Gaussian 16 GINC-PAULA04 MR11XIBY Title AS64L-G16RevC.02 25-Nov-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 39 39 251 251 1260 (5D, 7F) def2TZVPP 111 111 C1[X(C8H8B12Br11)] C1[X(C8H8B12Br11)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1104.7616000000003 -1 1 AuxInfo=1/0/N:35,31,33,29,30,26,24,28,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15;39/E:(2,3)(4,5)(10,11,12,13,14)(15,16,17,18,19)(21,22,23,24,25)(26,27,28,29,30);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6;/rA:39nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBrBrC3HC3HC3C3C3C3HC3HC3HHHH0/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s26;s26;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;;/rC:.8205,-1.0718,-.3927;.9546,-.0096,1.0173;.0877,1.4951,.6692;-1.7808,.016,-.9464;-.8948,-1.492,-.5939;-1.8153,-.6779,.6961;-.6694,.2428,1.6899;1.0027,.6792,-.6143;-.1493,-.2323,-1.6192;-.6062,1.359,-.9615;-1.6365,1.0897,.4717;-.1991,-1.3446,1.0328;2.2367,-2.3374,-.9238;.7084,3.1979,1.4227;-3.3655,.0307,-2.0826;-1.439,-3.2208,-1.318;-3.422,-1.4681,1.4693;-.9186,.5105,3.6145;2.6315,1.4647,-1.3855;.1631,-.5105,-3.5261;-.8218,2.923,-2.1082;-3.04,2.3449,.9807;.1234,-2.8789,2.2182;2.1579,.055,2.1715;2.3781,1.1063,2.3233;3.2185,-.7564,1.7185;3.0669,-1.8276,1.7838;4.4541,-.3256,1.173;4.7996,1.038,1.0915;5.357,-1.2953,.6918;6.0176,1.4107,.5579;4.1076,1.7904,1.4355;6.5694,-.9161,.1562;5.0669,-2.336,.7229;6.8974,.4384,.0899;6.2768,2.4572,.4859;7.2551,-1.6602,-.2234;7.845,.7377,-.3384;.2811,2.2468,3.071; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-19205378/Gau-1306114.inp" -scrdir="/work/mr11xiby-G16-19205378/" Mem=565760MB CPU=2-15,18-31,34-47,50-63,66-79,82-95,98-111,114-127 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/B12Br11_Styrol_DB_ins_Pos1.chk # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Add virtual bond connecting atoms H39 and Br14 Dist= 3.69D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 14 24 24 26 26 28 28 29 29 30 30 31 31 33 33 35 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 39 25 26 27 28 29 30 31 32 33 34 35 36 35 37 38 1.7705 1.7774 1.7743 1.7747 1.7737 1.9721 1.771 1.7758 1.7717 1.7645 1.6686 1.7842 1.7749 1.7775 1.7822 1.9628 1.7842 1.7835 1.7821 1.7843 1.7846 1.9499 1.7816 1.7871 1.7753 1.9518 1.7743 1.7908 1.7804 1.9503 1.771 1.7813 1.959 1.7798 1.7808 1.966 1.7814 1.9523 1.7855 1.9512 1.9505 1.9655 1.9504 1.0848 1.4102 1.0839 1.4177 1.409 1.4097 1.381 1.0785 1.3786 1.0808 1.3923 1.0805 1.3953 1.0807 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 3 2 2 25 24 24 27 26 26 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 24 24 24 26 26 26 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 39 25 26 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 107.7608 107.9361 123.0325 108.5566 120.7178 108.1293 121.7323 108.3035 120.6574 122.0377 108.428 108.5211 128.9546 108.9376 117.1331 108.5666 113.0818 108.6589 127.0402 119.6516 107.8414 107.5828 120.4539 108.0468 107.7835 121.5677 108.3018 120.8916 122.8243 123.0777 108.1143 108.1399 121.676 108.1278 108.2603 121.5946 108.0428 121.674 121.6258 121.614 107.5675 107.9763 121.3639 107.7896 122.4705 107.9904 121.9581 107.6808 121.8598 121.5138 107.5476 107.5973 122.5896 107.9999 107.9804 121.8404 121.3475 107.6207 122.1292 121.4115 107.7406 107.8659 120.5192 108.5324 107.6014 121.337 122.6175 108.457 122.749 121.1852 108.086 107.9567 121.8937 107.6578 107.6643 122.6225 108.0627 121.8107 121.2916 121.3009 107.7767 107.9142 121.3409 107.9433 122.3512 107.881 108.1101 121.7824 121.3913 121.9354 107.873 107.8761 121.3928 107.8046 122.3823 107.8915 121.356 108.0377 121.8263 121.9284 107.6484 107.8902 121.3915 107.6395 122.4351 107.8812 122.05 108.0108 121.4099 121.8455 108.1938 108.1311 120.6979 108.1186 107.9681 119.2499 107.9693 123.515 123.7295 121.0932 80.3334 106.3023 107.3374 116.736 116.3683 127.1754 116.4517 122.008 118.7174 119.2736 119.9852 119.9571 120.054 120.4405 118.7273 120.8048 119.9172 119.9177 120.153 119.4873 120.3347 120.1714 120.8928 119.5576 119.5478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 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 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 2 7 8 10 11 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 25 25 24 24 27 27 26 26 30 30 26 26 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 25 26 25 26 25 26 25 26 25 26 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 39 39 39 39 39 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 -64.4145 -0.3526 143.0193 -0.6 63.4619 -153.1662 147.5843 -148.3538 -4.9819 63.5657 0.2002 -147.9528 0.1016 -63.2638 148.5831 -147.549 149.0856 0.9325 63.2397 -0.1884 -147.852 -0.3239 -63.752 148.5844 -149.5021 147.0697 -0.5938 -63.1691 0.3024 148.2703 0.0104 63.4818 -148.5502 147.7472 -148.7814 -0.8134 63.9064 0.6653 -145.0635 0.1715 -63.0696 151.2016 -147.029 149.73 4.0011 0.6658 64.2099 -147.5272 -63.2965 0.2476 148.5104 156.926 -139.5299 8.733 0.3694 -63.711 148.1003 64.1561 0.0758 -148.113 -149.3436 146.576 -1.6127 -63.5814 -0.2375 148.1056 0.5522 63.8961 -147.7608 155.9208 -140.7354 7.6078 63.4132 -0.1878 -148.472 -0.4926 -64.0936 147.6221 -157.9849 138.4141 -9.8702 135.4375 9.8224 -15.1463 -140.7614 -82.5105 151.8743 56.5339 -69.0813 -150.4908 83.8941 -63.0095 0.5486 146.5641 0.5765 64.1345 -149.8499 150.4831 -145.9588 0.0567 -0.141 63.2288 -149.0803 -63.1632 0.2065 147.8974 146.6363 -149.9939 -2.3031 62.8815 -0.4754 -148.2476 -0.4039 -63.7608 148.467 -149.8477 146.7954 -0.9768 -63.3847 -0.2112 148.0234 -0.0282 63.1453 -148.6202 149.3777 -147.4488 0.7857 -62.8262 8.4543 -133.8537 153.8318 80.4158 0.0239 63.2249 -148.0314 -63.5032 -0.3021 148.4416 148.2504 -148.5486 0.1951 63.7139 0.2925 -148.1044 0.2713 -63.1501 148.453 -148.0719 148.5066 0.1097 -0.1879 -63.4496 147.9861 63.5497 0.288 -148.2763 -148.3717 148.3666 -0.1977 -63.3398 -0.1395 148.1639 0.0831 63.2835 -148.4132 148.4146 -148.3851 -0.0818 63.4677 -0.1266 -148.3403 -0.1606 -63.7549 148.0314 -148.2622 148.1435 -0.0702 0.027 62.9984 -147.7164 -63.1001 -0.1287 149.1565 147.9515 -149.0771 0.208 63.5446 0.1032 -148.9161 0.0992 -63.3421 147.6385 -147.4702 149.0885 0.0691 -62.9507 0.6132 150.6067 0.2406 63.8045 -146.2019 147.9454 -148.4907 1.5028 -63.6509 -0.523 149.4454 -0.2431 62.8847 -147.1468 147.6909 -149.1812 0.7872 -63.0318 0.1054 148.9869 0.0973 63.2346 -147.884 147.7903 -149.0724 -0.191 -0.2862 63.236 -150.2349 -63.4677 0.0545 146.5836 148.5598 -147.9181 -1.389 63.4475 0.1155 -147.946 0.5074 -62.8247 149.1139 -149.2304 147.4376 -0.6238 -0.7486 -64.3189 144.8185 62.873 -0.6973 -151.5598 -146.8262 149.6035 -1.2591 62.9825 -0.3991 -148.091 -0.3055 -63.6871 148.6211 -148.1971 148.4213 0.7295 0.2018 63.5672 -148.4926 -63.0583 0.3072 148.2474 148.0951 -148.5394 -0.5992 0.1072 -63.3378 147.7106 63.4072 -0.0378 -148.9893 -147.6306 148.9244 -0.0272 -63.41 -0.2619 147.6317 -0.0416 63.1064 -148.9999 148.8717 -147.9803 -0.0866 -74.4097 104.7806 166.4779 -14.3318 3.835 -175.7824 -176.9753 3.4073 179.6864 -1.0135 -0.6983 178.6019 -179.8877 2.0037 0.4842 -177.6244 0.5904 179.3272 -178.709 0.0277 -0.1617 -179.2384 177.9073 -1.1694 -0.265 179.2347 -178.9987 0.501 0.048 -179.4517 179.1263 -0.3735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1445 A 1260 A 2410 1445 13555.2097949328 39 1.00e+00 60 F Berny optimization. local minimum Step number 24 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00156 0.01098 0.01368 0.01772 0.01925 0.02008 0.02030 0.02144 0.02169 0.02172 0.02220 0.02232 0.02249 0.02273 0.02285 0.02673 0.03077 0.03268 0.03313 0.03353 0.03584 0.03711 0.03897 0.03957 0.04041 0.04147 0.04331 0.04385 0.04497 0.04513 0.04525 0.04554 0.04637 0.04698 0.04740 0.04765 0.04855 0.04905 0.04962 0.05056 0.05445 0.05585 0.05669 0.05761 0.06152 0.06230 0.06513 0.08617 0.09966 0.10274 0.10369 0.10567 0.10670 0.10787 0.10900 0.11043 0.12412 0.13135 0.13760 0.14225 0.14428 0.14625 0.14679 0.14818 0.14928 0.15019 0.15147 0.15178 0.15214 0.15361 0.15379 0.15439 0.15614 0.15910 0.15935 0.15953 0.15986 0.15995 0.15998 0.15999 0.16000 0.16003 0.16012 0.16017 0.16161 0.16594 0.21162 0.22000 0.22012 0.23040 0.23627 0.25996 0.27382 0.33868 0.35502 0.35741 0.35872 0.35910 0.35925 0.35935 0.36254 0.41268 0.42208 0.42427 0.45446 0.45747 0.47551 0.49177 0.53932 1.12069 -5.54803874e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 3.36161 3.37695 3.37056 3.38018 3.36232 3.69142 3.37390 3.35332 3.37817 3.38744 2.94547 3.27820 3.30276 3.31423 3.35165 3.78261 3.37976 3.37808 3.37760 3.38220 3.34334 3.68183 3.36842 3.38380 3.37020 3.68235 3.30272 3.36738 3.40252 3.68807 3.34435 3.28808 3.81313 3.36819 3.39335 3.69613 3.36893 3.68178 3.36798 3.68601 3.69416 3.70328 3.50401 2.05201 2.52417 2.04477 2.76917 2.64815 2.64536 2.61826 2.04293 2.62381 2.04559 2.63218 2.04562 2.62555 2.04537 2.04473 1.89900 1.89550 2.11053 1.88479 2.12345 1.88756 2.12431 1.88730 2.12330 2.12297 1.84141 1.83151 2.19730 1.84008 2.08416 1.83283 2.15051 1.87426 2.10315 2.20078 1.94138 1.93756 2.04732 1.89368 1.90057 2.00112 1.92920 2.20626 2.19761 2.05137 1.88401 1.88309 2.13290 1.88360 1.88785 2.11899 1.88240 2.13552 2.12244 2.11420 1.88829 1.89197 2.12644 1.89453 2.12075 1.88500 2.11405 1.88261 2.13231 2.11795 1.85624 1.88202 2.15554 1.84378 1.87794 2.16116 2.12236 1.88602 2.11076 2.11729 1.95789 1.94973 2.02821 1.91782 1.92024 1.97814 2.19947 1.94429 2.04981 2.19449 1.86605 1.88696 2.14520 1.89362 1.90590 2.08564 1.85761 2.11381 2.16221 2.12285 1.88785 1.89303 2.12345 1.89287 2.12223 1.88296 1.88777 2.12953 2.11914 2.11593 1.86184 1.85276 2.12186 1.88072 2.14879 1.88433 2.12229 1.87593 2.15590 2.11307 1.86249 1.86041 2.12213 1.85358 2.16390 1.89810 2.12777 1.85143 2.12597 2.13814 1.88399 1.85689 2.17162 1.89113 1.90047 2.12513 1.84884 2.14151 2.08737 2.12015 1.39140 2.02756 2.20030 2.05474 2.07624 2.20668 2.00022 2.15121 2.07523 2.05674 2.11102 2.08607 2.08592 2.11684 2.07173 2.09461 2.10259 2.08781 2.09274 2.09644 2.09046 2.09628 2.08260 2.09939 2.10115 -1.08465 -0.02590 2.64876 0.02947 1.08822 -2.52030 2.61092 -2.61351 0.06114 1.11981 0.00911 -2.57355 0.00548 -1.10522 2.59530 -2.58064 2.59184 0.00917 1.08568 -0.00517 -2.62911 -0.02216 -1.11301 2.54624 -2.61172 2.58062 -0.04332 -1.12538 -0.01273 2.57063 -0.00623 1.10641 -2.59340 2.58125 -2.58929 -0.00592 1.11021 0.02521 -2.58365 0.00470 -1.08030 2.59402 -2.58291 2.61527 0.00642 -0.03677 1.10796 -2.74785 -1.12322 0.02151 2.44889 2.55938 -2.57907 -0.15169 0.03481 -1.12066 2.74527 1.12307 -0.03239 -2.44965 -2.65578 2.47194 0.05468 -1.08378 0.02504 2.58403 -0.01899 1.08983 -2.63436 2.67376 -2.50061 0.05839 1.08742 -0.01752 -2.55990 0.01778 -1.08716 2.65365 -2.64277 2.53547 -0.00690 2.33411 -0.76980 -0.14242 3.03686 -1.35419 1.82508 1.05725 -2.04666 -2.62241 0.55687 -1.15743 0.00541 2.56295 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0.00007 0.00007 0.00009 0.00009 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00003 0.00003 0.00002 -0.00000 0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00006 -0.00001 0.00000 0.00005 0.00000 0.00002 0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00007 -0.00001 0.00002 -0.00005 -0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 3.36165 3.37693 3.37057 3.38017 3.36234 3.69143 3.37393 3.35327 3.37820 3.38741 2.94546 3.27823 3.30276 3.31423 3.35163 3.78258 3.37974 3.37807 3.37761 3.38220 3.34333 3.68184 3.36839 3.38384 3.37021 3.68236 3.30271 3.36735 3.40251 3.68808 3.34437 3.28805 3.81313 3.36822 3.39336 3.69613 3.36895 3.68177 3.36799 3.68600 3.69416 3.70327 3.50415 2.05202 2.52420 2.04478 2.76917 2.64816 2.64536 2.61826 2.04293 2.62381 2.04559 2.63218 2.04562 2.62554 2.04537 2.04473 1.89898 1.89551 2.11051 1.88480 2.12348 1.88755 2.12430 1.88732 2.12331 2.12296 1.84139 1.83151 2.19732 1.84009 2.08417 1.83284 2.15049 1.87427 2.10317 2.20075 1.94139 1.93754 2.04734 1.89367 1.90058 2.00115 1.92921 2.20624 2.19758 2.05138 1.88402 1.88308 2.13289 1.88361 1.88785 2.11899 1.88241 2.13551 2.12243 2.11420 1.88828 1.89197 2.12643 1.89454 2.12075 1.88502 2.11407 1.88262 2.13228 2.11795 1.85625 1.88203 2.15551 1.84379 1.87795 2.16115 2.12237 1.88603 2.11075 2.11731 1.95789 1.94973 2.02820 1.91780 1.92026 1.97813 2.19949 1.94429 2.04982 2.19449 1.86605 1.88695 2.14521 1.89362 1.90590 2.08562 1.85762 2.11379 2.16222 2.12285 1.88783 1.89302 2.12345 1.89285 2.12226 1.88294 1.88775 2.12956 2.11913 2.11593 1.86182 1.85276 2.12188 1.88072 2.14879 1.88432 2.12230 1.87592 2.15589 2.11308 1.86249 1.86041 2.12212 1.85358 2.16389 1.89811 2.12779 1.85144 2.12599 2.13812 1.88397 1.85689 2.17164 1.89113 1.90045 2.12517 1.84884 2.14149 2.08735 2.12016 1.39141 2.02759 2.20030 2.05471 2.07623 2.20671 2.00020 2.15121 2.07522 2.05674 2.11102 2.08606 2.08592 2.11684 2.07173 2.09461 2.10259 2.08781 2.09274 2.09645 2.09046 2.09628 2.08260 2.09939 2.10115 -1.08467 -0.02591 2.64872 0.02947 1.08823 -2.52032 2.61091 -2.61351 0.06112 1.11984 0.00913 -2.57356 0.00550 -1.10521 2.59529 -2.58065 2.59182 0.00914 1.08565 -0.00520 -2.62915 -0.02219 -1.11304 2.54620 -2.61169 2.58064 -0.04331 -1.12537 -0.01273 2.57063 -0.00623 1.10640 -2.59342 2.58128 -2.58927 -0.00591 1.11023 0.02523 -2.58369 0.00471 -1.08029 2.59398 -2.58294 2.61524 0.00633 -0.03676 1.10798 -2.74782 -1.12322 0.02152 2.44891 2.55941 -2.57903 -0.15164 0.03481 -1.12065 2.74528 1.12307 -0.03239 -2.44964 -2.65576 2.47196 0.05471 -1.08378 0.02503 2.58402 -0.01898 1.08983 -2.63437 2.67376 -2.50061 0.05838 1.08740 -0.01753 -2.55990 0.01777 -1.08716 2.65365 -2.64280 2.53546 -0.00692 2.33404 -0.76992 -0.14250 3.03673 -1.35428 1.82494 1.05717 -2.04679 -2.62248 0.55675 -1.15746 0.00539 2.56293 -0.01329 1.14956 -2.57609 2.55346 -2.56687 -0.00934 0.01052 1.11267 -2.57037 -1.11817 -0.01601 2.58413 2.49765 -2.68338 -0.08324 1.12649 0.02917 -2.56321 -0.00533 -1.10264 2.58816 -2.49074 2.69513 0.10275 -1.12350 -0.01709 2.53425 0.01987 1.12628 -2.60557 2.73412 -2.44266 0.10868 -1.19050 -0.00128 -2.45461 2.45213 1.19020 -0.00369 1.10194 -2.59564 -1.11214 -0.00651 2.57910 2.59278 -2.58478 0.00083 1.07428 -0.00243 -2.62366 -0.02917 -1.10588 2.55608 -2.60959 2.59688 -0.02435 0.00534 -1.10264 2.59299 1.11411 0.00612 -2.58143 -2.58773 2.58746 -0.00009 -1.08225 0.00048 2.61797 0.02144 1.10417 -2.56152 2.60054 -2.59992 0.01757 1.09260 0.02112 -2.58069 -0.01555 -1.08704 2.59434 -2.60509 2.60661 0.00480 0.01192 1.11257 -2.56109 -1.09656 0.00409 2.61362 2.59931 -2.58322 0.02631 1.11696 0.00056 -2.58372 -0.00192 -1.11832 2.58058 -2.58592 2.58087 -0.00341 -1.11687 -0.01104 2.53616 -0.00985 1.09598 -2.64000 2.57964 -2.59771 -0.05051 -1.12578 0.02625 2.49783 -0.02946 1.12257 -2.68903 2.55919 -2.57197 -0.10039 -1.09479 -0.00725 2.63941 0.00554 1.09309 -2.54344 2.56044 -2.63520 0.01146 -0.00141 1.10369 -2.62204 -1.09742 0.00768 2.56513 2.63350 -2.54458 0.01287 1.13152 0.02697 -2.53541 -0.02920 -1.13375 2.58706 -2.74418 2.43445 -0.12792 -0.01902 -1.11789 2.60914 1.12393 0.02505 -2.53110 -2.48711 2.69720 0.14105 1.12094 0.01301 -2.57350 0.00593 -1.10200 2.59468 -2.57525 2.60001 0.01350 0.00292 1.09748 -2.62417 -1.10409 -0.00953 2.55201 2.63483 -2.55380 0.00775 -0.00978 -1.11248 2.56911 1.09770 -0.00500 -2.60659 -2.59600 2.58448 -0.01711 -1.09286 -0.01017 2.54719 0.00759 1.09028 -2.63555 2.62512 -2.57538 -0.01802 -0.04284 3.11010 3.13691 0.00666 -0.21322 2.93312 2.93929 -0.19756 3.13046 -0.03145 -0.01583 3.10545 -3.12898 0.00808 0.01710 -3.12903 0.00447 3.13551 -3.11681 0.01423 -0.00694 3.13805 3.13924 0.00105 0.00613 3.13770 -3.12488 0.00669 -0.00491 -3.13647 3.13327 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000002 0.000548 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.964516e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 14 24 24 26 26 28 28 29 29 30 30 31 31 33 33 35 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 39 25 26 27 28 29 30 31 32 33 34 35 36 35 37 38 1.7789 1.787 1.7836 1.7887 1.7793 1.9534 1.7854 1.7745 1.7877 1.7926 1.5587 1.7347 1.7477 1.7538 1.7736 2.0017 1.7885 1.7876 1.7873 1.7898 1.7692 1.9483 1.7825 1.7906 1.7834 1.9486 1.7477 1.7819 1.8005 1.9516 1.7698 1.74 2.0178 1.7824 1.7957 1.9559 1.7828 1.9483 1.7823 1.9506 1.9549 1.9597 1.8542 1.0859 1.3357 1.082 1.4654 1.4013 1.3999 1.3855 1.0811 1.3885 1.0825 1.3929 1.0825 1.3894 1.0824 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 3 2 2 25 24 24 27 26 26 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 24 24 24 26 26 26 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 39 25 26 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 108.8046 108.6039 120.9247 107.9903 121.6646 108.1489 121.7141 108.1343 121.6563 121.6375 105.5049 104.9376 125.8961 105.4288 119.4135 105.0136 123.2153 107.3872 120.5013 126.0953 111.2331 111.0139 117.3028 108.5001 108.8945 114.6558 110.5352 126.4093 125.914 117.5349 107.9456 107.893 122.2059 107.9224 108.1657 121.4091 107.8536 122.3563 121.6069 121.1348 108.1908 108.402 121.8363 108.5487 121.51 108.0028 121.1262 107.8654 122.1724 121.3494 106.3546 107.8316 123.5033 105.6411 107.5982 123.8252 121.6023 108.0611 120.9379 121.312 112.1787 111.7116 116.2081 109.8828 110.0219 113.339 126.0204 111.3997 117.4453 125.7352 106.9168 108.1147 122.9107 108.4963 109.1999 119.4982 106.4334 121.1125 123.8854 121.6302 108.1659 108.4626 121.6647 108.4534 121.5948 107.8856 108.1611 122.0133 121.4177 121.2336 106.6754 106.1551 121.5739 107.7576 123.1165 107.9643 121.5982 107.4829 123.5242 121.0702 106.7127 106.5935 121.5891 106.2024 123.9821 108.7532 121.9125 106.0792 121.8094 122.5064 107.9446 106.3922 124.4246 108.3539 108.8887 121.7608 105.931 122.6997 119.5977 121.4758 79.7214 116.1706 126.0681 117.728 118.9598 126.4334 114.604 123.255 118.9017 117.8428 120.9528 119.5227 119.5144 121.2859 118.7014 120.0122 120.4695 119.6227 119.9051 120.1174 119.7745 120.1078 119.324 120.2864 120.3871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 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 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 2 7 8 10 11 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 25 25 24 24 27 27 26 26 30 30 26 26 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 25 26 25 26 25 26 25 26 25 26 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 39 39 39 39 39 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 -62.146 -1.4842 151.7625 1.6887 62.3505 -144.4028 149.5949 -149.7434 3.5033 64.1606 0.5222 -147.4537 0.314 -63.3244 148.6997 -147.86 148.5016 0.5257 62.2047 -0.2964 -150.6368 -1.2695 -63.7706 145.889 -149.6403 147.8586 -2.4818 -64.4794 -0.7296 147.2865 -0.357 63.3928 -148.5912 147.8949 -148.3553 -0.3392 63.6105 1.4443 -148.0323 0.2695 -61.8968 148.6267 -147.9896 149.8442 0.3676 -2.1069 63.4816 -157.4399 -64.3559 1.2327 140.3111 146.6418 -147.7696 -8.6912 1.9944 -64.209 157.2924 64.3474 -1.8559 -140.3546 -152.1649 141.6318 3.1332 -62.0959 1.4344 148.0542 -1.0878 62.4426 -150.9377 153.1952 -143.2744 3.3454 62.3043 -1.0039 -146.6713 1.0188 -62.2894 152.0432 -151.4198 145.272 -0.3955 133.7345 -44.1064 -8.1599 173.9992 -77.5895 104.5697 60.5758 -117.2651 -150.2529 31.9062 -66.3161 0.31 146.8462 -0.7601 65.866 -147.5978 146.3036 -147.0702 -0.5341 0.6008 63.7502 -147.2735 -64.0678 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0.6557 -0.0804 63.2367 -150.2334 -62.8775 0.4397 146.9696 150.8894 -145.7935 0.7364 64.8312 1.5454 -145.2689 -1.6728 -64.9586 148.2271 -157.2292 139.485 -7.3292 -1.0895 -64.0511 149.4896 64.397 1.4353 -145.024 -142.5009 154.5375 8.0782 64.2261 0.745 -147.451 0.341 -63.1401 148.6638 -147.5499 148.969 0.773 0.1661 62.8805 -150.3547 -63.2605 -0.5461 146.2187 150.9627 -146.3229 0.4419 -0.5607 -63.7412 147.1977 62.8943 -0.2862 -149.3473 -148.7409 148.0786 -0.9825 -62.6167 -0.5831 145.943 0.4345 62.4681 -151.0058 150.4087 -147.5576 -1.0316 -2.4566 178.1914 179.7325 0.3806 -12.214 168.057 168.4097 -11.3194 179.362 -1.8013 -0.9063 177.9304 -179.2772 0.4629 0.9791 -179.2808 0.2562 179.6521 -178.5806 0.8153 -0.398 179.7971 179.8653 0.0604 0.3508 179.7771 -179.0434 0.383 -0.2808 -179.7066 179.5234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1104.7616000000003 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4.54650 4.55589 4.57880 4.59529 4.60172 4.60420 4.61323 4.61879 4.63919 4.66092 4.67266 4.69197 4.70788 4.71245 4.72342 4.72423 4.73182 4.74118 4.76109 4.77118 4.78170 4.80222 4.81036 4.81534 4.82008 4.82191 4.82586 4.83079 4.84858 4.85110 4.86235 4.87103 4.87751 4.89293 4.89947 4.91496 4.93674 4.98203 5.03475 5.04237 5.06482 5.10168 5.11282 5.12747 5.15950 5.17725 5.21666 5.26422 5.26476 5.28194 5.34765 5.40499 5.40691 5.43925 5.45309 5.49958 5.52743 5.56818 5.66110 5.72347 5.76318 5.81674 5.87176 5.90280 6.02562 6.14500 6.27497 6.30553 6.83270 7.90872 7.97211 7.98129 8.02540 8.03937 8.09453 8.11585 8.12137 8.14439 8.14570 8.16102 14.77442 14.78395 14.79560 14.79798 14.80832 14.83737 14.89446 14.91850 14.97482 15.01754 15.02679 15.77889 22.86277 23.17006 23.27213 23.28384 23.36753 23.40413 23.74336 24.18850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br C H C H C C C C H C H C H H H H 0.086130 0.193347 0.271046 0.185974 -0.093137 0.040464 -0.140709 0.001478 0.005237 0.008879 -0.019439 0.077785 -0.183721 -0.039372 -0.165851 -0.161676 -0.157595 0.112186 -0.182254 -0.162705 -0.160515 -0.155513 -0.192503 -0.217173 0.077634 -0.096295 0.079957 0.025997 -0.188079 -0.130375 -0.125242 0.119422 -0.141034 0.121142 -0.124500 0.112334 0.111710 0.109910 0.097053 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5224 5.7444 2.4749 8.3439 -360.7367 -339.4169 -351.6462 6.6553 3.4730 1.4400 -10.1367 11.1830 -1.0463 6.6553 3.4730 1.4400 -243.1606 59.2295 30.8039 -42.3438 2.7878 8.6731 -71.4410 21.4269 13.7512 -15.1644 -16699.2707 -7071.5764 -6886.6757 -46.7873 43.9949 47.8661 42.6285 48.2451 65.2956 -3924.6462 -3987.0595 -2309.5975 -136.8523 25.3903 20.1331 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -28924.9965659 6.112E-10 4.94E-6 -8.9018158,5.0562682,3.8455475,2.3652105,2.426326,4.9277055 C01 [X(C8H8B12Br11)] 1.757393 1.4397964 2.369566 -0.000006053 -0.000001691 -0.000001408 0.000002445 -0.000004321 0.000010695 0.000003401 0.000009982 0.000004936 0.000005504 -0.000000639 0.000006610 -0.000001524 0.000003396 0.000012373 0.000008928 0.000004191 -0.000005576 0.000002067 -0.000014354 -0.000013917 0.000001035 0.000005429 -0.000006615 -0.000007566 -0.000004627 -0.000016620 -0.000001801 0.000010868 -0.000001340 -0.000001298 -0.000008340 -0.000000167 0.000004487 0.000000636 0.000007867 0.000001140 0.000002081 0.000000118 -0.000004975 0.000002890 -0.000011373 -0.000000598 0.000000367 -0.000001167 0.000000164 0.000000129 -0.000002997 -0.000003033 0.000000791 -0.000000103 0.000001183 -0.000002922 0.000000247 -0.000000069 0.000000170 0.000001611 0.000002571 0.000000768 0.000000809 -0.000000591 -0.000001179 -0.000000021 -0.000000259 0.000001838 -0.000000921 -0.000004770 -0.000000867 0.000000313 -0.000023308 0.000001763 -0.000001225 0.000005824 0.000000473 0.000002245 0.000009630 0.000001105 -0.000000018 -0.000000504 -0.000002976 0.000001103 0.000004078 -0.000002990 0.000002458 0.000001178 0.000000854 0.000000214 -0.000002132 -0.000000857 0.000000722 -0.000000202 0.000000051 0.000000893 0.000000780 -0.000001284 0.000000163 0.000000673 0.000000955 -0.000000186 -0.000000189 -0.000000054 0.000000099 -0.000000627 -0.000001650 0.000001252 0.000000512 -0.000000841 0.000000182 -0.000000347 -0.000000734 0.000000874 -0.000000216 -0.000000755 0.000000690 0.000004461 0.000002343 0.000007178 1104.7616000000003 AuxInfo=1/0/N:35,31,33,29,30,26,24,28,2,7,3,12,8,1,11,6,10,5,9,4,18,14,23,19,13,22,17,21,16,20,15/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,21.2/rA:39nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBr2BrBrBrBrBrC3HC3HC3C3C3C3HC3HC3HHHH/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s26;s26;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s18;/rC:.3994,-.9143,-1.0656;.9815,.1728,.2166;-.1946,1.5148,.275;-2.3456,-.1564,-.5381;-1.211,-1.5373,-.6054;-1.6591,-.8305,.9684;-.3287,.2121,1.4127;.2676,.8521,-1.2748;-1.0725,-.2032,-1.7918;-1.4338,1.3272,-.9518;-1.8019,.9318,.7466;.0474,-1.2986,.6356;1.6494,-1.9827,-2.12;.4281,3.2478,1.0595;-4.2371,-.3448,-.9653;-1.807,-3.3212,-1.1149;-2.7222,-1.7618,2.3144;.1943,.7337,3.2905;1.398,1.8633,-2.5098;-1.5039,-.4478,-3.676;-2.2477,2.8695,-1.8255;-3.0044,2.017,1.841;.8538,-2.7855,1.6253;2.4735,.4463,.5752;2.7496,1.4873,.7141;3.4372,-.4721,.6848;3.1834,-1.5159,.5544;4.8492,-.2205,.985;5.4251,1.0568,.9566;5.6746,-1.3027,1.3124;6.7639,1.2418,1.2619;4.8207,1.9075,.6744;7.0161,-1.1192,1.62;5.2468,-2.297,1.327;7.568,.1557,1.5993;7.1878,2.2372,1.2277;7.6312,-1.9731,1.873;8.614,.3031,1.8337;.4282,2.1796,2.5751; Gaussian 16 GINC-PAULA04 MR11XIBY Title AS64L-G16RevC.02 111 C1[X(C8H8B12Br11)] RB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1104.7616000000003 AuxInfo=1/0/N:35,31,33,29,30,26,24,28,2,7,3,12,8,1,11,6,10,5,9,4,18,14,23,19,13,22,17,21,16,20,15/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(22,23)(24,25)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,21.2/rA:39nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBr2BrBrBrBrBrC3HC3HC3C3C3C3HC3HC3HHHH/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s26;s26;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s18;/rC:.3994,-.9143,-1.0656;.9815,.1728,.2166;-.1946,1.5148,.275;-2.3456,-.1564,-.5381;-1.211,-1.5373,-.6054;-1.6591,-.8305,.9684;-.3287,.2121,1.4127;.2676,.8521,-1.2748;-1.0725,-.2032,-1.7918;-1.4338,1.3272,-.9518;-1.8019,.9318,.7466;.0474,-1.2986,.6356;1.6494,-1.9827,-2.12;.4281,3.2478,1.0595;-4.2371,-.3448,-.9653;-1.807,-3.3212,-1.1149;-2.7222,-1.7618,2.3144;.1943,.7337,3.2905;1.3981,1.8633,-2.5098;-1.5039,-.4478,-3.676;-2.2477,2.8695,-1.8255;-3.0044,2.017,1.841;.8538,-2.7855,1.6253;2.4735,.4463,.5752;2.7496,1.4873,.7141;3.4372,-.4721,.6848;3.1834,-1.5159,.5544;4.8492,-.2205,.985;5.4251,1.0568,.9566;5.6746,-1.3027,1.3124;6.7639,1.2418,1.2619;4.8207,1.9075,.6744;7.0161,-1.1192,1.62;5.2468,-2.297,1.327;7.568,.1557,1.5993;7.1878,2.2372,1.2277;7.6312,-1.9731,1.873;8.614,.3031,1.8337;.4282,2.1796,2.5751; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 14 24 24 26 26 28 28 29 29 30 30 31 31 33 33 35 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 39 25 26 27 28 29 30 31 32 33 34 35 36 35 37 38 1.7789 1.787 1.7836 1.7887 1.7793 1.9534 1.7854 1.7745 1.7877 1.7926 1.5587 1.7347 1.7477 1.7538 1.7736 2.0017 1.7885 1.7876 1.7873 1.7898 1.7692 1.9483 1.7825 1.7906 1.7834 1.9486 1.7477 1.7819 1.8005 1.9516 1.7698 1.74 2.0178 1.7824 1.7957 1.9559 1.7828 1.9483 1.7823 1.9506 1.9549 1.9597 1.8542 1.0859 1.3357 1.082 1.4654 1.4013 1.3999 1.3855 1.0811 1.3885 1.0825 1.3929 1.0825 1.3894 1.0824 1.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 3 2 2 25 24 24 27 26 26 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 24 24 24 26 26 26 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 39 25 26 26 27 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 108.8046 108.6039 120.9247 107.9903 121.6646 108.1489 121.7141 108.1343 121.6563 121.6375 105.5049 104.9376 125.8961 105.4288 119.4135 105.0136 123.2153 107.3872 120.5013 126.0953 111.2331 111.0139 117.3028 108.5001 108.8945 114.6558 110.5352 126.4093 125.914 117.5349 107.9456 107.893 122.2059 107.9224 108.1657 121.4091 107.8536 122.3563 121.6069 121.1348 108.1908 108.402 121.8363 108.5487 121.51 108.0028 121.1262 107.8654 122.1724 121.3494 106.3546 107.8316 123.5033 105.6411 107.5982 123.8252 121.6023 108.0611 120.9379 121.312 112.1787 111.7116 116.2081 109.8828 110.0219 113.339 126.0204 111.3997 117.4453 125.7352 106.9168 108.1147 122.9107 108.4963 109.1999 119.4982 106.4334 121.1125 123.8854 121.6302 108.1659 108.4626 121.6647 108.4534 121.5948 107.8856 108.1611 122.0133 121.4177 121.2336 106.6754 106.1551 121.5739 107.7576 123.1165 107.9643 121.5982 107.4829 123.5242 121.0702 106.7127 106.5935 121.5891 106.2024 123.9821 108.7532 121.9125 106.0792 121.8094 122.5064 107.9446 106.3922 124.4246 108.3539 108.8887 121.7608 105.931 122.6997 119.5977 121.4758 79.7214 116.1706 126.0681 117.728 118.9598 126.4334 114.604 123.255 118.9017 117.8428 120.9528 119.5227 119.5144 121.2859 118.7014 120.0122 120.4695 119.6227 119.9051 120.1174 119.7745 120.1078 119.324 120.2864 120.3871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 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 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 2 7 8 10 11 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 25 25 24 24 27 27 26 26 30 30 26 26 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 35 35 35 35 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 25 26 25 26 25 26 25 26 25 26 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 39 39 39 39 39 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 27 28 27 28 29 30 29 30 31 32 31 32 33 34 33 34 35 36 35 36 35 37 35 37 33 38 33 38 31 38 31 38 -62.146 -1.4842 151.7625 1.6887 62.3505 -144.4028 149.5949 -149.7434 3.5033 64.1606 0.5222 -147.4537 0.314 -63.3244 148.6997 -147.86 148.5016 0.5257 62.2047 -0.2964 -150.6368 -1.2695 -63.7706 145.889 -149.6403 147.8586 -2.4818 -64.4794 -0.7296 147.2865 -0.357 63.3928 -148.5912 147.8949 -148.3553 -0.3392 63.6105 1.4443 -148.0323 0.2695 -61.8968 148.6267 -147.9896 149.8442 0.3676 -2.1069 63.4816 -157.4399 -64.3559 1.2327 140.3111 146.6418 -147.7696 -8.6912 1.9944 -64.209 157.2924 64.3474 -1.8559 -140.3546 -152.1649 141.6318 3.1332 -62.0959 1.4344 148.0542 -1.0878 62.4426 -150.9377 153.1952 -143.2744 3.3454 62.3043 -1.0039 -146.6713 1.0188 -62.2894 152.0432 -151.4198 145.272 -0.3955 133.7345 -44.1064 -8.1599 173.9992 -77.5895 104.5697 60.5758 -117.2651 -150.2529 31.9062 -66.3161 0.31 146.8462 -0.7601 65.866 -147.5978 146.3036 -147.0702 -0.5341 0.6008 63.7502 -147.2735 -64.0678 -0.9184 148.0579 143.1021 -153.7485 -4.7722 64.5436 1.6721 -146.8598 -0.3061 -63.1776 148.2904 -142.7078 154.4206 5.8887 -64.3706 -0.9786 145.2012 1.1395 64.5314 -149.2887 156.6556 -139.9525 6.2273 -68.2152 -0.0775 -140.6429 140.4912 68.1887 -0.211 63.1363 -148.7202 -63.7196 -0.3723 147.7711 148.5556 -148.0971 0.0464 61.5517 -0.1395 -150.3247 -1.6706 -63.3618 146.453 -149.5184 148.7905 -1.3947 0.3061 -63.1773 148.5669 63.8339 0.3504 -147.9054 -148.2663 148.2502 -0.0055 -62.0083 0.0278 149.9987 1.2286 63.2646 -146.7645 148.9999 -148.964 1.0069 62.6001 1.2093 -147.8623 -0.8914 -62.2823 148.6462 -149.2611 149.3481 0.2765 0.6836 63.7455 -146.7375 -62.8277 0.2343 149.7512 148.93 -148.008 1.5089 63.9983 0.0324 -148.0349 -0.1091 -64.075 147.8577 -148.1617 147.8724 -0.1949 -63.9929 -0.6328 145.3128 -0.5656 62.7945 -151.26 147.8027 -148.8372 -2.8916 -64.5027 1.5027 143.1149 -1.6881 64.3172 -154.0706 146.6298 -147.3648 -5.7527 -62.7265 -0.415 151.2281 0.3174 62.6289 -145.728 146.7011 -150.9874 0.6557 -0.0804 63.2367 -150.2334 -62.8775 0.4397 146.9696 150.8894 -145.7935 0.7364 64.8312 1.5454 -145.2689 -1.6728 -64.9586 148.2271 -157.2292 139.485 -7.3292 -1.0895 -64.0511 149.4896 64.397 1.4353 -145.024 -142.5009 154.5375 8.0782 64.2261 0.745 -147.451 0.341 -63.1401 148.6638 -147.5499 148.969 0.773 0.1661 62.8805 -150.3547 -63.2605 -0.5461 146.2187 150.9627 -146.3229 0.4419 -0.5607 -63.7412 147.1977 62.8943 -0.2862 -149.3473 -148.7409 148.0786 -0.9825 -62.6167 -0.5831 145.943 0.4345 62.4681 -151.0058 150.4087 -147.5576 -1.0316 -2.4566 178.1914 179.7325 0.3806 -12.214 168.057 168.4097 -11.3194 179.362 -1.8013 -0.9063 177.9304 -179.2772 0.4629 0.9791 -179.2808 0.2562 179.6521 -178.5806 0.8153 -0.398 179.7971 179.8653 0.0604 0.3508 179.7771 -179.0434 0.383 -0.2808 -179.7066 179.5234 0.0977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00113 0.00126 0.00425 0.01035 0.01118 0.01154 0.01187 0.01224 0.01248 0.01342 0.01394 0.01411 0.01469 0.01500 0.01514 0.01595 0.01614 0.01637 0.01661 0.01676 0.01710 0.01722 0.01754 0.01766 0.01767 0.01808 0.01850 0.01883 0.01913 0.02011 0.02029 0.02044 0.02075 0.02127 0.02154 0.02231 0.02297 0.02340 0.02424 0.02464 0.02574 0.02634 0.02664 0.02734 0.02769 0.02846 0.02923 0.03667 0.03694 0.03778 0.03813 0.03868 0.03907 0.03923 0.04042 0.04241 0.04491 0.05848 0.06096 0.06221 0.06586 0.06818 0.06838 0.07098 0.07799 0.08007 0.08178 0.08451 0.09289 0.10776 0.11075 0.11464 0.11781 0.11888 0.12272 0.12706 0.13459 0.13599 0.15141 0.17151 0.17314 0.17446 0.17509 0.17626 0.17744 0.17820 0.17840 0.17848 0.17872 0.19435 0.19645 0.20013 0.22257 0.24490 0.27179 0.29009 0.33185 0.34891 0.35322 0.35553 0.35655 0.35772 0.35943 0.36695 0.41241 0.42388 0.45955 0.46455 0.51169 0.60085 0.83416 Angle between quadratic step and forces= 71.02 degrees. 1 2 0.00024001 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 3.36161 3.37695 3.37056 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0.0578011 0.0429200 0.0422694 2 -28924.9965659 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.53D-13 1.00D-09 XBig12= 6.43D+02 1.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.53D-13 1.00D-09 XBig12= 1.15D+02 2.70D+00. 117 vectors produced by pass 2 Test12= 2.53D-13 1.00D-09 XBig12= 2.31D+00 1.71D-01. 117 vectors produced by pass 3 Test12= 2.53D-13 1.00D-09 XBig12= 5.49D-02 1.87D-02. 117 vectors produced by pass 4 Test12= 2.53D-13 1.00D-09 XBig12= 5.51D-04 1.92D-03. 117 vectors produced by pass 5 Test12= 2.53D-13 1.00D-09 XBig12= 1.40D-06 7.98D-05. 93 vectors produced by pass 6 Test12= 2.53D-13 1.00D-09 XBig12= 3.70D-09 4.01D-06. 29 vectors produced by pass 7 Test12= 2.53D-13 1.00D-09 XBig12= 9.54D-12 2.84D-07. 3 vectors produced by pass 8 Test12= 2.53D-13 1.00D-09 XBig12= 5.33D-14 1.32D-08. 3 vectors produced by pass 9 Test12= 2.53D-13 1.00D-09 XBig12= 6.32D-13 6.23D-08. 3 vectors produced by pass 10 Test12= 2.53D-13 1.00D-09 XBig12= 8.65D-13 3.60D-08. 3 vectors produced by pass 11 Test12= 2.53D-13 1.00D-09 XBig12= 1.23D-12 5.20D-08. 3 vectors produced by pass 12 Test12= 2.53D-13 1.00D-09 XBig12= 5.19D-13 3.63D-08. 3 vectors produced by pass 13 Test12= 2.53D-13 1.00D-09 XBig12= 1.50D-12 5.77D-08. 3 vectors produced by pass 14 Test12= 2.53D-13 1.00D-09 XBig12= 1.58D-12 4.66D-08. 3 vectors produced by pass 15 Test12= 2.53D-13 1.00D-09 XBig12= 2.13D-13 1.79D-08. 3 vectors produced by pass 16 Test12= 2.53D-13 1.00D-09 XBig12= 4.53D-13 3.32D-08. 3 vectors produced by pass 17 Test12= 2.53D-13 1.00D-09 XBig12= 1.83D-13 1.77D-08. 3 vectors produced by pass 18 Test12= 2.53D-13 1.00D-09 XBig12= 3.91D-13 3.33D-08. 3 vectors produced by pass 19 Test12= 2.53D-13 1.00D-09 XBig12= 2.43D-13 1.98D-08. 3 vectors produced by pass 20 Test12= 2.53D-13 1.00D-09 XBig12= 2.28D-13 1.61D-08. 3 vectors produced by pass 21 Test12= 2.53D-13 1.00D-09 XBig12= 7.87D-14 1.18D-08. 3 vectors produced by pass 22 Test12= 2.53D-13 1.00D-09 XBig12= 2.33D-13 1.82D-08. 3 vectors produced by pass 23 Test12= 2.53D-13 1.00D-09 XBig12= 1.89D-13 1.88D-08. 3 vectors produced by pass 24 Test12= 2.53D-13 1.00D-09 XBig12= 1.55D-13 1.42D-08. 3 vectors produced by pass 25 Test12= 2.53D-13 1.00D-09 XBig12= 6.36D-14 1.27D-08. 3 vectors produced by pass 26 Test12= 2.53D-13 1.00D-09 XBig12= 9.00D-14 1.25D-08. 3 vectors produced by pass 27 Test12= 2.53D-13 1.00D-09 XBig12= 2.04D-13 1.82D-08. 2 vectors produced by pass 28 Test12= 2.53D-13 1.00D-09 XBig12= 4.23D-14 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 886 with 120 vectors. Isotropic polarizability for W= 0.000000 465.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.27416 1.27666 1.28168 1.29660 1.30011 1.30249 1.30771 1.31225 1.32432 1.34545 1.35530 1.36034 1.36498 1.36777 1.36948 1.38093 1.38399 1.38572 1.39263 1.39440 1.40009 1.40266 1.40981 1.41244 1.41708 1.42233 1.43031 1.43322 1.43880 1.44395 1.44839 1.45411 1.45721 1.46324 1.46589 1.46719 1.47421 1.47852 1.48602 1.49162 1.49309 1.49599 1.49900 1.50205 1.50669 1.50937 1.51595 1.52004 1.52900 1.53048 1.53205 1.53514 1.53859 1.54306 1.54416 1.54886 1.55085 1.55422 1.55529 1.55736 1.55981 1.56095 1.56304 1.56410 1.56976 1.57075 1.57765 1.57845 1.58226 1.58447 1.58602 1.58868 1.58894 1.59188 1.59463 1.59509 1.59844 1.59988 1.60245 1.60439 1.60760 1.61296 1.61725 1.61791 1.62037 1.62376 1.63052 1.63235 1.63318 1.63555 1.63841 1.64124 1.64391 1.64633 1.64782 1.64989 1.65077 1.65202 1.65447 1.65683 1.65686 1.65931 1.66229 1.66290 1.66443 1.66571 1.66779 1.67198 1.67700 1.68262 1.68281 1.68700 1.68891 1.69464 1.69734 1.69911 1.70100 1.70327 1.70526 1.70781 1.71316 1.71707 1.71984 1.72261 1.72746 1.73161 1.73540 1.73732 1.74631 1.74726 1.75419 1.76029 1.76705 1.77205 1.77669 1.78255 1.78607 1.78649 1.79011 1.79511 1.79576 1.79805 1.80195 1.80433 1.80551 1.80993 1.81136 1.81328 1.81586 1.82112 1.82746 1.83049 1.83274 1.83474 1.83760 1.84101 1.84497 1.84768 1.85123 1.85337 1.85602 1.86138 1.86211 1.86662 1.86749 1.86879 1.87214 1.87257 1.87613 1.87913 1.88115 1.88245 1.88522 1.89031 1.89115 1.89573 1.89660 1.90153 1.90469 1.90855 1.91185 1.91368 1.92454 1.92964 1.93131 1.93838 1.94215 1.94645 1.94833 1.95069 1.95867 1.96587 1.97043 1.97781 1.97872 1.98259 1.98595 1.99101 1.99774 2.00296 2.00996 2.01154 2.01750 2.02812 2.03652 2.03879 2.04399 2.04593 2.05527 2.05763 2.06390 2.06665 2.06922 2.06988 2.07376 2.07745 2.07807 2.08151 2.08396 2.08626 2.09057 2.09335 2.09603 2.09818 2.09996 2.10406 2.10735 2.11344 2.11535 2.12208 2.12930 2.13196 2.14657 2.15041 2.15623 2.16239 2.16559 2.17783 2.18200 2.18928 2.19091 2.19303 2.19776 2.20273 2.21668 2.22425 2.22557 2.22910 2.23443 2.24236 2.24822 2.25159 2.25530 2.26102 2.26663 2.27969 2.29121 2.30255 2.31951 2.32904 2.33147 2.33780 2.33925 2.34738 2.35021 2.35463 2.36297 2.36478 2.36779 2.37658 2.39037 2.39631 2.40019 2.40354 2.41106 2.41317 2.41640 2.41941 2.42246 2.42508 2.42807 2.43909 2.44344 2.44609 2.45339 2.45551 2.46374 2.46574 2.47031 2.47597 2.48212 2.48648 2.49242 2.49641 2.50255 2.50919 2.51322 2.51880 2.54216 2.55315 2.55640 2.56400 2.56634 2.56950 2.57600 2.58238 2.58352 2.58757 2.59647 2.60947 2.61873 2.64883 2.66355 2.67475 2.67565 2.68322 2.69383 2.69848 2.70616 2.71282 2.72046 2.73082 2.73558 2.75395 2.76671 2.77103 2.78358 2.78474 2.79193 2.81263 2.81784 2.82544 2.82872 2.83840 2.84123 2.84434 2.84636 2.85523 2.85866 2.86268 2.87183 2.87631 2.87909 2.88400 2.88483 2.88730 2.88970 2.89508 2.89711 2.89967 2.90681 2.91445 2.91642 2.91975 2.92335 2.92671 2.93227 2.93314 2.94186 2.94251 2.95506 2.95851 2.97444 2.97568 2.98332 2.99434 3.00356 3.00757 3.01505 3.01744 3.02206 3.02746 3.03540 3.04179 3.04655 3.06000 3.06392 3.06615 3.06734 3.07038 3.07598 3.07805 3.08094 3.08155 3.08624 3.09679 3.10113 3.10514 3.10746 3.11316 3.11453 3.11985 3.13050 3.13464 3.14064 3.14118 3.14370 3.15147 3.15714 3.16243 3.16485 3.17435 3.17608 3.18657 3.19296 3.20297 3.21078 3.21606 3.22379 3.22626 3.23058 3.23464 3.24174 3.25023 3.25496 3.26437 3.26623 3.27925 3.28876 3.29695 3.30576 3.31475 3.32032 3.33436 3.34683 3.35435 3.35749 3.36220 3.36690 3.37234 3.37948 3.38308 3.38953 3.39275 3.40137 3.41051 3.41888 3.42332 3.42982 3.43465 3.44424 3.44521 3.45284 3.45825 3.45937 3.46484 3.47282 3.47438 3.47919 3.48301 3.49090 3.49633 3.50113 3.50653 3.51054 3.52260 3.53609 3.54225 3.54680 3.55021 3.55415 3.55913 3.56876 3.57604 3.57985 3.58719 3.59645 3.60244 3.60932 3.61908 3.62310 3.62538 3.62881 3.64471 3.64968 3.65783 3.67094 3.67982 3.68435 3.68993 3.71400 3.72145 3.73410 3.74727 3.75433 3.76632 3.76835 3.78831 3.80676 3.81108 3.81284 3.82597 3.82928 3.83502 3.84068 3.84258 3.84583 3.85464 3.85928 3.87023 3.87773 3.88655 3.89090 3.89937 3.90121 3.91443 3.91951 3.92677 3.94444 3.96335 3.98041 3.98727 3.98818 4.00198 4.01065 4.02101 4.04805 4.05475 4.07242 4.08978 4.11050 4.11418 4.13000 4.14591 4.16331 4.18192 4.19047 4.21292 4.22057 4.22714 4.23135 4.24106 4.24589 4.25145 4.25500 4.25979 4.26282 4.26292 4.26606 4.27060 4.27299 4.27893 4.28276 4.28437 4.28690 4.29186 4.30087 4.30519 4.30641 4.31246 4.31344 4.32183 4.32439 4.33016 4.33519 4.33794 4.34155 4.34268 4.35065 4.35946 4.36175 4.37889 4.38982 4.39177 4.39645 4.41171 4.41900 4.42511 4.43063 4.43862 4.44357 4.45847 4.46265 4.47192 4.48680 4.49384 4.49757 4.50284 4.50743 4.51344 4.52528 4.53061 4.54650 4.55589 4.57880 4.59529 4.60172 4.60420 4.61323 4.61879 4.63919 4.66092 4.67266 4.69197 4.70788 4.71245 4.72342 4.72423 4.73182 4.74118 4.76109 4.77118 4.78170 4.80222 4.81036 4.81534 4.82008 4.82191 4.82586 4.83079 4.84858 4.85110 4.86235 4.87103 4.87751 4.89293 4.89947 4.91496 4.93674 4.98203 5.03475 5.04237 5.06482 5.10168 5.11282 5.12747 5.15950 5.17725 5.21666 5.26422 5.26476 5.28194 5.34765 5.40499 5.40691 5.43925 5.45309 5.49958 5.52743 5.56818 5.66110 5.72347 5.76318 5.81674 5.87176 5.90280 6.02562 6.14500 6.27497 6.30553 6.83270 7.90872 7.97211 7.98129 8.02540 8.03937 8.09453 8.11585 8.12137 8.14439 8.14570 8.16102 14.77442 14.78395 14.79560 14.79798 14.80832 14.83737 14.89446 14.91850 14.97482 15.01754 15.02679 15.77889 22.86277 23.17006 23.27213 23.28384 23.36753 23.40413 23.74336 24.18850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br C H C H C C C C H C H C H H H H 0.086130 0.193347 0.271046 0.185975 -0.093137 0.040464 -0.140709 0.001478 0.005237 0.008878 -0.019439 0.077785 -0.183721 -0.039372 -0.165851 -0.161676 -0.157595 0.112186 -0.182254 -0.162705 -0.160515 -0.155513 -0.192503 -0.217173 0.077634 -0.096295 0.079957 0.025997 -0.188078 -0.130375 -0.125242 0.119422 -0.141034 0.121142 -0.124500 0.112334 0.111710 0.109910 0.097053 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 28 29 30 31 33 35 B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br C C C C C C C C 0.086130 0.193347 0.271046 0.185975 -0.093137 0.040464 -0.140709 0.001478 0.005237 0.008878 -0.019439 0.077785 -0.183721 -0.039372 -0.165851 -0.161676 -0.157595 0.209238 -0.182254 -0.162705 -0.160515 -0.155513 -0.192503 -0.139539 -0.016338 0.025997 -0.068657 -0.009233 -0.012908 -0.029324 -0.014589 -1.00000 558.884 -2.932 421.458 2.562 -17.204 415.067 851.731 -14.606 771.015 12.361 -49.678 774.131 -2.9392 -0.5733 -0.0057 -0.0022 0.0052 2.4200 16.0777 19.7271 30.1620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0775 19.7260 30.1617 65.8426 68.9507 71.2709 72.5872 74.5894 75.4723 76.2620 79.3473 81.7378 83.2394 84.2082 85.1023 86.3275 87.7525 90.2090 92.9149 98.9463 101.5447 105.5403 139.5230 143.6474 159.1171 184.5013 188.2536 191.6276 193.6339 194.1117 195.3395 204.0422 206.0110 209.3902 272.0563 348.8938 399.3301 406.2882 407.0610 415.4527 420.8222 440.7834 462.6444 508.7391 533.3090 544.2659 571.2550 573.7988 579.0450 582.1633 585.8469 605.3777 638.3921 648.0938 668.8535 673.4165 683.7541 703.7131 705.9780 726.0696 727.4474 731.2094 733.3674 744.9635 754.1387 773.1832 778.0598 781.1039 812.6253 853.5262 861.4149 868.4444 885.3121 891.0950 911.8084 933.2581 939.1375 944.3217 946.1010 947.5219 964.9065 977.1486 983.2866 984.2074 986.0378 1004.3194 1020.4802 1024.5547 1053.5341 1103.4718 1135.8116 1180.7614 1190.8176 1204.8013 1244.2047 1287.4434 1340.1960 1360.3161 1384.3912 1485.8422 1533.6451 1618.0770 1644.1819 1689.0267 3122.1024 3157.7445 3165.6931 3175.2997 3178.4054 3185.9638 3192.5963 3.9000 8.5911 7.1920 7.6133 57.7957 45.9045 44.9487 62.6613 64.0979 59.9455 33.3669 41.2483 37.7890 61.3346 78.2457 71.5351 68.0530 31.4551 12.8999 42.8083 30.5836 22.3130 7.6297 9.3410 7.8421 2.8750 39.6621 54.2026 51.8587 47.8642 14.4951 52.1866 66.3348 64.1703 4.7767 6.6595 10.4300 8.5320 9.8287 3.0059 7.7561 8.7118 6.6629 3.4331 2.0834 7.8499 10.4805 7.1008 9.9325 9.0170 7.3916 1.1192 6.3917 6.4447 10.6286 10.3649 8.9269 2.3809 3.1190 8.6648 4.3733 8.7016 10.7652 9.0594 3.5014 3.5035 10.4378 9.2014 9.8389 1.3605 4.2499 1.9295 8.5348 6.0200 10.2738 2.3940 3.3339 9.7338 9.8551 7.1524 9.2884 10.6019 1.4403 7.5603 1.2493 5.4739 1.2801 3.7244 2.1767 1.6447 4.9709 1.1104 1.1053 1.1486 2.2877 1.9217 2.2455 1.7537 1.2827 2.2343 2.1983 5.2314 5.4354 5.8335 1.0852 1.0844 1.0875 1.0904 1.0889 1.0940 1.0951 0.0006 0.0020 0.0039 0.0194 0.1619 0.1374 0.1395 0.2054 0.2151 0.2054 0.1238 0.1624 0.1543 0.2563 0.3339 0.3141 0.3088 0.1508 0.0656 0.2469 0.1858 0.1464 0.0875 0.1136 0.1170 0.0577 0.8282 1.1727 1.1456 1.0626 0.3259 1.2801 1.6587 1.6577 0.2083 0.4776 0.9799 0.8298 0.9595 0.3057 0.8093 0.9973 0.8403 0.5235 0.3491 1.3700 2.0151 1.3774 1.9622 1.8005 1.4947 0.2417 1.5348 1.5949 2.8015 2.7694 2.4590 0.6947 0.9159 2.6913 1.3635 2.7412 3.4113 2.9622 1.1733 1.2340 3.7229 3.3077 3.8280 0.5839 1.8580 0.8574 3.9413 2.8164 5.0326 1.2285 1.7325 5.1141 5.1974 3.7834 5.0952 5.9642 0.8205 4.3148 0.7157 3.2531 0.7854 2.3035 1.4235 1.1800 3.7783 0.9121 0.9234 0.9823 2.0866 1.8767 2.3763 1.9120 1.4484 2.9063 3.0464 8.0699 8.6572 9.8051 6.2323 6.3706 6.4210 6.4774 6.4810 6.5424 6.5766 0.0006 0.0730 0.0171 0.1763 0.1064 0.3489 0.1457 0.0436 0.5560 1.5788 0.3360 0.2287 0.6930 0.2565 0.0094 0.1574 0.0957 0.0737 0.2022 2.1942 0.9802 0.1119 13.0357 47.2001 1.5383 2.8783 12.6549 2.2792 0.5077 4.4784 0.7284 1.5608 0.0231 0.7417 0.6702 4.6684 6.8933 12.9976 15.3323 0.9673 7.5657 31.5603 16.5492 0.3100 700.3466 0.4377 0.2979 5.4843 3.6766 3.2736 27.1850 13.0421 0.0646 6.9807 0.6450 1.3545 13.3351 86.5247 122.3771 3.1138 16.2529 12.7798 1.2233 7.8881 34.9903 15.8539 0.6005 0.6548 13.9803 0.7529 4.1001 2.2656 5.6376 35.9920 1.2614 0.5336 2.5970 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0.205420 37 0.117038e+01 0.068328 0.157331 38 0.116383e+01 0.065891 0.151720 39 0.116313e+01 0.065627 0.151111 40 0.115564e+01 0.062824 0.144658 41 0.115106e+01 0.061098 0.140684 42 0.113531e+01 0.055115 0.126907 43 0.112014e+01 0.049271 0.113451 44 0.109393e+01 0.038988 0.089774 45 0.108256e+01 0.034451 0.079327 46 0.107797e+01 0.032609 0.075084 47 0.106781e+01 0.028493 0.065607 48 0.106692e+01 0.028134 0.064780 49 0.106514e+01 0.027408 0.063109 50 0.106411e+01 0.026985 0.062136 51 0.106291e+01 0.026495 0.061007 52 0.105693e+01 0.024045 0.055365 0.100000e+01 0.000000 0.000000 0.144235e+10 9.159070 21.089539 0.847534e+08 7.928157 18.255256 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5224 5.7444 2.4749 8.3439 -360.7367 -339.4169 -351.6462 6.6553 3.4730 1.4400 -10.1368 11.1830 -1.0463 6.6553 3.4730 1.4400 -243.1606 59.2295 30.8039 -42.3438 2.7878 8.6731 -71.4410 21.4269 13.7512 -15.1644 -16699.2711 -7071.5764 -6886.6757 -46.7872 43.9949 47.8661 42.6285 48.2451 65.2956 -3924.6462 -3987.0595 -2309.5975 -136.8523 25.3903 20.1331 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