Gaussian 16 GINC-POLARIS04 MY119NOKO Title ES64L-G16RevC.02 10-Jan-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 216 216 1417 (5D, 7F) def2TZVPP 123 123 C1[X(C8H8B12I11O3S)] C1[X(C8H8B12I11O3S)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1701.8299699999998 -1 1 AuxInfo=1/0/N:29,30,31,33,25,24,28,35,2,12,1,7,5,6,4,9,11,10,8,3,23,13,18,16,17,15,20,22,21,19,14,41,39,40,38,43/E:(1,2)(3,4)(11,12)(13,14)(16,17)(19,20)(22,23)(24,25)(27,28)(30,31)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,30.2,31.2,33.1,34.1,36.2/rA:43B6B6B6B6B6B6B6B6B6B6B6B6II2IIIII2IIIIC3C3HHC3C3C3C3HC3HC3HHSO1O1OHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s25;s24;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;s38;s41;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/my119noko/6651009/Gau-3581688.inp" -scrdir="/work/users/my119noko/6651009/" Mem=85GB CPU=0-63 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/B12I11_C8H7SO3_C_H.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 H43 and B3 Dist= 3.88D+00. Add virtual bond connecting atoms H43 and B8 Dist= 3.91D+00. Add virtual bond connecting atoms H43 and I14 Dist= 3.81D+00. Add virtual bond connecting atoms H43 and I19 Dist= 3.84D+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 R59 R60 R61 R62 R63 R64 R65 1 1 1 1 1 1 2 2 2 2 2 3 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 8 9 9 10 10 11 12 14 19 24 24 25 25 28 28 29 29 30 30 31 31 33 33 35 38 38 38 41 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 43 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 43 10 20 11 21 22 23 43 43 25 27 26 28 29 30 31 32 33 34 35 36 35 37 38 39 40 41 42 1.7919 1.7739 1.773 1.7738 1.7728 2.1859 1.7865 1.7876 1.7837 1.7847 1.5614 1.7733 1.7776 1.7826 1.781 2.1844 2.0544 1.7826 1.7847 1.7828 1.7847 1.7829 2.1767 1.7818 1.7851 1.7827 2.1765 1.7824 1.7837 1.7796 2.1766 1.7806 1.7773 2.185 1.7831 1.7799 2.181 2.0694 1.782 2.1762 1.7837 2.1764 2.1771 2.1816 2.0178 2.0333 1.3368 1.0852 1.0811 1.4561 1.4077 1.4042 1.3789 1.0801 1.3834 1.0817 1.3978 1.0805 1.3928 1.0802 1.7494 1.4388 1.4313 1.6251 0.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 2 7 7 7 7 8 8 10 10 11 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 1 2 2 2 2 3 3 9 9 10 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 2 2 25 24 24 26 25 25 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 35 35 35 39 39 40 38 3 8 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 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 38 38 38 38 38 38 41 43 43 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 43 8 10 14 43 11 14 14 43 14 43 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 43 9 10 19 43 9 19 19 43 19 43 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 25 27 27 26 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 39 40 41 40 41 41 42 19 14 108.9022 108.8819 120.2988 108.6261 121.9067 107.9597 121.3428 108.6147 121.894 121.3711 106.8538 106.812 118.1691 107.0199 126.0167 107.0498 125.5695 106.9725 121.1707 120.4934 108.4989 108.6445 121.5672 92.9328 107.9421 108.1803 122.078 149.0949 107.9996 121.6457 121.0929 94.2121 121.4548 150.2416 107.9788 107.9931 121.6794 107.9801 107.9193 121.7711 107.9975 121.6885 121.7902 121.7351 107.6687 107.7452 121.7643 107.8016 122.0808 108.0066 121.785 107.6731 121.9088 121.6955 107.846 107.8451 121.9394 108.0204 107.9951 121.5772 121.7536 107.7615 121.9404 121.6889 108.5126 108.613 121.5906 108.2037 107.9257 122.11 121.0563 107.9974 121.4654 121.624 108.0695 107.8639 121.2912 149.3839 108.8359 108.7502 119.233 92.5141 108.1926 121.0987 122.9442 150.042 122.981 93.7795 107.666 107.7374 121.7843 107.8079 122.0653 107.6836 107.9902 121.9142 121.6951 121.7816 107.8506 108.019 121.7494 107.8614 121.9317 107.779 121.6845 107.998 121.5871 121.9236 108.0014 107.8035 121.8434 108.0003 121.6593 108.0095 121.7294 107.8049 121.834 121.7447 107.893 108.0985 121.2756 108.8323 108.7678 119.2377 108.2066 122.9359 122.9651 121.0835 127.2245 114.5232 118.2409 119.4116 125.8373 114.7297 123.5195 118.8027 117.6775 121.3096 119.4065 119.2836 121.6935 118.5261 119.7788 119.5883 120.6864 119.7241 119.1984 121.0357 119.7635 120.5138 119.7118 119.7343 109.4856 111.0885 103.2601 120.9811 106.9662 103.3077 108.3356 115.2741 115.9334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A162 A163 14 14 43 43 19 19 2 2 -1 -2 180.0355 estimate D2E/DX2|estimate D2E/DX2 180.2293 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 5 12 12 12 12 13 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 1 12 12 12 12 24 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 7 12 12 12 12 24 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 43 43 43 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 43 43 43 2 2 2 8 8 8 14 14 14 43 43 43 2 7 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 43 43 43 1 1 1 2 2 2 19 19 19 43 43 43 1 2 9 10 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 27 27 24 24 26 26 25 25 30 30 25 25 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 31 31 31 33 33 33 35 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 25 25 25 25 28 28 28 28 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 38 38 38 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 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 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 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 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 43 43 43 43 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 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 43 43 43 43 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 25 25 25 25 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 38 38 38 38 38 38 41 41 41 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 43 3 10 19 43 3 10 19 43 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 43 10 11 14 43 10 11 14 43 6 11 18 6 11 18 6 11 18 9 10 19 43 9 10 19 43 9 10 19 43 5 6 23 5 6 23 5 6 23 25 27 25 27 25 27 25 27 25 27 6 12 18 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 9 21 4 6 22 4 6 22 4 6 22 4 6 22 19 19 19 19 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 5 20 4 11 21 4 11 21 4 11 21 4 11 21 14 14 14 14 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 26 28 26 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 39 40 41 39 40 41 42 42 42 -63.3143 -0.8715 147.4604 0.9417 63.3845 -148.2836 148.7847 -148.7725 -0.4407 63.9855 0.5677 -147.4934 0.191 -63.2268 148.7121 -148.7293 147.853 -0.2081 63.2597 -0.3149 -150.2186 132.5765 -0.6652 -64.2397 145.8565 68.6517 -147.6116 148.8138 -1.09 -78.2948 -64.0245 -0.6157 147.4576 -0.1922 63.2166 -148.7101 148.7447 -147.8465 0.2268 64.2607 0.6716 -145.8435 0.3261 -63.2629 150.2219 -148.804 147.6069 1.0917 -0.909 62.8363 -148.5496 -96.3426 -63.3249 0.4203 149.0345 -158.7586 145.1969 -151.0578 -2.4436 49.7633 0.8437 -62.9083 148.4722 63.2854 -0.4666 -149.0862 -144.477 151.771 3.1515 -63.2086 0.5739 148.6493 95.4259 -0.505 63.2774 -148.6472 158.1295 143.0755 -153.1421 -5.0667 -58.29 63.2569 -0.5352 -148.6154 0.505 -63.287 148.6328 -143.3722 152.8358 4.7556 179.8775 -1.3792 37.136 -144.1206 -38.2813 140.4621 110.3546 -70.902 -110.8674 67.8759 -63.4408 0.0102 148.618 0.0089 63.4598 -147.9324 147.9317 -148.6174 -0.0096 -134.3481 -70.8971 77.7107 0.4048 63.7225 -146.1938 -63.1584 0.1593 150.243 149.1957 -147.4867 2.597 63.9286 0.543 -147.5629 0.0512 -63.3345 148.5597 -148.2485 148.3659 0.26 158.4447 95.059 -53.0468 -63.6005 -0.149 148.0268 0.0233 63.4748 -148.3494 147.7433 -148.8051 -0.6294 70.7399 134.1915 -77.6328 53.4193 81.6819 -55.385 -83.8499 0.0062 63.1162 -148.3939 -63.4187 -0.3086 148.1812 148.3366 -148.5533 -0.0635 63.4419 0.2153 -148.1056 0.0969 -63.1298 148.5494 -148.2807 148.4926 0.1718 -0.0152 -63.1301 148.3952 63.4091 0.2942 -148.1804 -148.3241 148.561 0.0863 -63.433 -0.1994 148.1279 -0.0915 63.1422 -148.5305 148.2788 -148.4875 -0.1602 63.331 0.1958 -148.2263 -0.1968 -63.3319 148.246 -148.4457 148.4192 -0.0029 -0.0376 63.3062 -148.2006 -63.195 0.1488 148.642 148.0155 -148.6407 -0.1475 63.2641 -0.0009 -148.7173 -0.0001 -63.2652 148.0184 -147.993 148.7419 0.0255 -63.6033 0.3049 149.6945 -0.3152 63.593 -147.0174 147.7603 -148.3315 1.0581 -63.888 -0.0655 148.2783 -0.5066 63.3159 -148.3404 147.5888 -148.5887 -0.245 -63.6478 -0.2399 148.1326 -0.183 63.225 -148.4026 147.9972 -148.5948 -0.2224 -0.333 63.7544 -149.6061 -63.6396 0.4478 147.0873 148.0836 -147.829 -1.1895 63.6358 0.1851 -148.0086 -0.0073 -63.458 148.3483 -147.6979 148.8514 0.6577 -0.4214 -63.7639 146.1705 63.1582 -0.1842 -150.2498 -149.2129 147.4447 -2.6209 63.5968 0.3156 -147.7876 -0.2805 -63.5617 148.335 -149.691 147.0277 -1.0755 -69.6126 -132.8938 79.003 0.3163 63.6288 -148.1054 -63.7771 -0.4646 147.8012 149.597 -147.0905 1.1753 -157.7251 -94.4125 53.8532 -82.8506 -56.1719 80.1594 52.8152 0.0449 -63.3066 148.213 63.2042 -0.1473 -148.6278 -148.0294 148.6191 0.1387 -63.2344 0.1709 148.399 0.2393 63.6446 -148.1273 148.5917 -148.003 0.225 -0.2595 177.9664 -178.9617 -0.7358 7.0726 -172.7269 -174.6288 5.5717 -178.4864 1.7243 1.3153 -178.4741 178.3343 -1.2013 -1.4769 178.9874 -0.2159 -179.803 179.5737 -0.0134 0.5283 179.9551 -179.9418 -0.515 -0.7833 176.9073 178.8079 -3.5016 0.6289 -177.0611 -178.8053 3.5047 169.5455 33.3525 -76.7889 -12.7458 -148.9388 100.9198 -70.5673 44.9127 173.6089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1645 A 1417 A 2577 1645 9102.2952700929 43 1.00e+00 60 F Berny optimization. local minimum Step number 19 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00176 0.00680 0.00913 0.01246 0.01283 0.01427 0.01690 0.01711 0.01839 0.02027 0.02145 0.02150 0.02175 0.02206 0.02221 0.02226 0.02256 0.02273 0.02586 0.02994 0.03078 0.03205 0.03308 0.03463 0.03561 0.03606 0.03687 0.03727 0.03891 0.03992 0.04059 0.04194 0.04272 0.04324 0.04366 0.04472 0.04479 0.04547 0.04609 0.04710 0.04761 0.04826 0.04905 0.05054 0.05243 0.05276 0.05398 0.05794 0.05827 0.06051 0.07117 0.07169 0.09627 0.09728 0.09913 0.10229 0.10245 0.10566 0.10699 0.10796 0.11314 0.11457 0.11486 0.11521 0.11598 0.11667 0.11673 0.11677 0.11708 0.11766 0.11844 0.11972 0.12714 0.12758 0.13176 0.13259 0.13445 0.13598 0.14305 0.14432 0.14574 0.14747 0.14813 0.14935 0.15169 0.15992 0.15998 0.15999 0.16001 0.16010 0.16062 0.16229 0.20571 0.21821 0.21997 0.22303 0.22921 0.23603 0.24660 0.25005 0.25134 0.26730 0.27854 0.31892 0.35385 0.35786 0.35893 0.35934 0.35992 0.36006 0.37670 0.41680 0.42450 0.45489 0.45772 0.47115 0.47292 0.49014 0.54262 0.57984 1.01013 1.04876 -4.31349884e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 3.39376 3.35557 3.30003 3.37846 3.35817 4.11308 3.36636 3.38035 3.36274 3.36593 2.94872 3.30805 3.30303 3.36059 3.31915 4.16433 4.96384 3.38081 3.38216 3.37634 3.35726 3.37919 4.09001 3.38047 3.37393 3.38014 4.08942 3.37181 3.37364 3.37464 4.09018 3.39077 3.36661 4.11088 3.31853 3.34685 4.16593 4.94670 3.37010 4.09649 3.37125 4.10272 4.09730 4.09743 3.68647 3.58838 2.52408 2.05057 2.04413 2.76199 2.65438 2.64740 2.60838 2.04135 2.61793 2.04445 2.63683 2.04140 2.62644 2.04082 3.32396 2.71534 2.70023 3.05617 1.82620 1.89879 1.90528 2.08790 1.86838 2.15819 1.86730 2.10589 1.89444 2.11491 2.14818 1.84141 1.86752 2.06696 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0.00045 3.39374 3.35555 3.29998 3.37850 3.35817 4.11309 3.36648 3.38032 3.36273 3.36594 2.94871 3.30805 3.30323 3.36073 3.31917 4.16425 4.96421 3.38079 3.38216 3.37637 3.35717 3.37923 4.09001 3.38054 3.37390 3.38011 4.08943 3.37180 3.37358 3.37461 4.09020 3.39081 3.36665 4.11086 3.31850 3.34692 4.16594 4.94662 3.37003 4.09650 3.37122 4.10276 4.09730 4.09744 3.68732 3.58770 2.52408 2.05058 2.04413 2.76199 2.65439 2.64740 2.60838 2.04135 2.61794 2.04445 2.63683 2.04140 2.62643 2.04082 3.32396 2.71534 2.70024 3.05613 1.82620 1.89878 1.90528 2.08791 1.86836 2.15819 1.86730 2.10588 1.89443 2.11490 2.14820 1.84146 1.86755 2.06698 1.84507 2.19756 1.84307 2.21149 1.83930 2.10933 2.14141 1.92985 1.93584 2.06987 1.65720 1.89654 1.92570 2.17897 2.59120 1.89667 2.03964 2.06464 1.68520 2.16751 2.61550 1.88407 1.88332 2.13332 1.88305 1.88310 2.13484 1.88592 2.12069 2.11407 2.12201 1.88643 1.88005 2.11746 1.88533 2.12895 1.88471 2.13396 1.88731 2.11813 2.12387 1.89069 1.88701 2.12535 1.88550 1.88572 2.12929 2.11710 1.88802 2.11911 2.12384 1.89267 1.89967 2.11573 1.86320 1.86802 2.12365 2.13579 1.88423 2.10675 2.14951 1.90537 1.92625 2.15934 2.59345 1.94409 1.93743 2.03080 1.66362 1.90913 2.02775 2.18711 2.61239 2.09281 1.69420 1.87890 1.88362 2.11825 1.86304 2.15584 1.85353 1.88165 2.15810 2.11447 2.11179 1.86196 1.86410 2.12800 1.85940 2.15421 1.85748 2.12753 1.89180 2.12748 2.13659 1.86975 1.85804 2.11425 1.88412 2.14798 1.88088 2.15581 1.88665 2.11965 2.11008 1.88139 1.88748 2.11454 1.90014 1.89743 2.07438 1.88777 2.15013 2.15230 2.11242 2.22809 1.99476 2.06023 2.08469 2.20303 1.99504 2.15162 2.07138 2.06017 2.11403 2.08982 2.07932 2.12052 2.07451 2.08815 2.08526 2.10739 2.09050 2.07845 2.11306 2.09159 2.10786 2.08570 2.08955 1.90451 1.91742 1.79938 2.12460 1.86963 1.81824 1.89563 1.65215 1.64262 2.67424 2.89738 -1.09209 -0.02034 2.61863 0.02464 1.09639 -2.54781 2.57117 -2.64027 -0.00129 1.12089 0.01390 -2.57380 0.00921 -1.09778 2.59770 -2.56802 2.60818 0.02048 1.11355 -0.01995 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-2.58311 2.51838 -2.66375 -0.07470 1.45181 2.55287 -1.14126 0.96313 1.61705 -0.98128 -1.64834 0.00464 1.10859 -2.57945 -1.10309 0.00086 2.59600 2.58501 -2.59423 0.00091 1.10529 -0.00102 -2.59309 -0.00228 -1.10860 2.58252 -2.58345 2.59342 0.00135 0.00139 -1.08227 2.61935 1.10575 0.02209 -2.55948 -2.59839 2.60113 0.01957 -1.09585 -0.01642 2.58268 0.01040 1.08984 -2.59424 2.59956 -2.60419 -0.00509 1.08544 -0.00104 -2.61779 -0.01986 -1.10634 2.56009 -2.59839 2.59831 -0.01844 -0.00199 1.11207 -2.58435 -1.11315 0.00091 2.58768 2.57934 -2.58979 -0.00302 1.09768 -0.00324 -2.61652 -0.00780 -1.10872 2.56119 -2.58881 2.59346 -0.01982 -1.11629 -0.00035 2.61154 -0.00895 1.10698 -2.56431 2.56984 -2.59741 0.01449 -1.11889 -0.00689 2.56144 -0.01069 1.10131 -2.61354 2.57635 -2.59484 -0.02650 -1.10472 0.00176 2.60593 0.00413 1.11061 -2.56841 2.58782 -2.58889 0.01528 0.00025 1.12078 -2.60818 -1.10843 0.01210 2.56633 2.59288 -2.56977 -0.01554 1.10793 0.00722 -2.54827 0.00082 -1.09989 2.62781 -2.60767 2.57480 0.01931 0.01077 -1.09245 2.56520 1.10293 -0.00029 -2.62582 -2.58778 2.59219 -0.03335 1.12115 0.02216 -2.56434 -0.01612 -1.11511 2.58158 -2.55260 2.63160 0.04510 -1.49851 -2.59750 1.09918 0.02276 1.12525 -2.58654 -1.12852 -0.02603 2.54536 2.70580 -2.47490 0.09650 -2.84754 -1.74505 0.82634 -1.69178 -1.00771 1.64885 0.94675 -0.00741 -1.09433 2.55809 1.09127 0.00434 -2.62642 -2.56186 2.63440 0.00364 -1.09169 0.01116 2.57047 -0.00378 1.09907 -2.62479 2.62376 -2.55657 0.00274 0.02077 3.12933 -3.10401 0.00455 0.08958 -3.05733 -3.08358 0.05270 -3.13897 0.00681 0.00791 -3.12950 3.13507 -0.00212 -0.01156 3.13444 0.00195 -3.13038 3.13938 0.00705 0.00521 3.13293 -3.14082 -0.01310 -0.00861 3.11997 3.12381 -0.03080 0.00507 -3.12349 -3.12283 0.03180 2.93990 0.56952 -1.36035 -0.21457 -2.58494 1.76837 -1.44315 0.56503 2.83741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001535 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.156747e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 1 1 1 2 2 2 2 2 3 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 8 9 9 10 10 11 12 14 19 24 24 25 25 28 28 29 29 30 30 31 31 33 33 35 38 38 38 41 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 43 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 43 10 20 11 21 22 23 43 43 25 27 26 28 29 30 31 32 33 34 35 36 35 37 38 39 40 41 42 1.7959 1.7757 1.7463 1.7878 1.7771 2.1766 1.7814 1.7888 1.7795 1.7812 1.5604 1.7505 1.7479 1.7783 1.7564 2.2037 2.6268 1.789 1.7898 1.7867 1.7766 1.7882 2.1643 1.7889 1.7854 1.7887 2.164 1.7843 1.7853 1.7858 2.1644 1.7943 1.7815 2.1754 1.7561 1.7711 2.2045 2.6177 1.7834 2.1678 1.784 2.1711 2.1682 2.1683 1.9508 1.8989 1.3357 1.0851 1.0817 1.4616 1.4046 1.4009 1.3803 1.0802 1.3854 1.0819 1.3953 1.0803 1.3899 1.08 1.759 1.4369 1.4289 1.6173 0.9664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 2 7 7 7 7 8 8 10 10 11 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 1 2 2 2 2 3 3 9 9 10 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 2 2 25 24 24 26 25 25 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 35 35 35 39 39 40 38 3 8 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 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 38 38 38 38 38 38 41 43 43 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 43 8 10 14 43 11 14 14 43 14 43 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 43 9 10 19 43 9 19 19 43 19 43 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 25 27 27 26 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 39 40 41 40 41 41 42 19 14 108.7924 109.1644 119.628 107.05 123.655 106.9882 120.6585 108.5435 121.1754 123.0817 105.5048 107.0013 118.428 105.7138 125.9149 105.5992 126.7105 105.385 120.8561 122.692 110.5788 110.9188 118.5899 94.9532 108.6686 110.3385 124.8412 148.4619 108.6754 116.8613 118.2946 96.5605 124.1875 149.8588 107.9509 107.9065 122.2289 107.8908 107.8955 122.315 108.0557 121.5071 121.1279 121.5817 108.0822 107.7194 121.3208 108.0207 121.9805 107.9863 122.2682 108.1337 121.3585 121.6911 108.3263 108.1174 121.7753 108.0311 108.0438 122.0024 121.2988 108.1733 121.4142 121.6893 108.4425 108.8428 121.2244 106.7529 107.0268 121.6781 122.3702 107.96 120.7046 123.1598 109.1678 110.3667 123.7219 148.5921 111.387 111.0075 116.3577 95.3116 109.3838 116.1842 125.3113 149.6839 119.9068 97.0671 107.6532 107.9235 121.3667 106.7438 123.5207 106.2008 107.8123 123.6501 121.15 120.996 106.6798 106.8015 121.9322 106.5344 123.4221 106.4254 121.9047 108.3886 121.897 122.415 107.1259 106.4566 121.1391 107.9522 123.0718 107.7684 123.5193 108.0975 121.4461 120.8976 107.795 108.145 121.1554 108.871 108.7161 118.8538 108.1606 123.1931 123.3163 121.0325 127.6567 114.2934 118.0436 119.4441 126.2245 114.3072 123.2785 118.6814 118.0393 121.1251 119.7379 119.1366 121.4965 118.8608 119.6422 119.4765 120.7451 119.7763 119.0867 121.0693 119.8393 120.7718 119.502 119.722 109.1215 109.8592 103.0969 121.7314 107.1207 104.1782 108.6089 94.657 94.1219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A162 14 43 19 2 -1 153.2287 -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 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 5 12 12 12 12 13 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 1 12 12 12 12 24 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 7 12 12 12 12 24 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 43 43 43 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 43 43 43 2 2 2 8 8 8 14 14 14 43 43 43 2 7 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 43 43 43 1 1 1 2 2 2 19 19 19 43 43 43 1 2 9 10 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 27 27 24 24 26 26 25 25 30 30 25 25 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 31 31 31 33 33 33 35 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 25 25 25 25 28 28 28 28 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 38 38 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 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 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 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 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 43 43 43 43 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 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 43 43 43 43 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 25 25 25 25 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 38 38 38 38 38 38 41 41 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 43 3 10 19 43 3 10 19 43 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 43 10 11 14 43 10 11 14 43 6 11 18 6 11 18 6 11 18 9 10 19 43 9 10 19 43 9 10 19 43 5 6 23 5 6 23 5 6 23 25 27 25 27 25 27 25 27 25 27 6 12 18 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 9 21 4 6 22 4 6 22 4 6 22 4 6 22 19 19 19 19 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 5 20 4 11 21 4 11 21 4 11 21 4 11 21 14 14 14 14 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 26 28 26 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 39 40 41 39 40 41 42 42 -62.5732 -1.1664 150.0347 1.412 62.8189 -145.98 147.3178 -151.2754 -0.0743 64.2232 0.7972 -147.4701 0.5287 -62.8973 148.8354 -147.1373 149.4367 1.1694 63.7998 -1.1443 -153.6697 148.1529 0.2582 -64.6859 142.7887 84.6113 -147.3681 147.6878 -4.8376 -63.015 -63.6417 -0.626 145.5818 -0.0717 62.944 -150.8482 151.0744 -145.91 0.2978 62.9077 -0.539 -146.8502 0.0379 -63.4087 150.2801 -150.4393 146.114 -0.1971 -1.7066 63.6151 -143.0808 -100.6254 -63.8086 1.513 154.8171 -162.7275 142.4799 -152.1984 1.1057 43.561 1.0893 -62.4462 150.646 62.2496 -1.286 -148.1938 -147.0093 149.4551 2.5474 -63.9471 1.7311 143.5747 101.4063 -1.572 64.1061 -154.0502 163.7813 143.2094 -151.1125 -9.2688 -51.4372 62.5038 -1.3232 -149.4041 1.2429 -62.5841 149.335 -142.7235 153.4495 5.3685 -178.2513 0.8128 41.6277 -139.3081 -33.3271 145.737 113.4176 -67.5183 -107.9353 71.1289 -63.5753 -0.4572 148.992 0.7889 63.907 -146.6438 151.7106 -145.1712 4.2779 -146.0293 -82.9111 66.538 0.126 65.5967 -145.552 -65.2507 0.22 149.0713 148.0227 -146.5066 2.3447 64.5641 1.35 -145.6377 -0.8709 -64.085 148.9274 -153.9342 142.8518 -4.1359 162.3813 99.1672 -47.8204 -64.1854 -1.1006 147.2423 0.5727 63.6575 -147.9996 144.2964 -152.6188 -4.2759 83.2077 146.2925 -65.3646 55.1933 92.6775 -56.2207 -94.4594 0.2651 63.5157 -147.7892 -63.2037 0.0469 148.742 148.1113 -148.6381 0.057 63.3306 -0.0546 -148.5756 -0.13 -63.5153 147.9637 -148.0208 148.5939 0.073 0.0775 -62.013 150.0757 63.3542 1.2637 -146.6476 -148.8757 149.0338 1.1225 -62.7847 -0.9404 147.9796 0.5983 62.4426 -148.6374 148.9455 -149.2102 -0.2902 62.192 -0.0587 -149.9877 -1.1378 -63.3886 146.6825 -148.879 148.8702 -1.0587 -0.1145 63.7149 -148.0735 -63.7778 0.0517 148.2632 147.787 -148.3835 -0.172 62.8921 -0.1841 -149.9147 -0.4483 -63.5244 146.745 -148.3284 148.5955 -1.1352 -63.9565 -0.0171 149.6307 -0.5122 63.4271 -146.9251 147.2395 -148.8212 0.8266 -64.1082 -0.3985 146.7562 -0.6124 63.0972 -149.748 147.6166 -148.6737 -1.519 -63.2926 0.1006 149.3107 0.24 63.6333 -147.1567 148.2715 -148.3352 0.8748 0.0104 64.2127 -149.44 -63.5102 0.6921 147.0394 148.5639 -147.2338 -0.8865 63.4812 0.4132 -146.0027 0.0483 -63.0197 150.5643 -149.4085 147.5235 1.1076 0.6152 -62.5946 146.9758 63.1906 -0.0192 -150.4488 -148.2722 148.5179 -1.9117 64.2388 1.271 -146.9256 -0.9205 -63.8883 147.9151 -146.2517 150.7804 2.5839 -85.8416 -148.8094 62.994 1.3044 64.4703 -148.1953 -64.6595 -1.4937 145.8408 155.0296 -141.8045 5.5299 -163.1434 -99.9775 47.3569 -96.9186 -57.7385 94.458 54.2437 -0.4272 -62.7029 146.5747 62.5231 0.2474 -150.4749 -146.7847 150.9395 0.2172 -62.5484 0.6407 147.2761 -0.2154 62.9737 -150.3909 150.3236 -146.4873 0.1481 1.1869 179.2908 -177.8466 0.2573 5.1464 -175.1574 -176.6654 3.0308 -179.8477 0.3924 0.4543 -179.3056 179.6244 -0.1226 -0.6634 179.5896 0.1111 -179.3576 179.8724 0.4037 0.2986 179.5033 -179.9563 -0.7516 -0.4938 178.7601 178.9801 -1.7659 0.2909 -178.9614 -178.9238 1.824 168.4239 32.6106 -77.963 -12.3143 -148.1275 101.2988 -82.7133 32.3475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 B B B B B B B B B B B B I I I I I I I I I I I C C H H C C C C H C H C H H S O O O H H 0.005270 0.315579 0.074831 0.065130 -0.118962 -0.132633 0.033731 0.033600 -0.100371 -0.164896 -0.185471 -0.049532 -0.102359 0.138831 -0.086795 -0.088686 -0.088131 -0.105161 0.173537 -0.085393 -0.084275 -0.085785 -0.101120 -0.206624 -0.109678 0.064550 0.095662 0.037332 -0.192881 -0.103975 -0.123822 0.132021 -0.154003 0.130269 -0.057238 0.142639 0.148169 0.857547 -0.455905 -0.434404 -0.290199 0.207908 0.051697 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2387 -4.2462 -0.1127 4.4247 -574.6721 -467.0264 -469.9871 -6.2102 -19.6239 4.2172 -70.7769 36.8688 33.9081 -6.2102 -19.6239 4.2172 1474.9599 -65.0121 -19.5710 111.0369 127.8286 217.6398 111.0992 -20.4798 -4.1878 -23.5202 -48690.5884 -11016.7893 -11039.8298 -1433.5950 -2157.1451 77.7750 47.9876 -77.2311 64.6141 -7987.3354 -7973.2362 -3654.1736 275.7264 -28.1369 -24.8882 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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) 0 1-A -4508.7725678 1.008E-9 1.098E-5 -52.2283406,23.0075993,29.2207413,-9.1027073,13.5483184,0.157511 C01 [X(C8H8B12I11O3S1)] -0.4641028 0.935701 1.3926384 -0.000002462 0.000012004 -0.000020847 -0.000016284 -0.000013530 -0.000011861 -0.000026050 0.000064394 0.000001938 0.000011796 -0.000002680 -0.000014031 -0.000016884 0.000015827 0.000021785 -0.000022848 -0.000000264 0.000032609 0.000011718 -0.000016435 -0.000013772 -0.000004265 -0.000044770 0.000027147 0.000013250 0.000006685 0.000003939 0.000014907 -0.000005490 -0.000022493 0.000013958 -0.000013728 -0.000004756 0.000019502 -0.000000639 -0.000007823 0.000000466 -0.000001698 0.000001900 0.000003393 0.000007469 -0.000006439 0.000000748 0.000000130 0.000002083 0.000002016 -0.000002343 -0.000002708 0.000002921 -0.000001670 -0.000003764 -0.000002545 -0.000000430 0.000001012 -0.000003741 0.000004057 -0.000000892 0.000000063 -0.000000655 -0.000000040 -0.000004455 -0.000000212 0.000004450 -0.000000494 0.000001192 -0.000000002 0.000000149 -0.000001589 -0.000001847 0.000006152 0.000006420 0.000010059 -0.000008986 0.000000836 -0.000001352 0.000001923 0.000000095 -0.000000639 -0.000000484 -0.000001168 0.000001347 0.000009492 0.000001646 0.000000278 -0.000005337 -0.000003227 0.000000751 -0.000003647 0.000000271 -0.000000989 0.000004882 -0.000000947 -0.000003235 -0.000000020 0.000000351 0.000000910 0.000003963 0.000001615 0.000002159 0.000000402 -0.000000122 -0.000000124 -0.000012180 0.000002238 -0.000000550 0.000000116 -0.000000459 0.000000542 -0.000000382 -0.000000161 -0.000001256 0.000013986 -0.000001786 -0.000003418 -0.000003240 0.000005076 -0.000001742 -0.000002862 -0.000003744 0.000006030 -0.000003008 -0.000000579 0.000000400 0.000002680 -0.000000234 -0.000001663 0.000001692 -0.000011749 0.000006905 1701.8299699999998 AuxInfo=1/0/N:29,30,31,33,25,24,28,35,2,12,1,7,5,6,4,9,11,10,8,3,23,13,18,16,17,15,20,22,21,19,14,41,39,40,38,43/E:(1,2)(3,4)(11,12)(13,14)(16,17)(19,20)(22,23)(24,25)(27,28)(30,31)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,30.2,31.2,33.1,34.1,36.2/rA:43B6B6B6B6B6B6B6B6B6B6B6B6II2IIIII2IIIIC3C3HHC3C3C3C3HC3HC3HHSO1O1OHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s25;s24;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;s38;s41;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-POLARIS04 MY119NOKO Title ES64L-G16RevC.02 123 C1[X(C8H8B12I11O3S)] 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 0 0 0 0 1701.8299699999998 AuxInfo=1/0/N:29,30,31,33,25,24,28,35,2,12,1,7,5,6,4,9,11,10,8,3,23,13,18,16,17,15,20,22,21,19,14,41,39,40,38,43/E:(1,2)(3,4)(11,12)(13,14)(16,17)(19,20)(22,23)(24,25)(27,28)(30,31)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,30.2,31.2,33.1,34.1,36.2/rA:43B6B6B6B6B6B6B6B6B6B6B6B6II2IIIII2IIIIC3C3HHC3C3C3C3HC3HC3HHSO1O1OHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s25;s24;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;s38;s41;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 R59 R60 R61 R62 R63 R64 R65 1 1 1 1 1 1 2 2 2 2 2 3 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 8 9 9 10 10 11 12 14 19 24 24 25 25 28 28 29 29 30 30 31 31 33 33 35 38 38 38 41 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 43 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 43 10 20 11 21 22 23 43 43 25 27 26 28 29 30 31 32 33 34 35 36 35 37 38 39 40 41 42 1.7959 1.7757 1.7463 1.7878 1.7771 2.1766 1.7814 1.7888 1.7795 1.7812 1.5604 1.7505 1.7479 1.7783 1.7564 2.2037 2.6268 1.789 1.7898 1.7867 1.7766 1.7882 2.1643 1.7889 1.7854 1.7887 2.164 1.7843 1.7853 1.7858 2.1644 1.7943 1.7815 2.1754 1.7561 1.7711 2.2045 2.6177 1.7834 2.1678 1.784 2.1711 2.1682 2.1683 1.9508 1.8989 1.3357 1.0851 1.0817 1.4616 1.4046 1.4009 1.3803 1.0802 1.3854 1.0819 1.3953 1.0803 1.3899 1.08 1.759 1.4369 1.4289 1.6173 0.9664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 2 7 7 7 7 8 8 10 10 11 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 1 2 2 2 2 3 3 9 9 10 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 2 2 25 24 24 26 25 25 29 28 28 31 28 28 33 29 29 35 30 30 35 31 31 33 35 35 35 39 39 40 38 3 8 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 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 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 24 24 24 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 35 35 35 38 38 38 38 38 38 41 43 43 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 43 8 10 14 43 11 14 14 43 14 43 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 43 9 10 19 43 9 19 19 43 19 43 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 25 27 27 26 28 28 29 30 30 31 32 32 33 34 34 35 36 36 35 37 37 33 38 38 39 40 41 40 41 41 42 19 14 108.7924 109.1644 119.628 107.05 123.655 106.9882 120.6585 108.5435 121.1754 123.0817 105.5048 107.0013 118.428 105.7138 125.9149 105.5992 126.7105 105.385 120.8561 122.692 110.5788 110.9188 118.5899 94.9532 108.6686 110.3385 124.8412 148.4619 108.6754 116.8613 118.2946 96.5605 124.1875 149.8588 107.9509 107.9065 122.2289 107.8908 107.8955 122.315 108.0557 121.5071 121.1279 121.5817 108.0822 107.7194 121.3208 108.0207 121.9805 107.9863 122.2682 108.1337 121.3585 121.6911 108.3263 108.1174 121.7753 108.0311 108.0438 122.0024 121.2988 108.1733 121.4142 121.6893 108.4425 108.8428 121.2244 106.7529 107.0268 121.6781 122.3702 107.96 120.7046 123.1598 109.1678 110.3667 123.7219 148.5921 111.387 111.0075 116.3577 95.3116 109.3838 116.1842 125.3113 149.6839 119.9068 97.0671 107.6532 107.9235 121.3667 106.7438 123.5207 106.2008 107.8123 123.6501 121.15 120.996 106.6798 106.8015 121.9322 106.5344 123.4221 106.4254 121.9047 108.3886 121.897 122.415 107.1259 106.4566 121.1391 107.9522 123.0718 107.7684 123.5193 108.0975 121.4461 120.8976 107.795 108.145 121.1554 108.871 108.7161 118.8538 108.1606 123.1931 123.3163 121.0325 127.6567 114.2934 118.0436 119.4441 126.2245 114.3072 123.2785 118.6814 118.0393 121.1251 119.7379 119.1366 121.4965 118.8608 119.6422 119.4765 120.7451 119.7763 119.0867 121.0693 119.8393 120.7718 119.502 119.722 109.1215 109.8592 103.0969 121.7314 107.1207 104.1782 108.6089 94.657 94.1219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 A162 A163 14 14 43 43 19 19 2 2 -1 -2 153.2287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.0039 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 5 12 12 12 12 13 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 1 12 12 12 12 24 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 7 12 12 12 12 24 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 43 43 43 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 43 43 43 2 2 2 8 8 8 14 14 14 43 43 43 2 7 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 43 43 43 1 1 1 2 2 2 19 19 19 43 43 43 1 2 9 10 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 27 27 24 24 26 26 25 25 30 30 25 25 29 29 28 28 32 32 28 28 34 34 29 29 36 36 30 30 37 37 31 31 31 33 33 33 35 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 25 25 25 25 28 28 28 28 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 38 38 38 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 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 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 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 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 43 43 43 43 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 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 43 43 43 43 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 25 25 25 25 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 38 38 38 38 38 38 41 41 41 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 43 3 10 19 43 3 10 19 43 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 43 10 11 14 43 10 11 14 43 6 11 18 6 11 18 6 11 18 9 10 19 43 9 10 19 43 9 10 19 43 5 6 23 5 6 23 5 6 23 25 27 25 27 25 27 25 27 25 27 6 12 18 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 9 21 4 6 22 4 6 22 4 6 22 4 6 22 19 19 19 19 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 5 20 4 11 21 4 11 21 4 11 21 4 11 21 14 14 14 14 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 26 28 26 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 39 40 41 39 40 41 42 42 42 -62.5732 -1.1664 150.0347 1.412 62.8189 -145.98 147.3178 -151.2754 -0.0743 64.2232 0.7972 -147.4701 0.5287 -62.8973 148.8354 -147.1373 149.4367 1.1694 63.7998 -1.1443 -153.6697 148.1529 0.2582 -64.6859 142.7887 84.6113 -147.3681 147.6878 -4.8376 -63.015 -63.6417 -0.626 145.5818 -0.0717 62.944 -150.8482 151.0744 -145.91 0.2978 62.9077 -0.539 -146.8502 0.0379 -63.4087 150.2801 -150.4393 146.114 -0.1971 -1.7066 63.6151 -143.0808 -100.6254 -63.8086 1.513 154.8171 -162.7275 142.4799 -152.1984 1.1057 43.561 1.0893 -62.4462 150.646 62.2496 -1.286 -148.1938 -147.0093 149.4551 2.5474 -63.9471 1.7311 143.5747 101.4063 -1.572 64.1061 -154.0502 163.7813 143.2094 -151.1125 -9.2688 -51.4372 62.5038 -1.3232 -149.4041 1.2429 -62.5841 149.335 -142.7235 153.4495 5.3685 -178.2513 0.8128 41.6277 -139.3081 -33.3271 145.737 113.4176 -67.5183 -107.9353 71.1289 -63.5753 -0.4572 148.992 0.7889 63.907 -146.6438 151.7106 -145.1712 4.2779 -146.0293 -82.9111 66.538 0.126 65.5967 -145.552 -65.2507 0.22 149.0713 148.0227 -146.5066 2.3447 64.5641 1.35 -145.6377 -0.8709 -64.085 148.9274 -153.9342 142.8518 -4.1359 162.3813 99.1672 -47.8204 -64.1854 -1.1006 147.2423 0.5727 63.6575 -147.9996 144.2964 -152.6188 -4.2759 83.2077 146.2925 -65.3646 55.1933 92.6775 -56.2207 -94.4594 0.2651 63.5157 -147.7892 -63.2037 0.0469 148.742 148.1113 -148.6381 0.057 63.3306 -0.0546 -148.5756 -0.13 -63.5153 147.9637 -148.0208 148.5939 0.073 0.0775 -62.013 150.0757 63.3542 1.2637 -146.6476 -148.8757 149.0338 1.1225 -62.7847 -0.9404 147.9796 0.5983 62.4426 -148.6374 148.9455 -149.2102 -0.2902 62.192 -0.0587 -149.9877 -1.1378 -63.3886 146.6825 -148.879 148.8702 -1.0587 -0.1145 63.7149 -148.0735 -63.7778 0.0517 148.2632 147.787 -148.3835 -0.172 62.8921 -0.1841 -149.9147 -0.4483 -63.5244 146.745 -148.3284 148.5955 -1.1352 -63.9565 -0.0171 149.6307 -0.5122 63.4271 -146.9251 147.2395 -148.8212 0.8266 -64.1082 -0.3985 146.7562 -0.6124 63.0972 -149.748 147.6166 -148.6737 -1.519 -63.2926 0.1006 149.3107 0.24 63.6333 -147.1567 148.2715 -148.3352 0.8748 0.0104 64.2127 -149.44 -63.5102 0.6921 147.0394 148.5639 -147.2338 -0.8865 63.4812 0.4132 -146.0027 0.0483 -63.0197 150.5643 -149.4085 147.5235 1.1076 0.6152 -62.5946 146.9758 63.1906 -0.0192 -150.4488 -148.2722 148.5179 -1.9117 64.2388 1.271 -146.9256 -0.9205 -63.8883 147.9151 -146.2517 150.7804 2.5839 -85.8416 -148.8094 62.994 1.3044 64.4703 -148.1953 -64.6595 -1.4937 145.8408 155.0296 -141.8045 5.5299 -163.1434 -99.9775 47.3569 -96.9186 -57.7385 94.458 54.2437 -0.4272 -62.7029 146.5747 62.5231 0.2474 -150.4749 -146.7847 150.9395 0.2172 -62.5484 0.6407 147.2761 -0.2154 62.9737 -150.3909 150.3236 -146.4873 0.1481 1.1869 179.2908 -177.8466 0.2573 5.1464 -175.1574 -176.6654 3.0308 -179.8477 0.3924 0.4543 -179.3056 179.6244 -0.1226 -0.6634 179.5896 0.1111 -179.3576 179.8724 0.4037 0.2986 179.5033 -179.9563 -0.7516 -0.4938 178.7601 178.9801 -1.7659 0.2909 -178.9614 -178.9238 1.824 168.4239 32.6106 -77.963 -12.3143 -148.1275 101.2988 -82.7133 32.3475 162.5458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00105 0.00117 0.00149 0.00185 0.00269 0.00682 0.00887 0.01006 0.01029 0.01078 0.01119 0.01167 0.01228 0.01274 0.01299 0.01310 0.01357 0.01369 0.01409 0.01431 0.01529 0.01581 0.01616 0.01745 0.01762 0.01865 0.01895 0.01905 0.01947 0.02008 0.02023 0.02056 0.02095 0.02102 0.02169 0.02181 0.02224 0.02245 0.02263 0.02312 0.02345 0.02374 0.02411 0.02490 0.02522 0.02634 0.02665 0.02732 0.02773 0.02798 0.02808 0.02947 0.03036 0.03369 0.03397 0.03516 0.03568 0.03586 0.03771 0.04023 0.05804 0.05851 0.06364 0.06507 0.06538 0.06677 0.06900 0.07874 0.08151 0.08249 0.08321 0.08411 0.09001 0.10429 0.11085 0.11161 0.11347 0.11657 0.11880 0.11992 0.12718 0.13529 0.13637 0.13830 0.14000 0.14044 0.14133 0.14144 0.14205 0.14300 0.14315 0.14398 0.15555 0.16330 0.17033 0.17782 0.19008 0.19462 0.19756 0.20173 0.21461 0.22961 0.23383 0.27040 0.29211 0.29759 0.31444 0.33801 0.35242 0.35717 0.35917 0.36239 0.36506 0.37022 0.41831 0.42706 0.45860 0.46302 0.51625 0.51659 0.59968 0.65675 0.68833 Angle between quadratic step and forces= 64.48 degrees. 1 2 0.00062153 0.00000049 0.00000041 0.00000002 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 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 3.39376 3.35557 3.30003 3.37846 3.35817 4.11308 3.36636 3.38035 3.36274 3.36593 2.94872 3.30805 3.30303 3.36059 3.31915 4.16433 4.96384 3.38081 3.38216 3.37634 3.35726 3.37919 4.09001 3.38047 3.37393 3.38014 4.08942 3.37181 3.37364 3.37464 4.09018 3.39077 3.36661 4.11088 3.31853 3.34685 4.16593 4.94670 3.37010 4.09649 3.37125 4.10272 4.09730 4.09743 3.68647 3.58838 2.52408 2.05057 2.04413 2.76199 2.65438 2.64740 2.60838 2.04135 2.61793 2.04445 2.63683 2.04140 2.62644 2.04082 3.32396 2.71534 2.70023 3.05617 1.82620 1.89879 1.90528 2.08790 1.86838 2.15819 1.86730 2.10589 1.89444 2.11491 2.14818 1.84141 1.86752 2.06696 1.84505 2.19763 1.84305 2.21152 1.83932 2.10934 2.14138 1.92996 1.93590 2.06978 1.65725 1.89663 1.92577 2.17889 2.59115 1.89674 2.03961 2.06463 1.68530 2.16748 2.61553 1.88410 1.88332 2.13330 1.88305 1.88313 2.13480 1.88593 2.12070 2.11408 2.12200 1.88639 1.88006 2.11745 1.88532 2.12896 1.88472 2.13398 1.88729 2.11810 2.12391 1.89065 1.88701 2.12538 1.88550 1.88572 2.12934 2.11706 1.88798 2.11908 2.12388 1.89268 1.89967 2.11576 1.86319 1.86797 2.12368 2.13576 1.88426 2.10669 2.14954 1.90534 1.92626 2.15935 2.59342 1.94407 1.93745 2.03082 1.66350 1.90911 2.02780 2.18709 2.61248 2.09277 1.69414 1.87890 1.88362 2.11825 1.86303 2.15584 1.85355 1.88168 2.15810 2.11447 2.11178 1.86191 1.86404 2.12812 1.85938 2.15412 1.85747 2.12764 1.89174 2.12750 2.13654 1.86970 1.85802 2.11428 1.88412 2.14801 1.88091 2.15582 1.88666 2.11964 2.11006 1.88138 1.88749 2.11456 1.90016 1.89745 2.07439 1.88776 2.15013 2.15228 2.11242 2.22803 1.99480 2.06025 2.08469 2.20303 1.99504 2.15162 2.07138 2.06018 2.11403 2.08982 2.07933 2.12051 2.07451 2.08815 2.08526 2.10740 2.09049 2.07845 2.11306 2.09159 2.10787 2.08570 2.08954 1.90453 1.91740 1.79938 2.12461 1.86961 1.81825 1.89558 1.65208 1.64274 2.67435 2.89731 -1.09211 -0.02036 2.61860 0.02464 1.09640 -2.54783 2.57118 -2.64025 -0.00130 1.12091 0.01391 -2.57384 0.00923 -1.09777 2.59767 -2.56803 2.60816 0.02041 1.11352 -0.01997 -2.68204 2.58576 0.00451 -1.12898 2.49213 1.47675 -2.57206 2.57764 -0.08443 -1.09982 -1.11076 -0.01093 2.54088 -0.00125 1.09858 -2.63280 2.63675 -2.54661 0.00520 1.09795 -0.00941 -2.56302 0.00066 -1.10669 2.62288 -2.62566 2.55017 -0.00344 -0.02978 1.11029 -2.49723 -1.75625 -1.11367 0.02641 2.70207 -2.84013 2.48674 -2.65636 0.01930 0.76028 0.01901 -1.08989 2.62927 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5.052821 4.604527 4.101084 5.724825 3.140654 7.923234 7.522802 6.448181 2.984361 4.792067 7.551679 6.534141 5.735047 4.782566 2.091556 1.081705 0.000000 2.922072 2.237300 3.812708 5.472040 4.514348 4.928782 3.852457 3.267987 4.491677 4.896954 5.149935 3.328722 2.977513 4.720049 7.603117 5.997167 6.706323 4.870341 3.675618 5.930627 6.621022 7.054860 3.808773 1.085115 2.079508 3.043104 0.000000 5.364476 3.970981 4.978737 7.364169 6.740901 6.551895 4.970477 5.217329 6.741909 6.557528 6.435371 5.217845 5.684156 4.814333 9.519650 8.400945 8.057314 4.863219 5.246118 8.366787 8.027704 7.809276 5.345652 2.495518 1.461585 2.146600 2.718601 0.000000 5.615993 4.583373 5.828527 7.994705 7.153221 7.282895 5.875516 5.667472 7.111716 7.220427 7.323235 5.748810 5.383369 5.847268 10.155118 8.604333 8.855252 6.045927 5.414238 8.487869 8.694895 8.900618 5.676002 3.024884 2.522347 3.439711 2.702092 1.404637 0.000000 6.603120 5.058400 5.801872 8.335294 7.858271 7.427910 5.741931 6.330235 7.892794 7.491374 7.189111 6.262656 7.068751 5.240436 10.454197 9.575684 8.760794 5.136269 6.337102 9.602849 8.842413 8.260303 6.305485 3.722404 2.462583 2.591312 4.096253 1.400943 2.405348 0.000000 6.963277 5.961866 7.169121 9.374911 8.506483 8.633194 7.206626 7.018248 8.469295 8.577711 8.675903 7.084911 6.542975 7.000383 11.535309 9.880432 10.134624 7.184207 6.580850 9.767212 9.980572 10.185115 6.816695 4.402235 3.782039 4.571628 4.041264 2.425408 1.380297 2.777235 0.000000 4.948037 4.219856 5.618432 7.530750 6.563402 6.939389 5.712702 5.155635 6.482912 6.818846 7.089620 5.314737 4.429628 5.939756 9.664414 7.891183 8.600695 6.242114 4.880157 7.702022 8.336515 8.848399 5.293089 2.747876 2.757124 3.811644 2.071612 2.155276 1.080235 3.388673 2.126991 0.000000 7.791774 6.342680 7.153920 9.674576 9.116205 8.761757 7.103006 7.573401 9.145069 8.814925 8.568235 7.515394 8.000402 6.506120 11.806764 10.746522 10.055827 6.437112 7.370527 10.762231 10.117072 9.632798 7.355624 4.917021 3.749146 3.975636 5.091912 2.431000 2.785653 1.385350 2.421381 3.865847 0.000000 6.767361 5.081854 5.555045 8.147687 7.855620 7.192690 5.449707 6.370914 7.918336 7.307710 6.825781 6.249748 7.540304 4.814952 10.202275 9.667742 8.411075 4.549150 6.559231 9.748241 8.596801 7.648350 6.424990 3.979531 2.645881 2.310124 4.591811 2.143887 3.385000 1.081877 3.859097 4.282974 2.138268 0.000000 7.938600 6.715345 7.742018 10.132084 9.394640 9.290251 7.734347 7.863233 9.391901 9.290146 9.224192 7.863629 7.764594 7.281641 12.293158 10.875426 10.674599 7.345298 7.469766 10.828727 10.627714 10.508444 7.571199 5.180813 4.253733 4.777152 5.059774 2.792999 2.397428 2.392260 1.395349 3.373586 1.389851 3.373878 0.000000 7.399334 6.612840 7.911340 9.972445 8.994762 9.298784 7.978259 7.558869 8.931418 9.203086 9.423178 7.671232 6.662860 7.848269 12.114601 10.219048 10.829421 8.108351 6.983608 10.051181 10.594247 11.040191 7.313764 5.079630 4.663162 5.536020 4.520907 3.407146 2.143996 3.857360 1.080260 2.458562 3.395463 4.939217 2.147346 0.000000 8.736262 7.209614 7.884163 10.463476 9.992670 9.506404 7.809609 8.450695 10.038068 9.588351 9.244507 8.361881 9.046276 7.053482 12.565591 11.660251 10.696288 6.907928 8.258873 11.708204 10.817756 10.122912 8.183296 5.853130 4.613776 4.649532 6.114049 3.412629 3.865478 2.151678 3.396485 4.945613 1.079957 2.477842 2.142819 4.281033 0.000000 9.619505 8.458547 9.494004 11.880084 11.096127 11.024132 9.480956 9.575104 11.096855 11.029829 10.981911 9.566452 9.263928 8.943720 14.042747 12.494308 12.354161 8.997829 9.042454 12.452600 12.316605 12.232078 9.120779 6.914201 6.012402 6.504872 6.710764 4.551779 4.014207 4.014180 2.730985 4.857900 2.729425 4.867519 1.758963 2.860470 2.861199 0.000000 10.502783 9.178715 10.029280 12.555676 11.916658 11.662902 10.029099 10.316484 11.903037 11.645357 11.491101 10.334387 10.370169 9.229957 14.700310 13.433076 12.920265 9.303341 9.800704 13.360886 12.834676 12.526036 9.961601 7.685629 6.618158 6.903956 7.652725 5.208212 5.002367 4.317179 3.880211 5.959235 2.935484 4.924618 2.610454 4.208895 2.520407 1.436897 0.000000 9.922814 8.937335 10.017656 12.343013 11.509084 11.636994 10.156071 9.872043 11.375984 11.427910 11.586243 10.105513 9.310069 9.497718 14.499458 12.839234 13.106689 9.934692 9.083220 12.519824 12.628010 12.966047 9.734985 7.382244 6.651668 7.280901 7.012028 5.217867 4.377130 4.962668 3.020789 5.001671 3.824032 5.904965 2.615979 2.677657 4.112376 1.428899 2.503221 0.000000 9.946784 8.884666 10.102537 12.279400 11.321246 11.259741 9.829245 10.168280 11.554518 11.640389 11.458502 9.735078 9.471138 9.833775 14.432440 12.517480 12.396347 9.247759 9.893041 12.957188 13.128723 12.774726 8.929850 7.362001 6.553539 7.085033 7.086907 5.148613 4.544892 4.712366 3.326976 5.283406 3.550289 5.546496 2.645501 3.296610 3.688797 1.617255 2.459348 2.406100 0.000000 10.187581 9.027844 10.192283 12.384195 11.468026 11.265018 9.811474 10.409807 11.790949 11.795535 11.471646 9.813316 9.875807 9.895021 14.522155 12.689674 12.273147 9.023118 10.283615 13.312038 13.318558 12.673295 8.941681 7.548950 6.648678 7.058230 7.389086 5.292757 4.921547 4.670485 3.844607 5.743201 3.511134 5.364601 2.962740 4.022474 3.445051 2.132337 2.472977 3.218275 0.966381 0.000000 4.207704 3.298673 2.626752 4.987093 5.379318 5.383599 4.219280 2.617680 4.227604 3.336129 4.238460 4.955875 5.381427 1.950797 6.764695 7.421273 7.431596 5.442786 1.898890 5.417734 3.762945 5.445871 6.691146 3.492748 3.761645 3.762984 4.028935 4.718250 5.331485 5.492656 6.486822 5.159933 6.628313 5.443616 7.057235 7.135565 7.359187 8.680122 9.188636 8.950447 9.638553 9.888664 0.000000 C8H8B12I11O3S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1701.8299699999998 AuxInfo=1/0/N:29,30,31,33,25,24,28,35,2,12,1,7,5,6,4,9,11,10,8,3,23,13,18,16,17,15,20,22,21,19,14,41,39,40,38,43/E:(1,2)(3,4)(11,12)(13,14)(16,17)(19,20)(22,23)(24,25)(27,28)(30,31)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6,30.2,31.2,33.1,34.1,36.2/rA:43B6B6B6B6B6B6B6B6B6B6B6B6II2IIIII2IIIIC3C3HHC3C3C3C3HC3HC3HHSO1O1OHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s25;s24;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38;s38;s41;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0324675 0.0194224 0.0193582 1 -4508.77256775 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.59D-13 1.00D-09 XBig12= 9.80D+02 7.90D+00. AX will form 43 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.59D-13 1.00D-09 XBig12= 2.11D+02 2.30D+00. 132 vectors produced by pass 2 Test12= 2.59D-13 1.00D-09 XBig12= 6.85D+00 1.88D-01. 129 vectors produced by pass 3 Test12= 2.59D-13 1.00D-09 XBig12= 1.93D-01 4.69D-02. 129 vectors produced by pass 4 Test12= 2.59D-13 1.00D-09 XBig12= 2.52D-03 3.54D-03. 129 vectors produced by pass 5 Test12= 2.59D-13 1.00D-09 XBig12= 1.61D-05 2.96D-04. 118 vectors produced by pass 6 Test12= 2.59D-13 1.00D-09 XBig12= 6.19D-08 1.88D-05. 71 vectors produced by pass 7 Test12= 2.59D-13 1.00D-09 XBig12= 1.79D-10 9.97D-07. 59 vectors produced by pass 8 Test12= 2.59D-13 1.00D-09 XBig12= 6.14D-13 5.41D-08. 3 vectors produced by pass 9 Test12= 2.59D-13 1.00D-09 XBig12= 3.87D-15 3.33D-09. 3 vectors produced by pass 10 Test12= 2.59D-13 1.00D-09 XBig12= 2.43D-14 5.26D-09. 3 vectors produced by pass 11 Test12= 2.59D-13 1.00D-09 XBig12= 3.13D-13 2.43D-08. 3 vectors produced by pass 12 Test12= 2.59D-13 1.00D-09 XBig12= 2.09D-13 1.39D-08. 3 vectors produced by pass 13 Test12= 2.59D-13 1.00D-09 XBig12= 1.09D-12 4.49D-08. 3 vectors produced by pass 14 Test12= 2.59D-13 1.00D-09 XBig12= 1.09D-12 3.76D-08. 3 vectors produced by pass 15 Test12= 2.59D-13 1.00D-09 XBig12= 5.19D-13 3.14D-08. 3 vectors produced by pass 16 Test12= 2.59D-13 1.00D-09 XBig12= 3.19D-13 1.90D-08. 3 vectors produced by pass 17 Test12= 2.59D-13 1.00D-09 XBig12= 1.11D-12 3.49D-08. 3 vectors produced by pass 18 Test12= 2.59D-13 1.00D-09 XBig12= 4.84D-13 2.03D-08. 3 vectors produced by pass 19 Test12= 2.59D-13 1.00D-09 XBig12= 9.49D-13 3.01D-08. 3 vectors produced by pass 20 Test12= 2.59D-13 1.00D-09 XBig12= 5.54D-13 2.57D-08. 3 vectors produced by pass 21 Test12= 2.59D-13 1.00D-09 XBig12= 6.44D-13 2.44D-08. 3 vectors produced by pass 22 Test12= 2.59D-13 1.00D-09 XBig12= 3.12D-13 2.26D-08. 3 vectors produced by pass 23 Test12= 2.59D-13 1.00D-09 XBig12= 2.24D-13 1.52D-08. 3 vectors produced by pass 24 Test12= 2.59D-13 1.00D-09 XBig12= 5.62D-13 2.39D-08. 3 vectors produced by pass 25 Test12= 2.59D-13 1.00D-09 XBig12= 1.69D-13 1.63D-08. 3 vectors produced by pass 26 Test12= 2.59D-13 1.00D-09 XBig12= 5.96D-13 2.63D-08. 3 vectors produced by pass 27 Test12= 2.59D-13 1.00D-09 XBig12= 2.95D-13 2.14D-08. 3 vectors produced by pass 28 Test12= 2.59D-13 1.00D-09 XBig12= 1.31D-13 1.50D-08. 3 vectors produced by pass 29 Test12= 2.59D-13 1.00D-09 XBig12= 3.74D-13 2.18D-08. 3 vectors produced by pass 30 Test12= 2.59D-13 1.00D-09 XBig12= 1.11D-13 1.26D-08. 3 vectors produced by pass 31 Test12= 2.59D-13 1.00D-09 XBig12= 4.88D-13 2.58D-08. 3 vectors produced by pass 32 Test12= 2.59D-13 1.00D-09 XBig12= 1.12D-13 1.26D-08. 3 vectors produced by pass 33 Test12= 2.59D-13 1.00D-09 XBig12= 4.09D-13 2.39D-08. 3 vectors produced by pass 34 Test12= 2.59D-13 1.00D-09 XBig12= 5.46D-14 8.27D-09. 3 vectors produced by pass 35 Test12= 2.59D-13 1.00D-09 XBig12= 2.75D-13 2.20D-08. 3 vectors produced by pass 36 Test12= 2.59D-13 1.00D-09 XBig12= 9.26D-14 1.35D-08. 3 vectors produced by pass 37 Test12= 2.59D-13 1.00D-09 XBig12= 2.05D-13 1.63D-08. 3 vectors produced by pass 38 Test12= 2.59D-13 1.00D-09 XBig12= 1.67D-13 1.36D-08. 3 vectors produced by pass 39 Test12= 2.59D-13 1.00D-09 XBig12= 1.94D-13 1.76D-08. 3 vectors produced by pass 40 Test12= 2.59D-13 1.00D-09 XBig12= 1.54D-13 1.35D-08. 3 vectors produced by pass 41 Test12= 2.59D-13 1.00D-09 XBig12= 1.32D-13 1.13D-08. 3 vectors produced by pass 42 Test12= 2.59D-13 1.00D-09 XBig12= 1.01D-13 1.03D-08. 3 vectors produced by pass 43 Test12= 2.59D-13 1.00D-09 XBig12= 1.04D-13 1.03D-08. 3 vectors produced by pass 44 Test12= 2.59D-13 1.00D-09 XBig12= 9.14D-14 1.07D-08. 3 vectors produced by pass 45 Test12= 2.59D-13 1.00D-09 XBig12= 1.15D-13 1.24D-08. 3 vectors produced by pass 46 Test12= 2.59D-13 1.00D-09 XBig12= 1.97D-13 2.00D-08. 3 vectors produced by pass 47 Test12= 2.59D-13 1.00D-09 XBig12= 9.31D-14 7.87D-09. 3 vectors produced by pass 48 Test12= 2.59D-13 1.00D-09 XBig12= 2.30D-13 1.97D-08. 3 vectors produced by pass 49 Test12= 2.59D-13 1.00D-09 XBig12= 1.46D-13 1.50D-08. 3 vectors produced by pass 50 Test12= 2.59D-13 1.00D-09 XBig12= 1.37D-13 1.26D-08. 3 vectors produced by pass 51 Test12= 2.59D-13 1.00D-09 XBig12= 1.91D-13 1.45D-08. 3 vectors produced by pass 52 Test12= 2.59D-13 1.00D-09 XBig12= 1.49D-13 1.43D-08. 3 vectors produced by pass 53 Test12= 2.59D-13 1.00D-09 XBig12= 1.36D-13 1.62D-08. 3 vectors produced by pass 54 Test12= 2.59D-13 1.00D-09 XBig12= 8.50D-14 8.95D-09. 3 vectors produced by pass 55 Test12= 2.59D-13 1.00D-09 XBig12= 8.56D-14 1.17D-08. 3 vectors produced by pass 56 Test12= 2.59D-13 1.00D-09 XBig12= 5.81D-14 8.48D-09. 3 vectors produced by pass 57 Test12= 2.59D-13 1.00D-09 XBig12= 2.13D-13 1.46D-08. 3 vectors produced by pass 58 Test12= 2.59D-13 1.00D-09 XBig12= 1.71D-13 1.29D-08. 3 vectors produced by pass 59 Test12= 2.59D-13 1.00D-09 XBig12= 9.87D-14 8.90D-09. 3 vectors produced by pass 60 Test12= 2.59D-13 1.00D-09 XBig12= 2.03D-13 2.04D-08. 3 vectors produced by pass 61 Test12= 2.59D-13 1.00D-09 XBig12= 5.81D-14 7.30D-09. 3 vectors produced by pass 62 Test12= 2.59D-13 1.00D-09 XBig12= 1.13D-13 1.03D-08. 3 vectors produced by pass 63 Test12= 2.59D-13 1.00D-09 XBig12= 1.74D-13 1.30D-08. 3 vectors produced by pass 64 Test12= 2.59D-13 1.00D-09 XBig12= 1.35D-13 1.20D-08. 3 vectors produced by pass 65 Test12= 2.59D-13 1.00D-09 XBig12= 1.66D-13 1.22D-08. 3 vectors produced by pass 66 Test12= 2.59D-13 1.00D-09 XBig12= 9.58D-14 1.13D-08. 3 vectors produced by pass 67 Test12= 2.59D-13 1.00D-09 XBig12= 1.08D-13 1.12D-08. 3 vectors produced by pass 68 Test12= 2.59D-13 1.00D-09 XBig12= 1.69D-13 1.83D-08. 3 vectors produced by pass 69 Test12= 2.59D-13 1.00D-09 XBig12= 1.78D-13 1.51D-08. 3 vectors produced by pass 70 Test12= 2.59D-13 1.00D-09 XBig12= 7.73D-14 9.60D-09. 3 vectors produced by pass 71 Test12= 2.59D-13 1.00D-09 XBig12= 1.22D-13 1.15D-08. 3 vectors produced by pass 72 Test12= 2.59D-13 1.00D-09 XBig12= 1.33D-13 1.11D-08. 3 vectors produced by pass 73 Test12= 2.59D-13 1.00D-09 XBig12= 1.67D-13 1.42D-08. 3 vectors produced by pass 74 Test12= 2.59D-13 1.00D-09 XBig12= 4.74D-14 7.28D-09. 3 vectors produced by pass 75 Test12= 2.59D-13 1.00D-09 XBig12= 8.98D-14 1.25D-08. 3 vectors produced by pass 76 Test12= 2.59D-13 1.00D-09 XBig12= 7.76D-14 7.57D-09. 3 vectors produced by pass 77 Test12= 2.59D-13 1.00D-09 XBig12= 9.57D-14 9.70D-09. 3 vectors produced by pass 78 Test12= 2.59D-13 1.00D-09 XBig12= 1.64D-13 1.59D-08. 3 vectors produced by pass 79 Test12= 2.59D-13 1.00D-09 XBig12= 5.52D-14 7.47D-09. 3 vectors produced by pass 80 Test12= 2.59D-13 1.00D-09 XBig12= 9.29D-14 9.58D-09. 3 vectors produced by pass 81 Test12= 2.59D-13 1.00D-09 XBig12= 1.71D-13 1.35D-08. 3 vectors produced by pass 82 Test12= 2.59D-13 1.00D-09 XBig12= 8.00D-14 8.95D-09. 3 vectors produced by pass 83 Test12= 2.59D-13 1.00D-09 XBig12= 1.24D-13 9.91D-09. 3 vectors produced by pass 84 Test12= 2.59D-13 1.00D-09 XBig12= 1.09D-13 1.25D-08. 3 vectors produced by pass 85 Test12= 2.59D-13 1.00D-09 XBig12= 1.41D-13 1.26D-08. 3 vectors produced by pass 86 Test12= 2.59D-13 1.00D-09 XBig12= 5.89D-14 8.61D-09. 3 vectors produced by pass 87 Test12= 2.59D-13 1.00D-09 XBig12= 9.28D-14 1.10D-08. 3 vectors produced by pass 88 Test12= 2.59D-13 1.00D-09 XBig12= 7.99D-14 1.15D-08. 3 vectors produced by pass 89 Test12= 2.59D-13 1.00D-09 XBig12= 1.04D-13 1.03D-08. 3 vectors produced by pass 90 Test12= 2.59D-13 1.00D-09 XBig12= 7.83D-14 7.38D-09. 3 vectors produced by pass 91 Test12= 2.59D-13 1.00D-09 XBig12= 1.12D-13 1.10D-08. 3 vectors produced by pass 92 Test12= 2.59D-13 1.00D-09 XBig12= 1.36D-13 1.27D-08. 3 vectors produced by pass 93 Test12= 2.59D-13 1.00D-09 XBig12= 1.09D-13 1.04D-08. 3 vectors produced by pass 94 Test12= 2.59D-13 1.00D-09 XBig12= 1.26D-13 1.06D-08. 3 vectors produced by pass 95 Test12= 2.59D-13 1.00D-09 XBig12= 1.04D-13 9.96D-09. 3 vectors produced by pass 96 Test12= 2.59D-13 1.00D-09 XBig12= 6.86D-14 9.36D-09. 3 vectors produced by pass 97 Test12= 2.59D-13 1.00D-09 XBig12= 1.34D-13 1.20D-08. 3 vectors produced by pass 98 Test12= 2.59D-13 1.00D-09 XBig12= 2.09D-13 1.44D-08. 3 vectors produced by pass 99 Test12= 2.59D-13 1.00D-09 XBig12= 9.69D-14 9.49D-09. 3 vectors produced by pass100 Test12= 2.59D-13 1.00D-09 XBig12= 2.50D-13 1.53D-08. 3 vectors produced by pass101 Test12= 2.59D-13 1.00D-09 XBig12= 1.70D-13 1.54D-08. 3 vectors produced by pass102 Test12= 2.59D-13 1.00D-09 XBig12= 1.99D-13 1.63D-08. 3 vectors produced by pass103 Test12= 2.59D-13 1.00D-09 XBig12= 1.23D-13 1.06D-08. 3 vectors produced by pass104 Test12= 2.59D-13 1.00D-09 XBig12= 1.93D-13 1.70D-08. 3 vectors produced by pass105 Test12= 2.59D-13 1.00D-09 XBig12= 8.78D-14 8.56D-09. 3 vectors produced by pass106 Test12= 2.59D-13 1.00D-09 XBig12= 1.36D-13 1.23D-08. 3 vectors produced by pass107 Test12= 2.59D-13 1.00D-09 XBig12= 8.06D-14 8.40D-09. 3 vectors produced by pass108 Test12= 2.59D-13 1.00D-09 XBig12= 1.49D-13 1.19D-08. 3 vectors produced by pass109 Test12= 2.59D-13 1.00D-09 XBig12= 9.31D-14 8.39D-09. 3 vectors produced by pass110 Test12= 2.59D-13 1.00D-09 XBig12= 9.62D-14 9.54D-09. 3 vectors produced by pass111 Test12= 2.59D-13 1.00D-09 XBig12= 1.33D-13 1.09D-08. 3 vectors produced by pass112 Test12= 2.59D-13 1.00D-09 XBig12= 5.15D-14 7.64D-09. 3 vectors produced by pass113 Test12= 2.59D-13 1.00D-09 XBig12= 2.22D-13 1.56D-08. 3 vectors produced by pass114 Test12= 2.59D-13 1.00D-09 XBig12= 9.23D-14 8.50D-09. 3 vectors produced by pass115 Test12= 2.59D-13 1.00D-09 XBig12= 1.72D-13 1.63D-08. 3 vectors produced by pass116 Test12= 2.59D-13 1.00D-09 XBig12= 9.03D-14 9.03D-09. 3 vectors produced by pass117 Test12= 2.59D-13 1.00D-09 XBig12= 1.08D-13 1.10D-08. 3 vectors produced by pass118 Test12= 2.59D-13 1.00D-09 XBig12= 1.61D-13 1.38D-08. 3 vectors produced by pass119 Test12= 2.59D-13 1.00D-09 XBig12= 1.12D-13 1.10D-08. 3 vectors produced by pass120 Test12= 2.59D-13 1.00D-09 XBig12= 1.09D-13 1.23D-08. 3 vectors produced by pass121 Test12= 2.59D-13 1.00D-09 XBig12= 1.33D-13 1.10D-08. 3 vectors produced by pass122 Test12= 2.59D-13 1.00D-09 XBig12= 2.04D-13 1.32D-08. 3 vectors produced by pass123 Test12= 2.59D-13 1.00D-09 XBig12= 1.19D-13 1.06D-08. 3 vectors produced by pass124 Test12= 2.59D-13 1.00D-09 XBig12= 1.49D-13 1.14D-08. 3 vectors produced by pass125 Test12= 2.59D-13 1.00D-09 XBig12= 1.07D-13 9.62D-09. 3 vectors produced by pass126 Test12= 2.59D-13 1.00D-09 XBig12= 1.82D-13 1.21D-08. 3 vectors produced by pass127 Test12= 2.59D-13 1.00D-09 XBig12= 7.91D-14 9.66D-09. 3 vectors produced by pass128 Test12= 2.59D-13 1.00D-09 XBig12= 1.52D-13 1.11D-08. 3 vectors produced by pass129 Test12= 2.59D-13 1.00D-09 XBig12= 1.17D-13 1.03D-08. 3 vectors produced by pass130 Test12= 2.59D-13 1.00D-09 XBig12= 1.13D-13 9.80D-09. 3 vectors produced by pass131 Test12= 2.59D-13 1.00D-09 XBig12= 4.87D-14 7.50D-09. 3 vectors produced by pass132 Test12= 2.59D-13 1.00D-09 XBig12= 1.24D-13 1.25D-08. 3 vectors produced by pass133 Test12= 2.59D-13 1.00D-09 XBig12= 8.17D-14 7.83D-09. 3 vectors produced by pass134 Test12= 2.59D-13 1.00D-09 XBig12= 7.09D-14 9.52D-09. 3 vectors produced by pass135 Test12= 2.59D-13 1.00D-09 XBig12= 1.12D-13 1.24D-08. 3 vectors produced by pass136 Test12= 2.59D-13 1.00D-09 XBig12= 1.38D-13 1.20D-08. 3 vectors produced by pass137 Test12= 2.59D-13 1.00D-09 XBig12= 2.34D-13 1.65D-08. 3 vectors produced by pass138 Test12= 2.59D-13 1.00D-09 XBig12= 1.49D-13 1.19D-08. 3 vectors produced by pass139 Test12= 2.59D-13 1.00D-09 XBig12= 1.22D-13 1.22D-08. 3 vectors produced by pass140 Test12= 2.59D-13 1.00D-09 XBig12= 1.30D-13 1.77D-08. 1 vectors produced by pass141 Test12= 2.59D-13 1.00D-09 XBig12= 2.88D-14 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1428 with 132 vectors. Isotropic polarizability for W= 0.000000 645.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.91997 2.92648 2.92985 2.93120 2.93469 2.94033 2.94741 2.96537 2.96844 2.96913 2.98094 2.98295 2.98624 2.98722 2.98949 2.99422 3.00960 3.01421 3.01618 3.01934 3.02530 3.03318 3.04074 3.04248 3.04931 3.05241 3.05430 3.06439 3.06669 3.06767 3.07243 3.07372 3.08224 3.08350 3.09044 3.09565 3.10040 3.10202 3.10884 3.11132 3.11222 3.12314 3.12561 3.12980 3.13393 3.13711 3.13898 3.14421 3.14923 3.15128 3.15543 3.15995 3.16180 3.16428 3.16491 3.16661 3.16850 3.17203 3.17334 3.17696 3.17799 3.18150 3.18430 3.18631 3.18767 3.18992 3.19583 3.19699 3.19816 3.19961 3.20230 3.20435 3.20636 3.20849 3.21149 3.21490 3.21748 3.22340 3.22532 3.22794 3.22897 3.23128 3.23245 3.23651 3.23879 3.24184 3.24586 3.24734 3.24937 3.25057 3.25433 3.25628 3.26102 3.26431 3.26611 3.27159 3.27714 3.27802 3.28382 3.28642 3.28888 3.29495 3.29683 3.29932 3.30274 3.30410 3.31155 3.31345 3.31715 3.31972 3.32249 3.32497 3.32781 3.32921 3.33205 3.33362 3.33435 3.33669 3.34141 3.34215 3.34517 3.34684 3.34868 3.35298 3.35418 3.35578 3.35855 3.36564 3.36830 3.37748 3.38515 3.38734 3.39207 3.40060 3.40167 3.41265 3.41446 3.42374 3.42737 3.43077 3.43337 3.43762 3.44468 3.44589 3.45457 3.45870 3.46627 3.47117 3.47457 3.47660 3.48504 3.48770 3.49146 3.49601 3.50756 3.50992 3.51618 3.51723 3.52201 3.52413 3.53043 3.53636 3.54356 3.54985 3.55110 3.55604 3.55895 3.56950 3.57821 3.58228 3.58438 3.59420 3.59706 3.59917 3.60654 3.61134 3.61651 3.62326 3.62747 3.63144 3.63437 3.63587 3.63899 3.64094 3.64388 3.65232 3.65675 3.67095 3.67997 3.68952 3.69234 3.69800 3.71152 3.71463 3.71658 3.71829 3.72655 3.73201 3.74014 3.74608 3.75147 3.75744 3.75845 3.77314 3.77643 3.78284 3.79536 3.79946 3.80462 3.81954 3.83160 3.83567 3.84205 3.84490 3.86523 3.86957 3.87066 3.88898 3.89418 3.89956 3.90820 3.92121 3.92321 3.93171 3.93827 3.95187 3.95478 3.96681 3.97848 3.99004 3.99813 4.00421 4.01399 4.01883 4.03363 4.03758 4.04018 4.05733 4.07312 4.07897 4.09211 4.09578 4.12329 4.13299 4.14045 4.16506 4.17584 4.18328 4.19382 4.20663 4.22553 4.24663 4.26014 4.27074 4.28089 4.28167 4.29706 4.30774 4.31908 4.34160 4.37211 4.37440 4.38412 4.39511 4.40464 4.43176 4.44381 4.45006 4.46021 4.46681 4.49846 4.52384 4.53119 4.60593 4.63977 4.64813 4.69899 4.73287 4.73639 4.76532 4.77475 4.78967 4.79607 4.80311 4.80704 4.82297 4.82387 4.83182 4.83558 4.84361 4.84613 4.85245 4.90814 4.92024 4.93738 4.96645 4.98346 4.98685 4.99271 5.00495 5.02559 5.04426 5.06339 5.09860 5.11272 5.12717 5.16518 5.17110 5.17918 5.18703 5.19723 5.20454 5.21233 5.22573 5.24055 5.25430 5.26833 5.28927 5.30641 5.33086 5.33776 5.38012 5.38405 5.39753 5.39933 5.41085 5.49464 5.50824 5.51306 5.55216 5.59534 5.63446 5.64867 5.66545 5.67049 5.72614 5.75135 5.75338 5.82888 5.86680 5.94169 5.94418 6.16355 6.25353 6.33565 6.37527 6.39671 6.44673 6.48055 6.54111 6.58031 6.61049 6.65586 6.67356 6.71740 6.76535 6.79979 6.81275 6.85289 6.92481 6.98924 6.99620 7.11081 7.31712 7.33229 7.64397 7.81240 7.98108 9.43555 9.61238 10.13885 14.76482 14.77403 14.77987 14.78261 14.78698 14.83216 14.86869 14.87550 14.90583 14.96767 15.00739 15.75505 22.64799 22.90983 23.19508 23.21171 23.27378 23.34673 23.40770 23.71222 24.09085 34.68308 34.71759 34.73560 34.74589 34.75052 34.75181 34.76254 34.76937 34.77268 34.78265 34.78374 34.78805 34.78951 34.79341 34.79941 34.80347 34.81067 34.81478 34.84795 34.88269 34.88813 34.89183 34.95252 35.00385 35.01504 35.02280 35.02443 35.03633 35.05563 35.06496 35.07376 35.08014 35.09896 43.13002 43.15470 43.17046 43.18965 43.19310 43.19919 43.20348 43.20859 43.23229 43.24326 43.24968 43.65968 43.76835 43.94456 117.93077 117.93924 117.98828 117.99406 117.99730 117.99763 118.00159 118.00443 118.01052 118.01432 118.01485 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 40 41 42 43 B B B B B B B B B B B B I I I I I I I I I I I C C H H C C C C H C H C H H S O O O H H 0.005270 0.315579 0.074831 0.065130 -0.118962 -0.132633 0.033731 0.033600 -0.100371 -0.164897 -0.185471 -0.049532 -0.102359 0.138831 -0.086795 -0.088686 -0.088131 -0.105161 0.173537 -0.085393 -0.084275 -0.085785 -0.101120 -0.206624 -0.109678 0.064550 0.095662 0.037332 -0.192882 -0.103975 -0.123822 0.132021 -0.154003 0.130269 -0.057238 0.142639 0.148169 0.857547 -0.455905 -0.434404 -0.290199 0.207908 0.051697 -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 25 28 29 30 31 33 35 38 39 40 41 B B B B B B B B B B B B I I I I I I I I I I I C C C C C C C C S O O O 0.005270 0.315579 0.074831 0.065130 -0.118962 -0.132633 0.033731 0.033600 -0.100371 -0.164897 -0.185471 -0.049532 -0.102359 0.138831 -0.086795 -0.088686 -0.088131 -0.105161 0.225234 -0.085393 -0.084275 -0.085785 -0.101120 -0.110962 -0.045129 0.037332 -0.060860 0.026294 0.018817 -0.005834 -0.057238 0.857547 -0.455905 -0.434404 -0.082291 -1.00000 776.314 2.492 566.456 -5.682 -16.009 594.706 1201.127 17.760 1070.947 -18.213 -64.721 1193.591 -2.2213 -0.0010 0.0001 0.0006 1.1940 1.8937 8.9289 11.6382 16.3840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9233 11.6351 16.3829 39.9425 45.3965 52.0037 53.1895 56.0985 56.3863 57.4127 60.5787 61.9495 62.4354 66.8133 67.9705 68.4329 69.7899 71.4577 72.4941 74.3923 77.8543 78.8416 80.7982 96.3548 117.5487 124.8772 127.8327 139.2178 143.2861 143.5310 143.8865 148.6548 150.1751 151.4999 162.3296 174.7564 196.8631 232.3164 265.0467 300.8280 324.5077 358.4664 361.3705 370.0212 373.3220 382.1996 395.3682 405.2528 419.6556 445.9900 475.3212 482.4599 497.1996 529.8460 543.1898 555.6693 556.4840 561.4079 563.8180 570.1603 572.5597 618.6006 649.5636 651.2229 652.4742 659.7114 675.7243 696.1194 707.3240 712.6914 715.2241 719.8264 739.4681 744.2469 765.3695 769.4934 775.0238 793.3952 800.2555 836.4311 839.7741 845.5499 854.9830 864.0734 872.7479 890.4247 902.3571 904.4801 906.1089 911.8303 917.3131 924.8867 941.6152 965.3076 989.4767 994.9262 1002.3201 1021.9521 1038.1409 1110.4628 1127.6209 1139.4524 1142.6477 1190.6705 1214.7660 1250.7235 1291.0741 1338.2755 1344.7827 1383.6454 1407.0720 1447.0114 1533.2436 1601.9747 1635.6496 1689.1465 3130.8773 3172.6142 3180.1345 3194.6607 3208.9498 3209.9351 3783.5737 21.7903 6.3578 18.5445 4.7685 10.9501 95.6889 71.0070 53.1439 96.5084 72.5546 112.0300 54.1525 34.3817 82.3091 103.7774 95.0658 116.3223 79.7634 108.4715 84.0003 34.7132 32.9086 53.8005 15.4426 10.8927 3.6526 61.9727 50.0541 105.2615 88.6988 103.0526 105.7922 104.1677 114.4556 85.4676 2.7532 6.3065 2.2035 2.5036 9.3461 6.2495 6.7478 7.0870 10.9217 11.3035 5.8806 6.9631 4.8138 3.6927 5.6296 1.6255 4.6436 6.3822 1.0497 4.8719 10.5524 8.1210 8.9977 10.0772 9.1506 5.9405 10.0146 10.8379 7.1604 10.6620 10.3490 4.6103 8.5208 7.3140 8.0860 10.6222 10.5487 4.6646 8.5412 8.2234 10.1262 10.3331 9.3338 11.1470 1.9970 9.5446 4.6284 1.2996 6.8927 6.3803 3.6550 9.8517 6.8165 6.1614 4.4290 6.7034 9.9066 7.3537 4.3794 1.3255 1.3269 1.3635 1.1133 3.1938 3.9083 4.8487 1.2643 1.3429 5.2639 1.3793 2.3028 1.9437 1.3370 2.9426 1.4625 10.5142 2.7947 2.2242 6.2281 5.3325 5.8122 1.0861 1.0875 1.0888 1.0874 1.0927 1.0941 1.0655 0.0010 0.0005 0.0029 0.0045 0.0133 0.1525 0.1184 0.0985 0.1808 0.1409 0.2422 0.1224 0.0790 0.2165 0.2825 0.2623 0.3338 0.2400 0.3359 0.2739 0.1240 0.1205 0.2069 0.0845 0.0887 0.0336 0.5967 0.5716 1.2733 1.0766 1.2570 1.3774 1.3841 1.5478 1.3269 0.0495 0.1440 0.0701 0.1036 0.4983 0.3877 0.5109 0.5453 0.8810 0.9282 0.5061 0.6413 0.4658 0.3832 0.6597 0.2164 0.6368 0.9296 0.1736 0.8469 1.9197 1.4817 1.6709 1.8874 1.7526 1.1474 2.2579 2.6943 1.7891 2.6743 2.6537 1.2403 2.4327 2.1560 2.4198 3.2015 3.2204 1.5028 2.7874 2.8382 3.5327 3.6569 3.4617 4.2059 0.8231 3.9658 1.9497 0.5597 3.0321 2.8633 1.7074 4.7263 3.2856 2.9805 2.1696 3.3234 4.9929 3.8415 2.4044 0.7646 0.7739 0.8071 0.6850 2.0280 2.8395 3.6324 0.9672 1.0330 4.3969 1.1992 2.1225 1.9089 1.4108 3.1354 1.6497 12.2648 3.4477 3.0807 9.4171 8.4055 9.7707 6.2727 6.4491 6.4877 6.5387 6.6296 6.6421 8.9869 0.5900 0.5608 0.6206 1.5840 0.9870 0.0567 0.0322 0.1782 0.0013 0.0166 0.0373 1.1391 0.4603 0.3873 0.2646 0.4204 0.0004 0.0112 0.0584 0.0146 0.0519 1.1880 1.6984 1.2147 2.1379 5.2141 3.6159 4.7219 0.0003 0.1060 0.0752 0.0441 0.4409 0.0340 4.1635 5.3184 6.0632 35.2093 55.4557 7.9647 14.6888 45.3086 27.6545 0.5046 10.1156 10.8169 8.2512 12.0217 3.1734 12.3684 1104.7753 120.3145 2.3852 0.7650 22.0845 5.0641 43.6429 12.5854 24.3047 15.6352 4.6284 95.4873 6.4926 0.2248 1.9478 2.3694 209.3786 77.7375 1.0634 4.2882 0.8735 0.7656 11.1231 9.7987 6.8551 9.6654 8.0954 1.0136 390.3757 11.4461 3.4628 45.4618 0.8016 12.2629 17.3541 5.5973 7.9226 2.3161 13.2414 11.2787 8.5277 116.7290 133.6587 234.4721 2.2173 131.9405 1.2782 18.4466 1.2375 43.6887 61.3542 65.8147 45.2107 421.5506 32.5035 6.3681 17.7082 5.8000 25.6865 5.1550 172.2744 17.5034 14.7454 5.9873 177.6654 2.5076 2.8721 2.7876 7.4918 0.8157 1.8261 0.1336 107.6538 -0.00 -0.04 -0.03 -0.00 -0.06 -0.04 0.02 -0.04 -0.03 -0.00 0.01 0.01 -0.03 -0.01 -0.00 -0.04 -0.01 -0.01 -0.02 -0.04 -0.03 0.03 -0.04 -0.02 0.02 -0.01 -0.00 0.04 -0.01 -0.00 0.00 -0.01 -0.01 -0.04 -0.04 -0.03 -0.00 -0.06 -0.04 0.06 -0.07 -0.04 -0.00 0.06 0.04 -0.06 0.02 0.01 -0.09 0.01 0.01 -0.05 -0.06 -0.04 0.08 -0.06 -0.04 0.05 0.01 0.01 0.09 0.01 0.01 0.01 0.01 0.01 -0.09 -0.06 -0.04 -0.00 -0.06 -0.04 -0.00 -0.08 -0.05 0.00 -0.13 -0.08 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.04 0.03 0.00 0.00 0.00 -0.01 0.13 0.08 -0.01 0.03 0.01 0.00 0.09 0.06 0.01 -0.05 -0.02 -0.00 0.15 0.10 -0.01 0.18 0.11 0.01 0.11 0.07 -0.00 0.28 0.18 -0.02 0.30 0.18 -0.07 0.34 0.19 0.13 0.29 0.23 0.18 0.27 0.24 0.08 -0.07 -0.05 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 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