Gaussian 09 GINC-R1I7N13 RCHATAIN AlCo4-Eoh-b3lyp-ls-pcmbb. From the converged PCo4 structure ES64L-G09RevE.01 18-May-2018 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 285 285 C1[X(Al2Co4H3O70W18)] C1[X(Al2Co4H3O70W18)] UB3LYP Gen FOpt #p opt ub3lyp gen pseudo=read scrf=(PCM,solvent=h2o) guess=read scf=xqc 4718.773876000001 -14 10 AuxInfo=1/1/N:78;79;1;2;3;4;72;73;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;74;75;76;77;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97/rA:97CoCoCoCoHHHOOOOOOOOO1O1O3O3O4O4O3O3O3O4OOOOOOOOOOO1O1OOOOO1O1OOOOO1O1OOOOO1O1OOO1O1OOO1O1O1O1OOOOOOOOO1O1OOAl4Al4WWWWWWWWWWWWWWWWWW/rB:;;;;;;s2;s1;s3;s4;;;;;;;;;s1s2s3;s1s2s4;;;;;;;;;;;;;;;;;;;;;;;s4;s3;;;;;;;;;;;;;;;s3;s4;;;;;;;s1;s2;s3;s4;s6s7;s4s5;;;;;s18s20s22s24;s19s21s23s25;s8s14s16s18s38s76;s9s15s17s19s39s77;s24s30s32s52s70s74;s25s31s33s53s71s75;s22s26s28s42s44s46;s23s27s29s43s45s47;s12s46s48s50s66;s13s47s49s51s67;s22s28s30s64s66s68;s23s29s31s65s67s69;s11s14s18s26s40s63;s10s15s19s27s41s62;s34s50s52s54s56;s25s35s51s53s55s57;s12s34s36s38s40;s13s35s37s39s41;s24s32s56s58s60s76;s25s33s57s59s61s77;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/ichec/work/scratch/tmp/1529522/Gau-10084.inp" -scrdir="/ichec/work/scratch/tmp/1529522/" chk=AlCo4-Eoh-b3lyp-ls-pcmbb.chk nprocs=24 mem=50GB #p opt ub3lyp gen pseudo=read scrf=(PCM,solvent=h2o) guess=read scf=xq 1/14=-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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=1,74=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=1,74=-5,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/14=-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=1/1 99/9=1/99 AlCo4-Eoh-b3lyp-ls-pcmbb. From the converged PCo4 structure 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 59 59 59 59 1 1 1 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 27 27 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 58.9331978 58.9331978 58.9331978 58.9331978 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 26.9815413 26.9815413 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 183.9510000 7 7 7 7 1 1 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 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 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Initialization pass. 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 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 1 1 2 3 4 4 4 4 4 4 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 19 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 40 41 41 42 43 44 45 46 46 47 47 48 49 50 50 51 51 52 52 53 53 54 55 56 56 57 57 58 59 60 61 62 63 64 65 66 66 67 67 68 69 70 71 74 75 76 76 77 77 20 68 20 20 11 21 44 61 71 73 73 43 72 62 72 80 81 91 90 86 94 87 95 80 90 81 91 80 81 78 80 79 81 91 78 79 78 88 79 85 89 78 82 96 79 83 97 84 90 85 91 84 88 85 89 82 88 83 89 82 96 83 97 92 94 93 95 94 95 80 94 81 95 90 94 91 95 84 85 84 85 84 86 85 87 86 87 86 92 87 93 82 92 83 93 92 93 92 96 93 97 96 97 96 97 91 90 88 89 86 88 87 89 88 89 82 83 82 83 80 96 81 97 2.0787 2.0857 2.0797 2.0452 2.0276 1.9646 1.988 1.9414 1.9342 1.8719 0.9685 1.9613 0.9806 1.9271 0.9815 1.7863 1.7836 1.8205 1.8553 1.9301 1.948 1.9367 1.9353 2.0014 1.92 2.0176 1.9086 1.7576 1.756 1.7912 2.2345 1.7954 2.2487 2.2445 1.7672 1.7823 1.7919 2.2386 1.7949 2.2456 2.2444 1.7963 2.2547 2.2547 1.7851 2.2538 2.2552 1.9347 1.9233 1.9298 1.9324 1.9061 2.0229 1.9102 2.0165 1.9544 1.9173 1.9574 1.9175 1.9524 1.9575 1.9559 1.954 1.9437 1.9334 1.9241 1.956 1.7515 1.7492 2.0638 1.8886 2.0608 1.8848 2.0489 1.8867 2.0591 1.8864 1.7548 1.7681 1.8691 1.8194 2.012 1.9132 2.0654 1.883 1.7508 1.7492 1.9198 1.9592 1.9595 1.9209 2.0692 1.8831 2.0136 1.9204 1.7508 1.7512 1.8811 2.0729 1.92 2.0139 1.7552 1.7553 1.794 1.811 1.7688 1.7469 1.7572 1.7558 1.8961 2.051 1.8836 2.0629 1.7868 1.7843 1.7936 1.8113 1.755 1.7548 1.9266 1.9458 1.9149 1.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 20 11 11 11 11 21 21 21 44 44 61 61 71 4 86 87 80 81 78 79 79 81 1 1 1 2 2 3 4 78 79 79 85 78 78 82 79 79 83 84 85 84 85 82 83 82 83 92 93 80 81 90 91 6 4 84 85 86 87 82 83 92 93 4 7 86 87 1 4 6 4 80 81 18 18 18 20 20 22 19 19 19 21 21 23 8 8 8 8 8 14 14 14 14 16 16 16 18 18 38 9 9 9 9 9 15 15 15 15 17 17 17 19 19 39 24 24 24 24 30 30 30 30 32 32 32 52 52 70 25 25 25 25 31 31 31 31 33 33 33 53 53 71 26 26 26 26 28 28 28 42 42 44 23 23 23 23 27 27 27 27 29 29 29 43 43 45 12 12 12 12 46 46 46 48 48 50 13 13 13 13 47 47 47 49 49 51 22 22 22 22 22 28 28 28 28 30 30 30 64 64 66 23 23 23 23 23 29 29 29 29 31 31 31 65 65 67 11 11 11 11 14 14 14 26 26 40 10 10 10 10 10 15 15 15 15 19 19 27 27 41 34 34 34 34 50 50 50 52 52 54 35 35 35 35 51 51 51 53 53 55 12 12 12 12 34 34 34 36 36 38 13 13 13 13 35 35 35 37 37 39 24 24 24 24 32 32 32 32 56 56 56 58 58 60 25 25 25 25 33 33 33 33 57 57 57 59 59 61 1 4 4 4 4 4 4 4 4 4 4 4 4 11 12 13 14 15 18 19 19 19 20 20 20 20 20 20 21 22 23 23 23 24 24 24 25 25 25 26 27 28 29 30 31 32 33 34 35 38 39 40 41 43 44 46 47 50 51 52 53 56 57 61 62 66 67 68 71 72 73 76 77 78 78 78 78 78 78 79 79 79 79 79 79 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 82 82 82 82 82 82 82 82 82 82 82 82 82 82 83 83 83 83 83 83 83 83 83 83 83 83 83 83 84 84 84 84 84 84 84 84 84 84 85 85 85 85 85 85 85 85 85 85 85 85 85 85 86 86 86 86 86 86 86 86 86 86 87 87 87 87 87 87 87 87 87 87 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 89 89 89 89 89 89 89 89 89 89 89 89 89 89 89 90 90 90 90 90 90 90 90 90 90 91 91 91 91 91 91 91 91 91 91 91 91 91 91 92 92 92 92 92 92 92 92 92 92 93 93 93 93 93 93 93 93 93 93 94 94 94 94 94 94 94 94 94 94 95 95 95 95 95 95 95 95 95 95 96 96 96 96 96 96 96 96 96 96 96 96 96 96 97 97 97 97 97 97 97 97 97 97 97 97 97 97 68 21 44 71 73 44 61 71 61 73 71 73 73 90 94 95 90 91 80 81 91 91 2 3 78 3 78 78 79 88 85 89 89 82 96 96 83 97 97 90 91 88 89 88 89 96 97 94 95 94 95 94 95 85 84 86 87 92 93 92 93 96 97 97 91 88 89 88 83 7 5 96 97 20 22 24 22 24 24 21 23 25 23 25 25 14 16 18 38 76 16 18 38 76 18 38 76 38 76 76 15 17 19 39 77 17 19 39 77 19 39 77 39 77 77 30 32 52 70 32 52 70 74 52 70 74 70 74 74 31 33 53 71 33 53 71 75 53 71 75 71 75 75 28 42 44 46 42 44 46 44 46 46 27 29 45 47 29 43 45 47 43 45 47 45 47 47 46 48 50 66 48 50 66 50 66 66 47 49 51 67 49 51 67 51 67 67 28 30 64 66 68 30 64 66 68 64 66 68 66 68 68 29 31 65 67 69 31 65 67 69 65 67 69 67 69 69 14 26 40 63 26 40 63 40 63 63 15 19 27 41 62 19 27 41 62 27 41 41 62 62 50 52 54 56 52 54 56 54 56 56 51 53 55 57 53 55 57 55 57 57 34 36 38 40 36 38 40 38 40 40 35 37 39 41 37 39 41 39 41 41 32 56 60 76 56 58 60 76 58 60 76 60 76 76 33 57 61 77 57 59 61 77 59 61 77 61 77 77 93.9139 86.3586 85.6701 91.8053 94.3177 86.7964 90.8607 91.4081 92.4013 93.6756 90.0428 88.4764 88.1475 133.4195 152.1577 154.7846 116.8569 114.9562 120.1041 121.3446 121.6759 94.9327 96.068 98.9713 118.734 99.2526 119.0622 120.0226 122.6018 120.3259 121.8079 121.2291 95.0437 121.8211 121.6 93.8585 119.6369 119.6446 93.2414 148.9354 150.4804 116.2982 114.9609 150.3147 149.5398 114.8154 113.9037 154.3415 151.8423 118.2389 118.6359 118.3946 117.199 97.0578 133.3879 118.0309 117.2099 152.9681 152.1134 117.9805 117.4822 117.8565 117.416 141.9077 97.6331 118.5669 118.6468 135.8189 141.9891 104.9437 104.4372 150.8143 148.3605 110.9563 107.3775 108.6545 111.2049 110.2858 108.2536 112.9092 107.8544 106.9844 112.0399 109.4752 107.3041 88.9553 103.1364 89.9326 162.9652 94.0074 97.6043 73.0954 83.6151 160.3405 163.9841 93.0533 100.6196 73.2556 87.4609 88.0946 89.6995 103.4308 88.4077 161.5621 94.3765 97.0406 73.4087 82.5703 160.376 164.931 94.1457 100.6449 73.3639 87.5033 87.7115 85.9649 74.7005 73.1636 89.13 159.8975 86.2904 93.3661 99.1532 82.93 91.8158 98.532 162.277 94.2857 103.2471 86.9777 75.4496 72.8568 85.9036 161.9354 87.6261 92.6697 98.3597 83.2719 90.2538 98.2436 158.719 97.2342 103.762 159.5619 99.0685 88.6743 85.6567 100.3862 93.7064 86.4165 100.9908 95.1674 163.5349 84.1073 75.3133 89.1407 74.4371 158.6797 97.1469 90.8554 85.031 102.1462 94.2984 84.1502 100.8986 95.5936 163.3803 88.4927 100.1667 84.7569 159.5908 99.4514 159.7342 90.2498 100.5397 100.1331 89.492 89.2395 100.0464 83.0665 158.8544 100.5023 159.5291 92.1288 99.5094 100.4422 88.4505 73.0096 87.729 163.9991 73.182 89.5905 160.5803 97.2742 83.3174 88.3536 100.915 88.8502 94.0842 93.378 103.0503 162.413 73.3921 87.3029 164.6326 73.3374 89.0208 160.226 97.1915 82.5653 89.4777 100.6958 87.9136 94.5352 93.6941 103.2543 162.0754 94.3545 89.2871 163.55 104.218 158.2884 85.405 98.118 85.1427 101.7169 92.0772 94.215 88.8238 90.568 163.1281 100.9342 75.5064 159.0157 84.4633 102.0333 84.1914 74.5382 85.0722 97.0765 95.7801 83.1311 159.0797 99.936 88.8496 88.1535 99.4808 159.7169 100.2404 92.96 100.242 85.2138 160.5481 100.4451 88.7711 88.935 100.5167 160.4599 98.8566 90.6374 98.8507 83.6949 99.8744 159.3714 88.3744 100.1111 89.422 159.3006 100.4711 100.0719 91.3988 83.2558 100.0763 158.9908 89.1635 99.595 88.623 159.5485 100.368 100.4235 91.8618 74.6057 73.1993 89.397 85.7745 82.5744 98.5561 91.4734 159.6983 94.0183 162.5279 86.8619 103.1294 99.4396 93.5201 75.4524 72.9129 85.2748 87.3949 83.2536 97.9961 91.0083 162.2061 97.6979 158.1835 87.2554 103.9496 98.167 92.2771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 11 21 44 43 62 24 25 23 19 24 25 11 21 44 43 62 24 25 23 19 24 25 4 4 4 6 7 82 83 85 91 96 97 4 4 4 6 7 82 83 85 91 96 97 61 73 71 72 72 74 75 43 62 58 59 61 73 71 72 72 74 75 43 62 58 59 21 11 11 2 1 30 31 27 10 32 33 21 11 11 2 1 30 31 27 10 32 33 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.2194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6763 177.4753 169.9236 169.8585 185.1181 185.3374 181.2542 189.758 173.1617 173.4485 178.2162 179.5744 178.3539 178.0194 182.0493 192.8922 169.9151 169.8567 178.5028 192.4808 170.9079 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 D454 68 68 68 20 21 44 71 73 90 11 44 61 71 79 11 21 61 73 85 84 21 44 71 73 11 21 61 73 11 44 61 71 91 4 4 4 4 94 94 94 94 86 86 86 86 95 95 95 95 87 87 87 87 90 90 90 90 90 80 80 80 80 91 91 91 91 91 81 81 81 81 81 80 80 80 78 78 78 78 78 81 81 81 91 91 91 79 79 79 79 79 91 91 91 91 91 79 79 79 79 81 81 81 81 1 1 1 2 2 2 3 3 3 4 4 4 88 88 88 78 78 78 78 78 85 85 85 89 89 89 79 79 79 79 89 89 89 89 79 79 79 79 79 85 85 85 85 85 82 82 82 96 96 96 78 78 78 78 96 96 96 96 78 78 78 78 82 82 82 82 83 83 83 97 97 97 79 79 79 79 97 97 97 97 79 79 79 79 83 83 83 83 90 90 90 90 84 84 84 84 91 91 91 91 91 85 85 85 85 85 88 88 88 88 84 84 84 84 84 89 89 89 89 89 85 85 85 85 85 88 88 88 88 88 82 82 82 82 82 89 89 89 89 89 83 83 83 83 83 96 96 96 96 96 82 82 82 82 82 97 97 97 97 97 83 83 83 83 83 94 94 94 94 92 92 92 92 95 95 95 95 93 93 93 93 94 94 94 94 94 80 80 80 80 95 95 95 95 95 81 81 81 81 94 94 94 94 90 90 90 90 95 95 95 95 95 91 91 91 91 6 6 6 6 4 4 4 4 86 86 86 86 84 84 84 84 87 87 87 87 87 85 85 85 85 92 92 92 92 86 86 86 86 93 93 93 93 87 87 87 87 92 92 92 92 92 82 82 82 82 93 93 93 93 93 83 83 83 83 96 96 96 96 92 92 92 92 92 97 97 97 97 93 93 93 93 93 4 4 4 4 4 7 7 7 7 88 88 88 88 86 86 86 86 86 89 89 89 89 87 87 87 87 87 1 1 1 1 1 4 4 4 4 4 96 96 96 96 96 80 80 80 80 80 97 97 97 97 97 81 81 81 81 81 1 1 1 1 4 4 4 4 11 4 4 4 4 21 4 4 4 4 43 44 4 4 4 4 4 4 4 4 4 4 4 4 62 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 44 44 44 44 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 61 61 61 61 61 62 62 62 62 66 66 66 66 66 66 66 66 66 67 67 67 67 67 67 67 67 67 68 68 68 68 68 71 71 71 71 71 76 76 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 77 77 77 20 20 20 68 11 11 11 11 61 21 21 21 21 73 44 44 44 44 72 71 61 61 61 61 71 71 71 71 73 73 73 73 72 90 90 90 90 86 86 86 86 94 94 94 94 87 87 87 87 95 95 95 95 80 80 80 80 80 90 90 90 90 81 81 81 81 81 91 91 91 91 91 78 78 78 80 80 80 80 80 79 79 79 79 79 79 81 81 81 81 81 81 81 81 81 81 91 91 91 91 91 91 91 91 78 78 78 78 78 78 78 78 78 79 79 79 78 78 78 88 88 88 88 88 79 79 79 79 79 79 85 85 85 85 85 85 85 85 89 89 89 89 89 89 89 89 89 89 78 78 78 78 78 78 82 82 82 82 82 82 82 82 96 96 96 96 96 96 96 96 79 79 79 79 79 79 83 83 83 83 83 83 83 83 97 97 97 97 97 97 97 97 84 84 84 84 90 90 90 90 85 85 85 85 85 91 91 91 91 91 84 84 84 84 88 88 88 88 88 85 85 85 85 85 89 89 89 89 89 82 82 82 82 82 88 88 88 88 88 83 83 83 83 83 89 89 89 89 89 82 82 82 82 82 96 96 96 96 96 83 83 83 83 83 97 97 97 97 97 92 92 92 92 94 94 94 94 93 93 93 93 95 95 95 95 80 80 80 80 80 94 94 94 94 81 81 81 81 81 95 95 95 95 90 90 90 90 94 94 94 94 91 91 91 91 91 95 95 95 95 85 85 85 85 84 84 84 84 84 84 84 84 86 86 86 86 85 85 85 85 85 87 87 87 87 86 86 86 86 92 92 92 92 87 87 87 87 93 93 93 93 82 82 82 82 82 92 92 92 92 83 83 83 83 83 93 93 93 93 92 92 92 92 96 96 96 96 96 93 93 93 93 97 97 97 97 97 97 97 97 97 97 91 91 91 91 86 86 86 86 88 88 88 88 88 87 87 87 87 89 89 89 89 89 88 88 88 88 88 83 83 83 83 83 80 80 80 80 80 96 96 96 96 96 81 81 81 81 81 97 97 97 97 97 2 3 78 88 90 90 90 90 97 79 79 79 79 5 84 84 84 84 7 83 97 97 97 97 83 83 83 83 5 5 5 5 6 14 26 40 63 46 48 50 66 34 36 38 40 47 49 51 67 35 37 39 41 8 16 18 38 76 11 26 40 63 9 17 19 39 77 10 19 27 41 62 20 22 24 8 14 16 38 76 21 23 25 21 23 25 9 15 17 39 77 9 15 17 39 77 10 15 27 41 10 15 27 41 18 22 24 18 22 24 18 22 24 19 23 25 18 20 24 28 30 64 66 68 19 21 25 19 21 25 27 29 45 47 27 29 45 47 29 31 65 67 69 29 31 65 67 69 18 20 22 18 20 22 30 32 52 70 30 32 52 70 32 56 60 76 32 56 60 76 19 21 23 19 21 23 31 33 53 71 31 33 53 71 33 57 61 77 33 57 61 77 28 42 44 46 11 14 40 63 23 29 43 45 47 10 15 19 41 62 26 42 44 46 22 30 64 66 68 23 27 43 45 47 23 31 65 67 69 24 32 52 70 74 22 28 64 66 68 25 33 53 71 75 23 29 65 67 69 24 30 52 70 74 24 56 58 60 76 25 31 53 71 75 25 57 59 61 77 50 52 54 56 12 36 38 40 51 53 55 57 13 37 39 41 8 14 16 18 76 12 34 36 40 9 15 17 19 77 13 35 37 41 11 14 26 63 12 34 36 38 10 15 19 27 62 13 35 37 39 27 29 45 47 26 28 42 46 26 28 42 44 12 48 50 66 23 27 29 43 45 13 49 51 67 12 46 48 66 34 52 54 56 13 47 49 67 35 53 55 57 24 30 32 70 74 34 50 54 56 25 31 33 71 75 35 51 55 57 34 50 52 54 24 32 58 60 76 35 51 53 55 25 33 59 61 77 25 33 57 59 77 10 15 27 41 12 46 48 50 22 28 30 64 68 13 47 49 51 23 29 31 65 69 22 28 30 64 66 25 31 33 53 75 8 14 16 18 38 24 32 56 58 60 9 15 17 19 39 25 33 57 59 61 -175.0327 84.5697 -47.0533 63.6151 -153.5937 -66.5365 115.1096 26.832 137.4342 -137.3156 136.8253 44.4682 -45.5958 124.2115 68.8051 155.3908 -113.8808 -25.2545 67.3249 -138.0866 -72.4859 -159.3152 18.923 107.0687 156.0821 69.6819 -21.1802 -109.6544 -98.3602 -12.4328 79.8763 169.9684 -67.1811 -164.4266 37.0022 107.0535 -64.9067 -130.6317 130.0355 30.2384 -43.9689 -29.883 -129.0927 41.3135 130.9657 129.1855 -130.2829 -31.8023 35.2483 31.9271 130.5227 -36.0229 -129.0387 82.6303 -174.2557 -7.6168 -82.013 -16.386 -81.8077 17.2543 81.6934 173.1413 -78.9459 177.5574 9.4822 84.2694 23.3235 78.2867 -9.403 -24.417 -84.8313 -179.5804 -59.0324 179.2519 62.3765 49.16 138.0886 -165.7924 -133.6273 -44.8543 56.6704 -178.9879 -63.8292 -62.9415 61.4001 176.5588 -49.207 -139.3679 168.56 133.6011 45.245 82.837 -7.3239 -59.396 -94.3549 177.289 44.8236 139.4834 -45.8671 -132.3443 -86.9943 7.6655 -177.685 95.8378 -118.1915 1.2567 121.3622 -1.9217 117.5266 -122.3679 120.3271 -120.2246 -0.1191 -118.1787 119.8036 0.8874 -179.2654 59.1744 -62.1275 -137.5 45.0073 168.3176 134.4921 -49.0964 -61.3891 63.4738 -176.3369 178.8072 -56.3299 63.8595 45.8052 -139.8139 -45.1436 132.2709 177.656 -7.963 86.7073 -95.8782 139.8568 -44.4774 -166.4632 -133.1054 50.1098 7.6124 -176.7218 61.2925 94.6503 -82.1346 179.0059 -59.1753 62.6929 -62.6518 59.1671 -178.9648 -44.5789 140.9783 -131.9184 48.8574 -175.8731 9.6842 96.7874 -82.4368 -141.1122 132.1492 -49.4178 44.1568 -9.6629 -96.4015 82.0315 175.6061 178.862 56.1963 -65.6111 65.3692 -57.2965 -179.1039 47.6737 -136.5515 136.1197 -45.2234 174.7012 -9.5241 -96.8529 81.804 136.5549 -136.1505 44.2801 -48.2228 9.5333 96.8278 -82.7415 -175.2444 75.2102 -122.7783 -21.8592 142.6707 22.6299 -77.3911 -141.8756 127.0056 -69.9005 -85.0005 120.2428 19.1473 -144.7256 -18.7707 84.5912 69.9891 144.9075 -119.8623 -14.0128 -175.9508 82.1549 -81.3469 6.5435 14.0982 173.5209 80.9502 -83.5313 9.7541 25.2923 179.6443 -78.2261 85.1607 -9.8522 -22.7456 -177.424 -84.6139 79.2818 58.4454 74.215 131.803 -30.4431 -134.4468 -59.0923 -66.3211 134.4763 -132.3048 30.3346 -58.0113 -71.3073 -130.9595 27.7406 132.0736 56.3689 68.7297 -136.8545 129.7785 -32.4336 -12.2972 -28.6206 -86.713 76.3033 179.9885 12.3028 86.8497 179.822 -76.6657 27.6074 12.0376 25.7631 86.0148 -73.6639 -177.6105 -12.03 -86.0693 177.0621 72.8245 -27.8294 -29.5025 36.5427 -127.9749 131.8282 29.945 128.8938 -130.5723 -38.1441 30.7357 -42.2214 130.5707 -130.6555 -30.2264 -129.3572 130.3597 38.7236 9.7755 74.4443 171.7623 0.2206 -87.7003 15.681 85.8929 -173.931 -73.4207 -8.4798 -74.4086 -170.9824 0.4279 88.5047 -19.5869 -86.6168 173.8801 72.9291 16.1387 -73.6774 86.7543 -171.6585 -87.6427 -20.3447 172.6158 71.7227 -11.2555 75.0072 -1.4558 -86.7783 176.586 88.0324 20.0746 -171.8756 -70.9772 -45.0259 144.1001 47.2359 -130.6998 -40.3378 159.9824 58.6432 -110.1209 -86.6284 74.5178 174.6377 -16.435 87.6551 -172.2881 17.2383 -71.9717 1.3417 86.5945 -75.0062 -176.6886 10.4152 -87.9833 171.9397 -20.364 70.9081 -29.7238 41.3234 -129.1179 130.6689 28.9714 -131.9732 127.9511 -38.4295 30.0473 -38.6074 129.127 -130.5437 -30.659 130.772 -130.4174 41.8673 -2.5729 -89.4744 73.525 -0.024 171.609 24.2514 89.4516 -171.246 -70.2776 1.0912 88.6591 -75.7091 -2.602 -173.211 -16.0604 -88.4084 171.1135 72.054 -88.4466 -21.9876 70.6971 171.6639 1.9974 -74.0989 -172.2191 -3.228 88.5271 88.4561 16.5133 -72.0983 -171.1636 -0.9486 75.8572 173.0587 0.2063 -89.0649 30.8793 -44.4338 29.7717 -142.9291 118.0747 -46.8323 -143.593 45.1251 130.8563 -11.8309 74.5162 174.1641 -85.2192 -1.3305 -75.5506 86.6443 -172.4883 -13.2855 20.8311 -72.5678 -173.6562 86.9588 -0.7758 74.0461 -88.5838 170.8278 9.7226 -20.1464 52.8679 -107.8402 149.9542 -8.7094 -27.7168 -114.4918 47.6758 -24.1788 146.2277 -30.0649 68.0852 -134.2428 59.6894 133.0068 -58.8771 -73.661 -132.2456 134.1982 30.2567 31.3317 -70.1456 135.8929 -56.8785 -130.3167 58.5061 73.8026 131.5112 -131.1002 -26.656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 582 582 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 113050 NPrTT= 692493 LenC2= 81847 LenP2D= 268740. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1515 RedAO= T EigKep= 1.29D-04 NBF= 1515 NBsUse= 1515 1.00D-06 EigRej= -1.00D+00 NBFU= 1515 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 582 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00418 0.00443 0.00507 0.00518 0.00532 0.00545 0.00669 0.00678 0.00714 0.00738 0.00767 0.00877 0.01034 0.01037 0.01084 0.01093 0.01123 0.01136 0.01153 0.01165 0.01204 0.01225 0.01234 0.01278 0.01316 0.01354 0.01366 0.01424 0.01491 0.01515 0.01599 0.01636 0.01670 0.01718 0.01844 0.01908 0.01984 0.02027 0.02158 0.02213 0.02317 0.02334 0.02507 0.02582 0.02744 0.02828 0.02959 0.03093 0.03151 0.03278 0.03385 0.03461 0.03568 0.03618 0.03729 0.03825 0.03875 0.03960 0.04027 0.04385 0.04538 0.04566 0.04727 0.04841 0.04929 0.04969 0.05166 0.05413 0.05530 0.05873 0.06329 0.06524 0.06777 0.07029 0.07067 0.07486 0.07608 0.07717 0.07811 0.07989 0.08021 0.08251 0.08503 0.08560 0.08600 0.08672 0.08784 0.08897 0.09050 0.09158 0.09283 0.09429 0.09454 0.09617 0.09686 0.09802 0.09892 0.10275 0.10627 0.10709 0.10845 0.10896 0.11099 0.11140 0.11275 0.11330 0.11448 0.11522 0.11655 0.11692 0.11845 0.11910 0.12080 0.12100 0.12123 0.12262 0.12347 0.12421 0.12653 0.12679 0.12746 0.12922 0.12970 0.13020 0.13231 0.13387 0.13477 0.13590 0.13631 0.13913 0.14067 0.14107 0.14211 0.14422 0.14471 0.14605 0.14748 0.14848 0.15040 0.15124 0.15155 0.15308 0.15368 0.15439 0.15566 0.15695 0.15770 0.15883 0.15959 0.15998 0.16043 0.16137 0.16220 0.16307 0.16370 0.16431 0.16519 0.16568 0.16737 0.16774 0.16897 0.16954 0.17102 0.17120 0.17148 0.17281 0.17371 0.17427 0.17450 0.17569 0.17604 0.17652 0.17678 0.17849 0.17891 0.17937 0.18094 0.18161 0.18259 0.18371 0.18421 0.18469 0.18570 0.18807 0.18904 0.18979 0.19010 0.19067 0.19162 0.19258 0.19306 0.19472 0.19691 0.19816 0.20201 0.20308 0.20344 0.20624 0.20852 0.20913 0.21040 0.21231 0.21349 0.21559 0.21839 0.21907 0.22299 0.22361 0.22501 0.22546 0.22789 0.22899 0.23127 0.23343 0.23418 0.23521 0.23570 0.23599 0.23650 0.23711 0.23817 0.23839 0.23857 0.24104 0.24193 0.24260 0.24283 0.24343 0.24542 0.24573 0.24818 0.24855 0.25034 0.25158 0.25268 0.25372 0.25519 0.25933 0.25969 0.26020 0.26160 0.26294 0.26324 0.26582 0.27368 0.27569 0.29446 0.31024 0.33708 0.33899 0.34120 0.36473 0.36746 0.37183 0.38243 0.38378 0.38848 0.39506 0.41477 0.42178 0.42203 0.42387 0.42415 0.42483 0.42509 0.42545 0.42559 0.42692 0.43088 0.43144 0.43169 0.43322 0.43420 0.43694 0.44157 0.49063 0.49251 0.53703 0.54759 0.95550 1.15595 2.13960 3.17020 5.55659 RFO step: Lambda=-4.66375404D-07. 1 2 0.00021267 0.00000008 0.00000005 0.00000001 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 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 A331 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 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2.79645 1.69640 1.44117 1.56190 1.75746 1.53439 1.64958 1.63518 1.80222 2.82887 1.64646 1.55841 2.85465 1.81915 2.76293 1.49029 1.71203 1.48668 1.77557 1.60679 1.64420 1.54993 1.58062 2.84687 1.76149 1.31801 2.77568 1.47431 1.78078 1.46954 1.30102 1.48489 1.69414 1.67207 1.45095 2.77661 1.74421 1.55065 1.53870 1.73640 2.78757 1.74942 1.62240 1.74942 1.48709 2.80200 1.75314 1.54946 1.55211 1.75442 2.80044 1.72539 1.58202 1.72532 1.46052 1.74322 2.78138 1.54238 1.74711 1.56082 2.78038 1.75363 1.74662 1.59536 1.45307 1.74669 2.77492 1.55606 1.73830 1.54689 2.78459 1.75175 1.75271 1.60329 1.30219 1.27742 1.56014 1.49748 1.44095 1.71948 1.59606 2.78780 1.64104 2.83631 1.51656 1.80000 1.73576 1.63247 1.31690 1.27269 1.48829 1.52535 1.45299 1.71039 1.58821 2.83103 1.70507 2.76090 1.52292 1.81423 1.71327 1.61080 3.09292 3.15313 3.09727 2.96476 2.96381 3.23012 3.23515 3.16343 3.31142 3.02166 3.02729 3.11022 3.13354 3.11275 3.10669 3.17745 3.36655 2.96537 2.96473 3.11553 3.35936 2.98295 -3.05478 1.47694 -0.82065 1.10926 -2.68128 -1.16148 2.00895 0.46837 2.39856 -2.39724 2.38742 0.77573 -0.79668 2.17003 1.20164 2.71289 -1.98697 -0.43966 1.17583 -2.40926 -1.26495 -2.78077 0.32995 1.86824 2.72444 1.21643 -0.36923 -1.91386 -1.71421 -0.21447 1.39640 2.96930 -1.17341 -2.86924 0.64612 1.87122 -1.13283 -2.28030 2.26933 0.52759 -0.76774 -0.52137 -2.25270 0.72110 2.28614 2.25536 -2.27327 -0.55448 0.61631 0.55652 2.27738 -0.62978 -2.25286 1.44219 -3.04127 -0.13291 -1.43119 -0.28595 -1.42785 0.30054 1.42597 3.02176 -1.37800 3.09868 0.16541 1.47068 0.40630 1.36615 -0.16404 -0.42588 -1.48056 -3.13468 -1.02990 3.12862 1.08915 0.85745 2.41012 -2.89169 -2.33167 -0.78285 0.98898 -3.12386 -1.11377 -1.09881 1.07154 3.08163 -0.85881 -2.43256 2.94110 2.33162 0.78933 1.44596 -0.12778 -1.03731 -1.64679 3.09411 0.78246 2.43450 -0.80033 -2.30970 -1.51828 0.13376 -3.10107 1.67274 -2.06272 0.02184 2.11832 -0.03339 2.05118 -2.13554 2.10039 -2.09823 -0.00176 -2.06213 2.09121 0.01597 -3.12869 1.03298 -1.08454 -2.39962 0.78553 2.94032 2.34781 -0.85731 -1.07154 1.10804 -3.07800 3.12099 -0.98261 1.11453 0.79965 -2.44000 -0.78765 2.30870 3.10070 -0.13895 1.51341 -1.67343 2.44069 -0.77631 -2.90450 -2.32320 0.87417 0.13283 -3.08416 1.07083 1.65213 -1.43369 3.12474 -1.03243 1.09521 -1.09377 1.03224 -3.12330 -0.77850 2.45982 -2.30261 0.85137 -3.06918 0.16913 1.68989 -1.43931 -2.46249 2.30707 -0.86255 0.77087 -0.16864 -1.68227 1.43129 3.06472 3.12197 0.98097 -1.14472 1.14080 -1.00021 -3.12589 0.83158 -2.38350 2.37557 -0.78967 3.04884 -0.16623 -1.69035 1.42759 2.38357 -2.37613 0.77325 -0.84149 0.16640 1.68989 -1.44391 -3.05865 1.31102 -2.14340 -0.38206 2.48982 0.39537 -1.34967 -2.47572 2.21729 -1.21959 -1.48332 2.09886 0.33429 -2.52544 -0.32787 1.47562 1.22096 2.52859 -2.09209 -0.24311 -3.07055 1.43392 -1.41956 0.11418 0.24561 3.02848 1.41274 -1.45780 0.17022 0.44159 3.13553 -1.36503 1.48618 -0.17191 -0.39620 -3.09623 -1.47648 1.38400 1.01940 1.29397 2.29964 -0.53213 -2.34715 -1.03079 -1.15655 2.34765 -2.30838 0.52970 -1.01208 -1.24337 -2.28534 0.48482 2.30573 0.98357 1.19860 -2.38913 2.26459 -0.56662 -0.21465 -0.49882 -1.51316 1.33166 3.14146 0.21481 1.51580 3.13864 -1.33798 0.48175 0.21008 0.44886 1.50136 -1.28595 -3.10010 -0.20998 -1.50234 3.09026 1.27103 -0.48599 -0.51570 0.63733 -2.23451 2.30006 0.52312 2.25016 -2.27828 -0.66438 0.53625 -0.73637 2.27874 -2.28045 -0.52725 -2.25744 2.27546 0.67577 0.16638 1.29872 2.99778 0.00331 -1.53113 0.27468 1.49990 -3.03502 -1.28071 -0.14761 -1.29880 -2.98442 0.00734 1.54441 -0.34141 -1.51163 3.03484 1.27293 0.27902 -1.28630 1.51389 -2.99595 -1.52901 -0.35534 3.01329 1.25226 -0.19633 1.30923 -0.02544 -1.51470 3.08206 1.53639 0.35067 -2.99985 -1.23885 -0.78588 2.51486 0.82429 -2.28115 -0.70415 2.79202 1.02266 -1.91755 -1.51226 1.30022 3.04820 -0.29184 1.53030 -3.00628 0.30141 -1.25548 0.02338 1.51145 -1.30934 -3.08388 0.18195 -1.53544 3.00106 -0.35518 1.23771 -0.51901 0.72089 -2.25404 2.28014 0.50615 -2.30295 2.23367 -0.67011 0.52432 -0.67400 2.25362 -2.27842 -0.53498 2.28251 -2.27610 0.73080 -0.04546 -1.56194 1.28293 -0.00476 2.99533 0.42360 1.56186 -2.98801 -1.22593 0.01889 1.54741 -1.32130 -0.04620 -3.02291 -0.28082 -1.54280 2.98665 1.25768 -1.54342 -0.38358 1.23430 2.99638 0.03452 -1.29376 -3.00560 -0.05886 1.54505 1.54367 0.28812 -1.25844 -2.98749 -0.01657 1.32396 3.02048 0.00434 -1.55450 0.53923 -0.77525 0.51917 -2.49431 2.06107 -0.81732 -2.50590 0.78749 2.28392 -0.20582 1.30124 3.04028 -1.48684 -0.02398 -1.31924 1.51202 -3.01046 -0.23518 0.36309 -1.26660 -3.03085 1.51776 -0.01351 1.29236 -1.54597 2.98163 0.16865 -0.35067 0.92346 -1.88191 2.61712 -0.14863 -0.48390 -1.99871 0.83172 -0.42155 2.55160 -0.52524 1.18798 -2.34328 1.04145 2.32107 -1.02752 -1.28538 -2.30784 2.34228 0.52804 0.54697 -1.22359 2.37197 -0.99269 -2.27442 1.02119 1.28842 2.29548 -2.28803 -0.46513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000023 0.001383 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.690877e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 1 1 2 3 4 4 4 4 4 4 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 19 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 40 41 41 42 43 44 45 46 46 47 47 48 49 50 50 51 51 52 52 53 53 54 55 56 56 57 57 58 59 60 61 62 63 64 65 66 66 67 67 68 69 70 71 74 75 76 76 77 77 20 68 20 20 11 21 44 61 71 73 73 43 72 62 72 80 81 91 90 86 94 87 95 80 90 81 91 80 81 78 80 79 81 91 78 79 78 88 79 85 89 78 82 96 79 83 97 84 90 85 91 84 88 85 89 82 88 83 89 82 96 83 97 92 94 93 95 94 95 80 94 81 95 90 94 91 95 84 85 84 85 84 86 85 87 86 87 86 92 87 93 82 92 83 93 92 93 92 96 93 97 96 97 96 97 91 90 88 89 86 88 87 89 88 89 82 83 82 83 80 96 81 97 2.0789 2.0859 2.08 2.0454 2.0264 1.9653 1.9876 1.94 1.9344 1.8723 0.9684 1.9613 0.9806 1.927 0.9816 1.7862 1.7835 1.8208 1.8555 1.9299 1.9481 1.9367 1.9353 2.0007 1.9207 2.0178 1.9085 1.7576 1.7559 1.7913 2.2346 1.7955 2.2487 2.2443 1.7666 1.7818 1.7922 2.2387 1.7949 2.2455 2.2448 1.7964 2.2549 2.2546 1.7852 2.2539 2.2548 1.9351 1.9224 1.9299 1.9325 1.9056 2.0235 1.9102 2.0166 1.955 1.9168 1.9571 1.9176 1.9518 1.9581 1.9559 1.9539 1.9437 1.9336 1.924 1.9559 1.7515 1.7492 2.0641 1.8885 2.0608 1.8847 2.049 1.8867 2.0589 1.8866 1.7548 1.768 1.8691 1.8195 2.012 1.9133 2.0654 1.8831 1.7509 1.7493 1.9198 1.9592 1.9595 1.9211 2.069 1.8832 2.0137 1.9203 1.7509 1.7512 1.8812 2.0728 1.9199 2.0139 1.7552 1.7553 1.7939 1.8113 1.7688 1.7468 1.7572 1.7558 1.8962 2.051 1.8836 2.0629 1.7869 1.7842 1.7936 1.8113 1.755 1.7548 1.927 1.9455 1.915 1.9574 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 A275 A276 A277 A278 A279 A280 A281 A282 A283 A284 A285 A286 A287 A288 A289 A290 A291 A292 A293 A294 A295 A296 A297 A298 A299 A300 A301 A302 A303 A304 A305 A306 A307 A308 A309 20 11 11 11 11 21 21 21 44 44 61 61 71 4 86 87 80 81 78 79 79 81 1 1 1 2 2 3 4 78 79 79 85 78 78 82 79 79 83 84 85 84 85 82 83 82 83 92 93 80 81 90 91 6 4 84 85 86 87 82 83 92 93 4 7 86 87 1 4 6 4 80 81 18 18 18 20 20 22 19 19 19 21 21 23 8 8 8 8 8 14 14 14 14 16 16 16 18 18 38 9 9 9 9 9 15 15 15 15 17 17 17 19 19 39 24 24 24 24 30 30 30 30 32 32 32 52 52 70 25 25 25 25 31 31 31 31 33 33 33 53 53 71 26 26 26 26 28 28 28 42 42 44 23 23 23 23 27 27 27 27 29 29 29 43 43 45 12 12 12 12 46 46 46 48 48 50 13 13 13 13 47 47 47 49 49 51 22 22 22 22 22 28 28 28 28 30 30 30 64 64 66 23 23 23 23 23 29 29 29 29 31 31 31 65 65 67 11 11 11 11 14 14 14 26 26 40 10 10 10 10 10 15 15 15 15 19 19 27 27 41 34 34 34 34 50 50 50 52 52 54 35 35 35 35 51 51 51 53 53 55 12 12 12 12 34 34 34 36 36 38 13 13 13 13 35 35 35 37 37 39 24 24 24 24 32 32 32 32 56 56 56 58 58 60 25 25 25 25 33 33 33 33 57 57 57 59 59 61 1 4 4 4 4 4 4 4 4 4 4 4 4 11 12 13 14 15 18 19 19 19 20 20 20 20 20 20 21 22 23 23 23 24 24 24 25 25 25 26 27 28 29 30 31 32 33 34 35 38 39 40 41 43 44 46 47 50 51 52 53 56 57 61 62 66 67 68 71 72 73 76 77 78 78 78 78 78 78 79 79 79 79 79 79 80 80 80 80 80 80 80 80 80 80 80 80 80 80 80 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 82 82 82 82 82 82 82 82 82 82 82 82 82 82 83 83 83 83 83 83 83 83 83 83 83 83 83 83 84 84 84 84 84 84 84 84 84 84 85 85 85 85 85 85 85 85 85 85 85 85 85 85 86 86 86 86 86 86 86 86 86 86 87 87 87 87 87 87 87 87 87 87 88 88 88 88 88 88 88 88 88 88 88 88 88 88 88 89 89 89 89 89 89 89 89 89 89 89 89 89 89 89 90 90 90 90 90 90 90 90 90 90 91 91 91 91 91 91 91 91 91 91 91 91 91 91 92 92 92 92 92 92 92 92 92 92 93 93 93 93 93 93 93 93 93 93 94 94 94 94 94 94 94 94 94 94 95 95 95 95 95 95 95 95 95 95 96 96 96 96 96 96 96 96 96 96 96 96 96 96 97 97 97 97 97 97 97 97 97 97 97 97 97 97 68 21 44 71 73 44 61 71 61 73 71 73 73 90 94 95 90 91 80 81 91 91 2 3 78 3 78 78 79 88 85 89 89 82 96 96 83 97 97 90 91 88 89 88 89 96 97 94 95 94 95 94 95 85 84 86 87 92 93 92 93 96 97 97 91 88 89 88 83 7 5 96 97 20 22 24 22 24 24 21 23 25 23 25 25 14 16 18 38 76 16 18 38 76 18 38 76 38 76 76 15 17 19 39 77 17 19 39 77 19 39 77 39 77 77 30 32 52 70 32 52 70 74 52 70 74 70 74 74 31 33 53 71 33 53 71 75 53 71 75 71 75 75 28 42 44 46 42 44 46 44 46 46 27 29 45 47 29 43 45 47 43 45 47 45 47 47 46 48 50 66 48 50 66 50 66 66 47 49 51 67 49 51 67 51 67 67 28 30 64 66 68 30 64 66 68 64 66 68 66 68 68 29 31 65 67 69 31 65 67 69 65 67 69 67 69 69 14 26 40 63 26 40 63 40 63 63 15 19 27 41 62 19 27 41 62 27 41 41 62 62 50 52 54 56 52 54 56 54 56 56 51 53 55 57 53 55 57 55 57 57 34 36 38 40 36 38 40 38 40 40 35 37 39 41 37 39 41 39 41 41 32 56 60 76 56 58 60 76 58 60 76 60 76 76 33 57 61 77 57 59 61 77 59 61 77 61 77 77 93.8791 86.3645 85.6687 91.7879 94.2997 86.8215 90.849 91.3831 92.3912 93.6816 90.0714 88.5014 88.1409 133.4016 152.1727 154.7858 116.8581 114.9445 120.1087 121.3437 121.6841 94.9351 96.0405 98.9268 118.7549 99.2185 119.0926 120.0533 122.624 120.2898 121.8045 121.228 95.0354 121.8236 121.5776 93.8474 119.6403 119.6473 93.2521 148.9625 150.4729 116.2836 114.9563 150.3161 149.5495 114.803 113.9081 154.3406 151.8607 118.2428 118.6312 118.3924 117.1919 97.0665 133.4079 118.0209 117.2064 152.9602 152.113 117.9839 117.4764 117.8609 117.4101 141.9233 97.6413 118.5699 118.6546 135.8728 141.955 104.9398 104.4458 150.8154 148.3761 110.9501 107.3576 108.6516 111.2299 110.2957 108.2464 112.9232 107.8564 106.9931 112.0368 109.4488 107.3095 88.978 103.1329 89.9389 162.9768 93.9819 97.6308 73.0972 83.6384 160.3342 164.0013 93.0624 100.6009 73.2534 87.4522 88.0714 89.7092 103.4384 88.4119 161.5676 94.3583 97.0445 73.4084 82.5702 160.3724 164.9253 94.1359 100.6472 73.3638 87.4979 87.7189 85.9508 74.7181 73.1568 89.1342 159.9039 86.2762 93.3248 99.1312 82.9535 91.846 98.5527 162.2766 94.2931 103.2492 86.9931 75.436 72.8636 85.9145 161.9415 87.6503 92.6606 98.366 83.2686 90.2476 98.2376 158.7361 97.2163 103.7601 159.5694 99.0472 88.6214 85.6545 100.4079 93.7298 86.4481 101.0011 95.1548 163.525 84.11 75.3262 89.1262 74.4317 158.6945 97.1381 90.8499 85.0268 102.1408 94.2998 84.1558 100.905 95.6073 163.3592 88.4923 100.1827 84.7555 159.5756 99.4456 159.7413 90.2507 100.5387 100.1323 89.4903 89.2412 100.0476 83.0682 158.852 100.5001 159.5345 92.1186 99.5068 100.4456 88.4573 73.0044 87.7593 163.977 73.1752 89.5747 160.606 97.2445 83.3008 88.3252 100.9215 88.8786 94.1025 93.3783 103.062 162.3831 73.3925 87.2998 164.6202 73.3244 89.0373 160.2257 97.1959 82.5723 89.4908 100.6936 87.9118 94.5166 93.6895 103.2592 162.0823 94.3456 89.2792 163.5532 104.2304 158.3022 85.3931 98.0964 85.1737 101.7302 92.0654 94.2088 88.8063 90.5619 163.1163 100.9245 75.5167 159.0315 84.4712 102.0318 84.1956 74.5441 85.0764 97.069 95.8013 83.1303 159.0854 99.936 88.8477 88.1598 99.4884 159.7171 100.2364 92.9584 100.2335 85.2052 160.5439 100.4487 88.7779 88.9292 100.521 160.4538 98.8558 90.6422 98.8526 83.683 99.8789 159.3625 88.3743 100.1034 89.4256 159.3025 100.4742 100.075 91.406 83.2551 100.0776 158.9908 89.1566 99.5961 88.6294 159.5469 100.3683 100.4224 91.8625 74.6098 73.1913 89.3921 85.794 82.5655 98.5253 91.4552 159.7237 94.0255 162.5126 86.885 103.1307 99.4497 93.5275 75.4515 72.919 85.2726 87.3959 83.2487 97.9979 90.9971 162.2052 97.6941 158.1871 87.2582 103.9476 98.1648 92.292 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A310 A311 A312 A313 A314 A315 A316 A317 A318 A319 A320 A321 A322 A323 A324 A325 A326 A327 A328 A329 A330 11 21 44 43 62 24 25 23 19 24 25 11 21 44 43 62 24 25 23 19 24 4 4 4 6 7 82 83 85 91 96 97 4 4 4 6 7 82 83 85 91 96 61 73 71 72 72 74 75 43 62 58 59 61 73 71 72 72 74 75 43 62 58 21 11 11 2 1 30 31 27 10 32 33 21 11 11 2 1 30 31 27 10 32 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6642 177.4566 169.8431 169.7843 185.082 185.3591 181.2481 189.7307 173.1351 173.4493 178.204 179.5422 178.355 177.9878 182.0605 192.8911 169.9056 169.8654 178.5079 192.4773 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 D420 D421 D422 D423 D424 D425 D426 D427 D428 D429 D430 D431 D432 D433 D434 D435 D436 D437 D438 D439 D440 D441 D442 D443 D444 D445 D446 D447 D448 D449 D450 D451 D452 D453 68 68 68 20 21 44 71 73 90 11 44 61 71 79 11 21 61 73 85 84 21 44 71 73 11 21 61 73 11 44 61 71 91 4 4 4 4 94 94 94 94 86 86 86 86 95 95 95 95 87 87 87 87 90 90 90 90 90 80 80 80 80 91 91 91 91 91 81 81 81 81 81 80 80 80 78 78 78 78 78 81 81 81 91 91 91 79 79 79 79 79 91 91 91 91 91 79 79 79 79 81 81 81 81 1 1 1 2 2 2 3 3 3 4 4 4 88 88 88 78 78 78 78 78 85 85 85 89 89 89 79 79 79 79 89 89 89 89 79 79 79 79 79 85 85 85 85 85 82 82 82 96 96 96 78 78 78 78 96 96 96 96 78 78 78 78 82 82 82 82 83 83 83 97 97 97 79 79 79 79 97 97 97 97 79 79 79 79 83 83 83 83 90 90 90 90 84 84 84 84 91 91 91 91 91 85 85 85 85 85 88 88 88 88 84 84 84 84 84 89 89 89 89 89 85 85 85 85 85 88 88 88 88 88 82 82 82 82 82 89 89 89 89 89 83 83 83 83 83 96 96 96 96 96 82 82 82 82 82 97 97 97 97 97 83 83 83 83 83 94 94 94 94 92 92 92 92 95 95 95 95 93 93 93 93 94 94 94 94 94 80 80 80 80 95 95 95 95 95 81 81 81 81 94 94 94 94 90 90 90 90 95 95 95 95 95 91 91 91 91 6 6 6 6 4 4 4 4 86 86 86 86 84 84 84 84 87 87 87 87 87 85 85 85 85 92 92 92 92 86 86 86 86 93 93 93 93 87 87 87 87 92 92 92 92 92 82 82 82 82 93 93 93 93 93 83 83 83 83 96 96 96 96 92 92 92 92 92 97 97 97 97 93 93 93 93 93 4 4 4 4 4 7 7 7 7 88 88 88 88 86 86 86 86 86 89 89 89 89 87 87 87 87 87 1 1 1 1 1 4 4 4 4 4 96 96 96 96 96 80 80 80 80 80 97 97 97 97 97 81 81 81 81 1 1 1 1 4 4 4 4 11 4 4 4 4 21 4 4 4 4 43 44 4 4 4 4 4 4 4 4 4 4 4 4 62 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 43 43 43 43 44 44 44 44 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 52 52 52 52 52 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89 89 89 82 82 82 82 82 96 96 96 96 96 83 83 83 83 83 97 97 97 97 97 92 92 92 92 94 94 94 94 93 93 93 93 95 95 95 95 80 80 80 80 80 94 94 94 94 81 81 81 81 81 95 95 95 95 90 90 90 90 94 94 94 94 91 91 91 91 91 95 95 95 95 85 85 85 85 84 84 84 84 84 84 84 84 86 86 86 86 85 85 85 85 85 87 87 87 87 86 86 86 86 92 92 92 92 87 87 87 87 93 93 93 93 82 82 82 82 82 92 92 92 92 83 83 83 83 83 93 93 93 93 92 92 92 92 96 96 96 96 96 93 93 93 93 97 97 97 97 97 97 97 97 97 97 91 91 91 91 86 86 86 86 88 88 88 88 88 87 87 87 87 89 89 89 89 89 88 88 88 88 88 83 83 83 83 83 80 80 80 80 80 96 96 96 96 96 81 81 81 81 81 97 97 97 97 2 3 78 88 90 90 90 90 97 79 79 79 79 5 84 84 84 84 7 83 97 97 97 97 83 83 83 83 5 5 5 5 6 14 26 40 63 46 48 50 66 34 36 38 40 47 49 51 67 35 37 39 41 8 16 18 38 76 11 26 40 63 9 17 19 39 77 10 19 27 41 62 20 22 24 8 14 16 38 76 21 23 25 21 23 25 9 15 17 39 77 9 15 17 39 77 10 15 27 41 10 15 27 41 18 22 24 18 22 24 18 22 24 19 23 25 18 20 24 28 30 64 66 68 19 21 25 19 21 25 27 29 45 47 27 29 45 47 29 31 65 67 69 29 31 65 67 69 18 20 22 18 20 22 30 32 52 70 30 32 52 70 32 56 60 76 32 56 60 76 19 21 23 19 21 23 31 33 53 71 31 33 53 71 33 57 61 77 33 57 61 77 28 42 44 46 11 14 40 63 23 29 43 45 47 10 15 19 41 62 26 42 44 46 22 30 64 66 68 23 27 43 45 47 23 31 65 67 69 24 32 52 70 74 22 28 64 66 68 25 33 53 71 75 23 29 65 67 69 24 30 52 70 74 24 56 58 60 76 25 31 53 71 75 25 57 59 61 77 50 52 54 56 12 36 38 40 51 53 55 57 13 37 39 41 8 14 16 18 76 12 34 36 40 9 15 17 19 77 13 35 37 41 11 14 26 63 12 34 36 38 10 15 19 27 62 13 35 37 39 27 29 45 47 26 28 42 46 26 28 42 44 12 48 50 66 23 27 29 43 45 13 49 51 67 12 46 48 66 34 52 54 56 13 47 49 67 35 53 55 57 24 30 32 70 74 34 50 54 56 25 31 33 71 75 35 51 55 57 34 50 52 54 24 32 58 60 76 35 51 53 55 25 33 59 61 77 25 33 57 59 77 10 15 27 41 12 46 48 50 22 28 30 64 68 13 47 49 51 23 29 31 65 69 22 28 30 64 66 25 31 33 53 75 8 14 16 18 38 24 32 56 58 60 9 15 17 19 39 25 33 57 59 -175.0452 84.603 -47.0367 63.5711 -153.6383 -66.5562 115.0888 26.8195 137.4113 -137.3453 136.7987 44.4507 -45.6413 124.3048 68.8438 155.4336 -113.8482 -25.1972 67.4168 -138.0436 -72.4771 -159.331 18.9072 107.0457 156.0978 69.6929 -21.1581 -109.6564 -98.2501 -12.3247 79.9757 170.0959 -67.2747 -164.395 37.0227 107.1574 -64.8984 -130.6503 130.0228 30.228 -43.9832 -29.875 -129.0747 41.308 130.9805 129.2152 -130.2551 -31.777 35.3023 31.8929 130.4894 -36.0746 -129.0743 82.6373 -174.2488 -7.6095 -81.9966 -16.3642 -81.8079 17.2162 81.6967 173.1326 -78.9514 177.5429 9.4782 84.2654 23.2887 78.2746 -9.3995 -24.4052 -84.8317 -179.6042 -59.019 179.2511 62.3964 49.1371 138.0875 -165.712 -133.6029 -44.8515 56.6662 -178.9852 -63.8148 -62.9571 61.3914 176.5618 -49.2087 -139.3785 168.5133 133.5905 45.2251 82.8478 -7.3219 -59.4302 -94.3529 177.2816 44.8311 139.4886 -45.8552 -132.335 -86.9932 7.6643 -177.6795 95.8407 -118.1738 1.2617 121.381 -1.898 117.5375 -122.3432 120.3609 -120.2035 -0.0842 -118.1565 119.8151 0.9115 -179.2651 59.1802 -62.1449 -137.4945 45.0066 168.4206 134.5121 -49.1158 -61.3932 63.4868 -176.3548 178.821 -56.2991 63.8593 45.8186 -139.8012 -45.1261 132.2796 177.6581 -7.9617 86.7134 -95.8809 139.8428 -44.4808 -166.4164 -133.1083 50.087 7.6111 -176.7124 61.352 94.6601 -82.1446 179.0306 -59.1539 62.7466 -62.665 59.1505 -178.949 -44.5985 140.9471 -131.9278 48.7965 -175.8546 9.691 96.8161 -82.4596 -141.0933 132.1767 -49.4165 44.1656 -9.6645 -96.3945 82.0123 175.5943 178.8774 56.2049 -65.5865 65.3639 -57.3086 -179.1 47.6427 -136.5633 136.109 -45.2435 174.6833 -9.5227 -96.8505 81.7971 136.5674 -136.1444 44.3036 -48.2143 9.5322 96.8203 -82.7317 -175.2496 75.1067 -122.8106 -21.8896 142.6502 22.6541 -77.3282 -141.8467 127.0412 -69.8904 -85.0037 120.2442 19.1434 -144.7103 -18.7755 84.562 69.9674 144.8912 -119.8562 -13.933 -175.9401 82.1481 -81.3443 6.5451 14.0907 173.5218 80.9496 -83.5221 9.7533 25.3043 179.6518 -78.2124 85.1524 -9.85 -22.7111 -177.402 -84.5963 79.2972 58.4084 74.1505 131.7607 -30.4865 -134.4826 -59.0598 -66.2796 134.5112 -132.2642 30.3527 -57.9844 -71.2225 -130.9379 27.7799 132.11 56.3538 68.6836 -136.8875 129.7505 -32.466 -12.3005 -28.5936 -86.7025 76.2968 179.9905 12.3087 86.8492 179.8314 -76.6599 27.6026 12.0348 25.7016 86.0204 -73.6794 -177.6229 -12.0287 -86.0756 177.0605 72.8264 -27.841 -29.5469 36.5079 -128.0269 131.7852 29.9761 128.9281 -130.5344 -38.0761 30.7224 -42.1947 130.5601 -130.6629 -30.2073 -129.3391 130.3764 38.7213 9.5931 74.4145 171.7592 0.1954 -87.7234 15.7327 85.9281 -173.9028 -73.3878 -8.4606 -74.4149 -170.9938 0.4212 88.4901 -19.5642 -86.6102 173.8844 72.9343 16.0497 -73.6942 86.7436 -171.6542 -87.6132 -20.3537 172.6408 71.7432 -11.2578 75.0129 -1.4585 -86.7839 176.5892 88.0303 20.0927 -171.8777 -70.9791 -45.0376 144.0836 47.2177 -130.708 -40.3462 159.9705 58.603 -109.9426 -86.6419 74.5001 174.645 -16.6424 87.6746 -172.2524 17.2703 -71.9369 1.3385 86.5956 -75.0215 -176.6977 10.4317 -87.9735 171.9479 -20.3499 70.915 -29.7328 41.3019 -129.143 130.6449 28.9956 -131.9527 127.9745 -38.3966 30.0466 -38.6122 129.1281 -130.538 -30.6558 130.7752 -130.416 41.8721 -2.5978 -89.489 73.5124 -0.2183 171.6178 24.2747 89.4833 -171.2053 -70.2463 1.0836 88.66 -75.703 -2.6385 -173.2003 -16.091 -88.3986 171.1198 72.0577 -88.4411 -21.9905 70.708 171.6698 1.9862 -74.1174 -172.2052 -3.3225 88.5298 88.4446 16.5029 -72.1052 -171.1704 -0.9479 75.858 173.0611 0.2537 -89.0643 30.8935 -44.4198 29.7409 -142.9138 118.0886 -46.8211 -143.5726 45.1273 130.8645 -11.8091 74.5418 174.1839 -85.2007 -1.3574 -75.577 86.6406 -172.484 -13.4253 20.8063 -72.5704 -173.6549 86.9615 -0.774 74.0471 -88.5796 170.8341 9.6629 -20.102 52.9074 -107.825 149.9567 -8.5577 -27.7243 -114.516 47.6553 -24.1586 146.1995 -30.0992 68.0441 -134.2659 59.662 132.9782 -58.8625 -73.636 -132.2208 134.2123 30.267 31.3419 -70.1107 135.9073 -56.873 -130.311 58.5054 73.8143 131.5165 -131.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 lanl2dz 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 lanl2dz 78 79 6-31g(d) 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 6-31g(d) 5 6 7 6-31g(d,p) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 2 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 3 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 4 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 8 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 8 No pseudopotential on this center. 33 8 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 8 No pseudopotential on this center. 36 8 No pseudopotential on this center. 37 8 No pseudopotential on this center. 38 8 No pseudopotential on this center. 39 8 No pseudopotential on this center. 40 8 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 8 No pseudopotential on this center. 47 8 No pseudopotential on this center. 48 8 No pseudopotential on this center. 49 8 No pseudopotential on this center. 50 8 No pseudopotential on this center. 51 8 No pseudopotential on this center. 52 8 No pseudopotential on this center. 53 8 No pseudopotential on this center. 54 8 No pseudopotential on this center. 55 8 No pseudopotential on this center. 56 8 No pseudopotential on this center. 57 8 No pseudopotential on this center. 58 8 No pseudopotential on this center. 59 8 No pseudopotential on this center. 60 8 No pseudopotential on this center. 61 8 No pseudopotential on this center. 62 8 No pseudopotential on this center. 63 8 No pseudopotential on this center. 64 8 No pseudopotential on this center. 65 8 No pseudopotential on this center. 66 8 No pseudopotential on this center. 67 8 No pseudopotential on this center. 68 8 No pseudopotential on this center. 69 8 No pseudopotential on this center. 70 8 No pseudopotential on this center. 71 8 No pseudopotential on this center. 72 8 No pseudopotential on this center. 73 8 No pseudopotential on this center. 74 8 No pseudopotential on this center. 75 8 No pseudopotential on this center. 76 8 No pseudopotential on this center. 77 8 No pseudopotential on this center. 78 13 No pseudopotential on this center. 79 13 No pseudopotential on this center. 80 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 85 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 86 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 88 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 89 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 90 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 93 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 94 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 95 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 96 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 97 74 14 G and up 1 2 2 2 2 2 839.4489120 192.8532482 48.6651974 12.9221727 4.5748890 1.2681796 -60.00000000 -664.19879200 -238.61436510 -88.41924070 -20.60623260 -0.92837920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 313.4267518 699.3155462 259.8923741 85.4999980 22.7635925 4.0764317 3.8827162 3.00000000 39.11929670 1180.96929740 728.95642100 293.55911400 562.67314930 -457.38071850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 224.3926424 61.6736931 19.1469043 3.5565710 3.3263210 2.00000000 63.89483930 205.89018370 312.14271530 -231.39612810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 161.5278958 75.5814607 38.9115852 12.5426271 3.4615187 3.00000000 55.33152560 267.19766530 146.84855780 44.10552430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 91.2102727 45.4152756 22.0452967 6.9810413 1.8380480 4.00000000 50.30655230 190.73630980 91.76055520 8.42473120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F 22 1197 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 97 97 97 1.00e+00 60 T PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 Al2Co4H3O70W18(14-,10) 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 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 0 0 0 0 0 0 0 0 0 0 0 4718.773876000001 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AuxInfo=1/1/N:78;79;1;2;3;4;72;73;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;74;75;76;77;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97/rA:97CoCoCoCoHHHOOOOOOOOO1O1O3O3O4O4O3O3O3O4OOOOOOOOOOO1O1OOOOO1O1OO1OOO1O1OOOOO1O1OOO1O1OOO1O1O1O1OOOOOOOOO1O1OOAl4Al4WWWWWWWWWWWWWWWWWW/rB:;;;;;;s2;s1;s3;s4;;;;;;;;;s1s2s3;s1s2s4;;;;;;;;;;;;;;;;;;;;;;;s4;;;;;;;;;;;;;;;;s3;s4;;;;;;;s1;s2;s3;s4;s6s7;s4s5;;;;;s18s20s22s24;s19s21s23s25;s8s14s16s18s38s76;s9s15s17s19s39s77;s24s30s32s52s70s74;s25s31s33s53s71s75;s22s26s28s42s44s46;s23s27s29s43s45s47;s12s46s48s50s66;s13s47s49s51s67;s22s28s30s64s66s68;s23s29s31s65s67s69;s11s14s18s26s40s63;s10s15s19s27s41s62;s34s50s52s54s56;s25s35s51s53s55s57;s12s34s36s38s40;s13s35s37s39s41;s24s32s56s58s60s76;s25s33s57s59s61s77;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0107393 0.0049698 0.0049301 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1346 1358 1372 1372 1373 MxSgAt= 97 MxSgA2= 97. PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 113050 NPrTT= 692493 LenC2= 81845 LenP2D= 268738. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1515 RedAO= T EigKep= 1.29D-04 NBF= 1515 NBsUse= 1515 1.00D-06 EigRej= -1.00D+00 NBFU= 1515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Defaulting to unpruned grid for atomic number 74. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1346 1358 1372 1372 1373 MxSgAt= 97 MxSgA2= 97. 1 open 1 1 1 -7560.08706399360 -7560.08706397263 0.000000020969 -7560.08706401422 -0.000000041589 -7560.08706401921 -0.000000004991 -7560.08706402602 -0.000000006810 -7560.08706405653 -0.000000030515 -7560.08706408711 -0.000000030574 -7560.08706412444 -0.000000037333 -7560.08706414137 -0.000000016931 -7560.08706415471 -0.000000013337 -7560.08706416305 -0.000000008346 -7560.08706417320 -0.000000010143 -7560.08706418437 -0.000000011169 -7560.08706418895 -0.000000004584 -7560.08706419391 -0.000000004962 -7560.08706419832 -0.000000004409 -7560.08706420435 -0.000000006024 -7560.08706420968 -0.000000005333 -7560.08706421498 -0.000000005297 -7560.08706421911 -0.000000004133 -7560.08706422082 -0.000000001710 -7560.08706422215 -0.000000001332 -7560.08706422261 -0.000000000458 -7560.08706422281 -0.000000000204 -7560.08706422526 -0.000000002445 -7560.08706422830 -0.000000003049 -7560.08706423215 -0.000000003842 -7560.08706423263 -0.000000000480 -7560.08706423240 0.000000000226 -7560.08706423203 0.000000000371 -7560.08706423235 -0.000000000320 -7560.08706423360 -0.000000001251 -7560.08706423544 -0.000000001841 -7560.08706423729 -0.000000001848 -7560.08706423688 0.000000000415 -7560.08706423517 0.000000001703 -7560.08706423443 0.000000000742 -7560.08706423442 0.000000000007 -7560.08706423488 -0.000000000458 -7560.08706423520 -0.000000000313 -7560.08706423963 -0.000000004431 -7560.08706423979 -0.000000000160 -7560.08706423995 -0.000000000167 -7560.08706424102 -0.000000001070 -7560.08706424107 -0.000000000044 -7560.08706423911 0.000000001957 -7560.08706424046 -0.000000001346 -7560.08706424037 0.000000000087 -7560.08706423960 0.000000000771 -7560.08706424027 -0.000000000669 -7560.08706423999 0.000000000276 -7560.08706423950 0.000000000495 -7560.08706423954 -0.000000000044 -7560.08706423953 0.000000000007 -7560.08706423965 -0.000000000116 -7560.08706423986 -0.000000000211 -7560.08706424003 -0.000000000167 -7560.08706424028 -0.000000000255 -7560.08706424 58 24.9661 6.438819106968e+03 -9.616610364386e+04 4.330404751997e+04 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8037539 IEndB= 8037539 NGot= 6710886400 MDV= 6705514878 LenX= 6705514878 LenY= 6702853086 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 24.9661 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 Co Co Co Co H H H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al Al W W W W W W W W W W W W W W W W W W 59 59 59 59 1 1 1 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 27 27 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00042 -0.00042 0.05776 0.05734 0.10466 0.06597 0.00006 -0.00001 0.00044 0.00105 0.00042 0.00103 0.00007 -0.00006 0.18243 0.12337 0.00023 -0.00000 0.00043 0.00071 0.00030 0.00018 -0.00026 0.00104 0.00033 -0.00034 0.00097 0.00016 0.00006 0.00017 0.00020 0.00016 0.00394 0.00410 0.00319 0.00252 0.00109 0.00116 0.05656 0.10407 0.00177 0.00253 0.00016 0.00017 -0.00006 0.00010 0.00346 0.00115 0.00024 0.00002 0.00346 -0.00145 0.00065 -0.00026 0.05734 -0.01163 0.00120 -0.00035 0.00039 0.00111 0.00395 0.00404 0.05815 0.05685 0.05763 0.00629 0.03727 0.00016 0.00061 -0.00018 0.00032 0.00018 0.00893 0.00119 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00029 0.00029 0.00034 0.00001 0.10647 -0.20794 -0.20880 -3.89066 -3.86198 -7.04911 -4.44317 -0.00372 0.00065 -0.02977 -0.07090 -0.02835 -0.06933 -0.00501 0.00383 -12.28782 -8.30971 -0.01551 0.00001 -0.02901 -0.04751 -0.02037 -0.01239 0.01730 -0.07003 -0.02228 0.02317 -0.06530 -0.01056 -0.00397 -0.01147 -0.01354 -0.01064 -0.26567 -0.27603 -0.21479 -0.17000 -0.07310 -0.07829 -3.80962 -7.00988 -0.11914 -0.17060 -0.01097 -0.01130 0.00374 -0.00672 -0.23300 -0.07739 -0.01600 -0.00132 -0.23336 0.09771 -0.04401 0.01766 -3.86215 0.78330 -0.08102 0.02335 -0.02626 -0.07455 -0.26576 -0.27239 -3.91649 -3.82896 -3.88156 -0.42352 -2.51047 -0.01109 -0.04103 0.01226 -0.02151 -0.01197 1.15677 0.15382 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00010 0.00010 0.00012 0.00000 0.03799 -0.07420 -0.07450 -1.38828 -1.37805 -2.51530 -1.58543 -0.00133 0.00023 -0.01062 -0.02530 -0.01012 -0.02474 -0.00179 0.00137 -4.38460 -2.96511 -0.00553 0.00000 -0.01035 -0.01695 -0.00727 -0.00442 0.00617 -0.02499 -0.00795 0.00827 -0.02330 -0.00377 -0.00142 -0.00409 -0.00483 -0.00380 -0.09480 -0.09850 -0.07664 -0.06066 -0.02608 -0.02794 -1.35937 -2.50130 -0.04251 -0.06088 -0.00391 -0.00403 0.00133 -0.00240 -0.08314 -0.02762 -0.00571 -0.00047 -0.08327 0.03487 -0.01570 0.00630 -1.37811 0.27950 -0.02891 0.00833 -0.00937 -0.02660 -0.09483 -0.09720 -1.39750 -1.36627 -1.38504 -0.15112 -0.89580 -0.00396 -0.01464 0.00437 -0.00768 -0.00427 0.41276 0.05489 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00010 0.00010 0.00011 0.00000 0.03551 -0.06936 -0.06965 -1.29778 -1.28822 -2.35133 -1.48208 -0.00124 0.00022 -0.00993 -0.02365 -0.00946 -0.02312 -0.00167 0.00128 -4.09877 -2.77182 -0.00517 0.00000 -0.00968 -0.01585 -0.00680 -0.00413 0.00577 -0.02336 -0.00743 0.00773 -0.02178 -0.00352 -0.00132 -0.00383 -0.00452 -0.00355 -0.08862 -0.09208 -0.07165 -0.05670 -0.02438 -0.02611 -1.27075 -2.33824 -0.03974 -0.05691 -0.00366 -0.00377 0.00125 -0.00224 -0.07772 -0.02582 -0.00534 -0.00044 -0.07784 0.03259 -0.01468 0.00589 -1.28828 0.26128 -0.02703 0.00779 -0.00876 -0.02487 -0.08865 -0.09086 -1.30640 -1.27720 -1.29475 -0.14127 -0.83740 -0.00370 -0.01369 0.00409 -0.00718 -0.00399 0.38586 0.05131 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.019946 0.013236 0.060547 -0.368351 -0.009610 -0.010836 -0.010803 0.019928 0.015551 -0.003697 -0.093488 0.005210 0.007967 0.006644 0.016317 0.004084 0.013848 0.019532 0.026858 -0.103918 -0.036267 0.021207 0.027175 0.032000 0.016661 0.004286 0.028529 -0.003053 0.016286 0.014840 0.002819 0.028801 0.004145 0.008146 0.007489 0.001730 0.002884 0.017279 0.019369 0.011980 0.012958 0.012714 0.020025 -0.058922 -0.005501 0.008788 0.013187 0.001817 0.002899 0.008068 0.007754 0.021433 0.005326 0.003204 0.003692 0.021492 -0.001766 0.008429 -0.000730 0.025084 -0.013572 0.020592 -0.009049 0.003898 0.014993 0.017435 0.019268 0.018716 0.016447 0.022742 0.029629 -0.062831 -0.020400 0.007757 -0.001918 0.015405 0.011498 0.048262 0.035947 0.009563 0.010815 0.017088 0.004241 -0.001127 0.012602 0.005945 0.007841 0.009320 0.011088 -0.000251 0.012687 0.009329 0.006252 0.006021 0.007810 0.017500 0.004063 -0.692815 -0.747113 0.663334 0.375853 0.017387 0.029133 0.028918 -0.078984 -0.074664 0.063500 0.110493 -0.001376 -0.004154 -0.004298 -0.009709 -0.008929 -0.011732 -0.007993 -0.013732 0.082442 -0.163115 -0.008766 -0.013916 -0.014108 -0.006921 0.006720 -0.008048 0.001015 -0.009663 -0.011117 -0.002170 -0.009985 0.001121 -0.003990 -0.003911 -0.000520 -0.001627 -0.008966 -0.011199 -0.002245 -0.005278 0.000077 -0.005640 0.158188 0.064204 0.001716 -0.005369 -0.000781 -0.001604 -0.004042 -0.003824 -0.010235 -0.000946 -0.002949 -0.001544 -0.010317 0.001717 -0.002214 0.001828 -0.031299 -0.014264 -0.005939 0.011207 -0.009071 -0.012163 -0.009363 -0.011141 -0.079323 -0.075311 -0.033093 0.024481 0.158441 0.027851 -0.002258 0.002655 -0.011175 -0.006084 -0.019699 -0.023143 -0.011990 -0.012654 -0.009907 0.000851 0.011160 -0.001602 -0.002303 -0.004213 -0.011981 -0.012903 0.010208 -0.001596 -0.004583 -0.002885 -0.002309 -0.004195 -0.009766 0.000614 0.712761 0.733877 -0.723881 -0.007502 -0.007777 -0.018297 -0.018116 0.059056 0.059113 -0.059803 -0.017005 -0.003835 -0.003814 -0.002346 -0.006608 0.004845 -0.002115 -0.011539 -0.013126 0.021476 0.199382 -0.012441 -0.013259 -0.017892 -0.009740 -0.011006 -0.020481 0.002038 -0.006623 -0.003724 -0.000649 -0.018816 -0.005266 -0.004156 -0.003578 -0.001210 -0.001257 -0.008313 -0.008170 -0.009735 -0.007680 -0.012790 -0.014385 -0.099266 -0.058704 -0.010504 -0.007818 -0.001036 -0.001295 -0.004026 -0.003931 -0.011197 -0.004380 -0.000254 -0.002148 -0.011175 0.000049 -0.006214 -0.001098 0.006215 0.027836 -0.014653 -0.002158 0.005174 -0.002830 -0.008072 -0.008127 0.060606 0.058863 0.010351 -0.054110 -0.095610 -0.007451 -0.005499 -0.000736 -0.004230 -0.005414 -0.028563 -0.012804 0.002427 0.001839 -0.007181 -0.005092 -0.010033 -0.011000 -0.003643 -0.003628 0.002661 0.001815 -0.009957 -0.011091 -0.004745 -0.003368 -0.003712 -0.003615 -0.007734 -0.004677 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 0.189628 0.205729 0.889785 0.703816 0.000680 -0.028817 -0.028683 0.027605 0.014339 -0.032899 -0.105936 -0.005915 -0.003614 -0.014130 -0.018561 -0.004194 -0.006484 -0.016956 -0.007134 0.080372 0.173133 -0.017681 -0.007537 0.000700 0.011738 -0.015916 -0.021549 -0.010917 -0.018607 0.000034 0.009750 0.008181 0.006896 -0.002027 0.001305 -0.001796 -0.001172 -0.007081 -0.003931 -0.012469 -0.008241 -0.008834 -0.015695 -0.056181 -0.035236 -0.013482 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Integral symmetry usage will be decided dynamically. IVT= 8037539 IEndB= 8037539 NGot= 6710886400 MDV= 6705514878 LenX= 6705514878 LenY= 6702853086 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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