Gaussian 09 GINC-R1I3N13 RCHATAIN Ni_N-PCo3-Eoh-b3lyp-ls-pcmbb. From the converged PCo4 structure ES64L-G09RevE.01 9-May-2018 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 285 285 C1[X(Co3H3NiO70P2W18)] C1[X(Co3H3NiO70P2W18)] UB3LYP Gen FOpt #p opt ub3lyp gen pseudo=read scrf=(PCM,solvent=h2o) guess=read scf=xqc 4726.518522000001 -10 11 AuxInfo=1/1/N:1;2;3;4;18,20,22,24,78;19,21,23,25,79;72;73;8;9;10;11;12;13;14;15;16;17;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/E:;;;;2*(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;1.1,2.1,3.1,4.1,5.4;1.1,2-1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:97CoCoCoNiHHHOOO3O3OOOOO1O1O1O1O1OO1O1O1O1OOOOOOOOOOO1O1OOOOO1O1O3O3OOO1O1OOOOO1O1OOO1O1OOO1O1O1O1OOOOOOOOO1O1OOP4P4WWWWWWWWWWWWWWWWWW/rB:;;;;;;s2;s1;s1s3;s2s4;;;;;;;;;;s4;;;;;;;;;;;;;;;;;;;;;;;s1s4;s2s3;;;;;;;;;;;;;;;s3;s4;;;;;;;s1;s2;s3;s4;s6s7;s4s5;;;;;s18s20s22s24;s19s21s23s25;s8s14s16s38s76;s9s15s17s39s77;s30s32s52s70s74;s31s33s53s71s75;s26s28s42s44s46;s27s29s43s45s47;s12s46s48s50s66;s13s47s49s51s67;s28s30s64s66s68;s29s31s65s67s69;s11s14s26s40s63;s10s15s27s41s62;s34s50s52s54s56;s35s51s53s55s57;s12s34s36s38s40;s13s35s37s39s41;s32s56s58s60s76;s33s57s59s61s77;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/ichec/work/scratch/tmp/1525528/Gau-47926.inp" -scrdir="/ichec/work/scratch/tmp/1525528/" chk=Ni_N-PCo3-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 Ni_N-PCo3-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 58 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 31 31 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 184 58.9331978 58.9331978 58.9331978 57.9353471 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 30.9737634 30.9737634 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 0 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 1 1 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 1 1 1 1 2 2 2 2 3 3 3 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 19 20 21 22 23 24 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 9 20 44 68 8 11 20 69 20 60 70 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 79 78 79 78 79 78 79 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 2.0351 2.2716 2.0855 2.0241 2.0308 2.0786 2.272 2.0352 2.201 2.0554 2.0634 2.0619 2.0426 2.0262 2.0085 1.866 0.9784 2.0102 0.9775 1.9796 0.9782 1.7899 1.7882 1.8452 1.8552 1.9231 1.9375 1.9301 1.9288 1.9933 1.9019 2.0034 1.8942 1.7345 1.733 1.5657 1.5624 1.5645 1.5813 1.5677 1.5625 1.567 1.5624 1.9212 1.9295 1.9272 1.9273 1.8948 2.0067 1.8937 2.0053 1.9502 1.9117 1.9498 1.914 1.9405 1.9427 1.9443 1.9393 1.9404 1.9214 1.9381 1.9237 1.7291 1.7277 2.0131 1.889 2.0109 1.888 2.0055 1.8887 2.0003 1.8928 1.7381 1.7428 1.8799 1.8441 1.9744 1.9114 2.0046 1.8901 1.7285 1.7278 1.9081 1.9541 1.9258 1.9356 2.0337 1.8763 2.0162 1.8876 1.7293 1.7278 1.8745 2.0368 1.8868 2.017 1.7338 1.7327 1.7936 1.8004 1.7434 1.729 1.734 1.7328 1.8936 2.0061 1.888 2.0113 1.79 1.7885 1.7932 1.7989 1.7338 1.7328 1.9172 1.9449 1.9129 1.9498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 20 20 44 8 8 8 11 11 20 20 60 21 21 21 44 44 61 61 71 43 62 2 1 2 86 87 80 81 1 1 1 2 2 3 4 84 85 84 85 82 83 82 83 92 93 80 81 90 91 6 1 1 4 84 85 86 87 82 83 92 93 3 4 7 86 87 1 2 3 4 6 4 80 81 18 18 18 20 20 22 19 19 19 21 21 23 8 8 8 8 14 14 14 16 16 38 9 9 9 9 15 15 15 17 17 39 30 30 30 30 32 32 32 52 52 70 31 31 31 31 33 33 33 53 53 71 26 26 26 26 28 28 28 42 42 44 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 28 28 28 28 30 30 30 64 64 66 29 29 29 29 31 31 31 65 65 67 11 11 11 11 14 14 14 26 26 40 10 10 10 10 15 15 15 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 32 32 32 32 56 56 56 58 58 60 33 33 33 33 57 57 57 59 59 61 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 6 7 8 9 11 12 13 14 15 20 20 20 20 20 20 21 26 27 28 29 30 31 32 33 34 35 38 39 40 41 43 44 44 44 46 47 50 51 52 53 56 57 60 61 62 66 67 68 69 70 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 81 81 81 81 81 81 81 81 81 81 82 82 82 82 82 82 82 82 82 82 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 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 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 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 97 97 97 97 97 97 97 97 97 97 44 68 44 68 68 11 20 69 20 69 60 70 70 44 61 71 61 73 71 73 73 72 72 80 81 90 94 95 90 91 2 3 78 3 78 78 79 90 91 88 89 88 89 96 97 94 95 94 95 94 95 85 4 84 84 86 87 92 93 92 93 96 97 96 97 91 88 89 88 89 82 83 7 5 96 97 20 22 24 22 24 24 21 23 25 23 25 25 14 16 38 76 16 38 76 38 76 76 15 17 39 77 17 39 77 39 77 77 32 52 70 74 52 70 74 70 74 74 33 53 71 75 53 71 75 71 75 75 28 42 44 46 42 44 46 44 46 46 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 30 64 66 68 64 66 68 66 68 68 31 65 67 69 65 67 69 67 69 69 14 26 40 63 26 40 63 40 63 63 15 27 41 62 27 41 62 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 56 58 60 76 58 60 76 60 76 76 57 59 61 77 59 61 77 61 77 77 94.2618 93.4976 86.7488 91.4289 100.0108 99.8812 91.0766 94.5744 87.6465 92.9019 92.5393 92.2125 92.8631 85.3012 92.4037 92.4158 91.586 93.8887 93.6192 85.732 88.558 160.8313 160.8015 136.7596 138.7933 130.3733 150.5007 151.4543 125.2826 124.0751 97.1862 94.238 121.3656 94.3847 121.2124 121.7312 123.5338 150.675 150.8251 124.9933 124.0745 149.4076 149.7236 123.7031 123.3308 153.1085 152.1431 128.1748 129.1357 127.0573 126.8553 99.0802 100.7397 130.1067 127.8562 126.6507 126.8914 151.9213 152.3309 127.3886 127.1477 127.1885 127.1164 137.1596 137.5434 99.5761 128.6841 129.073 136.8878 138.672 137.0199 138.241 105.9572 105.5172 149.6033 148.9006 110.6872 108.299 108.1614 110.5889 110.9765 108.0251 110.8441 108.7166 108.0956 110.4595 110.3112 108.336 87.4764 104.1385 155.9985 93.7356 100.5805 81.7404 156.5549 98.9054 101.8045 87.9908 87.4799 104.2936 155.2234 94.1681 100.5658 81.3178 156.262 99.4676 101.9459 87.6388 156.6754 85.0319 93.3248 100.5332 81.6959 90.9179 100.5736 155.511 99.8306 104.4799 157.6534 85.92 92.5755 100.3431 82.0218 90.2669 100.3516 154.3406 100.7759 104.6835 156.5405 100.2334 88.5733 86.0426 102.7313 91.4664 84.9821 101.5718 100.9362 157.4456 156.0904 98.7299 89.0324 84.7886 104.0028 93.2461 83.7892 102.2956 100.7965 156.7447 87.5569 102.003 84.9858 155.7748 101.859 155.6199 88.4145 102.3884 102.2039 88.9435 87.9299 101.948 83.9475 155.4645 102.5409 154.8374 89.3774 102.4302 102.442 88.262 156.4386 100.5884 81.6887 86.9365 102.093 88.5897 93.6606 98.8552 104.0668 155.9299 156.216 100.6616 81.3144 87.1921 101.9827 87.9997 94.2337 99.1212 104.1539 155.5857 92.711 88.9716 156.728 104.4592 155.1049 83.9162 101.4404 84.7993 102.1685 98.773 93.0013 88.9835 156.6153 102.3489 156.3955 84.0014 103.8654 84.9077 98.654 100.8807 82.6696 155.2042 101.8092 88.3167 87.6573 101.3394 155.9037 102.4582 91.4163 102.3657 83.4192 155.6235 101.8668 87.9575 88.0788 101.7868 155.7461 102.2216 90.6013 102.1582 83.945 101.6505 155.9723 87.8551 102.176 88.6567 155.3647 102.2499 102.2204 89.4987 84.0866 101.9639 155.4796 87.8759 102.5014 88.4062 154.7916 102.4446 102.5288 89.1177 81.5319 100.5282 90.8639 156.5903 99.6444 155.6875 85.3248 104.4525 100.7153 93.2664 82.0345 100.381 90.9281 157.5718 100.9047 154.201 85.7178 104.7786 100.3417 92.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A269 A270 A271 A272 A273 A274 A275 A276 9 20 21 44 9 20 21 44 1 2 4 4 1 2 4 4 20 69 73 71 20 69 73 71 44 8 44 21 44 8 44 21 -1 -1 -1 -1 -2 -2 -2 -2 181.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 185.6509 179.1899 177.717 185.1958 178.4468 181.8891 185.1223 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 44 68 81 81 81 44 44 44 68 68 68 9 9 20 20 68 68 9 20 44 11 20 69 8 20 69 8 8 8 11 11 11 1 3 78 8 11 60 60 60 70 70 70 20 70 20 60 44 61 71 79 21 21 61 61 73 73 1 84 21 44 71 73 21 61 73 44 61 71 72 43 72 62 2 2 2 2 1 1 1 1 2 2 2 2 94 94 94 94 86 86 86 86 95 95 95 95 87 87 87 87 90 90 90 90 80 80 80 80 91 91 91 91 81 81 81 81 1 1 1 2 2 2 3 3 3 4 4 4 90 90 90 90 84 84 84 84 91 91 91 91 85 85 85 85 88 88 88 88 84 84 84 84 89 89 89 89 85 85 85 85 88 88 88 88 82 82 82 82 89 89 89 89 83 83 83 83 96 96 96 96 82 82 82 82 97 97 97 97 83 83 83 83 94 94 94 94 92 92 92 92 95 95 95 95 93 93 93 93 94 94 94 94 80 80 80 80 95 95 95 95 81 81 81 81 94 94 94 94 90 90 90 90 95 95 95 95 91 91 91 91 6 6 6 6 1 1 1 1 4 4 4 4 86 86 86 86 84 84 84 84 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 82 82 82 82 93 93 93 93 83 83 83 83 96 96 96 96 92 92 92 92 97 97 97 97 93 93 93 93 3 3 3 3 4 4 4 4 7 7 7 7 88 88 88 88 86 86 86 86 89 89 89 89 87 87 87 87 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 96 96 96 96 80 80 80 80 97 97 97 97 81 81 81 81 1 1 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 20 20 20 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 21 4 4 4 4 4 4 44 44 4 4 4 4 4 4 4 4 4 4 6 6 7 7 8 8 8 8 9 9 9 9 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 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 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 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 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 53 53 53 53 53 53 53 53 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 60 60 60 60 61 61 61 61 62 62 62 62 66 66 66 66 66 66 66 66 67 67 67 67 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 71 71 71 71 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 77 9 9 20 20 20 20 20 20 20 20 20 44 44 44 44 44 44 68 68 68 8 8 8 11 11 11 20 20 20 20 20 20 69 69 69 69 69 20 20 20 20 20 20 60 60 70 70 21 21 21 73 44 44 44 44 44 44 71 71 61 61 61 61 71 71 71 73 73 73 43 72 62 72 80 80 80 80 81 81 81 81 90 90 90 90 86 86 86 86 94 94 94 94 87 87 87 87 95 95 95 95 80 80 80 80 90 90 90 90 81 81 81 81 91 91 91 91 78 78 78 78 78 78 78 78 78 79 79 79 84 84 84 84 90 90 90 90 85 85 85 85 91 91 91 91 84 84 84 84 88 88 88 88 85 85 85 85 89 89 89 89 82 82 82 82 88 88 88 88 83 83 83 83 89 89 89 89 82 82 82 82 96 96 96 96 83 83 83 83 97 97 97 97 92 92 92 92 94 94 94 94 93 93 93 93 95 95 95 95 80 80 80 80 94 94 94 94 81 81 81 81 95 95 95 95 90 90 90 90 94 94 94 94 91 91 91 91 95 95 95 95 85 85 85 85 84 84 84 84 84 84 84 84 84 84 84 84 86 86 86 86 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 92 92 92 92 83 83 83 83 93 93 93 93 92 92 92 92 96 96 96 96 93 93 93 93 97 97 97 97 96 96 96 96 97 97 97 97 91 91 91 91 86 86 86 86 88 88 88 88 87 87 87 87 89 89 89 89 88 88 88 88 89 89 89 89 82 82 82 82 83 83 83 83 80 80 80 80 96 96 96 96 81 81 81 81 97 97 97 97 81 81 2 3 78 2 3 78 2 3 78 4 84 4 84 4 84 88 88 88 80 80 80 90 90 90 1 3 78 1 3 78 89 89 89 89 89 1 2 78 1 2 78 96 96 82 82 79 79 79 5 1 84 1 84 1 84 83 83 97 97 97 97 83 83 83 5 5 5 85 7 91 6 14 16 38 76 15 17 39 77 14 26 40 63 46 48 50 66 34 36 38 40 47 49 51 67 35 37 39 41 8 16 38 76 11 26 40 63 9 17 39 77 10 27 41 62 18 22 24 18 22 24 18 22 24 19 23 25 28 42 44 46 11 14 40 63 29 43 45 47 10 15 41 62 26 42 44 46 30 64 66 68 27 43 45 47 31 65 67 69 32 52 70 74 28 64 66 68 33 53 71 75 29 65 67 69 30 52 70 74 56 58 60 76 31 53 71 75 57 59 61 77 50 52 54 56 12 36 38 40 51 53 55 57 13 37 39 41 8 14 16 76 12 34 36 40 9 15 17 77 13 35 37 41 11 14 26 63 12 34 36 38 10 15 27 62 13 35 37 39 27 29 45 47 26 28 42 46 26 28 42 46 26 28 42 44 12 48 50 66 27 29 43 45 13 49 51 67 12 46 48 66 34 52 54 56 13 47 49 67 35 53 55 57 30 32 70 74 34 50 54 56 31 33 71 75 35 51 55 57 34 50 52 54 32 58 60 76 35 51 53 55 33 59 61 77 32 56 58 76 33 57 59 77 10 15 27 41 12 46 48 50 28 30 64 68 13 47 49 51 29 31 65 69 28 30 64 66 29 31 65 67 30 32 52 74 31 33 53 75 8 14 16 38 32 56 58 60 9 15 17 39 33 57 59 61 142.1165 -117.5606 60.5741 -34.1363 -166.4961 -79.8053 -174.774 53.7116 -179.753 85.2782 -46.2362 -83.6993 108.7675 91.1049 -76.4283 -178.0164 14.4504 -117.2392 64.6671 -22.2831 22.6332 -65.1651 116.3881 -14.7239 75.9596 -109.881 -179.5739 -84.734 46.8114 80.5796 175.4195 -53.0351 -59.3658 35.2039 167.8757 117.6634 -142.1747 -177.4088 85.0357 -46.1491 -84.4424 178.002 46.8173 62.6399 -29.7047 -63.1962 29.459 137.9228 46.5278 -47.1995 109.4909 -7.8989 160.0305 84.3834 -107.6873 170.2121 -21.8586 54.4482 -140.2701 -66.2074 -151.5694 26.3676 114.6482 64.7062 -27.8576 -113.4882 -27.5013 63.802 157.5403 -31.1842 102.4511 31.2556 -102.4199 -43.3732 -143.6518 19.7223 113.1771 45.6964 145.9608 -17.1804 -110.5811 34.5474 -120.6001 -46.3357 137.0965 -122.6002 135.7917 34.1658 -41.9416 -33.9349 -135.1614 38.8575 122.8009 121.2178 -136.3995 -34.9319 37.2661 34.9865 136.5531 -37.8897 -121.0877 79.7572 -176.3268 -78.7408 -13.8138 -77.9474 15.455 78.954 176.7083 -78.7542 177.1713 79.0782 15.8715 76.6521 -17.6845 -80.0807 -179.8431 -121.6646 -1.6403 118.2295 1.0636 121.0879 -119.0423 119.7347 -120.241 -0.3711 -119.033 120.4014 0.6577 66.1317 -125.7663 -24.2642 133.8199 24.4062 -69.8201 -133.1448 128.9784 -72.8115 125.3136 23.0219 -134.5322 -22.6927 72.4808 134.7094 -125.0297 -10.0492 -178.0437 79.7459 -77.9413 10.317 174.4379 76.9129 -81.8165 18.4496 179.9736 -76.4952 80.3567 -15.1752 -177.1672 -79.4421 78.9529 69.8786 125.285 -30.2152 -135.6152 -59.7362 136.229 -125.0162 30.9937 -67.4894 -124.8399 29.5001 134.9347 60.5329 -137.5613 123.537 -32.1129 -27.4154 -83.3907 73.1673 178.0821 83.5694 -178.116 -73.2427 27.0257 24.6271 82.6286 -72.8148 -177.7976 -82.6306 177.6651 72.4566 -25.0855 -35.8909 31.9777 -136.0062 121.7113 36.1861 136.8391 -120.9178 -35.054 34.3924 -35.952 135.1045 -122.8989 -34.7807 -135.7626 121.8427 37.3097 5.0583 69.2473 168.748 -89.6157 16.5856 88.4221 -169.4088 -67.0101 -5.4526 -69.5417 -168.8987 89.3802 -16.3091 -88.2899 169.2583 66.6211 14.3706 -68.3086 89.464 -168.9922 -91.5221 -21.0888 167.0194 64.5917 -14.4282 69.2357 -89.8943 172.2488 91.7313 20.4456 -166.4828 -63.9291 -39.1073 148.3591 51.8084 -125.4225 121.6512 -34.8817 -138.1945 45.5351 -42.7665 160.7006 57.3878 -118.8825 -89.1381 69.164 171.1898 -12.5315 90.8062 -167.4385 18.629 -65.3003 89.7889 -69.1705 -172.2928 14.5734 -91.8325 166.3859 -20.8034 63.776 -35.2672 37.4396 -136.4808 121.2552 34.8015 -122.3179 135.4423 -34.0875 34.8359 -37.0362 135.7777 -121.8634 -34.4867 122.6272 -135.287 35.4296 -93.2854 67.4828 -6.1743 166.8589 26.1718 93.0278 -165.8739 -62.8803 92.6172 -68.5226 5.1645 -167.6151 -22.4742 -91.8731 166.4811 63.9024 -92.0403 -24.2723 63.1561 166.2378 -67.9653 -167.293 5.0257 92.6093 91.763 22.7605 -63.8959 -166.5358 68.6283 167.7387 -6.7824 -92.5371 47.2806 -23.794 148.385 -109.6668 -44.5808 28.8638 -145.5719 113.181 -51.6858 -147.9577 39.1708 125.6065 -12.1052 68.3719 170.1633 -87.3891 -70.2921 88.1799 -169.7999 -7.6443 17.379 -66.2598 -168.9673 88.6856 69.2002 -89.4836 168.6988 6.3577 43.2756 -113.1293 143.4295 -18.3822 -46.4619 109.7507 -146.7537 15.2539 110.0972 -46.957 24.7851 -148.1247 -111.33 46.498 -25.3923 147.2745 -30.6345 61.6381 -135.9254 125.3948 -69.6969 -125.5873 135.4612 30.0812 30.5821 -62.6396 136.1538 -124.6654 68.8589 125.7896 -133.8887 -28.4703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 81903 LenP2D= 267929. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1515 RedAO= T EigKep= 1.44D-04 NBF= 1515 NBsUse= 1515 1.00D-06 EigRej= -1.00D+00 NBFU= 1515 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 582 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00447 0.00453 0.00529 0.00536 0.00557 0.00590 0.00672 0.00678 0.00688 0.00731 0.00760 0.00789 0.00864 0.00941 0.01100 0.01137 0.01186 0.01204 0.01226 0.01245 0.01271 0.01300 0.01314 0.01320 0.01394 0.01460 0.01515 0.01552 0.01641 0.01649 0.01692 0.01740 0.01778 0.01806 0.01923 0.01987 0.02054 0.02180 0.02230 0.02373 0.02473 0.02579 0.02598 0.02971 0.03158 0.03529 0.03793 0.04049 0.04135 0.04318 0.04407 0.04514 0.04734 0.04824 0.04914 0.04949 0.05121 0.05391 0.05560 0.05688 0.05707 0.05898 0.06167 0.06219 0.06384 0.06461 0.06701 0.06800 0.07119 0.07515 0.07740 0.08056 0.08113 0.08369 0.08412 0.08552 0.08744 0.08777 0.08965 0.09073 0.09242 0.09368 0.09453 0.09701 0.09809 0.10125 0.10215 0.10279 0.10315 0.10466 0.10623 0.10870 0.10886 0.11016 0.11178 0.11290 0.11388 0.11577 0.11655 0.11813 0.11926 0.11998 0.12146 0.12189 0.12230 0.12281 0.12363 0.12463 0.12509 0.12594 0.12693 0.12774 0.12835 0.12882 0.12918 0.13123 0.13223 0.13299 0.13527 0.13569 0.13729 0.13938 0.14001 0.14182 0.14287 0.14496 0.14549 0.14663 0.14809 0.14904 0.15038 0.15089 0.15235 0.15248 0.15461 0.15496 0.15637 0.15731 0.15779 0.15879 0.15958 0.16079 0.16185 0.16327 0.16356 0.16593 0.16697 0.16759 0.16874 0.17061 0.17128 0.17172 0.17316 0.17336 0.17489 0.17599 0.17685 0.17814 0.17865 0.18000 0.18058 0.18084 0.18183 0.18254 0.18323 0.18392 0.18470 0.18579 0.18617 0.18654 0.18729 0.18811 0.18838 0.18927 0.18961 0.19055 0.19062 0.19180 0.19252 0.19349 0.19381 0.19533 0.19551 0.19673 0.19804 0.19984 0.20218 0.20422 0.20606 0.20679 0.21579 0.21650 0.21763 0.21932 0.22207 0.22323 0.22551 0.22698 0.22747 0.22758 0.22912 0.23316 0.23422 0.23670 0.23760 0.23932 0.23968 0.24004 0.24065 0.24112 0.24140 0.24220 0.24236 0.24293 0.24369 0.24543 0.24613 0.24655 0.24776 0.24813 0.24935 0.24976 0.25234 0.25254 0.25427 0.25536 0.25820 0.25971 0.26013 0.26384 0.26520 0.26812 0.26848 0.27171 0.27369 0.27704 0.28644 0.30476 0.30944 0.31057 0.31542 0.32627 0.33892 0.35271 0.35640 0.36162 0.36598 0.42954 0.43464 0.44441 0.45285 0.45656 0.45707 0.45787 0.45887 0.45952 0.45980 0.46109 0.46400 0.46608 0.46682 0.46705 0.46768 0.46902 0.46956 0.47126 0.48550 0.50342 0.51087 0.51699 0.57372 0.57728 0.58261 0.58531 0.59024 0.59156 0.64891 0.69543 0.80914 1.05732 1.15798 1.63683 3.13249 5.75693 RFO step: Lambda=-2.93015153D-07. 1 2 0.00014490 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 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 3.84627 4.29385 3.94188 3.82448 3.83751 3.92845 4.29478 3.84654 4.15744 3.88399 3.89950 3.89636 3.86036 3.82950 3.79534 3.52804 1.84906 3.79937 1.84715 3.74057 1.84853 3.38239 3.37914 3.48759 3.50568 3.63426 3.66139 3.64746 3.64491 3.76650 3.59417 3.78616 3.57932 3.27768 3.27505 2.95881 2.95286 2.95615 2.98732 2.96258 2.95305 2.96115 2.95250 3.63064 3.64626 3.64201 3.64209 3.58042 3.79229 3.57836 3.79006 3.68542 3.61248 3.68481 3.61662 3.66701 3.67124 3.67412 3.66473 3.66678 3.63111 3.66249 3.63524 3.26760 3.26481 3.80437 3.56979 3.80021 3.56768 3.79009 3.56918 3.77938 3.57742 3.28478 3.29338 3.55254 3.48547 3.73099 3.61215 3.78765 3.57190 3.26642 3.26504 3.60564 3.69304 3.63937 3.65767 3.84325 3.54562 3.81011 3.56705 3.26785 3.26511 3.54229 3.84894 3.56552 3.81142 3.27652 3.27439 3.38947 3.40218 3.29457 3.26738 3.27683 3.27455 3.57845 3.79114 3.56764 3.80126 3.38250 3.37957 3.38859 3.39938 3.27647 3.27447 3.62320 3.67509 3.61460 3.68491 1.64419 1.63233 1.51327 1.59573 1.74493 1.74285 1.58935 1.65128 1.52918 1.62064 1.61495 1.60922 1.62066 1.48879 1.61292 1.61309 1.59888 1.63868 1.63384 1.49559 1.54553 2.80683 2.80639 2.38732 2.42160 2.27569 2.62682 2.64341 2.18651 2.16559 1.69603 1.64410 2.11869 1.64661 2.11577 2.12510 2.15625 2.62972 2.63263 2.18144 2.16565 2.60758 2.61315 2.15896 2.15260 2.67222 2.65530 2.23700 2.25358 2.21744 2.21376 1.72935 1.75859 2.27091 2.23131 2.21043 2.21453 2.65133 2.65856 2.22334 2.21910 2.21969 2.21852 2.39406 2.40053 1.73828 2.24588 2.25263 2.38987 2.41929 2.39143 2.41263 1.84927 1.84218 2.61086 2.59844 1.93189 1.89026 1.88768 1.93027 1.93688 1.88525 1.93467 1.89729 1.88647 1.92818 1.92542 1.89064 1.52677 1.81760 2.72261 1.63604 1.75574 1.42657 2.73231 1.72629 1.77661 1.53567 1.52701 1.82038 2.70913 1.64342 1.75506 1.41916 2.72735 1.73597 1.77934 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0.00005 -0.00007 -0.00008 -0.00008 -0.00007 -0.00000 -0.00011 0.00002 0.00004 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00009 -0.00002 0.00004 0.00000 0.00002 0.00004 0.00003 0.00002 0.00003 0.00004 -0.00007 -0.00002 -0.00003 -0.00005 -0.00006 -0.00006 -0.00005 -0.00004 0.00005 0.00002 -0.00002 0.00005 0.00005 0.00004 0.00006 0.00005 -0.00002 -0.00004 -0.00004 -0.00005 -0.00001 0.00006 0.00001 -0.00001 0.00007 0.00009 0.00008 0.00009 0.00019 0.00005 0.00012 0.00011 -0.00004 -0.00003 -0.00005 -0.00006 0.00005 0.00009 0.00011 0.00020 0.00007 0.00008 0.00007 0.00005 -0.00007 -0.00008 -0.00006 0.00006 -0.00008 -0.00011 -0.00013 -0.00022 -0.00018 -0.00018 -0.00017 -0.00029 -0.00003 -0.00001 -0.00013 -0.00002 -0.00008 -0.00007 -0.00007 -0.00009 -0.00010 -0.00020 -0.00010 -0.00009 0.00010 0.00011 0.00013 0.00014 0.00004 0.00008 0.00004 0.00006 0.00003 -0.00005 -0.00006 -0.00006 3.84624 4.29376 3.94182 3.82456 3.83754 3.92833 4.29467 3.84648 4.15779 3.88401 3.89946 3.89639 3.86029 3.82943 3.79540 3.52780 1.84904 3.79924 1.84714 3.74055 1.84851 3.38238 3.37919 3.48749 3.50571 3.63426 3.66141 3.64749 3.64496 3.76654 3.59416 3.78597 3.57930 3.27770 3.27504 2.95878 2.95281 2.95625 2.98748 2.96257 2.95300 2.96117 2.95251 3.63061 3.64623 3.64190 3.64200 3.58045 3.79227 3.57838 3.78987 3.68543 3.61249 3.68475 3.61665 3.66701 3.67123 3.67411 3.66472 3.66678 3.63109 3.66249 3.63525 3.26760 3.26481 3.80436 3.56979 3.80021 3.56773 3.79006 3.56917 3.77943 3.57736 3.28474 3.29340 3.55249 3.48537 3.73096 3.61208 3.78770 3.57187 3.26641 3.26504 3.60562 3.69297 3.63935 3.65768 3.84325 3.54562 3.81011 3.56704 3.26784 3.26511 3.54228 3.84892 3.56553 3.81143 3.27651 3.27438 3.38943 3.40221 3.29458 3.26736 3.27684 3.27455 3.57846 3.79113 3.56771 3.80124 3.38252 3.37963 3.38857 3.39937 3.27648 3.27447 3.62318 3.67514 3.61462 3.68480 1.64429 1.63227 1.51337 1.59569 1.74502 1.74292 1.58943 1.65121 1.52925 1.62073 1.61496 1.60922 1.62068 1.48878 1.61290 1.61306 1.59880 1.63870 1.63383 1.49567 1.54556 2.80686 2.80642 2.38726 2.42178 2.27565 2.62680 2.64339 2.18650 2.16550 1.69603 1.64425 2.11859 1.64670 2.11578 2.12500 2.15615 2.62972 2.63252 2.18144 2.16559 2.60761 2.61313 2.15899 2.15259 2.67223 2.65532 2.23700 2.25361 2.21744 2.21369 1.72937 1.75859 2.27090 2.23129 2.21043 2.21447 2.65136 2.65857 2.22336 2.21913 2.21972 2.21854 2.39404 2.40056 1.73829 2.24592 2.25267 2.38974 2.41947 2.39142 2.41265 1.84923 1.84209 2.61090 2.59849 1.93192 1.89016 1.88764 1.93031 1.93694 1.88526 1.93459 1.89733 1.88655 1.92809 1.92536 1.89076 1.52676 1.81760 2.72261 1.63602 1.75569 1.42660 2.73232 1.72628 1.77666 1.53568 1.52694 1.82037 2.70910 1.64348 1.75508 1.41917 2.72734 1.73599 1.77933 1.52962 2.73455 1.48403 1.62876 1.75463 1.42587 1.58691 1.75528 2.71406 1.74248 1.82354 2.75156 1.49953 1.61578 1.75124 1.43155 1.57549 1.75153 2.69375 1.75890 1.82705 2.73256 1.74919 1.54559 1.50176 1.79281 1.59663 1.48336 1.77286 1.76168 2.74781 2.72437 1.72321 1.55373 1.47987 1.81517 1.62733 1.46270 1.78528 1.75925 2.73579 1.52803 1.78024 1.48323 2.71890 1.77781 2.71602 1.54317 1.78702 1.78373 1.55252 1.53467 1.77929 1.46513 2.71347 1.78954 2.70263 1.55997 1.78765 1.78788 1.54059 2.73027 1.75578 1.42561 1.51707 1.78176 1.54630 1.63493 1.72528 1.81635 2.72142 2.72646 1.75682 1.41909 1.52194 1.78002 1.53608 1.64450 1.72980 1.81785 2.71564 1.61823 1.55273 2.73531 1.82318 2.70731 1.46469 1.77025 1.47999 1.78318 1.72400 1.62276 1.55296 2.73340 1.78622 2.72980 1.46638 1.81277 1.48214 1.72185 1.76087 1.44289 2.70880 1.77694 1.54150 1.52988 1.76856 2.72129 1.78822 1.59552 1.78652 1.45599 2.71621 1.77790 1.53515 1.53736 1.77641 2.71849 1.78407 1.58124 1.78289 1.46501 1.77406 2.72239 1.53348 1.78334 1.54734 2.71156 1.78450 1.78412 1.56209 1.46761 1.77958 2.71374 1.53369 1.78893 1.54314 2.70178 1.78792 1.78936 1.55536 1.42300 1.75441 1.58589 2.73305 1.73918 2.71716 1.48914 1.82308 1.75790 1.62783 1.43175 1.75199 1.58702 2.75015 1.76120 2.69119 1.49603 1.82878 1.75126 1.60588 3.15766 3.24063 3.12748 3.10184 3.23237 3.11564 3.17506 3.23119 2.48189 -2.05087 1.05788 -0.59450 -2.90531 -1.39312 -3.04993 0.93759 -3.13703 1.48935 -0.80631 -1.46015 1.89797 1.59067 -1.33440 -3.10653 0.25159 -2.04569 1.12760 -0.38926 0.39473 -1.13713 2.03041 -0.25644 1.32606 -1.91767 -3.13413 -1.47948 0.81654 1.40674 3.06139 -0.92577 -1.03622 0.61378 2.92978 2.05309 -2.48230 -3.09646 1.48435 -0.80526 -1.47399 3.10682 0.81720 1.09310 -0.51841 -1.10285 0.51412 2.40723 0.81177 -0.82396 1.91370 -0.13810 2.79390 1.47266 -1.87853 2.97003 -0.38116 0.94945 -2.44801 -1.15521 -2.64507 0.46063 2.00132 1.12873 -0.48697 -1.98086 -0.47705 1.11677 2.75271 -0.54543 1.78901 0.54548 -1.78716 -0.75703 -2.50746 0.34420 1.97521 0.79582 2.54566 -0.30172 -1.93180 0.60257 -2.10549 -0.80962 2.39219 -2.13925 2.37053 0.59682 -0.73171 -0.59266 -2.35941 0.67740 2.14282 2.11585 -2.38056 -0.60971 0.65054 0.61054 2.38316 -0.66174 -2.11363 1.39185 -3.07762 -1.37440 -0.24133 -1.36017 0.27002 1.37813 3.08438 -1.37462 3.09200 1.37999 0.27704 1.33787 -0.30748 -1.39762 -3.13904 -2.12391 -0.02896 2.06313 0.01845 2.11340 -2.07769 2.08933 -2.09891 -0.00681 -2.07778 2.10117 0.01116 1.15337 -2.19580 -0.42421 2.33481 0.42668 -1.21794 -2.32303 2.25180 -1.26978 2.18732 0.40214 -2.34782 -0.39608 1.26379 2.35102 -2.18208 -0.17551 -3.10765 1.39149 -1.36048 0.18012 3.04456 1.34255 -1.42792 0.32108 3.14106 -1.33532 1.40233 -0.26427 -3.09164 -1.38622 1.37845 1.21982 2.18663 -0.52725 -2.36684 -1.04251 2.37772 -2.18192 0.54093 -1.17794 -2.17874 0.51500 2.35516 1.05611 -2.40122 2.15596 -0.56081 -0.47862 -1.45535 1.27694 3.10809 1.45862 -3.10857 -1.27816 0.47196 0.42996 1.44211 -1.27088 -3.10316 -1.44224 3.10070 1.26441 -0.43805 -0.62651 0.55807 -2.37371 2.12440 0.63161 2.38823 -2.11057 -0.61188 0.60035 -0.62772 2.35801 -2.14510 -0.60695 -2.36940 2.12670 0.65110 0.08839 1.20872 2.94555 -1.56392 0.28976 1.54312 -2.95685 -1.16962 -0.09531 -1.21405 -2.94802 1.55975 -0.28392 -1.54055 2.95454 1.16330 0.25144 -1.19212 1.56176 -2.94915 -1.59761 -0.36825 2.91485 1.12723 -0.25143 1.20840 -1.56888 3.00634 1.60088 0.35686 -2.90584 -1.11602 -0.68225 2.58929 0.90433 -2.18878 2.12421 -0.60821 -2.41123 0.79633 -0.74682 2.80394 1.00092 -2.07471 -1.55631 1.20696 2.98748 -0.21993 1.58526 -2.92203 0.32591 -1.13944 1.56713 -1.20715 -3.00701 0.25484 -1.60281 2.90400 -0.36335 1.11318 -0.61594 0.65264 -2.38239 2.11598 0.60775 -2.13447 2.36432 -0.59464 0.60847 -0.64570 2.37020 -2.12652 -0.60242 2.13975 -2.36172 0.61779 -1.62829 1.17773 -0.10819 2.91210 0.45694 1.62386 -2.89499 -1.09751 1.61657 -1.19587 0.09029 -2.92542 -0.39212 -1.60368 2.90554 1.11533 -1.60621 -0.42339 1.10245 2.90154 -1.18640 -2.91985 0.08766 1.61623 1.60148 0.39720 -1.11535 -2.90670 1.19792 2.92772 -0.11835 -1.61499 0.82517 -0.41543 2.58964 -1.91412 -0.77818 0.50376 -2.54083 1.97530 -0.90232 -2.58211 0.68332 2.19215 -0.21097 1.19337 2.97001 -1.52508 -1.22700 1.53876 -2.96392 -0.13455 0.30303 -1.15680 -2.94926 1.54770 1.20791 -1.56158 2.94443 0.11117 0.75598 -1.97370 2.50412 -0.31922 -0.80951 1.91690 -2.55990 0.26753 1.92159 -0.81957 0.43289 -2.58524 -1.94243 0.81218 -0.44261 2.57114 -0.53420 1.07631 -2.37190 2.18895 -1.21717 -2.19244 2.36367 0.52439 0.53336 -1.09384 2.37603 -2.17616 1.20217 2.19565 -2.33652 -0.49658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.000996 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.266630e-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 1 1 1 1 2 2 2 2 3 3 3 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 19 20 21 22 23 24 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 9 20 44 68 8 11 20 69 20 60 70 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 79 78 79 78 79 78 79 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 2.0354 2.2722 2.086 2.0238 2.0307 2.0788 2.2727 2.0355 2.2 2.0553 2.0635 2.0619 2.0428 2.0265 2.0084 1.867 0.9785 2.0105 0.9775 1.9794 0.9782 1.7899 1.7882 1.8456 1.8551 1.9232 1.9375 1.9302 1.9288 1.9931 1.902 2.0036 1.8941 1.7345 1.7331 1.5657 1.5626 1.5643 1.5808 1.5677 1.5627 1.567 1.5624 1.9213 1.9295 1.9273 1.9273 1.8947 2.0068 1.8936 2.0056 1.9502 1.9116 1.9499 1.9138 1.9405 1.9427 1.9443 1.9393 1.9404 1.9215 1.9381 1.9237 1.7291 1.7277 2.0132 1.8891 2.011 1.8879 2.0056 1.8887 2.0 1.8931 1.7382 1.7428 1.8799 1.8444 1.9744 1.9115 2.0043 1.8902 1.7285 1.7278 1.908 1.9543 1.9259 1.9356 2.0338 1.8763 2.0162 1.8876 1.7293 1.7278 1.8745 2.0368 1.8868 2.0169 1.7339 1.7327 1.7936 1.8004 1.7434 1.729 1.734 1.7328 1.8936 2.0062 1.8879 2.0115 1.7899 1.7884 1.7932 1.7989 1.7338 1.7328 1.9173 1.9448 1.9128 1.95 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 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 9 9 20 20 44 8 8 8 11 11 20 20 60 21 21 21 44 44 61 61 71 43 62 2 1 2 86 87 80 81 1 1 1 2 2 3 4 84 85 84 85 82 83 82 83 92 93 80 81 90 91 6 1 1 4 84 85 86 87 82 83 92 93 3 4 7 86 87 1 2 3 4 6 4 80 81 18 18 18 20 20 22 19 19 19 21 21 23 8 8 8 8 14 14 14 16 16 38 9 9 9 9 15 15 15 17 17 39 30 30 30 30 32 32 32 52 52 70 31 31 31 31 33 33 33 53 53 71 26 26 26 26 28 28 28 42 42 44 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 28 28 28 28 30 30 30 64 64 66 29 29 29 29 31 31 31 65 65 67 11 11 11 11 14 14 14 26 26 40 10 10 10 10 15 15 15 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 32 32 32 32 56 56 56 58 58 60 33 33 33 33 57 57 57 59 59 61 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 6 7 8 9 11 12 13 14 15 20 20 20 20 20 20 21 26 27 28 29 30 31 32 33 34 35 38 39 40 41 43 44 44 44 46 47 50 51 52 53 56 57 60 61 62 66 67 68 69 70 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 81 81 81 81 81 81 81 81 81 81 82 82 82 82 82 82 82 82 82 82 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 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 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 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 97 97 97 97 97 97 97 97 97 97 44 68 44 68 68 11 20 69 20 69 60 70 70 44 61 71 61 73 71 73 73 72 72 80 81 90 94 95 90 91 2 3 78 3 78 78 79 90 91 88 89 88 89 96 97 94 95 94 95 94 95 85 4 84 84 86 87 92 93 92 93 96 97 96 97 91 88 89 88 89 82 83 7 5 96 97 20 22 24 22 24 24 21 23 25 23 25 25 14 16 38 76 16 38 76 38 76 76 15 17 39 77 17 39 77 39 77 77 32 52 70 74 52 70 74 70 74 74 33 53 71 75 53 71 75 71 75 75 28 42 44 46 42 44 46 44 46 46 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 30 64 66 68 64 66 68 66 68 68 31 65 67 69 65 67 69 67 69 69 14 26 40 63 26 40 63 40 63 63 15 27 41 62 27 41 62 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 56 58 60 76 58 60 76 60 76 76 57 59 61 77 59 61 77 61 77 77 94.2049 93.5257 86.7038 91.4284 99.9773 99.8581 91.0628 94.6111 87.6158 92.8561 92.5297 92.2014 92.8571 85.3014 92.4136 92.4235 91.6089 93.8896 93.6121 85.6909 88.5525 160.8198 160.7943 136.7835 138.7475 130.3877 150.506 151.4563 125.2779 124.079 97.1755 94.1999 121.392 94.3437 121.2246 121.7595 123.5442 150.6716 150.8385 124.9871 124.0826 149.4034 149.7225 123.6995 123.335 153.1069 152.1376 128.1704 129.1203 127.0498 126.8391 99.0843 100.7595 130.1134 127.8447 126.6484 126.8831 151.9102 152.3245 127.3879 127.1453 127.1791 127.112 137.1695 137.5403 99.5962 128.6796 129.0661 136.9295 138.6151 137.0186 138.2334 105.9556 105.5491 149.5912 148.8799 110.689 108.304 108.1561 110.5966 110.9753 108.0169 110.8483 108.7066 108.0865 110.4764 110.3184 108.3256 87.4776 104.1407 155.9939 93.7384 100.5964 81.7366 156.5499 98.9092 101.7921 87.9875 87.4912 104.3002 155.2215 94.1611 100.5574 81.3118 156.2655 99.4638 101.9487 87.6412 156.6789 85.0266 93.3204 100.5332 81.6981 90.9238 100.5692 155.5025 99.8384 104.4817 157.6522 85.9159 92.5778 100.3381 82.0223 90.2682 100.3567 154.3406 100.7778 104.6822 156.5682 100.2201 88.5534 86.0449 102.7176 91.4819 84.9906 101.5801 100.937 157.4351 156.0944 98.7307 89.0272 84.7911 104.0055 93.233 83.809 102.2828 100.7967 156.7567 87.5488 101.9993 84.9813 155.7836 101.8619 155.6148 88.4182 102.3891 102.1989 88.9545 87.9287 101.9447 83.9452 155.473 102.532 154.8514 89.3818 102.4239 102.4369 88.2709 156.432 100.602 81.6806 86.9189 102.0861 88.5987 93.6755 98.8504 104.07 155.9248 156.2146 100.6575 81.3065 87.206 101.9888 88.013 94.2172 99.1087 104.156 155.5965 92.718 88.9644 156.7207 104.4603 155.1201 83.9211 101.4243 84.798 102.1699 98.7787 92.9711 88.9838 156.6222 102.3347 156.4049 84.0199 103.8686 84.9216 98.6526 100.8895 82.6715 155.2028 101.8114 88.3225 87.6571 101.3298 155.9206 102.4571 91.4152 102.3591 83.4224 155.6273 101.8666 87.9578 88.0855 101.7799 155.7598 102.2191 90.5979 102.1514 83.9384 101.645 155.9831 87.862 102.178 88.656 155.3608 102.2436 102.2222 89.5026 84.0882 101.9611 155.489 87.8718 102.4975 88.4179 154.8017 102.4389 102.5218 89.1166 81.5328 100.5186 90.8652 156.5926 99.6488 155.6803 85.3212 104.4553 100.7217 93.2662 82.0337 100.3829 90.9285 157.5713 100.9096 154.1933 85.7169 104.7816 100.3404 92.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A269 A270 A271 A272 A273 A274 A275 9 20 21 44 9 20 21 1 2 4 4 1 2 4 20 69 73 71 20 69 73 44 8 44 21 44 8 44 -1 -1 -1 -1 -2 -2 -2 180.9087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.6739 179.191 177.7249 185.2045 178.5228 181.9208 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 44 68 81 81 81 44 44 44 68 68 68 9 9 20 20 68 68 9 20 44 11 20 69 8 20 69 8 8 8 11 11 11 1 3 78 8 11 60 60 60 70 70 70 20 70 20 60 44 61 71 79 21 21 61 61 73 73 1 84 21 44 71 73 21 61 73 44 61 71 72 43 72 62 2 2 2 2 1 1 1 1 2 2 2 2 94 94 94 94 86 86 86 86 95 95 95 95 87 87 87 87 90 90 90 90 80 80 80 80 91 91 91 91 81 81 81 81 1 1 1 2 2 2 3 3 3 4 4 4 90 90 90 90 84 84 84 84 91 91 91 91 85 85 85 85 88 88 88 88 84 84 84 84 89 89 89 89 85 85 85 85 88 88 88 88 82 82 82 82 89 89 89 89 83 83 83 83 96 96 96 96 82 82 82 82 97 97 97 97 83 83 83 83 94 94 94 94 92 92 92 92 95 95 95 95 93 93 93 93 94 94 94 94 80 80 80 80 95 95 95 95 81 81 81 81 94 94 94 94 90 90 90 90 95 95 95 95 91 91 91 91 6 6 6 6 1 1 1 1 4 4 4 4 86 86 86 86 84 84 84 84 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 82 82 82 82 93 93 93 93 83 83 83 83 96 96 96 96 92 92 92 92 97 97 97 97 93 93 93 93 3 3 3 3 4 4 4 4 7 7 7 7 88 88 88 88 86 86 86 86 89 89 89 89 87 87 87 87 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 96 96 96 96 80 80 80 80 97 97 97 97 81 81 81 1 1 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 20 20 20 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 21 4 4 4 4 4 4 44 44 4 4 4 4 4 4 4 4 4 4 6 6 7 7 8 8 8 8 9 9 9 9 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 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 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 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 44 44 44 44 44 44 44 44 46 46 46 46 46 46 46 46 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 53 53 53 53 53 53 53 53 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 60 60 60 60 61 61 61 61 62 62 62 62 66 66 66 66 66 66 66 66 67 67 67 67 67 67 67 67 68 68 68 68 69 69 69 69 70 70 70 70 71 71 71 71 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 9 9 20 20 20 20 20 20 20 20 20 44 44 44 44 44 44 68 68 68 8 8 8 11 11 11 20 20 20 20 20 20 69 69 69 69 69 20 20 20 20 20 20 60 60 70 70 21 21 21 73 44 44 44 44 44 44 71 71 61 61 61 61 71 71 71 73 73 73 43 72 62 72 80 80 80 80 81 81 81 81 90 90 90 90 86 86 86 86 94 94 94 94 87 87 87 87 95 95 95 95 80 80 80 80 90 90 90 90 81 81 81 81 91 91 91 91 78 78 78 78 78 78 78 78 78 79 79 79 84 84 84 84 90 90 90 90 85 85 85 85 91 91 91 91 84 84 84 84 88 88 88 88 85 85 85 85 89 89 89 89 82 82 82 82 88 88 88 88 83 83 83 83 89 89 89 89 82 82 82 82 96 96 96 96 83 83 83 83 97 97 97 97 92 92 92 92 94 94 94 94 93 93 93 93 95 95 95 95 80 80 80 80 94 94 94 94 81 81 81 81 95 95 95 95 90 90 90 90 94 94 94 94 91 91 91 91 95 95 95 95 85 85 85 85 84 84 84 84 84 84 84 84 84 84 84 84 86 86 86 86 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 92 92 92 92 83 83 83 83 93 93 93 93 92 92 92 92 96 96 96 96 93 93 93 93 97 97 97 97 96 96 96 96 97 97 97 97 91 91 91 91 86 86 86 86 88 88 88 88 87 87 87 87 89 89 89 89 88 88 88 88 89 89 89 89 82 82 82 82 83 83 83 83 80 80 80 80 96 96 96 96 81 81 81 81 97 97 97 81 81 2 3 78 2 3 78 2 3 78 4 84 4 84 4 84 88 88 88 80 80 80 90 90 90 1 3 78 1 3 78 89 89 89 89 89 1 2 78 1 2 78 96 96 82 82 79 79 79 5 1 84 1 84 1 84 83 83 97 97 97 97 83 83 83 5 5 5 85 7 91 6 14 16 38 76 15 17 39 77 14 26 40 63 46 48 50 66 34 36 38 40 47 49 51 67 35 37 39 41 8 16 38 76 11 26 40 63 9 17 39 77 10 27 41 62 18 22 24 18 22 24 18 22 24 19 23 25 28 42 44 46 11 14 40 63 29 43 45 47 10 15 41 62 26 42 44 46 30 64 66 68 27 43 45 47 31 65 67 69 32 52 70 74 28 64 66 68 33 53 71 75 29 65 67 69 30 52 70 74 56 58 60 76 31 53 71 75 57 59 61 77 50 52 54 56 12 36 38 40 51 53 55 57 13 37 39 41 8 14 16 76 12 34 36 40 9 15 17 77 13 35 37 41 11 14 26 63 12 34 36 38 10 15 27 62 13 35 37 39 27 29 45 47 26 28 42 46 26 28 42 46 26 28 42 44 12 48 50 66 27 29 43 45 13 49 51 67 12 46 48 66 34 52 54 56 13 47 49 67 35 53 55 57 30 32 70 74 34 50 54 56 31 33 71 75 35 51 55 57 34 50 52 54 32 58 60 76 35 51 53 55 33 59 61 77 32 56 58 76 33 57 59 77 10 15 27 41 12 46 48 50 28 30 64 68 13 47 49 51 29 31 65 69 28 30 64 66 29 31 65 67 30 32 52 74 31 33 53 75 8 14 16 38 32 56 58 60 9 15 17 39 33 57 59 142.2194 -117.4933 60.6222 -34.046 -166.4533 -79.8227 -174.744 53.7206 -179.7363 85.3424 -46.1929 -83.6535 108.744 91.142 -76.4605 -177.9859 14.4117 -117.2071 64.5974 -22.3064 22.6143 -65.1502 116.327 -14.691 75.974 -109.8758 -179.5696 -84.7747 46.7802 80.607 175.4019 -53.0433 -59.3779 35.1513 167.8519 117.622 -142.2411 -177.4112 85.0508 -46.132 -84.4518 178.0102 46.8274 62.6306 -29.7021 -63.1897 29.4551 137.9292 46.5121 -47.2089 109.6738 -7.9148 160.0846 84.3755 -107.6251 170.1645 -21.8361 54.3922 -140.2617 -66.1843 -151.5477 26.3988 114.6717 64.6664 -27.9074 -113.4966 -27.31 64.0135 157.7463 -31.2593 102.5126 31.2514 -102.3957 -43.3732 -143.6685 19.7204 113.1723 45.5782 145.8368 -17.3126 -110.7032 34.5234 -120.6392 -46.3908 137.0578 -122.5621 135.8285 34.2026 -41.9163 -33.9627 -135.1904 38.8032 122.7687 121.2301 -136.3966 -34.9357 37.2727 34.9831 136.5462 -37.919 -121.1026 79.7433 -176.3382 -78.7507 -13.8368 -77.9293 15.4737 78.963 176.7253 -78.7633 177.1535 79.0641 15.871 76.6745 -17.5955 -80.0675 -179.8432 -121.7014 -1.6647 118.1991 1.0524 121.0891 -119.0471 119.7012 -120.2621 -0.3983 -119.0523 120.3807 0.6346 66.0694 -125.8264 -24.3195 133.7582 24.4637 -69.7658 -133.0821 129.0355 -72.7243 125.3438 23.0658 -134.5016 -22.7214 72.3789 134.684 -125.044 -10.0587 -178.0557 79.7227 -77.9499 10.3189 174.4432 76.9262 -81.8111 18.3801 179.9622 -76.5231 80.3407 -15.1386 -177.1353 -79.4238 78.9801 69.8993 125.2914 -30.2009 -135.6018 -59.7331 136.2275 -125.0208 30.9861 -67.4943 -124.8363 29.5037 134.9369 60.5112 -137.5789 123.5293 -32.1316 -27.4239 -83.3833 73.163 178.0805 83.5707 -178.1087 -73.233 27.039 24.6332 82.6253 -72.8175 -177.7994 -82.6323 177.6586 72.4469 -25.0917 -35.8977 31.9763 -136.0034 121.7196 36.1899 136.8358 -120.9277 -35.0556 34.3955 -35.9705 135.1012 -122.9091 -34.7741 -135.7538 121.8548 37.3018 5.068 69.2563 168.7722 -89.6045 16.6037 88.4132 -169.416 -67.0148 -5.4584 -69.5651 -168.9132 89.3624 -16.2569 -88.2619 169.2879 66.6583 14.4131 -68.2982 89.4896 -168.9657 -91.5421 -21.1063 167.0036 64.5814 -14.4005 69.2274 -89.8961 172.2464 91.7291 20.4563 -166.4888 -63.9413 -39.0812 148.3613 51.8273 -125.3991 121.7161 -34.8444 -138.1471 45.6366 -42.7924 160.6471 57.3444 -118.8719 -89.1788 69.1489 171.1623 -12.6129 90.8337 -167.4164 18.683 -65.2824 89.7966 -69.1554 -172.2839 14.5974 -91.8398 166.3822 -20.8299 63.7769 -35.2958 37.3838 -136.5046 121.234 34.8257 -122.2915 135.47 -34.0664 34.8631 -36.9894 135.8014 -121.843 -34.5158 122.5985 -135.3171 35.3961 -93.2938 67.4808 -6.2035 166.8518 26.1782 93.04 -165.8716 -62.885 92.6213 -68.5195 5.1719 -167.6169 -22.4628 -91.8827 166.4773 63.9065 -92.0261 -24.255 63.1688 166.2486 -67.9788 -167.2963 5.0238 92.6004 91.7547 22.7553 -63.9082 -166.5444 68.6369 167.7485 -6.7784 -92.529 47.2797 -23.8057 148.3747 -109.6703 -44.5901 28.8581 -145.5835 113.171 -51.7103 -147.9471 39.1441 125.595 -12.0851 68.3767 170.1718 -87.3776 -70.305 88.1593 -169.8262 -7.7206 17.3587 -66.2846 -168.9838 88.6736 69.2123 -89.467 168.7072 6.3659 43.3194 -113.0784 143.483 -18.2772 -46.3713 109.8402 -146.6622 15.3448 110.1007 -46.9574 24.8101 -148.1222 -111.2887 46.5386 -25.3557 147.3206 -30.6016 61.6794 -135.894 125.4229 -69.7446 -125.6238 135.4211 30.0375 30.5574 -62.677 136.1346 -124.688 68.8775 125.8039 -133.8695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 1 (5D, 7F) 4 lanl2dz 1 2 3 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 28 18 D and up 1 2 2 469.9324331 85.4236411 21.2674984 -10.00000000 -69.40848050 -12.09510200 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 162.1686097 176.5333232 68.9562010 13.5792838 3.00000000 22.02536180 443.01810880 145.56964110 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 69.0181506 275.5955596 47.1315453 12.9874075 5.00000000 4.98828240 256.69458530 78.47544500 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 15 No pseudopotential on this center. 79 15 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 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-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 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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 Co3H3NiO70P2W18(10-,11) 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 4726.518522000001 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AuxInfo=1/1/N:1;2;3;4;18,20,22,24,78;19,21,23,25,79;72;73;8;9;10;11;12;13;14;15;16;17;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/E:;;;;2*(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;1.1,2.1,3.1,4.1,5.4;1.1,2-1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:97CoCoCoNiHHHOOO3O3OOOOO1O1O1O1O1OO1O1O1O1OOOOOOOOOOO1O1OOOOO1O1O3O3OOO1O1OOOOO1O1OOO1O1OOO1O1O1O1OOOOOOOOO1O1OOP4P4WWWWWWWWWWWWWWWWWW/rB:;;;;;;s2;s1;s1s3;s2s4;;;;;;;;;;s4;;;;;;;;;;;;;;;;;;;;;;;s1s4;s2s3;;;;;;;;;;;;;;;s3;s4;;;;;;;s1;s2;s3;s4;s6s7;s4s5;;;;;s18s20s22s24;s19s21s23s25;s8s14s16s38s76;s9s15s17s39s77;s30s32s52s70s74;s31s33s53s71s75;s26s28s42s44s46;s27s29s43s45s47;s12s46s48s50s66;s13s47s49s51s67;s28s30s64s66s68;s29s31s65s67s69;s11s14s26s40s63;s10s15s27s41s62;s34s50s52s54s56;s35s51s53s55s57;s12s34s36s38s40;s13s35s37s39s41;s32s56s58s60s76;s33s57s59s61s77;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0105651 0.0049424 0.0049239 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= 1364 1370 1370 1370 1371 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 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= 81903 LenP2D= 267935. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1515 RedAO= T EigKep= 1.44D-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= 1364 1370 1370 1370 1371 MxSgAt= 97 MxSgA2= 97. 1 open 1 1 1 -7781.50034423356 -7781.50034408751 0.000000146050 -7781.50034426952 -0.000000182008 -7781.50034427709 -0.000000007574 -7781.50034428954 -0.000000012449 -7781.50034430016 -0.000000010623 -7781.50034434645 -0.000000046282 -7781.50034439510 -0.000000048654 -7781.50034446003 -0.000000064931 -7781.50034453518 -0.000000075153 -7781.50034460647 -0.000000071290 -7781.50034468679 -0.000000080319 -7781.50034479678 -0.000000109991 -7781.50034488398 -0.000000087195 -7781.50034496713 -0.000000083150 -7781.50034508173 -0.000000114604 -7781.50034513269 -0.000000050961 -7781.50034520016 -0.000000067463 -7781.50034523041 -0.000000030253 -7781.50034525064 -0.000000020227 -7781.50034525109 -0.000000000451 -7781.50034526007 -0.000000008986 -7781.50034526601 -0.000000005937 -7781.50034527126 -0.000000005253 -7781.50034527333 -0.000000002066 -7781.50034527389 -0.000000000560 -7781.50034527550 -0.000000001608 -7781.50034527643 -0.000000000931 -7781.50034527739 -0.000000000960 -7781.50034527844 -0.000000001048 -7781.50034527965 -0.000000001208 -7781.50034527963 0.000000000015 -7781.50034528002 -0.000000000386 -7781.50034528122 -0.000000001208 -7781.50034528296 -0.000000001739 -7781.50034528397 -0.000000001004 -7781.50034528554 -0.000000001572 -7781.50034528635 -0.000000000808 -7781.50034528700 -0.000000000655 -7781.50034528646 0.000000000546 -7781.50034528615 0.000000000306 -7781.50034528790 -0.000000001746 -7781.50034528827 -0.000000000378 -7781.50034528927 -0.000000000997 -7781.50034528956 -0.000000000291 -7781.50034528873 0.000000000829 -7781.50034528932 -0.000000000589 -7781.50034528747 0.000000001848 -7781.50034528779 -0.000000000320 -7781.50034528748 0.000000000313 -7781.50034528729 0.000000000189 -7781.50034528774 -0.000000000444 -7781.50034528836 -0.000000000626 -7781.50034528995 -0.000000001586 -7781.50034528996 -0.000000000007 -7781.50034529031 -0.000000000357 -7781.50034529025 0.000000000065 -7781.50034529012 0.000000000131 -7781.50034529080 -0.000000000684 -7781.50034529025 0.000000000553 -7781.50034528796 0.000000002285 -7781.50034528776 0.000000000204 -7781.50034528814 -0.000000000386 -7781.50034528780 0.000000000342 -7781.50034529 65 30.4262 6.655800209553e+03 -9.746771539570e+04 4.362675482136e+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. 30.4262 30.4262 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 Ni 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 P P W W W W W W W W W W W W W W W W W W 59 59 59 61 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 31 31 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 183 0.00000 0.00000 0.00000 0.00000 0.00665 -0.00051 -0.00052 0.06842 0.06885 0.10252 0.12147 0.00007 0.00003 0.00209 0.00173 0.00007 0.00044 0.00091 0.00071 0.13755 0.12679 0.00101 0.00094 0.00011 0.00034 -0.00165 0.00111 0.00102 0.00176 0.00042 -0.00046 0.00105 -0.00274 0.00018 0.00010 0.00009 0.00006 0.00598 0.00566 0.00360 0.00241 0.00106 0.00071 0.10918 0.10216 0.00381 0.00238 0.00007 0.00007 0.00015 0.00011 0.00442 0.00498 0.00009 0.00005 0.00445 0.00485 0.00009 0.00023 0.06103 0.05047 0.00072 -0.00033 0.00006 0.00048 0.00576 0.00572 0.06831 0.06860 0.06127 0.05772 0.04995 -0.02530 0.00009 0.00011 0.00041 -0.00065 0.00484 0.00325 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 0.00030 0.00030 0.00033 -0.00013 2.97075 -0.22852 -0.23278 -4.14783 -4.17375 -6.21470 -7.36356 -0.00412 -0.00195 -0.12678 -0.10498 -0.00401 -0.02679 -0.05544 -0.04302 -8.33813 -7.68566 -0.06133 -0.05701 -0.00695 -0.02077 0.10017 -0.06714 -0.06189 -0.10667 -0.02535 0.02786 -0.06389 0.16615 -0.01079 -0.00595 -0.00540 -0.00391 -0.36234 -0.34318 -0.21852 -0.14637 -0.06403 -0.04317 -6.61871 -6.19303 -0.23083 -0.14436 -0.00442 -0.00431 -0.00906 -0.00640 -0.26774 -0.30194 -0.00537 -0.00286 -0.26961 -0.29405 -0.00563 -0.01396 -3.69949 -3.05966 -0.04390 0.02014 -0.00367 -0.02882 -0.34935 -0.34693 -4.14115 -4.15879 -3.71429 -3.49889 -3.02813 1.53338 -0.00541 -0.00652 -0.02472 0.03967 0.87727 0.58793 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 0.00011 0.00011 0.00012 -0.00004 1.06004 -0.08154 -0.08306 -1.48005 -1.48930 -2.21756 -2.62750 -0.00147 -0.00070 -0.04524 -0.03746 -0.00143 -0.00956 -0.01978 -0.01535 -2.97525 -2.74243 -0.02188 -0.02034 -0.00248 -0.00741 0.03574 -0.02396 -0.02208 -0.03806 -0.00905 0.00994 -0.02280 0.05929 -0.00385 -0.00212 -0.00193 -0.00139 -0.12929 -0.12246 -0.07797 -0.05223 -0.02285 -0.01540 -2.36172 -2.20983 -0.08236 -0.05151 -0.00158 -0.00154 -0.00323 -0.00228 -0.09554 -0.10774 -0.00192 -0.00102 -0.09620 -0.10493 -0.00201 -0.00498 -1.32007 -1.09176 -0.01566 0.00719 -0.00131 -0.01028 -0.12466 -0.12379 -1.47767 -1.48396 -1.32535 -1.24849 -1.08051 0.54715 -0.00193 -0.00233 -0.00882 0.01415 0.31303 0.20979 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 -0.00004 0.99094 -0.07623 -0.07765 -1.38357 -1.39221 -2.07300 -2.45622 -0.00137 -0.00065 -0.04229 -0.03502 -0.00134 -0.00894 -0.01849 -0.01435 -2.78130 -2.56366 -0.02046 -0.01901 -0.00232 -0.00693 0.03341 -0.02240 -0.02064 -0.03558 -0.00846 0.00929 -0.02131 0.05542 -0.00360 -0.00199 -0.00180 -0.00130 -0.12086 -0.11447 -0.07289 -0.04882 -0.02136 -0.01440 -2.20776 -2.06577 -0.07699 -0.04815 -0.00148 -0.00144 -0.00302 -0.00213 -0.08931 -0.10072 -0.00179 -0.00095 -0.08993 -0.09809 -0.00188 -0.00466 -1.23402 -1.02059 -0.01464 0.00672 -0.00123 -0.00961 -0.11653 -0.11572 -1.38134 -1.38722 -1.23895 -1.16710 -1.01008 0.51148 -0.00181 -0.00217 -0.00825 0.01323 0.29263 0.19611 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 -0.818190 -0.809944 0.042692 0.598520 0.010027 -0.014286 -0.014119 0.014513 0.013272 -0.058350 -0.039590 0.005636 0.007267 0.031575 0.024841 0.000148 0.005768 0.027004 0.028194 -0.112529 -0.074361 0.025889 0.030282 0.032370 0.023008 -0.011534 0.037221 0.019925 0.025977 0.015947 0.003110 0.034313 -0.034931 0.008553 0.007971 0.002873 0.003532 0.024469 0.024759 0.009660 0.012338 0.006071 0.013089 -0.011668 -0.060511 0.009580 0.012298 0.002859 0.003649 0.008398 0.007961 0.019737 0.013816 0.004475 0.003873 0.019988 0.014511 -0.000204 -0.000719 0.022347 0.033223 0.013468 0.003583 0.000246 0.006355 0.022015 0.024789 0.013267 0.016334 0.019728 0.053403 -0.085867 0.141028 -0.000417 -0.001627 0.016567 0.000086 0.038504 0.037462 0.010826 0.011298 0.017249 0.010385 0.003418 0.011150 0.006630 0.007898 0.010549 0.011510 0.004247 0.011359 0.009240 0.007306 0.006763 0.007870 0.017647 0.009943 0.543558 0.494024 -0.104962 -1.356285 0.064027 0.032682 0.031147 -0.079072 -0.078215 0.083187 0.073903 -0.002256 -0.003748 -0.013193 -0.013005 -0.009536 -0.011133 -0.011920 -0.013493 0.056961 -0.005346 -0.010898 -0.014170 -0.015128 -0.012482 0.014459 -0.007594 -0.005465 -0.012636 -0.011307 -0.003623 -0.012580 0.018469 -0.004041 -0.004634 -0.001164 -0.001579 -0.012325 -0.015577 -0.000515 -0.002525 0.009125 -0.001295 0.054296 0.082220 -0.000585 -0.002903 -0.001293 -0.001684 -0.003621 -0.004461 -0.008170 -0.002255 -0.003009 -0.003023 -0.008316 -0.003210 0.002844 0.005203 -0.037397 -0.011393 -0.002338 0.009744 -0.009895 -0.011451 -0.011012 -0.015520 -0.078925 -0.081966 -0.042321 -0.014299 0.200515 -0.659672 0.002016 0.005559 -0.011315 -0.002002 -0.016530 -0.020521 -0.012124 -0.012529 -0.010669 -0.004897 0.008112 0.000321 -0.002663 -0.003912 -0.011995 -0.012667 0.007499 -0.000119 -0.004512 -0.003631 -0.002853 -0.003953 -0.010310 -0.004455 0.274633 0.315920 0.062271 0.757765 -0.074053 -0.018396 -0.017029 0.064560 0.064942 -0.024837 -0.034314 -0.003380 -0.003519 -0.018382 -0.011836 0.009388 0.005365 -0.015084 -0.014701 0.055568 0.079706 -0.014991 -0.016111 -0.017243 -0.010526 -0.002925 -0.029627 -0.014461 -0.013341 -0.004640 0.000513 -0.021733 0.016462 -0.004512 -0.003337 -0.001709 -0.001954 -0.012144 -0.009182 -0.009146 -0.009814 -0.015195 -0.011795 -0.042628 -0.021709 -0.008994 -0.009394 -0.001566 -0.001965 -0.004777 -0.003500 -0.011567 -0.011561 -0.001467 -0.000850 -0.011672 -0.011300 -0.002640 -0.004484 0.015049 -0.021830 -0.011130 -0.013327 0.009649 0.005096 -0.011002 -0.009270 0.065658 0.065632 0.022593 -0.039104 -0.114648 0.518645 -0.001598 -0.003932 -0.005252 0.001916 -0.021973 -0.016941 0.001298 0.001230 -0.006580 -0.005488 -0.011530 -0.011471 -0.003967 -0.003986 0.001445 0.001157 -0.011745 -0.011240 -0.004727 -0.003675 -0.003910 -0.003917 -0.007337 -0.005488 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 -0.443836 -0.451693 1.244069 0.357706 0.012006 -0.028085 -0.027575 0.043260 0.030267 0.004666 -0.009975 -0.006481 -0.005193 -0.031222 -0.025728 0.000568 -0.000586 -0.016818 -0.008408 0.027557 0.044158 -0.017744 -0.011066 -0.001055 0.007030 -0.017960 -0.033154 -0.023737 -0.026668 -0.000347 0.009363 0.007107 0.002809 -0.001471 -0.000133 -0.002697 -0.002000 -0.003134 -0.004090 -0.011050 -0.010753 -0.017126 -0.013675 -0.079471 -0.001645 -0.010657 -0.010815 -0.002969 -0.002152 -0.001560 -0.000158 -0.006363 -0.008843 0.000656 0.001094 -0.005838 -0.006739 0.002716 0.000796 0.094229 0.132964 -0.013598 -0.015342 0.000122 -0.001029 -0.005319 -0.004375 0.034573 0.025592 0.086365 0.094731 -0.067331 1.116872 0.002441 0.002125 0.000359 0.010721 -0.013684 -0.000671 -0.002658 -0.000777 0.009016 0.010185 -0.021086 -0.020070 -0.005044 -0.003269 -0.004020 -0.001426 -0.021442 -0.019253 0.000111 0.001832 -0.004909 -0.003119 0.009805 0.010455 -0.073675 0.106837 -0.007397 0.210832 0.035082 -0.013904 0.015063 0.149353 0.143614 0.079777 0.113057 0.000007 0.000077 0.019812 0.024117 0.004426 0.004481 0.011219 0.009646 0.000270 -0.004572 -0.010765 -0.010735 -0.000302 0.000325 -0.001103 0.000470 -0.011760 -0.022899 -0.014447 -0.008671 -0.000644 0.001067 0.002543 0.002234 0.002600 0.002503 0.004564 0.004917 0.001381 0.002831 0.004825 -0.008497 -0.054665 -0.079529 -0.001079 -0.002847 -0.002436 -0.002531 -0.002854 -0.002267 -0.005641 -0.010411 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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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2.35686 2.36613 2.39208 2.39964 2.40134 2.40565 2.40831 2.41624 2.42734 2.43725 2.44135 2.44631 2.44707 2.45102 2.46276 2.46545 2.46641 2.47116 2.47258 2.47449 2.47925 2.48250 2.48856 2.49312 2.51691 2.52981 2.54287 2.55684 2.55736 2.56808 2.58256 2.58858 2.63134 2.65979 2.66135 2.66703 2.67297 2.68888 2.70764 2.71450 2.73707 2.74607 2.75652 2.76422 2.77683 2.93763 2.95082 2.95278 2.95410 2.96929 2.98639 3.04755 3.47182 3.56992 3.64517 8.80613 11.10197 12.44905 12.82342 13.65708 14.43325 14.49965 14.90701 15.24360 15.58976 17.34986 17.62528 18.57172 19.65346 19.67336 20.31062 20.49285 20.56976 20.65309 20.88009 21.40348 21.69733 11-A. -1.24522078e+00 1.64581096e+00 -5.81658455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1650 4.1832 -1.4784 5.4500 -2011.4909 -1383.4819 -1414.0187 -27.2464 -0.7788 5.5876 -408.4937 219.5153 188.9785 -27.2464 -0.7788 5.5876 -92.9171 85.9300 -5.3905 -43.9943 -12.6319 -4.3695 -19.9288 2.2812 -31.1404 5.3100 -134469.6077 -38456.9037 -38340.3754 -12.4441 -13.1952 -1431.7280 119.2013 -30.2780 6.1125 -28315.9389 -27267.3318 -12896.7231 21.8570 18.5680 74.5386 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