5043999999998 AuxInfo=1/0/N: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/rA:34MoMoMoMoMoMoMoMoO1O1O1O1O1O1O1O1O1O1O1O1O1O1OOOOO1O1OOOOO1O1/rB:;;;;;;;s1;s2;s1;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s1s3;s2s4;s2s5;s1s6;s7;s8;s4s7;s3s8;s5s7;s6s8;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.447391 0.000000 3.339907 5.829771 0.000000 5.821777 3.344629 5.895495 0.000000 5.831688 3.348358 3.612387 4.667067 0.000000 3.343639 5.838965 4.680212 3.612675 5.918582 0.000000 3.609680 4.659416 3.710071 3.249625 3.250156 3.728697 0.000000 4.641670 3.613930 3.250988 3.707400 3.724677 3.251351 3.725790 0.000000 1.748307 8.911579 4.727335 7.046666 7.057057 4.727146 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4.889555 1.974755 4.623948 2.547148 1.955952 3.695214 5.098669 6.245418 5.260992 5.116840 6.215119 2.860297 5.951194 2.843877 6.181500 2.952773 5.059023 4.244623 2.852290 5.057736 4.745277 3.697665 5.228692 2.974954 2.785863 4.539832 0.000000 4.696029 4.045775 1.974739 4.889307 2.547091 4.624287 3.695245 1.955935 6.244912 5.098788 5.116111 5.261221 2.860416 6.215037 2.843790 5.950730 2.952653 6.181807 4.244572 5.059472 5.057785 2.852353 3.697552 4.745096 2.974953 5.228717 4.539847 2.785774 4.606467 0.000000 4.056613 4.691966 2.558853 4.615497 1.972763 4.901615 1.955007 3.701869 5.107928 6.241538 5.274646 5.107279 2.956226 6.173619 4.255733 5.043141 2.866024 6.226079 2.840172 5.966107 2.853944 5.061343 2.988402 5.225338 3.694506 4.752633 2.785350 4.545186 3.766834 2.660084 0.000000 4.691343 4.056752 4.615749 2.558810 4.901249 1.972708 3.701859 1.955020 6.240956 5.108019 5.106481 5.274814 6.173810 2.956309 5.043636 4.255674 6.225797 2.866159 5.965639 2.840106 5.061307 2.853983 5.225355 2.988317 4.752453 3.694261 4.545130 2.785252 2.660027 3.766846 4.616321 0.000000 2.582813 5.026167 2.339701 3.980259 3.980590 2.352803 2.558889 2.107664 4.238789 6.367177 3.243096 6.070514 3.979444 4.948142 3.092657 5.239048 4.949644 3.992910 5.243010 3.103899 4.272298 2.995609 2.680696 4.744779 4.741439 2.686751 2.771086 3.768489 2.870338 2.547739 2.875541 2.550791 0.000000 5.025483 2.583685 3.980049 2.339515 2.352387 3.980517 2.107639 2.558717 6.366660 4.239583 6.069667 3.244058 4.947865 3.979280 5.238897 3.092401 3.992488 4.949636 3.103570 5.242916 2.995760 4.272123 4.744521 2.680883 2.686871 4.741171 3.768381 2.771136 2.547619 2.870083 2.550600 2.875342 2.870192 0.000000 0.0854265 0.0592476 0.0485949 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1237 1237 1250 1250 1258 MxSgAt= 34 MxSgA2= 34. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1237 1237 1250 1250 1250 MxSgAt= 34 MxSgA2= 34. 1 -2.59900585e+01 -5.31836642e+01 -4.14412176e+01 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 42 42 42 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 0.006860119 0.018069122 -0.000550114 -0.006759199 -0.017821681 0.000606943 0.002247256 0.010822196 0.019669195 -0.002222211 -0.010840153 -0.019645342 -0.015457339 -0.005544656 0.013491776 0.015495502 0.005583332 -0.013481319 -0.010607097 0.010821901 -0.007628966 0.010576235 -0.010631400 0.007597862 0.005664759 -0.022346095 0.006134398 -0.005771163 0.022318300 -0.006199102 -0.020474520 -0.002384876 -0.008369693 0.020414997 0.002560692 0.008304852 0.014953242 -0.004205020 -0.018541147 -0.014908890 0.004195457 0.018572721 -0.020552255 -0.001672206 -0.009321285 0.020579981 0.001764976 0.009232628 0.003344342 -0.002809941 -0.023372281 -0.003260047 0.002790693 0.023374974 0.020801265 0.001263322 0.008237241 -0.020841877 -0.001178409 -0.008214551 0.021974577 0.000464716 0.009360652 -0.021937067 -0.000552610 -0.009355993 0.008130234 -0.011286487 -0.004518374 -0.008178174 0.011175097 0.004600003 -0.001210994 0.008645585 -0.011810242 0.001244252 -0.008826220 0.011788688 -0.001001366 -0.018206884 0.002884965 0.000905886 0.018134355 -0.002895302 -0.005183409 -0.005102362 0.009141869 0.005227135 0.005143903 -0.009055762 0.002007042 -0.008043563 -0.008394624 -0.001907810 0.008100068 0.008362667 0.001150776 -0.004815702 0.001505401 -0.001304181 0.004414553 -0.001512739 0.023374974 0.011274729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2505.66073889357 -2505.66074108638 -0.000002192815 -2505.66073227145 0.000008814930 -2505.66074136785 -0.000009096400 -2505.66074153211 -0.000000164258 -2505.66074155421 -0.000000022097 -2505.66074156057 -0.000000006357 -2505.66074156130 -0.000000000737 -2505.66074156 8 2.135964613155e+03 -1.906939766172e+04 7.836482785504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 5158986 IEndB= 5158986 NGot= 2684354560 MDV= 2680913935 LenX= 2680913935 LenY= 2679212215 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT209702.600S 2022-01-10T16:36:13.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O 1.495888 1.498009 1.572409 1.571066 1.572956 1.574410 1.810281 1.808737 -0.593772 -0.594077 -0.566390 -0.567142 -0.560688 -0.560348 -0.562854 -0.562642 -0.560285 -0.560669 -0.561232 -0.561490 -0.549565 -0.548702 -0.690672 -0.691248 -0.691687 -0.691089 -0.572975 -0.572554 -0.757462 -0.758041 -0.758488 -0.758995 -1.025958 -1.024733 -4.00000 -18.76914 -18.76780 -18.76780 -18.76762 -18.76762 -18.76750 -18.76750 -18.76659 -18.76659 -18.76649 -18.76649 -18.76553 -18.76552 -18.76406 -18.76406 -18.76374 -18.76374 -18.75923 -18.75923 -18.74456 -18.74455 -2.52896 -2.52893 -2.52324 -2.52323 -2.52310 -2.52309 -2.52239 -2.52239 -1.57570 -1.57562 -1.57128 -1.57099 -1.57091 -1.57086 -1.56974 -1.56967 -1.56957 -1.56883 -1.56873 -1.56773 -1.56557 -1.56540 -1.56539 -1.56514 -1.56375 -1.56361 -1.56233 -1.56220 -1.56123 -1.56074 -1.55907 -1.55889 -0.87094 -0.85580 -0.85021 -0.84603 -0.84511 -0.83885 -0.83671 -0.83250 -0.82759 -0.82704 -0.82332 -0.82123 -0.81959 -0.81850 -0.81556 -0.81472 -0.81448 -0.81441 -0.81418 -0.81209 -0.81207 -0.80983 -0.80715 -0.80611 -0.80198 -0.80113 -0.41960 -0.41667 -0.41141 -0.41006 -0.40967 -0.40332 -0.39922 -0.39658 -0.39056 -0.38858 -0.38590 -0.38367 -0.38038 -0.37870 -0.37542 -0.36588 -0.36548 -0.36313 -0.36238 -0.36217 -0.36007 -0.35433 -0.34972 -0.34498 -0.34454 -0.34359 -0.34353 -0.34204 -0.33984 -0.33957 -0.33903 -0.33875 -0.33074 -0.32911 -0.32730 -0.32503 -0.32341 -0.31964 -0.31767 -0.31632 -0.31286 -0.31099 -0.31063 -0.30493 -0.30017 -0.29885 -0.29682 -0.29295 -0.29071 -0.29008 -0.28383 -0.28246 -0.28199 -0.27946 -0.27639 -0.27475 -0.27189 -0.26723 -0.26584 -0.26473 -0.26426 -0.26103 -0.26095 -0.25433 -0.25367 -0.25228 -0.25103 -0.25095 -0.24988 -0.24668 -0.24631 -0.24622 -0.24595 -0.24239 -0.24198 -0.24066 -0.23966 -0.23763 -0.11763 -0.11321 -0.10282 -0.10267 -0.09901 -0.09836 -0.09613 -0.09360 -0.09244 -0.09239 -0.09183 -0.08807 -0.08768 -0.08251 -0.07921 -0.07628 -0.07623 -0.07425 -0.06827 -0.06568 -0.06068 -0.05657 -0.05373 -0.05066 -0.02532 -0.02291 -0.00198 0.00096 0.01062 0.01397 0.01455 0.01594 0.01901 0.02145 0.02213 0.02504 0.02959 0.03026 0.03363 0.03510 0.03626 0.03739 0.04178 0.04434 0.05391 0.05651 0.05810 0.05833 0.06123 0.07172 0.07254 0.07787 0.08047 0.08593 0.08818 0.08922 0.09320 0.09506 0.09824 0.10275 0.10680 0.11189 0.11654 0.11908 0.12438 0.12768 0.13076 0.13478 0.13558 0.13790 0.14800 0.15768 0.22204 0.23585 0.24109 0.24404 0.24552 0.24929 0.25081 0.25180 0.25793 0.26148 0.26195 0.27646 0.27715 0.27875 0.28410 0.28823 0.29021 0.29357 0.30297 0.30378 0.30522 0.31135 0.31695 0.32747 0.33393 0.33439 0.33723 0.33963 0.34045 0.34408 0.34433 0.34662 0.34983 0.35325 0.35330 0.35378 0.36928 0.37040 0.37345 0.37603 0.37980 0.38403 0.38437 0.38663 0.38796 0.39685 0.39753 0.40979 0.41707 0.42033 0.42430 0.42840 0.43432 0.44539 0.44562 0.44699 0.44771 0.45288 0.45881 0.46247 0.46988 0.47144 0.47478 0.47930 0.48520 0.48862 0.49164 0.49279 0.49758 0.50660 0.50728 0.50865 0.51317 0.52327 0.52595 0.52812 0.53120 0.53435 0.53927 0.54061 0.54107 0.54964 0.55088 0.55179 0.55599 0.55688 0.56729 0.56916 0.57167 0.57488 0.57886 0.58151 0.58444 0.59285 0.59978 0.60253 0.61376 0.61970 0.62557 0.63088 0.63199 0.63931 0.64234 0.64548 0.64905 0.65744 0.66224 0.66814 0.67433 0.67448 0.67869 0.67989 0.68619 0.69216 0.69331 0.69527 0.69654 0.69981 0.70884 0.72170 0.72708 0.72851 0.73717 0.74497 0.74705 0.75890 0.75997 0.76491 0.77073 0.78622 0.78886 0.79732 0.80252 0.80256 0.82375 0.82955 0.83264 0.83578 0.83763 0.85197 0.87076 0.87422 0.87641 0.88120 0.88734 0.88999 0.89634 0.90164 0.90855 0.91253 0.91727 0.92331 0.93336 0.94004 0.94384 0.94568 0.95014 0.96650 0.97021 0.97128 0.97482 0.97839 0.98314 0.98890 0.99003 0.99371 0.99947 1.00397 1.00615 1.02302 1.02366 1.02720 1.03388 1.03536 1.03852 1.05204 1.05426 1.06041 1.06916 1.07167 1.07687 1.08194 1.08225 1.08520 1.09827 1.09900 1.10209 1.10867 1.11808 1.12069 1.12293 1.12600 1.13526 1.14661 1.15142 1.15589 1.16371 1.16392 1.17495 1.18546 1.18730 1.19098 1.19530 1.19720 1.20269 1.20408 1.21708 1.22427 1.22684 1.22941 1.23232 1.23391 1.23574 1.23738 1.24402 1.25086 1.25241 1.25666 1.25881 1.26162 1.26366 1.27219 1.27285 1.27940 1.28330 1.28561 1.29121 1.29447 1.30198 1.31307 1.31467 1.32278 1.32810 1.33104 1.33404 1.34132 1.35220 1.35241 1.35368 1.36173 1.36896 1.37943 1.38381 1.39007 1.39197 1.40237 1.40340 1.41319 1.41419 1.41789 1.43376 1.43713 1.44092 1.44978 1.45180 1.46320 1.47598 1.48039 1.48688 1.49193 1.49692 1.50421 1.51189 1.51372 1.51547 1.51684 1.51710 1.52664 1.53871 1.54086 1.54225 1.54270 1.54702 1.55253 1.55327 1.56466 1.56520 1.57545 1.57710 1.57856 1.58744 1.58807 1.58832 1.58951 1.59315 1.59515 1.59713 1.59818 1.59878 1.60584 1.61192 1.61536 1.61557 1.61777 1.62846 1.63268 1.63596 1.63982 1.64004 1.65337 1.65398 1.65607 1.66169 1.66373 1.66858 1.67355 1.67817 1.68007 1.68600 1.68637 1.69352 1.69605 1.70307 1.70675 1.71850 1.72388 1.72490 1.73246 1.73382 1.73389 1.75018 1.75067 1.75807 1.77112 1.77898 1.78098 1.79342 1.80071 1.81106 1.82065 1.82168 1.82518 1.82540 1.82767 1.83031 1.84675 1.85741 1.86126 1.86839 1.86938 1.87079 1.87392 1.87910 1.88633 1.90387 1.90523 1.91735 1.93307 1.93729 1.94070 1.94093 1.94856 1.95085 1.96045 1.96460 1.97138 1.97850 1.98423 1.98645 1.99125 1.99399 2.00679 2.00839 2.00848 2.02147 2.02309 2.02726 2.03302 2.03400 2.03528 2.04272 2.05238 2.05633 2.05815 2.05917 2.07233 2.08632 2.10203 2.10548 2.10893 2.10987 2.11058 2.11411 2.11732 2.12138 2.12588 2.12604 2.13822 2.13856 2.14027 2.15092 2.15483 2.16469 2.20107 2.22512 2.22882 2.23166 2.23630 2.25336 2.25461 2.26189 2.26398 2.27683 2.28377 2.28856 2.29493 2.29658 2.30988 2.31655 2.31691 2.33703 2.33932 2.34898 2.36183 2.36564 2.37069 2.37411 2.38444 2.39512 2.39590 2.39785 2.40246 2.41768 2.42424 2.42476 2.42994 2.44571 2.45499 2.45926 2.48071 2.49945 2.51497 2.54781 2.58886 2.59054 2.59998 2.60123 2.60541 2.60648 2.60664 2.63810 2.64445 2.64657 2.64672 2.66844 2.67545 2.68198 2.68253 2.68487 2.68677 2.69066 2.69905 2.69932 2.70703 2.70737 2.71579 2.71878 2.72679 2.72779 2.73611 2.74479 2.74725 2.76611 2.76844 2.78497 2.80532 2.80896 2.82513 2.83426 2.84084 2.88514 2.93184 2.93270 2.94734 2.97951 2.98082 2.98928 2.99177 3.00994 3.01754 3.06707 3.07677 3.08150 3.11349 3.11697 3.12884 3.14410 3.14800 3.14999 3.17667 3.18252 3.19188 3.19526 3.22879 3.23033 3.23120 3.23236 3.25147 3.26296 3.26414 3.28679 3.28686 3.29640 3.33033 3.33505 3.33615 3.35314 3.37136 3.38168 3.38447 3.39172 3.39220 3.42545 3.43886 3.49270 3.50709 3.51404 3.51735 3.54026 3.57319 3.67514 3.76545 3.76893 3.81599 3.83581 3.83868 3.84647 3.85248 3.86087 3.86156 3.90184 3.91816 3.92755 3.93711 3.93772 3.93804 3.95602 3.97610 4.97926 4.98109 4.98262 4.98480 4.98507 4.98608 4.98627 4.98760 4.98934 4.98997 4.99004 4.99105 4.99152 4.99301 4.99653 4.99695 4.99861 4.99962 5.00056 5.00134 5.00302 5.00331 5.00348 5.00628 5.00700 5.00942 5.00954 5.01001 5.01051 5.01161 5.01437 5.01468 5.01558 5.01585 5.01668 5.01744 5.01769 5.01842 5.01876 5.01884 5.01920 5.01982 5.01986 5.02009 5.02047 5.02113 5.02159 5.02218 5.02243 5.02284 5.02423 5.02446 5.02516 5.02519 5.02561 5.02580 5.02644 5.02797 5.02825 5.02904 5.02999 5.03016 5.03033 5.03223 5.03260 5.03344 5.03418 5.03504 5.03534 5.03679 5.03797 5.03803 5.03998 5.04217 5.04294 5.04379 5.04695 5.04818 5.04943 5.04979 5.05076 5.05190 5.05242 5.05458 5.05744 5.06006 5.06527 5.06723 5.06822 5.06877 5.07093 5.07115 5.07331 5.07444 5.07788 5.07871 5.07948 5.08057 5.08079 5.08219 5.08632 5.08657 5.08665 5.08735 5.09407 5.09474 5.10208 5.10301 5.10303 5.10556 5.10788 5.11267 5.12075 5.12598 5.12902 5.13024 5.13086 5.13607 5.13747 5.14323 5.14528 5.14587 5.14759 5.15357 5.15367 5.15400 5.15428 5.16025 5.16326 5.16712 5.16816 5.16942 5.16973 5.17715 5.18160 5.18218 5.18536 5.18687 5.19207 5.19582 5.20010 5.20060 5.20653 5.21064 5.21084 5.21185 5.21628 5.21825 5.21905 5.22081 5.22518 5.22780 5.23457 5.23821 5.24374 5.24490 5.25538 5.25741 5.25886 5.27367 5.28391 5.28583 5.28786 5.29820 5.30822 5.31996 5.33576 5.33609 5.34075 5.34454 5.36332 5.36378 5.37230 5.39320 5.39563 5.40298 5.40567 5.40706 5.41032 5.42239 5.43555 5.44784 6.09399 6.09769 6.09922 6.10836 6.11314 6.11354 6.11361 6.12432 6.12654 6.13424 6.13831 6.14332 6.14432 6.14577 6.15072 6.15486 6.15800 6.16360 6.16469 6.16578 6.17125 6.17288 6.17622 6.18588 6.18804 6.19147 6.19210 6.19426 6.20877 6.20919 6.20951 6.21564 6.21635 6.21993 6.22938 6.24236 6.24239 6.24369 6.24680 6.24983 6.26029 6.26259 6.26630 6.26861 6.28202 6.28299 6.28579 6.29525 6.29929 6.30174 6.31065 6.31332 6.32697 6.33697 6.33738 6.33765 6.34764 6.35546 6.37257 6.37397 6.37728 6.37921 6.38251 6.38707 6.39318 6.39723 6.40190 6.41663 6.41705 6.41829 6.42210 6.42884 6.43201 6.44695 6.44801 6.44931 6.45767 6.46042 6.46762 6.48813 6.49475 6.49639 6.50635 6.50750 6.51364 6.51992 6.52786 6.53038 6.53561 6.54230 6.55993 6.56342 6.56394 6.59152 6.59529 6.59729 6.65889 6.66266 6.67515 6.67694 6.68022 6.70926 6.72537 6.72848 6.73249 6.73260 6.75463 6.76020 6.76157 6.76256 6.77585 6.77638 6.77836 6.79403 6.83548 6.84041 6.85441 6.85492 6.85945 6.86228 6.86530 6.86869 6.86917 6.87165 6.87419 6.88499 6.89106 6.89871 6.91472 6.93573 24.85071 24.93383 25.00508 25.06560 25.06751 25.09060 25.11458 25.13633 43.16694 43.24906 43.27890 43.28295 43.28643 43.32663 43.34058 43.35473 43.38569 43.40386 43.40623 43.42958 43.43173 43.44736 43.45786 43.47618 43.47976 43.48558 43.54050 43.54084 43.59489 43.60098 43.61471 43.61618 43.67177 43.83493 86.02982 86.05659 86.08310 86.10448 86.10502 86.11330 86.12006 86.12811 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O 1.522951 1.523068 1.603771 1.603736 1.600588 1.600643 1.852237 1.852164 -0.602761 -0.602788 -0.572837 -0.572873 -0.568834 -0.568825 -0.568102 -0.568075 -0.568573 -0.568597 -0.567923 -0.567931 -0.566293 -0.566278 -0.700877 -0.700905 -0.699451 -0.699425 -0.587324 -0.587305 -0.774087 -0.774085 -0.773087 -0.773118 -1.029407 -1.029399 -4.00000 -2.59888058e+01 -5.31624695e+01 -4.14433681e+01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -66.0569 -135.1255 -105.3385 183.6263 -680.2056 -1434.2892 -1026.7473 -508.7082 -354.2979 -754.8780 366.8751 -387.2085 20.3334 -508.7082 -354.2979 -754.8780 -5454.2613 -16894.5094 -10555.0720 -5551.9674 -5087.3192 -3675.2148 -3443.7948 -7374.9468 -8061.0456 -2781.9325 -42342.2420 -203583.4453 -106537.0254 -41816.4514 -29154.2190 -66725.0719 -95016.6568 -34853.7495 -76217.3728 -46814.9061 -27799.5690 -70600.4910 -27844.5961 -30625.7020 -26653.5612 0 -2505.6607416 7.119E-9 2.314E-5 272.7626792,-287.8800544,15.1173752,-378.2120952,-263.4118063,-561.2333246 C01 [X(Mo8O26)] -0.0000589 -0.0007036 -0.0002186 0.000008672 0.000012853 0.000008271 -0.000009686 -0.000000127 -0.000008507 0.000007776 0.000022617 -0.000008155 -0.000003875 -0.000023798 0.000007633 0.000024145 -0.000018868 0.000001409 -0.000024163 0.000020353 0.000005711 0.000048508 0.000012127 0.000010159 -0.000046403 -0.000009687 -0.000010654 -0.000005178 0.000007622 0.000039762 0.000006316 -0.000007795 -0.000040057 -0.000002183 -0.000001786 0.000013571 0.000001967 0.000001784 -0.000013709 0.000025224 -0.000046553 0.000020052 -0.000025192 0.000046354 -0.000019942 0.000020114 -0.000029005 -0.000002276 -0.000020283 0.000029756 0.000001837 0.000025461 -0.000025534 0.000010717 -0.000026017 0.000024996 -0.000010914 0.000008169 -0.000012244 0.000017927 -0.000008401 0.000012912 -0.000018189 -0.000010211 0.000005958 0.000032179 0.000010007 -0.000006006 -0.000031740 0.000008721 -0.000032535 0.000031321 -0.000007464 0.000030034 -0.000033764 0.000021760 -0.000018648 -0.000016787 -0.000022009 0.000018398 0.000017697 -0.000022971 -0.000003577 0.000033079 0.000023723 0.000002101 -0.000032472 -0.000039422 0.000038042 -0.000003629 0.000037119 -0.000036954 0.000005536 -0.000026468 -0.000009497 0.000034166 0.000026457 0.000007548 -0.000037025 0.000052408 0.000020843 -0.000000326 -0.000056620 -0.000031684 -0.000002881 1183.5043999999998 AuxInfo=1/0/N: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/rA:34MoMoMoMoMoMoMoMoO1O1O1O1O1O1O1O1O1O1O1O1O1O1OOOOOOOOOOO1O1/rB:;;;;;;;s1;s2;s1;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s1s3;s2s4;s2s5;s1s6;s1s7;s2s8;s4s7;s3s8;s5s7;s6s8;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2194 MSEGADO geometry connectivity EM64L-G09RevD.01 RBP86 def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RBP86/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1183.5043999999998 AuxInfo=1/0/N: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/rA:34MoMoMoMoMoMoMoMoO1O1O1O1O1O1O1O1O1O1O1O1O1O1OOOOOOOOOOO1O1/rB:;;;;;;;s1;s2;s1;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s1s3;s2s4;s2s5;s1s6;s1s7;s2s8;s4s7;s3s8;s5s7;s6s8;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; geometry connectivity Redundant internal coordinates found in file. 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 98 98 98 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Mo8O26_TZ_opt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 11 23 26 27 33 10 12 24 25 28 34 13 15 23 30 31 33 14 16 24 29 32 34 17 19 25 30 31 34 18 20 26 29 32 33 21 27 29 31 33 34 22 28 30 32 33 34 1.7219 1.7278 1.9258 1.9252 2.288 2.5828 1.7219 1.7278 1.9257 1.9251 2.288 2.5837 1.7214 1.7199 1.9132 1.9747 2.5589 2.3397 1.7214 1.7199 1.9132 1.9748 2.5588 2.3395 1.7213 1.7204 1.9126 2.5471 1.9728 2.3524 1.7213 1.7204 1.9126 2.5471 1.9727 2.3528 1.7141 1.7717 1.956 1.955 2.5589 2.1076 1.7141 1.7717 1.9559 1.955 2.1077 2.5587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 9 9 9 9 9 11 11 11 23 23 23 26 26 27 10 10 10 10 10 12 12 12 24 24 24 25 25 28 13 13 13 13 13 15 15 15 23 23 23 30 30 31 14 14 14 14 14 16 16 16 24 24 24 29 29 32 17 17 17 17 17 19 19 19 25 25 25 30 30 31 18 18 18 18 18 20 20 20 26 26 26 29 29 32 21 21 21 21 27 27 27 27 29 29 29 31 31 33 22 22 22 22 28 28 28 28 30 30 30 32 32 33 1 2 2 1 1 2 4 4 6 3 3 5 3 3 5 4 4 6 1 1 1 1 3 3 3 6 6 7 2 2 2 2 4 4 4 5 5 7 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 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 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 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 23 24 25 26 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 11 23 26 27 33 23 26 33 26 27 33 27 33 33 12 24 25 28 34 24 25 34 25 28 34 28 34 34 15 23 30 31 33 23 30 33 30 31 33 31 33 33 16 24 29 32 34 24 29 34 29 32 34 32 34 34 19 25 30 31 34 25 31 34 30 31 34 31 34 34 20 26 29 32 33 26 32 33 29 32 33 32 33 33 27 29 31 34 29 31 33 34 31 33 34 33 34 34 28 30 32 33 30 32 33 34 32 33 34 33 34 34 3 4 5 6 7 8 6 7 7 5 8 8 5 7 7 6 8 8 3 6 7 8 6 7 8 7 8 8 4 5 7 8 5 7 8 7 8 8 104.9559 105.2521 105.1758 90.4605 159.5049 97.7627 97.7655 95.5391 140.7257 77.7003 71.2755 77.8166 71.4814 69.0445 104.9565 105.2669 105.1892 90.4652 159.4952 97.7598 97.7634 95.5482 140.7015 77.6974 71.2616 77.8142 71.4653 69.03 105.0847 99.668 101.1879 84.9745 156.7047 102.0463 100.4293 98.0886 143.9879 82.5033 77.4302 70.5134 71.8218 71.7328 105.0859 99.6642 101.1813 84.979 156.7073 102.0453 100.4331 98.0843 143.9936 82.5007 77.4408 70.5123 71.8217 71.7308 105.0064 99.6957 85.2089 101.5468 156.7984 101.8986 100.3123 98.0878 82.3594 143.9273 77.3372 70.8094 71.5927 71.6631 105.0052 99.7028 85.2119 101.5559 156.8011 101.8989 100.3111 98.0869 82.3591 143.9149 77.3237 70.8071 71.5926 71.661 104.8267 101.8054 101.9259 102.7488 96.5989 96.6091 77.2063 152.4243 148.7939 77.6862 77.5497 77.8769 77.6781 75.2181 104.8251 101.8092 101.9273 102.7404 96.5953 96.6039 152.4343 77.2128 148.7956 77.5539 77.6822 77.6842 77.8743 75.2215 120.9232 120.9352 121.0257 121.0169 124.7296 124.7451 105.0648 110.3584 109.7279 105.0671 110.362 109.7217 104.7047 109.1651 110.8116 104.7082 109.162 110.8184 85.304 85.054 89.0189 166.2025 161.6218 97.8348 92.8869 97.605 92.7575 104.7769 85.2937 85.0472 166.2036 89.0112 161.5988 92.8912 97.841 92.7664 97.6135 104.7835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 11 12 15 16 19 20 21 22 11 12 15 16 19 20 21 22 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 27 28 31 32 30 29 33 34 27 28 31 32 30 29 33 34 9 10 13 14 17 18 27 28 9 10 13 14 17 18 27 28 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 195.4164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 195.4217 190.0592 190.0649 190.2152 190.2171 182.033 182.0379 180.0511 179.9484 186.8759 173.1275 186.6015 173.3967 180.1628 179.8378 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 9 11 26 27 33 9 11 23 27 33 9 23 26 33 9 9 9 9 11 11 11 11 23 23 23 23 26 26 26 26 27 27 27 27 10 12 25 28 34 10 12 24 28 34 10 24 25 34 10 10 10 10 12 12 12 12 24 24 24 24 25 25 25 25 28 28 28 28 13 15 30 31 33 13 13 15 15 23 23 31 31 33 33 13 13 23 23 30 30 33 33 13 13 13 13 15 15 15 15 23 23 23 23 30 30 30 30 31 31 31 31 14 16 29 32 34 14 14 16 16 24 24 32 32 34 34 14 14 24 24 29 29 34 34 14 14 14 14 16 16 16 16 24 24 24 24 29 29 29 29 32 32 32 32 17 19 30 31 34 17 17 25 25 31 31 34 34 17 17 19 19 25 25 30 30 34 34 17 17 17 17 19 19 19 19 25 25 25 25 30 30 30 30 31 31 31 31 18 20 29 32 33 18 18 26 26 32 32 33 33 18 18 20 20 26 26 29 29 33 33 18 18 18 18 20 20 20 20 26 26 26 26 29 29 29 29 32 32 32 32 21 29 31 33 34 21 21 27 27 31 31 33 33 34 34 21 21 27 27 29 29 33 33 34 34 27 27 27 27 29 29 29 29 31 31 31 31 34 34 34 34 21 21 21 21 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 22 30 32 33 34 22 22 28 28 32 32 33 33 34 34 22 22 28 28 30 30 33 33 34 34 22 22 22 22 28 28 28 28 30 30 30 30 32 32 32 32 34 34 34 34 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 23 23 23 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 24 24 24 24 24 25 25 25 25 25 28 28 28 28 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 23 23 23 23 23 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 25 25 25 25 25 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 26 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 3 3 3 3 3 6 6 6 6 6 7 7 7 7 3 6 7 8 3 6 7 8 3 6 7 8 3 6 7 8 3 6 7 8 4 4 4 4 4 5 5 5 5 5 8 8 8 8 4 5 7 8 4 5 7 8 4 5 7 8 4 5 7 8 4 5 7 8 1 1 1 1 1 5 8 5 8 5 8 5 8 5 8 5 7 5 7 5 7 5 7 1 6 7 8 1 6 7 8 1 6 7 8 1 6 7 8 1 6 7 8 2 2 2 2 2 6 7 6 7 6 7 6 7 6 7 6 8 6 8 6 8 6 8 2 5 7 8 2 5 7 8 2 5 7 8 2 5 7 8 2 5 7 8 2 2 2 2 2 3 8 3 8 3 8 3 8 3 7 3 7 3 7 3 7 3 7 2 4 7 8 2 4 7 8 2 4 7 8 2 4 7 8 2 4 7 8 1 1 1 1 1 4 7 4 7 4 7 4 7 4 8 4 8 4 8 4 8 4 8 1 3 7 8 1 3 7 8 1 3 7 8 1 3 7 8 1 3 7 8 1 1 1 1 1 4 6 4 6 4 6 4 6 4 6 3 5 3 5 3 5 3 5 3 5 1 3 6 8 1 3 6 8 1 3 6 8 1 3 6 8 2 4 5 8 2 4 5 8 2 4 5 8 2 4 5 8 2 4 5 8 2 2 2 2 2 3 5 3 5 3 5 3 5 3 5 4 6 4 6 4 6 4 6 4 6 1 3 6 7 1 3 6 7 1 3 6 7 1 3 6 7 1 3 6 7 2 4 5 7 2 4 5 7 2 4 5 7 2 4 5 7 179.206 -72.9069 39.5584 92.1251 20.341 -179.3906 72.739 -39.7253 -92.2591 -20.5321 179.7714 -74.7128 74.3399 -0.2778 -97.6454 98.019 0.2985 179.3971 82.1778 -82.1579 -179.8783 -0.7798 -14.1616 -178.4972 83.7823 -97.1191 178.5324 14.1967 -83.5237 95.5749 -97.7858 97.8785 0.1581 179.2566 -179.1971 72.9127 -39.5291 -92.1154 -20.3442 179.3783 -72.7483 39.6923 92.2455 20.5313 -179.7709 74.6991 -74.3265 0.2764 97.6589 -98.0219 -179.4086 -0.2921 -82.1688 82.1504 0.7637 179.8802 14.1636 178.4828 97.0961 -83.7874 -178.5172 -14.1981 -95.5848 83.5317 97.7938 -97.887 -179.2737 -0.1573 -178.2949 73.869 -53.6053 -94.7281 -21.86 60.6051 178.813 168.4325 -73.3597 -63.6772 54.5306 -19.9145 98.2933 -96.3956 21.8123 -77.7096 163.599 -178.1733 63.1353 26.0428 -92.6485 102.6462 -16.0451 99.0776 157.6364 10.7191 -94.6315 -86.7942 -28.2354 -175.1527 79.4966 13.8253 72.3842 -74.5332 -179.8838 174.8234 -126.6178 86.4649 -18.8858 99.974 158.5328 11.6155 -93.7351 178.3075 -73.8565 53.6316 94.736 21.8702 -60.6109 -178.8229 -168.4388 73.3492 63.6585 -54.5535 19.916 -98.296 96.3951 -21.8169 77.6969 -163.6036 178.1563 -63.1442 -26.047 92.6526 -102.6512 16.0484 -99.091 -157.6318 94.6163 -10.7422 86.7956 28.2548 -79.4971 175.1444 -13.8249 -72.3657 179.8824 74.5239 -174.8166 126.6425 18.8907 -86.4679 -99.9678 -158.5087 93.7395 -11.6191 -178.5174 73.7577 -94.7412 -53.108 -21.9828 -77.828 163.5326 -178.3005 63.0601 26.1684 -92.471 102.5623 -16.0771 60.8506 178.4217 168.6561 -73.7728 -64.066 53.5051 -19.8628 97.7083 -96.1604 21.4107 98.9457 157.5206 -94.7083 10.6109 -86.5772 -28.0023 79.7688 -174.912 13.8809 72.4558 -179.7731 -74.4539 99.933 158.5079 -93.721 11.5981 175.179 -126.2461 -18.475 86.8442 178.5125 -73.7617 94.7345 53.0861 21.9751 77.8345 -163.5284 178.3138 -63.0492 -26.171 92.4661 -102.5632 16.0739 -60.8468 -178.4195 -168.6531 73.7742 64.0863 -53.4865 19.8658 -97.707 96.1644 -21.4083 -98.9327 -157.526 -10.5884 94.722 86.5745 27.9812 174.9188 -79.7708 -13.8827 -72.476 74.4616 179.772 -99.9388 -158.5321 -11.5945 93.7159 -175.1828 126.2238 -86.8386 18.4719 -179.5687 -75.4655 76.1983 0.2685 0.2159 -76.9809 167.705 176.3198 61.0057 61.8259 -53.4882 100.9999 -14.3143 23.6644 -91.6497 -167.8662 77.3249 -61.1422 -175.9511 53.3491 -61.4598 14.2089 -100.6 91.4885 -23.3204 -0.1955 84.928 -85.0733 -179.9732 99.6033 -175.2732 14.7255 -80.1744 -99.9539 -14.8304 175.1683 80.2684 179.7793 -95.0972 94.9015 0.0016 -1.0754 80.9445 -81.5385 179.8382 179.1381 -98.842 98.675 0.0517 -100.5644 -18.5445 178.9725 80.3492 98.5638 -179.4163 18.1007 -80.5225 179.085 -98.8951 98.6219 -0.0014 179.5706 75.4648 -76.1968 -0.2148 -0.2672 76.976 -167.7087 -176.3266 -61.0113 -61.8491 53.4662 -23.6606 91.6547 -100.9996 14.3157 167.8685 -77.3164 61.1472 175.9623 -53.3281 61.487 -91.4941 23.321 -14.2115 100.6036 1.0906 -80.9559 81.547 -179.8415 -179.1221 98.8314 -98.6657 -0.0542 100.586 18.5394 -178.9577 -80.3462 -98.5527 179.4007 -18.0964 80.5151 -179.0692 98.8842 -98.6128 -0.0014 0.1945 -84.9173 85.064 179.9766 -99.5998 175.2884 -14.7302 80.1823 99.9464 14.8347 -175.184 -80.2715 -179.7805 95.1078 -94.9109 0.0016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00089 0.00098 0.00145 0.00205 0.00312 0.00322 0.00362 0.00399 0.00434 0.00437 0.00467 0.00504 0.00535 0.00589 0.00602 0.00612 0.00639 0.00670 0.00697 0.00717 0.00794 0.00847 0.00925 0.00956 0.01070 0.01223 0.01511 0.01679 0.01705 0.01766 0.01951 0.01995 0.02154 0.02284 0.02399 0.02521 0.02556 0.02782 0.02856 0.03091 0.03129 0.03187 0.03268 0.03610 0.03958 0.04044 0.04170 0.04252 0.04377 0.04567 0.04878 0.05054 0.05179 0.05310 0.05751 0.06136 0.06429 0.06474 0.07335 0.07920 0.08877 0.09147 0.09517 0.09556 0.09695 0.09752 0.10348 0.10876 0.11126 0.11128 0.11522 0.11709 0.13118 0.13472 0.14299 0.15043 0.16061 0.17213 0.17337 0.17533 0.28388 0.28616 0.40159 0.40166 0.40586 0.40788 0.41126 0.41212 0.45487 0.45756 0.47678 0.47700 0.47833 0.48203 0.48448 0.49940 Angle between quadratic step and forces= 59.66 degrees. 1 2 0.00018297 0.00000011 0.00000021 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 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 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-1.73861 3.05907 -0.25715 1.39941 1.74446 0.25894 -3.05727 -1.40072 -3.13801 1.65966 -1.65655 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001605 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.271527e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 11 23 26 27 33 10 12 24 25 28 34 13 15 23 30 31 33 14 16 24 29 32 34 17 19 25 30 31 34 18 20 26 29 32 33 21 27 29 31 33 34 22 28 30 32 33 34 1.7219 1.7278 1.9258 1.9252 2.288 2.5828 1.7219 1.7278 1.9257 1.9251 2.288 2.5837 1.7214 1.7199 1.9132 1.9747 2.5589 2.3397 1.7214 1.7199 1.9132 1.9748 2.5588 2.3395 1.7213 1.7204 1.9126 2.5471 1.9728 2.3524 1.7213 1.7204 1.9126 2.5471 1.9727 2.3528 1.7141 1.7717 1.956 1.955 2.5589 2.1076 1.7141 1.7717 1.9559 1.955 2.1077 2.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 9 9 9 9 9 11 11 11 23 23 23 26 26 27 10 10 10 10 10 12 12 12 24 24 24 25 25 28 13 13 13 13 13 15 15 15 23 23 23 30 30 31 14 14 14 14 14 16 16 16 24 24 24 29 29 32 17 17 17 17 17 19 19 19 25 25 25 30 30 31 18 18 18 18 18 20 20 20 26 26 26 29 29 32 21 21 21 21 27 27 27 27 29 29 29 31 31 33 22 22 22 22 28 28 28 28 30 30 30 32 32 33 1 2 2 1 1 2 4 4 6 3 3 5 3 3 5 4 4 6 1 1 1 1 3 3 3 6 6 7 2 2 2 2 4 4 4 5 5 7 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 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 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 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 23 24 25 26 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 11 23 26 27 33 23 26 33 26 27 33 27 33 33 12 24 25 28 34 24 25 34 25 28 34 28 34 34 15 23 30 31 33 23 30 33 30 31 33 31 33 33 16 24 29 32 34 24 29 34 29 32 34 32 34 34 19 25 30 31 34 25 31 34 30 31 34 31 34 34 20 26 29 32 33 26 32 33 29 32 33 32 33 33 27 29 31 34 29 31 33 34 31 33 34 33 34 34 28 30 32 33 30 32 33 34 32 33 34 33 34 34 3 4 5 6 7 8 6 7 7 5 8 8 5 7 7 6 8 8 3 6 7 8 6 7 8 7 8 8 4 5 7 8 5 7 8 7 8 8 104.9559 105.2521 105.1758 90.4605 159.5049 97.7627 97.7655 95.5391 140.7257 77.7003 71.2755 77.8166 71.4814 69.0445 104.9565 105.2669 105.1892 90.4652 159.4952 97.7598 97.7634 95.5482 140.7015 77.6974 71.2616 77.8142 71.4653 69.03 105.0847 99.668 101.1879 84.9745 156.7047 102.0463 100.4293 98.0886 143.9879 82.5033 77.4302 70.5134 71.8218 71.7328 105.0859 99.6642 101.1813 84.979 156.7073 102.0453 100.4331 98.0843 143.9936 82.5007 77.4408 70.5123 71.8217 71.7308 105.0064 99.6957 85.2089 101.5468 156.7984 101.8986 100.3123 98.0878 82.3594 143.9273 77.3372 70.8094 71.5927 71.6631 105.0052 99.7028 85.2119 101.5559 156.8011 101.8989 100.3111 98.0869 82.3591 143.9149 77.3237 70.8071 71.5926 71.661 104.8267 101.8054 101.9259 102.7488 96.5989 96.6091 77.2063 152.4243 148.7939 77.6862 77.5497 77.8769 77.6781 75.2181 104.8251 101.8092 101.9273 102.7404 96.5953 96.6039 152.4343 77.2128 148.7956 77.5539 77.6822 77.6842 77.8743 75.2215 120.9232 120.9352 121.0257 121.0169 124.7296 124.7451 105.0648 110.3584 109.7279 105.0671 110.362 109.7217 104.7047 109.1651 110.8116 104.7082 109.162 110.8184 85.304 85.054 89.0189 166.2025 161.6218 97.8348 92.8869 97.605 92.7575 104.7769 85.2937 85.0472 166.2036 89.0112 161.5988 92.8912 97.841 92.7664 97.6135 104.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 11 12 15 16 19 20 21 22 11 12 15 16 19 20 21 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 27 28 31 32 30 29 33 34 27 28 31 32 30 29 33 9 10 13 14 17 18 27 28 9 10 13 14 17 18 27 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 195.4164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 195.4217 190.0592 190.0649 190.2152 190.2171 182.033 182.0379 180.0511 179.9484 186.8759 173.1275 186.6015 173.3967 180.1628 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 9 11 26 27 33 9 11 23 27 33 9 23 26 33 9 9 9 9 11 11 11 11 23 23 23 23 26 26 26 26 27 27 27 27 10 12 25 28 34 10 12 24 28 34 10 24 25 34 10 10 10 10 12 12 12 12 24 24 24 24 25 25 25 25 28 28 28 28 13 15 30 31 33 13 13 15 15 23 23 31 31 33 33 13 13 23 23 30 30 33 33 13 13 13 13 15 15 15 15 23 23 23 23 30 30 30 30 31 31 31 31 14 16 29 32 34 14 14 16 16 24 24 32 32 34 34 14 14 24 24 29 29 34 34 14 14 14 14 16 16 16 16 24 24 24 24 29 29 29 29 32 32 32 32 17 19 30 31 34 17 17 25 25 31 31 34 34 17 17 19 19 25 25 30 30 34 34 17 17 17 17 19 19 19 19 25 25 25 25 30 30 30 30 31 31 31 31 18 20 29 32 33 18 18 26 26 32 32 33 33 18 18 20 20 26 26 29 29 33 33 18 18 18 18 20 20 20 20 26 26 26 26 29 29 29 29 32 32 32 32 21 29 31 33 34 21 21 27 27 31 31 33 33 34 34 21 21 27 27 29 29 33 33 34 34 27 27 27 27 29 29 29 29 31 31 31 31 34 34 34 34 21 21 21 21 27 27 27 27 29 29 29 29 31 31 31 31 33 33 33 33 22 30 32 33 34 22 22 28 28 32 32 33 33 34 34 22 22 28 28 30 30 33 33 34 34 22 22 22 22 28 28 28 28 30 30 30 30 32 32 32 32 34 34 34 34 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 23 23 23 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 24 24 24 24 24 25 25 25 25 25 28 28 28 28 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 23 23 23 23 23 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 25 25 25 25 25 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 26 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 3 3 3 3 3 6 6 6 6 6 7 7 7 7 3 6 7 8 3 6 7 8 3 6 7 8 3 6 7 8 3 6 7 8 4 4 4 4 4 5 5 5 5 5 8 8 8 8 4 5 7 8 4 5 7 8 4 5 7 8 4 5 7 8 4 5 7 8 1 1 1 1 1 5 8 5 8 5 8 5 8 5 8 5 7 5 7 5 7 5 7 1 6 7 8 1 6 7 8 1 6 7 8 1 6 7 8 1 6 7 8 2 2 2 2 2 6 7 6 7 6 7 6 7 6 7 6 8 6 8 6 8 6 8 2 5 7 8 2 5 7 8 2 5 7 8 2 5 7 8 2 5 7 8 2 2 2 2 2 3 8 3 8 3 8 3 8 3 7 3 7 3 7 3 7 3 7 2 4 7 8 2 4 7 8 2 4 7 8 2 4 7 8 2 4 7 8 1 1 1 1 1 4 7 4 7 4 7 4 7 4 8 4 8 4 8 4 8 4 8 1 3 7 8 1 3 7 8 1 3 7 8 1 3 7 8 1 3 7 8 1 1 1 1 1 4 6 4 6 4 6 4 6 4 6 3 5 3 5 3 5 3 5 3 5 1 3 6 8 1 3 6 8 1 3 6 8 1 3 6 8 2 4 5 8 2 4 5 8 2 4 5 8 2 4 5 8 2 4 5 8 2 2 2 2 2 3 5 3 5 3 5 3 5 3 5 4 6 4 6 4 6 4 6 4 6 1 3 6 7 1 3 6 7 1 3 6 7 1 3 6 7 1 3 6 7 2 4 5 7 2 4 5 7 2 4 5 7 2 4 5 179.206 -72.9069 39.5584 92.1251 20.341 -179.3906 72.739 -39.7253 -92.2591 -20.5321 179.7714 -74.7128 74.3399 -0.2778 -97.6454 98.019 0.2985 179.3971 82.1778 -82.1579 -179.8783 -0.7798 -14.1616 -178.4972 83.7823 -97.1191 178.5324 14.1967 -83.5237 95.5749 -97.7858 97.8785 0.1581 179.2566 -179.1971 72.9127 -39.5291 -92.1154 -20.3442 179.3783 -72.7483 39.6923 92.2455 20.5313 -179.7709 74.6991 -74.3265 0.2764 97.6589 -98.0219 -179.4086 -0.2921 -82.1688 82.1504 0.7637 179.8802 14.1636 178.4828 97.0961 -83.7874 -178.5172 -14.1981 -95.5848 83.5317 97.7938 -97.887 -179.2737 -0.1573 -178.2949 73.869 -53.6053 -94.7281 -21.86 60.6051 178.813 168.4325 -73.3597 -63.6772 54.5306 -19.9145 98.2933 -96.3956 21.8123 -77.7096 163.599 -178.1733 63.1353 26.0428 -92.6485 102.6462 -16.0451 99.0776 157.6364 10.7191 -94.6315 -86.7942 -28.2354 -175.1527 79.4966 13.8253 72.3842 -74.5332 -179.8838 174.8234 -126.6178 86.4649 -18.8858 99.974 158.5328 11.6155 -93.7351 178.3075 -73.8565 53.6316 94.736 21.8702 -60.6109 -178.8229 -168.4388 73.3492 63.6585 -54.5535 19.916 -98.296 96.3951 -21.8169 77.6969 -163.6036 178.1563 -63.1442 -26.047 92.6526 -102.6512 16.0484 -99.091 -157.6318 94.6163 -10.7422 86.7956 28.2548 -79.4971 175.1444 -13.8249 -72.3657 179.8824 74.5239 -174.8166 126.6425 18.8907 -86.4679 -99.9678 -158.5087 93.7395 -11.6191 -178.5174 73.7577 -94.7412 -53.108 -21.9828 -77.828 163.5326 -178.3005 63.0601 26.1684 -92.471 102.5623 -16.0771 60.8506 178.4217 168.6561 -73.7728 -64.066 53.5051 -19.8628 97.7083 -96.1604 21.4107 98.9457 157.5206 -94.7083 10.6109 -86.5772 -28.0023 79.7688 -174.912 13.8809 72.4558 -179.7731 -74.4539 99.933 158.5079 -93.721 11.5981 175.179 -126.2461 -18.475 86.8442 178.5125 -73.7617 94.7345 53.0861 21.9751 77.8345 -163.5284 178.3138 -63.0492 -26.171 92.4661 -102.5632 16.0739 -60.8468 -178.4195 -168.6531 73.7742 64.0863 -53.4865 19.8658 -97.707 96.1644 -21.4083 -98.9327 -157.526 -10.5884 94.722 86.5745 27.9812 174.9188 -79.7708 -13.8827 -72.476 74.4616 179.772 -99.9388 -158.5321 -11.5945 93.7159 -175.1828 126.2238 -86.8386 18.4719 -179.5687 -75.4655 76.1983 0.2685 0.2159 -76.9809 167.705 176.3198 61.0057 61.8259 -53.4882 100.9999 -14.3143 23.6644 -91.6497 -167.8662 77.3249 -61.1422 -175.9511 53.3491 -61.4598 14.2089 -100.6 91.4885 -23.3204 -0.1955 84.928 -85.0733 -179.9732 99.6033 -175.2732 14.7255 -80.1744 -99.9539 -14.8304 175.1683 80.2684 179.7793 -95.0972 94.9015 0.0016 -1.0754 80.9445 -81.5385 179.8382 179.1381 -98.842 98.675 0.0517 -100.5644 -18.5445 178.9725 80.3492 98.5638 -179.4163 18.1007 -80.5225 179.085 -98.8951 98.6219 -0.0014 179.5706 75.4648 -76.1968 -0.2148 -0.2672 76.976 -167.7087 -176.3266 -61.0113 -61.8491 53.4662 -23.6606 91.6547 -100.9996 14.3157 167.8685 -77.3164 61.1472 175.9623 -53.3281 61.487 -91.4941 23.321 -14.2115 100.6036 1.0906 -80.9559 81.547 -179.8415 -179.1221 98.8314 -98.6657 -0.0542 100.586 18.5394 -178.9577 -80.3462 -98.5527 179.4007 -18.0964 80.5151 -179.0692 98.8842 -98.6128 -0.0014 0.1945 -84.9173 85.064 179.9766 -99.5998 175.2884 -14.7302 80.1823 99.9464 14.8347 -175.184 -80.2715 -179.7805 95.1078 -94.9109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 1.00e+00 60 F IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.458296 0.000000 3.340009 5.818528 0.000000 5.818175 3.340188 5.864536 0.000000 5.823434 3.340612 3.605866 4.631539 0.000000 3.340472 5.823777 4.632284 3.605873 5.875459 0.000000 3.604511 4.657715 3.695185 3.226900 3.233333 3.698264 0.000000 4.656866 3.604760 3.226944 3.695087 3.698066 3.233429 3.706930 0.000000 1.721876 8.901672 4.712563 7.026708 7.032230 4.711167 4.589410 6.339678 0.000000 8.901428 1.721868 7.026906 4.712875 4.711449 7.032397 6.340455 4.589602 10.429703 0.000000 1.727789 8.250600 3.721151 6.825914 6.831283 3.719921 5.062063 4.948452 2.735997 9.494446 0.000000 8.250989 1.727797 6.826403 3.721361 3.720142 6.831758 4.949555 5.062328 9.495175 2.736009 9.300300 0.000000 4.626203 6.527801 1.721412 7.101463 3.694557 6.309861 4.661322 4.619743 5.642069 7.665257 5.063048 7.335900 0.000000 6.527528 4.626201 7.101662 1.721414 6.309184 3.694489 4.619636 4.661381 7.665061 5.642212 7.335553 5.062952 8.508709 0.000000 3.827979 6.786188 1.719868 6.865237 5.074786 4.939978 5.149336 3.639792 5.234986 7.737821 3.377018 8.045950 2.731699 7.850637 0.000000 6.786000 3.828022 6.865025 1.719863 4.938922 5.074876 3.639672 5.149127 7.737878 5.235277 8.045632 3.377123 7.850114 2.731718 8.110680 0.000000 6.536763 4.626334 3.702145 6.309282 1.721299 7.114779 4.627840 4.666228 7.674884 5.639682 7.345482 5.060630 3.038996 7.954883 4.993037 6.653882 0.000000 4.626405 6.537084 6.309981 3.702318 7.114659 1.721292 4.666403 4.628021 5.639611 7.675075 5.060684 7.345893 7.955480 3.039070 6.654956 4.993323 8.523095 0.000000 6.796224 3.824476 5.078570 4.939935 1.720372 6.877708 3.650799 5.152054 7.749469 5.228815 8.055163 3.370972 4.990603 6.655048 6.667880 4.628953 2.730578 7.865501 0.000000 3.824359 6.796384 4.940861 5.078533 6.877821 1.720376 5.152271 3.650902 5.228458 7.749374 3.370732 8.055452 6.656005 4.990549 4.630319 6.667916 7.865794 2.730554 8.124386 0.000000 4.985938 5.105406 5.147654 3.715506 3.730517 5.143056 1.714059 5.199980 5.564612 6.821922 6.587594 4.792100 5.749627 5.123048 6.726703 3.278785 5.141796 5.743668 3.301710 6.723775 0.000000 5.104396 4.986019 3.715571 5.147601 5.142966 3.730544 5.199939 1.714059 6.820888 5.564573 4.790696 6.587718 5.123296 5.749777 3.278940 6.726554 5.743643 5.141959 6.723649 3.301752 6.798074 0.000000 1.925791 7.048911 1.913180 6.254223 4.729723 4.524629 3.542752 4.460726 2.901409 8.458853 2.755501 7.825630 2.780232 7.351843 2.826948 7.104835 5.030214 6.049871 5.814765 4.977445 4.870323 4.996496 0.000000 7.048446 1.925730 6.254236 1.913220 4.524106 4.729652 4.460939 3.542718 8.458575 2.901638 7.824882 2.755398 7.351739 2.780187 7.104914 2.826956 6.049341 5.030239 4.976812 5.814568 4.996800 4.870263 7.152529 0.000000 7.048707 1.925098 4.725473 4.521546 1.912623 6.259634 4.462243 3.541200 8.459346 2.899624 7.825121 2.754978 5.021333 6.046734 5.804740 4.977170 2.780271 7.360131 2.823943 7.113990 5.004345 4.862640 6.164920 3.626590 0.000000 1.925170 7.049076 4.521983 4.725445 6.259541 1.912557 3.541214 4.461981 2.899430 8.459521 2.755072 7.825765 6.047146 5.021277 4.977872 5.804873 7.360107 2.780358 7.113901 2.823898 4.862639 5.003966 3.626988 6.164826 7.152611 0.000000 2.288007 6.351705 3.718477 4.596865 4.599010 3.724484 1.771673 4.635994 2.874570 7.993263 3.980218 6.721184 4.709660 5.637322 4.984556 5.080218 5.641116 4.718200 5.088590 4.987184 2.762429 5.765062 2.658266 6.022911 6.021698 2.661213 0.000000 6.350938 2.288000 4.596828 3.718336 3.724270 4.598965 4.636112 1.771678 7.992612 2.874673 6.720082 3.980195 5.637343 4.709618 5.080137 4.984299 4.717978 5.641147 4.986951 5.088470 5.765267 2.762402 6.022741 2.658145 2.661103 6.021444 5.960059 0.000000 4.045597 4.696582 4.889555 1.974755 4.623948 2.547148 1.955952 3.695214 5.098669 6.245418 5.260992 5.116840 6.215119 2.860297 5.951194 2.843877 6.181500 2.952773 5.059023 4.244623 2.852290 5.057736 4.745277 3.697665 5.228692 2.974954 2.785863 4.539832 0.000000 4.696029 4.045775 1.974739 4.889307 2.547091 4.624287 3.695245 1.955935 6.244912 5.098788 5.116111 5.261221 2.860416 6.215037 2.843790 5.950730 2.952653 6.181807 4.244572 5.059472 5.057785 2.852353 3.697552 4.745096 2.974953 5.228717 4.539847 2.785774 4.606467 0.000000 4.056613 4.691966 2.558853 4.615497 1.972763 4.901615 1.955007 3.701869 5.107928 6.241538 5.274646 5.107279 2.956226 6.173619 4.255733 5.043141 2.866024 6.226079 2.840172 5.966107 2.853944 5.061343 2.988402 5.225338 3.694506 4.752633 2.785350 4.545186 3.766834 2.660084 0.000000 4.691343 4.056752 4.615749 2.558810 4.901249 1.972708 3.701859 1.955020 6.240956 5.108019 5.106481 5.274814 6.173810 2.956309 5.043636 4.255674 6.225797 2.866159 5.965639 2.840106 5.061307 2.853983 5.225355 2.988317 4.752453 3.694261 4.545130 2.785252 2.660027 3.766846 4.616321 0.000000 2.582813 5.026167 2.339701 3.980259 3.980590 2.352803 2.558889 2.107664 4.238789 6.367177 3.243096 6.070514 3.979444 4.948142 3.092657 5.239048 4.949644 3.992910 5.243010 3.103899 4.272298 2.995609 2.680696 4.744779 4.741439 2.686751 2.771086 3.768489 2.870338 2.547739 2.875541 2.550791 0.000000 5.025483 2.583685 3.980049 2.339515 2.352387 3.980517 2.107639 2.558717 6.366660 4.239583 6.069667 3.244058 4.947865 3.979280 5.238897 3.092401 3.992488 4.949636 3.103570 5.242916 2.995760 4.272123 4.744521 2.680883 2.686871 4.741171 3.768381 2.771136 2.547619 2.870083 2.550600 2.875342 2.870192 0.000000 0.0854265 0.0592476 0.0485949 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1237 1237 1250 1250 1250 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2505.66074156174 -2505.66074156105 0.000000000697 -2505.66074156204 -0.000000000999 -2505.66074156 3 2.135964606790e+03 -1.906939756760e+04 7.836482697752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 5158986 IEndB= 5158986 NGot= 2684354560 MDV= 2680913935 LenX= 2680913935 LenY= 2679212215 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. MDV= 2684353090 using IRadAn= 2. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.56D-13 1.00D-09 XBig12= 1.28D+03 6.24D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.56D-13 1.00D-09 XBig12= 2.30D+03 6.04D+00. 102 vectors produced by pass 2 Test12= 1.56D-13 1.00D-09 XBig12= 5.28D+01 5.51D-01. 102 vectors produced by pass 3 Test12= 1.56D-13 1.00D-09 XBig12= 9.70D-01 8.55D-02. 102 vectors produced by pass 4 Test12= 1.56D-13 1.00D-09 XBig12= 1.11D-02 7.92D-03. 102 vectors produced by pass 5 Test12= 1.56D-13 1.00D-09 XBig12= 3.23D-05 3.90D-04. 101 vectors produced by pass 6 Test12= 1.56D-13 1.00D-09 XBig12= 1.45D-07 2.52D-05. 28 vectors produced by pass 7 Test12= 1.56D-13 1.00D-09 XBig12= 3.08D-10 8.86D-07. 4 vectors produced by pass 8 Test12= 1.56D-13 1.00D-09 XBig12= 5.71D-13 4.08D-08. 4 vectors produced by pass 9 Test12= 1.56D-13 1.00D-09 XBig12= 5.36D-14 2.50D-08. 4 vectors produced by pass 10 Test12= 1.56D-13 1.00D-09 XBig12= 3.66D-13 7.75D-08. 4 vectors produced by pass 11 Test12= 1.56D-13 1.00D-09 XBig12= 2.17D-13 4.38D-08. 4 vectors produced by pass 12 Test12= 1.56D-13 1.00D-09 XBig12= 1.85D-13 3.14D-08. 3 vectors produced by pass 13 Test12= 1.56D-13 1.00D-09 XBig12= 9.68D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.48D-14 Solved reduced A of dimension 764 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 679.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 631.876 41.527 725.651 -34.562 12.689 680.445 1199.391 5.0061153 .578 13.539 3.1651171 .498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT167879.500S 2022-01-10T20:31:06.000 -18.76914 -18.76780 -18.76780 -18.76762 -18.76762 -18.76750 -18.76750 -18.76659 -18.76659 -18.76649 -18.76649 -18.76553 -18.76552 -18.76406 -18.76405 -18.76374 -18.76374 -18.75923 -18.75923 -18.74456 -18.74455 -2.52896 -2.52893 -2.52324 -2.52323 -2.52310 -2.52309 -2.52239 -2.52239 -1.57570 -1.57562 -1.57128 -1.57099 -1.57091 -1.57086 -1.56974 -1.56967 -1.56957 -1.56883 -1.56873 -1.56773 -1.56557 -1.56540 -1.56539 -1.56514 -1.56375 -1.56361 -1.56233 -1.56220 -1.56123 -1.56074 -1.55907 -1.55889 -0.87094 -0.85580 -0.85021 -0.84603 -0.84512 -0.83885 -0.83671 -0.83250 -0.82759 -0.82704 -0.82332 -0.82123 -0.81959 -0.81850 -0.81556 -0.81472 -0.81448 -0.81441 -0.81418 -0.81209 -0.81207 -0.80983 -0.80715 -0.80611 -0.80198 -0.80113 -0.41960 -0.41667 -0.41141 -0.41006 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0.58151 0.58444 0.59285 0.59978 0.60253 0.61376 0.61970 0.62557 0.63088 0.63199 0.63931 0.64234 0.64548 0.64905 0.65744 0.66224 0.66814 0.67433 0.67448 0.67869 0.67989 0.68619 0.69216 0.69331 0.69527 0.69654 0.69981 0.70884 0.72170 0.72708 0.72851 0.73717 0.74497 0.74705 0.75890 0.75997 0.76491 0.77073 0.78622 0.78886 0.79732 0.80252 0.80256 0.82375 0.82955 0.83264 0.83578 0.83763 0.85197 0.87076 0.87422 0.87641 0.88120 0.88734 0.88999 0.89634 0.90164 0.90855 0.91253 0.91727 0.92331 0.93336 0.94004 0.94384 0.94568 0.95014 0.96650 0.97021 0.97128 0.97482 0.97839 0.98314 0.98890 0.99003 0.99371 0.99947 1.00397 1.00615 1.02302 1.02366 1.02720 1.03388 1.03535 1.03852 1.05204 1.05426 1.06041 1.06916 1.07167 1.07687 1.08194 1.08225 1.08520 1.09827 1.09900 1.10209 1.10867 1.11808 1.12069 1.12293 1.12600 1.13526 1.14661 1.15142 1.15589 1.16371 1.16392 1.17495 1.18546 1.18730 1.19098 1.19530 1.19720 1.20269 1.20408 1.21708 1.22427 1.22684 1.22941 1.23232 1.23391 1.23574 1.23738 1.24402 1.25086 1.25241 1.25666 1.25881 1.26162 1.26366 1.27219 1.27285 1.27940 1.28330 1.28561 1.29121 1.29447 1.30198 1.31307 1.31467 1.32278 1.32810 1.33104 1.33404 1.34132 1.35220 1.35241 1.35368 1.36173 1.36896 1.37943 1.38381 1.39007 1.39197 1.40237 1.40340 1.41319 1.41419 1.41789 1.43376 1.43713 1.44092 1.44978 1.45180 1.46320 1.47598 1.48039 1.48688 1.49193 1.49692 1.50421 1.51189 1.51372 1.51547 1.51684 1.51710 1.52664 1.53871 1.54086 1.54225 1.54270 1.54702 1.55253 1.55327 1.56466 1.56520 1.57545 1.57710 1.57856 1.58744 1.58807 1.58832 1.58951 1.59315 1.59515 1.59713 1.59818 1.59878 1.60584 1.61192 1.61536 1.61557 1.61777 1.62846 1.63268 1.63596 1.63982 1.64004 1.65337 1.65398 1.65607 1.66169 1.66373 1.66858 1.67355 1.67817 1.68007 1.68600 1.68637 1.69352 1.69605 1.70307 1.70675 1.71850 1.72388 1.72490 1.73246 1.73382 1.73389 1.75018 1.75067 1.75807 1.77112 1.77898 1.78098 1.79342 1.80071 1.81106 1.82065 1.82168 1.82518 1.82540 1.82767 1.83031 1.84675 1.85741 1.86126 1.86839 1.86938 1.87079 1.87392 1.87910 1.88633 1.90387 1.90523 1.91735 1.93307 1.93729 1.94070 1.94093 1.94856 1.95085 1.96045 1.96460 1.97138 1.97850 1.98423 1.98645 1.99125 1.99399 2.00679 2.00839 2.00848 2.02147 2.02309 2.02726 2.03302 2.03400 2.03528 2.04272 2.05238 2.05633 2.05815 2.05917 2.07233 2.08632 2.10203 2.10548 2.10893 2.10987 2.11058 2.11411 2.11732 2.12138 2.12588 2.12604 2.13822 2.13856 2.14027 2.15092 2.15483 2.16469 2.20107 2.22512 2.22882 2.23166 2.23630 2.25336 2.25461 2.26189 2.26398 2.27683 2.28377 2.28856 2.29493 2.29658 2.30988 2.31655 2.31691 2.33703 2.33932 2.34898 2.36183 2.36564 2.37069 2.37411 2.38444 2.39512 2.39590 2.39785 2.40246 2.41768 2.42424 2.42476 2.42994 2.44571 2.45499 2.45926 2.48071 2.49945 2.51497 2.54781 2.58886 2.59054 2.59998 2.60123 2.60541 2.60648 2.60664 2.63810 2.64445 2.64657 2.64672 2.66844 2.67545 2.68198 2.68253 2.68487 2.68677 2.69066 2.69905 2.69932 2.70703 2.70737 2.71579 2.71878 2.72679 2.72779 2.73611 2.74479 2.74725 2.76611 2.76844 2.78497 2.80532 2.80896 2.82513 2.83426 2.84084 2.88514 2.93184 2.93270 2.94734 2.97951 2.98082 2.98928 2.99177 3.00994 3.01754 3.06707 3.07677 3.08150 3.11349 3.11697 3.12884 3.14410 3.14800 3.14999 3.17667 3.18252 3.19188 3.19526 3.22879 3.23033 3.23120 3.23236 3.25147 3.26296 3.26414 3.28679 3.28686 3.29640 3.33033 3.33505 3.33615 3.35314 3.37136 3.38168 3.38447 3.39172 3.39220 3.42545 3.43886 3.49270 3.50709 3.51404 3.51735 3.54026 3.57319 3.67514 3.76545 3.76893 3.81599 3.83581 3.83868 3.84647 3.85248 3.86087 3.86156 3.90184 3.91816 3.92755 3.93711 3.93772 3.93804 3.95602 3.97610 4.97926 4.98109 4.98262 4.98480 4.98507 4.98608 4.98627 4.98760 4.98934 4.98997 4.99004 4.99105 4.99152 4.99301 4.99653 4.99695 4.99861 4.99962 5.00056 5.00134 5.00302 5.00331 5.00348 5.00628 5.00700 5.00942 5.00954 5.01001 5.01051 5.01161 5.01437 5.01468 5.01558 5.01585 5.01668 5.01744 5.01769 5.01842 5.01876 5.01884 5.01920 5.01982 5.01986 5.02009 5.02047 5.02113 5.02159 5.02218 5.02243 5.02284 5.02423 5.02446 5.02516 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5.41032 5.42239 5.43555 5.44784 6.09399 6.09769 6.09922 6.10836 6.11314 6.11354 6.11361 6.12432 6.12654 6.13424 6.13831 6.14332 6.14432 6.14577 6.15072 6.15486 6.15800 6.16360 6.16469 6.16578 6.17125 6.17288 6.17622 6.18588 6.18804 6.19147 6.19210 6.19426 6.20877 6.20919 6.20950 6.21564 6.21635 6.21993 6.22938 6.24236 6.24239 6.24369 6.24680 6.24983 6.26029 6.26259 6.26630 6.26861 6.28202 6.28299 6.28579 6.29525 6.29929 6.30174 6.31065 6.31332 6.32697 6.33697 6.33738 6.33765 6.34764 6.35546 6.37257 6.37397 6.37728 6.37921 6.38251 6.38707 6.39318 6.39723 6.40190 6.41663 6.41705 6.41829 6.42210 6.42884 6.43201 6.44695 6.44801 6.44931 6.45767 6.46042 6.46762 6.48813 6.49475 6.49639 6.50635 6.50750 6.51364 6.51992 6.52786 6.53038 6.53561 6.54230 6.55993 6.56342 6.56394 6.59152 6.59529 6.59729 6.65889 6.66266 6.67515 6.67694 6.68022 6.70926 6.72537 6.72848 6.73249 6.73260 6.75463 6.76020 6.76157 6.76256 6.77585 6.77638 6.77836 6.79403 6.83548 6.84041 6.85441 6.85492 6.85945 6.86228 6.86530 6.86869 6.86917 6.87165 6.87419 6.88499 6.89106 6.89871 6.91472 6.93573 24.85071 24.93383 25.00508 25.06560 25.06751 25.09060 25.11458 25.13633 43.16694 43.24906 43.27890 43.28295 43.28643 43.32663 43.34057 43.35473 43.38569 43.40386 43.40623 43.42958 43.43173 43.44736 43.45786 43.47618 43.47976 43.48558 43.54050 43.54084 43.59489 43.60098 43.61471 43.61618 43.67177 43.83493 86.02982 86.05659 86.08310 86.10448 86.10502 86.11330 86.12006 86.12811 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O 1.522947 1.523062 1.603772 1.603737 1.600588 1.600645 1.852236 1.852164 -0.602760 -0.602785 -0.572835 -0.572870 -0.568833 -0.568824 -0.568104 -0.568076 -0.568571 -0.568595 -0.567925 -0.567933 -0.566293 -0.566277 -0.700877 -0.700905 -0.699451 -0.699425 -0.587326 -0.587309 -0.774086 -0.774085 -0.773086 -0.773118 -1.029405 -1.029398 -4.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O 1.522947 1.523062 1.603772 1.603737 1.600588 1.600645 1.852236 1.852164 -0.602760 -0.602785 -0.572835 -0.572870 -0.568833 -0.568824 -0.568104 -0.568076 -0.568571 -0.568595 -0.567925 -0.567933 -0.566293 -0.566277 -0.700877 -0.700905 -0.699451 -0.699425 -0.587326 -0.587309 -0.774086 -0.774085 -0.773086 -0.773118 -1.029405 -1.029398 -4.00000 -2.59888101e+01 -5.31624682e+01 -4.14433705e+01 6.31876474e+02 4.15271515e+01 7.25651338e+02 -3.45615345e+01 1.26886228e+01 6.80444535e+02 -11.5071 -0.0005 -0.0001 0.0005 4.7317 10.6420 32.9336 45.7436 55.4874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9336 45.4727 55.4874 63.5180 66.0143 83.0295 85.4922 86.4311 99.2365 100.8293 104.6166 105.1065 108.4484 111.8077 113.6365 114.8453 139.5243 140.8746 142.9798 144.0885 148.1469 163.2622 174.6636 180.3657 182.1629 192.4971 196.3720 199.2190 200.7899 203.5578 206.1974 210.8453 210.9276 218.1893 220.6321 225.1512 226.7406 232.9284 234.1344 237.1975 261.9949 276.8198 282.8645 291.3790 304.3557 309.7533 321.8405 328.8963 344.2609 344.3200 346.3528 346.4520 349.3831 350.5920 359.4681 360.9855 362.1838 362.8408 367.4405 390.9889 414.4563 428.8806 436.0197 439.6806 492.4931 494.1226 500.0412 523.0684 531.4654 534.5361 540.5420 548.5871 549.6347 553.9497 632.2261 642.5150 658.6035 674.9115 719.7411 728.0126 823.4839 824.2659 898.9541 899.5420 901.1037 905.4877 907.8596 910.6474 931.0891 931.1250 936.1241 936.8487 938.1246 942.6014 945.4673 964.9079 28.3214 34.5083 33.8419 26.3776 38.3212 20.7305 23.4962 19.4782 23.4475 21.8690 24.8453 24.3547 22.8756 31.8949 18.5993 27.7844 23.4585 22.7036 23.9635 31.4447 24.4031 21.4953 22.7682 21.9344 22.3771 16.7115 18.5531 18.8149 16.2544 21.2901 18.0206 18.6021 24.5982 16.5135 16.9499 20.1453 25.2506 21.4536 21.8651 24.6928 17.7341 16.8262 19.6481 16.3359 16.7782 17.3880 17.1455 17.9060 17.6562 17.8446 17.9111 17.7058 18.3346 18.0141 18.5573 18.9252 17.2326 17.7578 17.7880 17.7746 17.1362 18.1322 18.2972 18.7677 16.6371 16.5387 16.8050 16.6381 18.5500 19.5798 17.7019 17.1123 18.2827 19.4894 17.3778 17.4324 17.2206 17.4596 17.2552 17.0861 17.8890 17.8765 18.7813 18.8145 18.7592 18.8669 18.7903 18.8728 17.6330 17.7472 17.2975 17.2287 17.1563 17.3793 17.5598 17.8621 0.0181 0.0420 0.0614 0.0627 0.0984 0.0842 0.1012 0.0857 0.1360 0.1310 0.1602 0.1585 0.1585 0.2349 0.1415 0.2159 0.2691 0.2655 0.2886 0.3846 0.3156 0.3376 0.4092 0.4204 0.4375 0.3649 0.4215 0.4400 0.3861 0.5198 0.4514 0.4872 0.6448 0.4632 0.4861 0.6017 0.7649 0.6858 0.7062 0.8185 0.7172 0.7597 0.9262 0.8172 0.9157 0.9830 1.0464 1.1412 1.2329 1.2465 1.2659 1.2521 1.3186 1.3046 1.4128 1.4530 1.3319 1.3774 1.4150 1.6010 1.7343 1.9651 2.0495 2.1376 2.3775 2.3791 2.4757 2.6821 3.0871 3.2962 3.0474 3.0342 3.2542 3.5236 4.0925 4.2401 4.4009 4.6857 5.2665 5.3354 7.1474 7.1559 8.9423 8.9699 8.9746 9.1141 9.1248 9.2212 9.0066 9.0656 8.9310 8.9093 8.8960 9.0978 9.2483 9.7984 0.0825 0.0000 0.3470 3.3518 0.0001 0.0002 1.7191 0.0047 6.2925 0.0012 8.9517 13.0594 0.0002 0.0001 2.0574 0.0001 4.4741 0.0022 0.0133 30.3939 0.0000 1.2930 12.7798 0.0000 0.0000 0.0003 17.2179 2.7222 4.1797 0.0001 0.0002 77.5312 0.1629 8.2858 0.0005 4.4272 27.2765 0.0001 0.9265 0.0000 0.0000 67.6916 86.4093 0.0000 0.0000 282.7918 0.0004 407.2827 274.6346 0.2729 93.2385 0.7945 129.3486 103.7346 0.0006 0.0004 241.1459 0.1007 0.0001 141.6621 0.0000 302.8056 317.9894 0.0013 0.0130 159.5197 0.0002 24.1777 0.0004 100.7955 330.4343 0.0011 14.3886 0.0007 0.0034 2467.1869 0.0012 3419.5328 1010.6290 0.0007 0.4258 1687.7774 719.9745 0.0094 0.0033 1525.4813 911.2308 0.0009 9.1813 737.9856 0.0104 335.7645 0.0043 550.2735 424.2698 0.0000 -0.11 0.12 -0.07 -0.11 0.12 -0.07 0.11 -0.02 -0.07 0.11 -0.02 -0.07 0.00 0.01 0.12 0.00 0.01 0.12 0.00 -0.11 0.02 0.00 -0.11 0.02 -0.27 0.06 -0.12 -0.27 0.06 -0.12 -0.11 0.29 -0.10 -0.11 0.29 -0.10 0.20 -0.02 0.00 0.19 -0.02 0.00 0.16 0.01 -0.19 0.16 0.01 -0.18 0.09 0.00 0.13 0.09 0.00 0.13 -0.04 0.06 0.20 -0.04 0.06 0.20 0.00 -0.15 0.03 0.00 -0.16 0.03 -0.01 -0.01 -0.05 0.00 -0.01 -0.05 -0.06 0.01 0.02 -0.06 0.01 0.02 -0.05 -0.09 0.00 -0.05 -0.09 0.00 0.05 -0.04 0.02 0.05 -0.04 0.02 0.04 -0.04 0.04 0.04 -0.04 0.04 0.00 -0.08 0.01 0.00 -0.08 0.01 0.01 0.21 -0.03 -0.01 -0.21 0.03 0.14 -0.01 -0.10 -0.14 0.01 0.10 -0.02 -0.03 -0.17 0.02 0.03 0.17 0.00 0.10 -0.02 0.00 -0.10 0.01 -0.11 0.16 -0.07 0.11 -0.16 0.07 0.01 0.35 -0.04 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