Gaussian 09 GINC-KIMIK2035 CBGUSER 000251404 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.2335999999998 0 1 AuxInfo=1/0/N:25,21,19,16,15,22,13,18,10,20,11,17,14,23,6,7,5,12,9,24,8,4,2,3,1/CRV:20.3,24.1/rA:59OOO1CCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s5;s1s9s11;s7s10;s8;s6;s14s15;s9;s8;s4;s14;s8;s18;s2s20s22;s1s3s17;s17;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25279.inp" -scrdir="/scratch/" chk=000251404.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251404 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 25 25 25 12 24 23 59 24 5 9 10 19 6 11 26 7 15 27 8 13 28 14 18 21 12 17 29 13 30 31 12 32 33 34 35 36 16 20 37 16 38 39 40 41 24 25 42 22 43 44 45 46 47 23 48 49 50 51 52 23 53 54 55 56 57 58 1.463 1.3926 1.4463 0.9719 1.2001 1.5671 1.5634 1.5384 1.5353 1.5346 1.5381 1.1213 1.5586 1.5386 1.1173 1.5651 1.545 1.118 1.5636 1.5549 1.536 1.5654 1.5366 1.1086 1.5395 1.1055 1.1051 1.5364 1.1066 1.1002 1.1035 1.1084 1.1068 1.5378 1.5362 1.12 1.5326 1.1065 1.1064 1.1063 1.1066 1.5312 1.5243 1.1183 1.5319 1.1065 1.1066 1.0979 1.0973 1.0951 1.5326 1.1062 1.1086 1.0945 1.0967 1.0961 1.5362 1.1091 1.1046 1.1117 1.1 1.0971 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 23 5 5 5 9 9 10 4 4 4 6 6 11 5 5 5 7 7 15 6 6 6 8 8 13 7 7 7 14 14 18 4 4 4 12 12 17 4 4 4 13 13 30 5 5 5 12 12 32 1 1 1 9 9 11 7 7 7 10 10 35 8 8 8 16 16 20 6 6 6 16 16 38 14 14 14 15 15 40 9 9 9 24 24 25 8 8 8 22 22 43 4 4 4 45 45 46 14 14 14 23 23 48 8 8 8 50 50 51 18 18 18 23 23 53 2 2 2 20 20 22 1 1 3 17 17 17 56 56 57 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 24 59 9 10 19 10 19 19 6 11 26 11 26 26 7 15 27 15 27 27 8 13 28 13 28 28 14 18 21 18 21 21 12 17 29 17 29 29 13 30 31 30 31 31 12 32 33 32 33 33 9 11 34 11 34 34 10 35 36 35 36 36 16 20 37 20 37 37 16 38 39 38 39 39 15 40 41 40 41 41 24 25 42 25 42 42 22 43 44 43 44 44 45 46 47 46 47 47 23 48 49 48 49 49 50 51 52 51 52 52 23 53 54 53 54 54 20 22 55 22 55 55 3 17 17 56 57 58 57 58 58 110.9171 111.0181 100.8936 107.3632 112.3974 114.67 110.9963 110.1991 111.0358 103.7713 108.1494 119.4361 106.9985 106.9725 107.495 111.2815 109.7718 110.9796 108.9242 108.3617 110.5886 111.6005 107.4736 112.1287 107.3952 107.3981 107.3892 109.3854 110.9343 107.5446 111.8319 109.6553 104.0348 116.7072 109.5002 104.7476 110.6888 110.7914 110.2969 110.5036 110.5211 109.9134 109.7183 105.7944 103.097 112.2385 112.6728 110.5885 112.2893 106.0944 106.2746 109.1099 104.8248 108.238 114.0442 113.9452 113.8148 109.5855 109.3947 109.1832 108.8183 105.7268 111.5887 111.5907 107.2963 110.8212 107.6209 107.6971 111.2321 109.702 110.3323 109.6952 109.9222 105.8134 110.6378 109.9911 110.3456 109.8027 110.2799 105.6695 104.263 113.4928 111.3225 109.5117 108.9054 109.1672 112.8091 109.5903 109.7474 109.5864 109.0339 105.8342 111.3717 111.8271 111.7555 106.6693 107.0563 107.8844 110.3144 111.0153 111.2651 109.6145 109.3846 105.1141 111.6155 111.3283 111.5207 107.3838 107.5641 107.1943 111.1947 110.1891 109.9885 109.0538 110.4912 105.7801 103.7193 109.657 107.6272 112.49 111.6575 111.2972 118.6148 110.6936 130.6914 111.0495 112.3082 111.2481 107.1016 107.2956 107.5896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 24 24 24 12 12 59 59 59 9 9 9 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 15 15 15 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 13 13 13 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 18 18 18 21 21 21 7 7 7 14 14 14 21 21 21 7 7 7 14 14 14 18 18 18 4 4 4 17 17 17 29 29 29 4 4 4 12 12 12 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 8 8 8 20 20 20 37 37 37 8 8 8 16 16 16 37 37 37 6 6 6 38 38 38 39 39 39 9 9 25 25 42 42 9 9 9 24 24 24 42 42 42 8 8 8 43 43 43 44 44 44 14 14 14 48 48 48 49 49 49 18 18 18 53 53 53 54 54 54 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 12 12 12 24 24 23 23 23 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 9 11 34 3 17 20 22 55 6 11 26 6 11 26 6 11 26 12 17 29 12 17 29 12 17 29 13 30 31 13 30 31 13 30 31 45 46 47 45 46 47 45 46 47 7 15 27 7 15 27 7 15 27 12 32 33 12 32 33 12 32 33 8 13 28 8 13 28 8 13 28 16 38 39 16 38 39 16 38 39 14 18 21 14 18 21 14 18 21 10 35 36 10 35 36 10 35 36 16 20 37 16 20 37 16 20 37 22 43 44 22 43 44 22 43 44 50 51 52 50 51 52 50 51 52 1 11 34 1 11 34 1 11 34 24 25 42 24 25 42 24 25 42 7 35 36 7 35 36 7 35 36 1 9 34 1 9 34 1 9 34 15 40 41 15 40 41 15 40 41 23 48 49 23 48 49 23 48 49 14 40 41 14 40 41 14 40 41 1 3 1 3 1 3 56 57 58 56 57 58 56 57 58 23 53 54 23 53 54 23 53 54 2 22 55 2 22 55 2 22 55 2 20 55 2 20 55 2 20 55 -10.8489 -127.3487 110.2377 179.826 0.0052 178.2199 57.8667 -63.3438 174.5977 45.0748 -68.293 -65.0364 165.4407 52.0729 56.3056 -73.2174 173.4149 -33.6474 -148.45 84.7017 -148.6604 96.537 -30.3113 85.6589 -29.1437 -155.992 57.8872 -63.8496 179.3902 169.0803 47.3435 -69.4167 -64.8249 173.4383 56.6781 -58.2532 60.9922 -177.9422 -170.4079 -51.1625 69.9031 61.4529 -179.3017 -58.2361 62.6406 -175.6475 -55.6962 -176.7041 -54.9922 64.959 -55.1701 66.5418 -173.5069 -38.2211 80.8036 -159.5009 -162.4615 -43.4368 76.2587 75.9916 -164.9837 -45.2882 179.732 -54.7108 62.7919 57.832 -176.6108 -59.1082 -61.3855 64.1717 -178.3256 -175.2986 63.1565 -53.035 -55.6361 -177.181 66.6274 63.9183 -57.6266 -173.8181 -58.385 -174.8126 64.0974 176.3559 59.9284 -61.1616 58.6035 -57.824 -178.914 51.8808 -70.6847 173.831 176.5819 54.0165 -61.4678 -65.6674 171.7671 56.2829 59.3432 -176.0662 -58.3148 176.9756 -58.4338 59.3176 -62.5812 62.0093 179.7608 173.0646 50.6745 -65.1411 56.7356 -65.6545 178.5299 -65.0728 172.5371 56.7215 64.8932 -175.1258 -55.4497 -175.2416 -55.2606 64.4155 -56.0377 63.9433 -176.3805 -105.9478 11.1355 139.0837 17.0661 134.1495 -97.9024 136.523 -106.3936 21.5545 97.833 -143.0717 -19.4318 -16.5701 102.5252 -133.8349 -135.9582 -16.8629 106.777 -53.6079 69.1783 -175.8764 68.4778 -168.736 -53.7907 -175.5862 -52.8001 62.1453 131.8499 16.6078 -111.3968 11.6858 -103.5562 128.4392 -106.6105 138.1475 10.1429 -58.6921 179.8252 63.63 176.2878 54.8051 -61.39 58.7702 -62.7125 -178.9076 58.3572 -179.9288 -63.2337 -176.6238 -54.9098 61.7852 -59.1528 62.5611 179.2562 55.7599 177.3537 -66.6007 177.3087 -61.0975 54.9482 -66.7406 54.8531 170.8988 10.9397 -168.8528 -110.8262 69.3813 129.8629 -49.9296 -174.1298 -54.2297 66.4349 -58.0879 61.8122 -177.5232 61.0616 -179.0383 -58.3738 -54.8006 66.2402 -177.5235 67.5917 -171.3675 -55.1312 -176.9969 -55.956 60.2803 -173.1838 -54.7695 71.2005 64.2764 -177.3092 -51.3393 -50.4842 67.9301 -166.1 167.7793 52.9158 -73.2488 46.0747 -68.7889 165.0465 -69.7879 175.3485 49.184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F 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= 23871 NPrTT= 118968 LenC2= 20601 LenP2D= 64351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.96D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00297 0.00328 0.00444 0.00445 0.00462 0.00470 0.00502 0.00524 0.00609 0.00662 0.00773 0.00950 0.01326 0.01354 0.01642 0.01819 0.02101 0.02314 0.02457 0.02748 0.02816 0.03337 0.03423 0.03598 0.03685 0.03752 0.03803 0.04004 0.04092 0.04131 0.04175 0.04198 0.04385 0.04513 0.04595 0.04664 0.04739 0.04763 0.04800 0.04807 0.04837 0.04875 0.04938 0.04970 0.05148 0.05249 0.05277 0.05298 0.05377 0.05450 0.05452 0.05485 0.05523 0.05558 0.05586 0.05678 0.05715 0.05769 0.05844 0.06052 0.06227 0.06546 0.06770 0.06899 0.07017 0.07496 0.07609 0.07807 0.08057 0.08065 0.08081 0.08115 0.08153 0.08258 0.08403 0.08467 0.08538 0.09125 0.09649 0.10543 0.11154 0.11414 0.12527 0.12594 0.13008 0.13582 0.14058 0.14461 0.15048 0.15436 0.15906 0.15938 0.16000 0.16000 0.16002 0.16016 0.16038 0.16074 0.16108 0.16453 0.17171 0.17725 0.18308 0.19063 0.19222 0.19723 0.20791 0.21307 0.21635 0.23399 0.24337 0.24832 0.26129 0.26549 0.26700 0.27083 0.27453 0.27577 0.27766 0.27904 0.27963 0.28105 0.28228 0.28370 0.28606 0.28761 0.28867 0.28957 0.29112 0.29696 0.29738 0.31134 0.31457 0.31585 0.31730 0.31795 0.31856 0.32272 0.32443 0.32717 0.32756 0.32776 0.32876 0.32948 0.32969 0.32971 0.32977 0.32984 0.32998 0.33006 0.33067 0.33116 0.33145 0.33179 0.33321 0.33397 0.33672 0.33698 0.33971 0.34022 0.34048 0.34067 0.34192 0.34253 0.34305 0.34719 0.38792 0.43561 0.52766 0.96459 RFO step: Lambda=-1.54815730D-07. 1 2 3 0.00118514 0.00000100 0.00000000 0.00000073 0.00000034 0.00000034 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 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 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 2.83417 2.67386 2.79109 1.87333 2.34663 2.95799 2.96440 2.92489 2.93585 2.91246 2.93080 2.10992 2.96460 2.92596 2.09710 2.98271 2.94282 2.11079 2.97483 2.95387 2.93673 2.96814 2.91925 2.09170 2.93743 2.09901 2.09553 2.92824 2.08868 2.08396 2.08622 2.09139 2.09036 2.91949 2.92418 2.10892 2.91779 2.09291 2.10114 2.09430 2.09504 2.91375 2.93200 2.08673 2.92749 2.10064 2.09087 2.08324 2.08537 2.08907 2.89888 2.09156 2.09174 2.08867 2.08479 2.08524 2.91306 2.09173 2.09769 2.10808 2.08588 2.08947 2.08735 1.92216 1.89783 1.74125 1.87809 1.96273 2.00321 1.94542 1.92590 1.98667 1.81466 1.84531 2.09084 1.85226 1.85712 1.89132 1.95031 1.89584 1.93895 1.90591 1.88074 1.96183 1.95331 1.84436 1.98542 1.84507 1.86150 1.87145 1.91686 1.93921 1.87189 1.95543 1.90748 1.81835 2.08495 1.88673 1.82151 1.91353 1.92993 1.94398 1.90101 1.93814 1.90263 1.91043 1.86566 1.79746 1.95184 1.97445 1.90850 1.95404 1.87742 1.84309 1.94870 1.84641 1.87663 1.97404 1.97182 1.98257 1.91780 1.91058 1.90604 1.88899 1.85321 1.96016 1.96898 1.84192 1.96097 1.85865 1.86256 1.96089 1.91614 1.89840 1.92155 1.90188 1.86213 1.93786 1.90860 1.92142 1.91691 1.92222 1.85501 1.82730 1.99008 1.96578 1.90882 1.87824 1.88942 1.97779 1.89521 1.92502 1.90557 1.89520 1.86142 1.94856 1.96421 1.93286 1.87199 1.86298 1.87853 1.93784 1.91726 1.94515 1.90362 1.89760 1.86033 1.93339 1.94992 1.96049 1.86887 1.87784 1.86893 1.94642 1.93027 1.90973 1.89223 1.91951 1.86384 1.86152 1.95202 1.91171 1.94420 1.89980 1.89388 2.12482 1.92133 2.23678 1.92840 1.94476 1.92342 1.88499 1.89426 1.88654 -0.25921 -2.29362 1.83792 -3.09673 0.02283 3.10893 0.97937 -1.12096 3.12085 0.81628 -1.13614 -1.06708 2.91154 0.95912 1.05746 -1.24711 3.08366 -0.65135 -2.67402 1.38319 -2.65283 1.60769 -0.61828 1.42485 -0.59782 -2.82379 0.97330 -1.12577 3.10742 2.89365 0.79458 -1.25541 -1.17401 3.01011 0.96011 -1.05733 1.04896 -3.13069 -2.99612 -0.88983 1.21371 1.03978 -3.13711 -1.03358 1.03172 -3.10945 -1.03694 -3.08983 -0.94781 1.12469 -0.99041 1.15161 -3.05907 -0.65526 1.39205 -2.76799 -2.89762 -0.85031 1.27284 1.28858 -2.94729 -0.82415 3.11084 -0.91283 1.10665 0.96194 -3.06173 -1.04225 -1.11007 1.14944 -3.11427 -3.03606 1.10262 -0.92897 -0.92144 -3.06594 1.18565 1.16567 -0.97884 -3.01043 -0.98653 -3.01500 1.15564 3.05386 1.02539 -1.08716 1.01723 -1.01124 -3.12378 0.89884 -1.24203 3.01237 -3.13720 1.00511 -1.02367 -1.11018 3.03213 1.00335 1.01382 -3.03159 -1.00429 3.07181 -0.97361 1.05369 -1.11826 1.11950 -3.13638 2.98403 0.86353 -1.17035 0.95584 -1.16466 3.08465 -1.16761 2.99506 0.96119 1.18050 -3.02067 -0.91998 -3.00975 -0.92773 1.17295 -0.93755 1.14447 -3.03803 -1.81361 0.26914 2.45836 0.38621 2.46897 -1.62500 2.45378 -1.74665 0.44257 1.65378 -2.54393 -0.38188 -0.36722 1.71825 -2.40289 -2.42357 -0.33810 1.82395 -0.93686 1.21048 -3.06244 1.16125 -2.97459 -0.96432 -3.08689 -0.93955 1.07072 2.24681 0.23288 -1.95767 0.16910 -1.84483 2.24781 -1.90979 2.35946 0.16892 -1.01220 -3.13018 1.12112 3.02900 0.91102 -1.12087 0.99578 -1.12220 3.12909 1.00342 3.11051 -1.11488 -3.04241 -0.93533 1.12246 -1.01154 1.09554 -3.12985 0.94771 3.06081 -1.18514 3.08916 -1.08092 0.95631 -1.15737 0.95573 2.99297 0.22609 -2.93933 -1.91314 1.20462 2.32125 -0.84417 -3.03279 -0.93717 1.15707 -0.99400 1.10162 -3.08733 1.04775 -3.13982 -1.04558 -0.96885 1.13828 -3.09646 1.14583 -3.03022 -0.98177 -3.11422 -1.00708 1.04137 -3.09547 -0.96098 1.12659 1.07260 -3.07610 -0.98853 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-0.92525 1.17541 -0.93538 1.14664 -3.03589 -1.81256 0.26989 2.45963 0.38719 2.46964 -1.62381 2.45493 -1.74581 0.44393 1.65280 -2.54521 -0.38291 -0.36802 1.71716 -2.40373 -2.42446 -0.33928 1.82302 -0.93640 1.21081 -3.06196 1.16164 -2.97433 -0.96392 -3.08652 -0.93931 1.07110 2.24622 0.23262 -1.95840 0.16837 -1.84523 2.24694 -1.91064 2.35895 0.16793 -1.01264 -3.13066 1.12050 3.02864 0.91062 -1.12140 0.99532 -1.12270 3.12846 1.00315 3.11018 -1.11519 -3.04277 -0.93573 1.12208 -1.01180 1.09524 -3.13014 0.94832 3.06141 -1.18434 3.08970 -1.08039 0.95704 -1.15678 0.95631 2.99375 0.22640 -2.93878 -1.91256 1.20544 2.32168 -0.84350 -3.03250 -0.93689 1.15740 -0.99413 1.10148 -3.08741 1.04775 -3.13982 -1.04553 -0.96958 1.13748 -3.09708 1.14511 -3.03101 -0.98238 -3.11477 -1.00772 1.04092 -3.09529 -0.96066 1.12677 1.07288 -3.07567 -0.98824 -0.94926 1.18538 -3.01037 3.02509 0.94356 -1.14746 0.89600 -1.18553 3.00664 -1.13623 3.06543 0.97441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.007639 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.916106e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 25 25 25 12 24 23 59 24 5 9 10 19 6 11 26 7 15 27 8 13 28 14 18 21 12 17 29 13 30 31 12 32 33 34 35 36 16 20 37 16 38 39 40 41 24 25 42 22 43 44 45 46 47 23 48 49 50 51 52 23 53 54 55 56 57 58 1.4998 1.4149 1.477 0.9913 1.2418 1.5653 1.5687 1.5478 1.5536 1.5412 1.5509 1.1165 1.5688 1.5484 1.1097 1.5784 1.5573 1.117 1.5742 1.5631 1.5541 1.5707 1.5448 1.1069 1.5544 1.1107 1.1089 1.5496 1.1053 1.1028 1.104 1.1067 1.1062 1.5449 1.5474 1.116 1.544 1.1075 1.1119 1.1083 1.1086 1.5419 1.5515 1.1043 1.5492 1.1116 1.1064 1.1024 1.1035 1.1055 1.534 1.1068 1.1069 1.1053 1.1032 1.1035 1.5415 1.1069 1.1101 1.1155 1.1038 1.1057 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 23 5 5 5 9 9 10 4 4 4 6 6 11 5 5 5 7 7 15 6 6 6 8 8 13 7 7 7 14 14 18 4 4 4 12 12 17 4 4 4 13 13 30 5 5 5 12 12 32 1 1 1 9 9 11 7 7 7 10 10 35 8 8 8 16 16 20 6 6 6 16 16 38 14 14 14 15 15 40 9 9 9 24 24 25 8 8 8 22 22 43 4 4 4 45 45 46 14 14 14 23 23 48 8 8 8 50 50 51 18 18 18 23 23 53 2 2 2 20 20 22 1 1 3 17 17 17 56 56 57 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 24 59 9 10 19 10 19 19 6 11 26 11 26 26 7 15 27 15 27 27 8 13 28 13 28 28 14 18 21 18 21 21 12 17 29 17 29 29 13 30 31 30 31 31 12 32 33 32 33 33 9 11 34 11 34 34 10 35 36 35 36 36 16 20 37 20 37 37 16 38 39 38 39 39 15 40 41 40 41 41 24 25 42 25 42 42 22 43 44 43 44 44 45 46 47 46 47 47 23 48 49 48 49 49 50 51 52 51 52 52 23 53 54 53 54 54 20 22 55 22 55 55 3 17 17 56 57 58 57 58 58 110.1317 108.7377 99.7663 107.6068 112.4564 114.7753 111.4643 110.3461 113.828 103.9726 105.7284 119.7963 106.1264 106.405 108.3646 111.7447 108.6239 111.0934 109.2008 107.7583 112.4046 111.9162 105.6739 113.7562 105.7146 106.6563 107.2262 109.828 111.1088 107.2517 112.0377 109.2905 104.184 119.4589 108.102 104.3648 109.6373 110.5767 111.3816 108.92 111.0472 109.0127 109.4596 106.8944 102.9871 111.8322 113.1279 109.3488 111.9585 107.5682 105.6011 111.6522 105.7918 107.5228 113.1041 112.9769 113.5927 109.8817 109.4679 109.2079 108.2314 106.1814 112.3089 112.8144 105.5343 112.355 106.4925 106.7168 112.3509 109.7866 108.7701 110.0969 108.9698 106.6922 111.0313 109.3549 110.0892 109.8307 110.1352 106.2843 104.6966 114.0234 112.6309 109.3672 107.6154 108.2561 113.3193 108.5877 110.2957 109.1813 108.5872 106.6515 111.6441 112.541 110.7445 107.2574 106.7406 107.632 111.0301 109.8511 111.449 109.0695 108.7243 106.5893 110.775 111.7222 112.3275 107.0781 107.5923 107.082 111.5217 110.5965 109.4195 108.4167 109.9798 106.7904 106.657 111.8423 109.5328 111.3947 108.8504 108.5113 121.7435 110.0843 128.1581 110.4894 111.4266 110.2039 108.0021 108.5329 108.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 24 24 24 12 12 59 59 59 9 9 9 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 15 15 15 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 13 13 13 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 18 18 18 21 21 21 7 7 7 14 14 14 21 21 21 7 7 7 14 14 14 18 18 18 4 4 4 17 17 17 29 29 29 4 4 4 12 12 12 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 8 8 8 20 20 20 37 37 37 8 8 8 16 16 16 37 37 37 6 6 6 38 38 38 39 39 39 9 9 25 25 42 42 9 9 9 24 24 24 42 42 42 8 8 8 43 43 43 44 44 44 14 14 14 48 48 48 49 49 49 18 18 18 53 53 53 54 54 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 12 12 12 24 24 23 23 23 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 9 11 34 3 17 20 22 55 6 11 26 6 11 26 6 11 26 12 17 29 12 17 29 12 17 29 13 30 31 13 30 31 13 30 31 45 46 47 45 46 47 45 46 47 7 15 27 7 15 27 7 15 27 12 32 33 12 32 33 12 32 33 8 13 28 8 13 28 8 13 28 16 38 39 16 38 39 16 38 39 14 18 21 14 18 21 14 18 21 10 35 36 10 35 36 10 35 36 16 20 37 16 20 37 16 20 37 22 43 44 22 43 44 22 43 44 50 51 52 50 51 52 50 51 52 1 11 34 1 11 34 1 11 34 24 25 42 24 25 42 24 25 42 7 35 36 7 35 36 7 35 36 1 9 34 1 9 34 1 9 34 15 40 41 15 40 41 15 40 41 23 48 49 23 48 49 23 48 49 14 40 41 14 40 41 14 40 41 1 3 1 3 1 3 56 57 58 56 57 58 56 57 58 23 53 54 23 53 54 23 53 54 2 22 55 2 22 55 2 22 55 2 20 55 2 20 55 2 20 -14.8516 -131.4145 105.3048 -177.4295 1.3079 178.1287 56.1136 -64.2265 178.8113 46.7696 -65.096 -61.1394 166.8189 54.9533 60.5879 -71.4539 176.6805 -37.3196 -153.2098 79.251 -151.9957 92.114 -35.4251 81.6379 -34.2524 -161.7915 55.7657 -64.502 178.0421 165.7937 45.5259 -71.9299 -67.2659 172.4664 55.0105 -60.5808 60.101 -179.3753 -171.6651 -50.9834 69.5404 59.575 -179.7433 -59.2195 59.1132 -178.1583 -59.4125 -177.0342 -54.3058 64.4401 -56.7463 65.9821 -175.272 -37.5434 79.7586 -158.5939 -166.0212 -48.7191 72.9283 73.8304 -168.8675 -47.22 178.2383 -52.3013 63.4066 55.1153 -175.4243 -59.7164 -63.6026 65.8579 -178.4343 -173.9533 63.1756 -53.2261 -52.7945 -175.6656 67.9327 66.7877 -56.0834 -172.485 -56.5238 -172.7466 66.2136 174.9733 58.7505 -62.2894 58.2832 -57.9395 -178.9794 51.4999 -71.1632 172.5959 -179.7482 57.5887 -58.6522 -63.6085 173.7284 57.4876 58.0878 -173.6975 -57.5415 176.0015 -55.7837 60.3722 -64.0719 64.1429 -179.7011 170.9726 49.4764 -67.056 54.7659 -66.7303 176.7373 -66.8993 171.6045 55.0721 67.6375 -173.0716 -52.7112 -172.4462 -53.1552 67.2052 -53.7178 65.5731 -174.0664 -103.9123 15.4208 140.8538 22.1285 141.4616 -93.1054 140.5914 -100.0754 25.3576 94.7549 -145.7563 -21.8801 -21.0404 98.4484 -137.6753 -138.8603 -19.3715 104.5047 -53.6782 69.3554 -175.4648 66.5348 -170.4316 -55.2517 -176.866 -53.8324 61.3475 128.7328 13.3429 -112.166 9.6886 -105.7012 128.7899 -109.4229 135.1872 9.6783 -57.9946 -179.346 64.2354 173.549 52.1976 -64.221 57.0539 -64.2976 179.2838 57.4919 178.2189 -63.8782 -174.3175 -53.5905 64.3124 -57.9569 62.7701 -179.327 54.2997 175.3716 -67.9035 176.996 -61.9321 54.7928 -66.3125 54.7594 171.4843 12.9543 -168.4112 -109.615 69.0195 132.9978 -48.3676 -173.7659 -53.6957 66.2953 -56.9519 63.1182 -176.8908 60.0315 -179.8984 -59.9074 -55.5113 65.2186 -177.4138 65.6513 -173.6188 -56.2513 -178.4314 -57.7015 59.666 -177.3572 -55.06 64.5488 61.4554 -176.2473 -56.6386 -54.4024 67.8948 -172.4964 173.3101 54.0546 -65.7552 51.3132 -67.9423 172.248 -65.1117 175.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 3.3128 -3.2744 -4.1235 6.2209 -188.9205 -151.2138 -153.4795 1.3776 10.4382 -2.7588 -24.3826 13.3241 11.0584 1.3776 10.4382 -2.7588 136.6644 -0.7172 -8.8162 3.5504 -140.4675 -153.2170 5.0938 2.3699 -1.6260 11.9598 -13796.0102 -1696.4033 -806.2722 -261.2083 190.6652 43.6313 -22.9564 -22.4215 -14.0485 -2321.5378 -2327.0078 -410.5654 -71.8269 -13.2311 5.0543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:25,21,19,16,15,22,13,18,10,20,11,17,14,23,6,7,5,12,9,24,8,4,2,3,1/CRV:20.3,24.1/rA:59OOO1CCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s5;s1s9s11;s7s10;s8;s6;s14s15;s9;s8;s4;s14;s8;s18;s2s20s22;s1s3s17;s17;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6696995 0.0967014 0.0912332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 299 299 299 299 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F 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= 23871 NPrTT= 118968 LenC2= 20463 LenP2D= 63815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.79D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 295 296 296 297 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1082.37371111028 -1082.45220375456 -0.078492644283 -1082.84157666279 -0.389372908232 -1082.69399162699 0.147585035805 -1082.96738068045 -0.273389053466 -1082.97710753039 -0.009726849938 -1082.97795133989 -0.000843809501 -1082.97798306719 -0.000031727301 -1082.97824279451 -0.000259727317 -1082.97825369312 -0.000010898612 -1082.97825296516 0.000000727961 -1082.97825398082 -0.000001015659 -1082.97825408907 -0.000000108250 -1082.97825409336 -0.000000004290 -1082.97825409359 -0.000000000235 -1082.97825409355 0.000000000040 -1082.97825409354 0.000000000013 -1082.97825409 17 1.078310071288e+03 -7.405182040314e+03 2.801846308394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 939524096 MDV= 939316323 LenX= 939316323 LenY= 939214758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30334024e+00 -1.28823971e+00 -1.62231894e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001217154 0.010444381 -0.000454309 0.014201818 0.014786789 0.013649706 -0.051509181 -0.007606421 0.048995732 -0.000438316 0.000843960 -0.013616000 0.000319483 -0.003259892 0.005742001 -0.001765140 0.002462610 -0.006767880 0.001358791 -0.000202076 0.004861173 0.000856417 -0.002703506 -0.011466612 0.005251207 -0.001855251 -0.001507252 -0.002796304 -0.004308236 0.001327782 0.006962727 0.005752552 -0.003533732 0.000353829 0.005713931 -0.006137075 0.002630221 -0.007185113 0.000528204 0.001981311 0.005768342 0.002732247 -0.002675058 0.005240399 0.005667697 0.001051142 0.004798007 -0.003574319 0.005643633 -0.005809375 0.003561191 -0.004557869 -0.006224136 0.001006628 0.003750727 0.005177246 0.004101429 -0.001346409 -0.000979516 -0.005092851 0.002477163 0.002680320 0.002979826 -0.001838985 -0.000833155 0.000069707 0.003142177 0.001160480 0.007091894 0.033715318 -0.001225139 -0.027949879 -0.010522155 -0.006295292 -0.001915734 -0.001451943 -0.002201728 0.004189080 -0.000672614 0.002364470 -0.007266939 0.000189037 0.001371782 0.002104510 0.001061775 0.001298377 0.001618991 0.000109275 0.002602241 -0.002889090 -0.000725090 -0.002961796 0.001594285 -0.001945351 -0.002632582 -0.000259445 0.000119793 0.001523977 -0.002153822 0.003859604 -0.001209193 -0.003123917 -0.000567530 -0.000427293 -0.002097460 -0.000994932 0.000167702 -0.000311068 -0.001075741 -0.000693535 0.003409792 -0.001223110 0.000713276 0.000653759 0.000626384 -0.002024730 -0.002993315 0.001624457 0.000506767 -0.001015488 -0.000249579 -0.000705710 0.000955314 -0.005713321 0.006765654 -0.005539740 -0.000700285 0.001848750 -0.002982046 0.000850197 -0.000402941 0.000467892 0.000774469 -0.001283902 0.002644642 -0.002734209 0.002903569 0.002634452 -0.001477481 -0.005148550 0.001879800 0.000028564 -0.000431992 -0.002531388 0.000649676 -0.002625478 -0.001853533 -0.001323740 -0.005873560 0.001649420 0.002710172 -0.000047896 0.002847925 -0.001538982 0.002452061 0.003565303 0.000937237 0.002912457 -0.001350825 0.002228502 -0.001673010 -0.002656614 -0.008250478 -0.000317052 -0.002677355 -0.002613046 -0.000506915 0.002239166 -0.000580732 0.004539467 -0.003745720 0.003149632 -0.004078502 -0.002415626 0.009889999 -0.013066094 -0.004890516 0.051509181 0.007538450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1082.99316034561 -1082.99318771694 -0.000027371330 -1082.99318710272 0.000000614225 -1082.99318790588 -0.000000803164 -1082.99318792591 -0.000000020035 -1082.99318793964 -0.000000013726 -1082.99318794043 -0.000000000786 -1082.99318794050 -0.000000000078 -1082.99318794048 0.000000000025 -1082.99318794 9 1.077380529373e+03 -7.345114599168e+03 2.772318729709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 939524096 MDV= 939316323 LenX= 939316323 LenY= 939214758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796277 -18.753297 -18.752897 -10.018974 -9.962917 -9.945204 -9.926098 -9.917007 -9.916318 -9.911817 -9.904206 -9.902175 -9.900942 -9.900527 -9.900285 -9.898972 -9.898130 -9.895456 -9.894652 -9.893980 -9.891978 -9.889483 -9.885934 -9.885382 -9.881607 -0.996396 -0.932057 -0.919399 -0.796169 -0.773969 -0.739474 -0.720040 -0.716892 -0.692989 -0.677810 -0.660521 -0.645665 -0.627352 -0.617390 -0.612172 -0.590761 -0.565948 -0.553345 -0.547228 -0.522852 -0.510859 -0.499868 -0.497203 -0.484278 -0.474245 -0.453313 -0.446603 -0.439368 -0.426132 -0.415209 -0.413809 -0.406082 -0.404946 -0.396445 -0.390593 -0.382966 -0.375800 -0.373727 -0.368406 -0.365353 -0.359320 -0.351240 -0.349550 -0.345317 -0.344053 -0.340657 -0.337014 -0.332055 -0.329517 -0.324311 -0.313983 -0.311697 -0.309809 -0.305091 -0.301732 -0.298587 -0.294184 -0.289224 -0.286829 -0.283312 -0.275939 -0.273785 -0.271358 -0.265041 -0.260607 -0.245536 -0.238884 -0.236425 -0.217331 -0.212839 -0.041432 0.038739 0.043243 0.063022 0.063535 0.069527 0.073232 0.082343 0.086722 0.090288 0.092362 0.097720 0.103770 0.104603 0.110192 0.112798 0.115511 0.116794 0.120441 0.125198 0.127481 0.130595 0.135986 0.137730 0.140882 0.143707 0.146272 0.153524 0.154336 0.155312 0.159534 0.165181 0.167827 0.168462 0.172328 0.177726 0.179193 0.184946 0.188006 0.191744 0.192749 0.196390 0.199352 0.200748 0.203211 0.209439 0.210544 0.212533 0.218764 0.228012 0.232391 0.235171 0.235452 0.240036 0.243449 0.247336 0.255676 0.259182 0.261445 0.276520 0.278682 0.281768 0.287563 0.289685 0.298568 0.303602 0.314028 0.315205 0.321106 0.328139 0.331580 0.333723 0.334958 0.346358 0.352997 0.355397 0.362010 0.364804 0.366654 0.376753 0.381034 0.383705 0.393899 0.401454 0.407609 0.411390 0.415044 0.421837 0.425354 0.433017 0.440701 0.442452 0.452729 0.453974 0.465431 0.469393 0.473859 0.477689 0.485586 0.494477 0.501789 0.504826 0.506375 0.517751 0.517960 0.521135 0.531398 0.540466 0.548113 0.550335 0.564852 0.574126 0.585406 0.595011 0.603680 0.611038 0.624957 0.633093 0.635450 0.652234 0.659281 0.675437 0.708937 0.720376 0.745082 0.764550 0.775984 0.784615 0.798337 0.803941 0.810444 0.818845 0.842711 0.858757 0.867110 0.873142 0.892633 0.902553 0.919804 0.923426 0.933653 0.939893 0.943730 0.950387 0.959819 0.964611 0.972374 0.983517 0.994839 1.011086 1.015889 1.029501 1.034038 1.050206 1.056153 1.074772 1.077144 1.082300 1.088138 1.092671 1.099432 1.107631 1.108965 1.125228 1.136797 1.143885 1.147172 1.162128 1.165159 1.167806 1.174737 1.195391 1.203011 1.205243 1.224880 1.233159 1.245017 1.260061 1.273425 1.287125 1.293122 1.307372 1.320261 1.341897 1.357692 1.372294 1.411884 1.442782 1.461379 1.483752 1.512127 1.543314 1.590469 1.650215 1.671747 1.704094 1.781548 1.798802 22.409753 22.447095 22.508720 22.559112 22.563840 22.594782 22.601017 22.616902 22.637053 22.642847 22.654718 22.669857 22.673328 22.680307 22.693980 22.706797 22.711351 22.716357 22.734770 22.758172 22.768481 22.793889 41.524748 41.541080 41.568751 29.115469 29.116826 29.118203 15.956233 15.958789 15.960366 15.956578 15.958437 15.955904 15.959241 15.956319 15.957898 15.956665 15.956738 15.955879 15.957889 15.956960 15.956964 15.956462 15.956773 15.956999 15.956810 15.955331 15.955742 15.955427 2.468102 2.723628 2.520442 1.324554 1.329481 1.423478 1.426049 1.354832 1.436202 1.494070 1.456689 1.468766 1.457041 1.366995 1.448996 1.542035 1.426429 1.391989 1.432950 1.475140 1.342088 1.449835 1.432944 1.191330 1.211304 1.155687 1.441635 1.103859 1.073510 1.066654 1.062557 1.295163 1.083935 1.147359 1.142904 1.479805 1.142681 1.486163 1.261356 1.252878 1.340464 1.347405 1.065741 1.110879 1.213496 1.437630 1.316601 1.229813 1.214349 1.413847 1.303982 1.247903 1.411415 1.322708 1.347000 1.444873 1.280871 1.696914 1.370614 1.321391 1.427323 1.615519 1.253613 1.246840 1.638056 1.949360 1.864556 1.517863 2.367686 2.175136 2.258187 1.794533 1.454620 1.180996 1.133867 1.234055 1.103708 1.260250 1.179328 1.255391 1.170865 1.278899 1.205559 1.108491 1.242132 1.082370 1.181922 1.252470 1.106097 1.300392 1.294572 1.280525 1.310451 1.221955 1.307551 1.301871 1.296725 1.454012 1.444958 1.314286 1.405868 1.341036 1.332464 1.289884 1.295442 1.272569 1.477338 1.278002 1.325900 1.396166 1.343191 1.340465 1.297415 1.266491 1.265594 1.449202 1.322975 1.432824 1.336599 1.406768 1.559000 1.596529 1.451463 1.623192 1.583706 1.574467 1.620702 1.480430 1.478030 1.633266 1.836805 1.598064 1.937577 1.638106 1.548372 1.519581 1.829519 1.688912 1.754003 1.699333 1.704761 1.965084 1.664982 1.814211 1.890347 1.887158 1.867602 1.897761 2.026674 2.052945 2.022699 2.025678 2.027870 2.101474 2.405324 2.425287 2.362427 2.162123 1.932468 2.027482 2.409164 2.421236 2.108047 2.072643 2.173664 2.130362 2.005919 2.096988 2.134668 2.020260 2.268298 2.015806 2.171004 2.258143 2.383053 2.473124 1.984736 2.201941 1.967734 2.222514 2.002154 2.024110 2.136255 2.079578 2.042130 2.016956 2.073815 2.015514 2.096079 1.988667 2.186494 1.979662 2.339029 2.119625 2.148005 1.860900 2.495001 2.302479 2.604064 2.496472 2.637093 2.277582 2.350797 2.716273 2.791008 2.732486 2.904829 2.631961 2.867765 2.842181 2.816235 2.871451 2.892458 2.792954 2.861150 2.930340 2.944910 2.833024 3.017718 3.037087 2.970216 2.979556 2.924180 2.813574 2.895042 2.907375 2.897830 2.808516 2.766807 2.791627 2.786806 2.893124 2.700015 2.696229 2.849820 2.869396 2.794959 2.792096 2.751566 2.814443 2.833537 2.750191 2.760853 2.824076 2.855215 2.789329 2.781690 2.827441 2.759242 2.809462 2.805697 2.831085 2.882812 2.847010 2.920758 2.943153 3.012769 3.014414 3.062875 3.142969 3.279515 3.065156 3.309461 3.493736 3.490082 5.006037 4.743905 5.118093 57.412876 57.412417 57.419122 57.411045 57.407680 57.412694 57.408303 57.415693 57.398860 57.400631 57.402176 57.386328 57.400834 57.376608 57.391594 57.379905 57.381298 57.395366 57.398292 57.397931 57.394892 57.402863 105.847623 105.846639 105.839709 1.077380529373D+03 PT9178.800S Fri Feb 9 10:05:20 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13240 0.85923 0.95503 0.88635 1.13539 1.15765 1.13350 0.31744 0.31288 0.30666 1.13230 0.85949 0.94225 0.90898 1.01981 1.18298 1.25777 0.25936 0.39913 0.47568 1.13245 0.85920 0.97648 0.82068 1.05388 1.30906 1.04984 0.27274 0.43497 0.26649 1.17435 0.81385 0.71949 0.51715 0.85076 0.87250 0.85755 -0.05935 -0.00417 -0.17288 1.17433 0.81390 0.71506 0.63419 0.87963 0.84915 0.88871 0.05968 0.03887 0.11459 1.17428 0.81390 0.71717 0.59569 0.86814 0.86612 0.89546 0.02839 0.03875 0.08853 1.17434 0.81391 0.71623 0.61728 0.86512 0.85950 0.88532 0.01258 0.04646 0.17033 1.17435 0.81382 0.71379 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2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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-0.000042967 -0.000012178 312.2335999999998 AuxInfo=1/0/N:25,21,19,16,15,22,13,18,10,20,11,17,14,23,6,7,5,12,9,24,8,4,2,3,1/CRV:20.3,24.1/rA:59OOO1CCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s5;s1s9s11;s7s10;s8;s6;s14s15;s9;s8;s4;s14;s8;s18;s2s20s22;s1s3s17;s17;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000251404 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C22H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:25,21,19,16,15,22,13,18,10,20,11,17,14,23,6,7,5,12,9,24,8,4,2,3,1/CRV:20.3,24.1/rA:59OOO1CCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s5;s1s9s11;s7s10;s8;s6;s14s15;s9;s8;s4;s14;s8;s18;s2s20s22;s1s3s17;s17;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26092.inp" -scrdir="/scratch/" chk=000251404-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251404 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000038 0.013795 0.003363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.320354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2412.4221363744 318 736 318 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C22H34O3 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 0 312.2335999999998 AuxInfo=1/0/N:25,21,19,16,15,22,13,18,10,20,11,17,14,23,6,7,5,12,9,24,8,4,2,3,1/CRV:20.3,24.1/rA:59OOO1CCCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4;s4;s5;s1s9s11;s7s10;s8;s6;s14s15;s9;s8;s4;s14;s8;s18;s2s20s22;s1s3s17;s17;s5;s6;s7;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6696994 0.0967014 0.0912332 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= 23871 NPrTT= 118968 LenC2= 20463 LenP2D= 63815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.79D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 301 301 301 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1082.40919672989 -1082.61202859300 -0.202831863105 -1082.78969424511 -0.177665652111 -1081.10382006770 1.685874177406 -1082.79963235097 -1.695812283264 -1082.98942052612 -0.189788175147 -1082.99124695851 -0.001826432390 -1082.99271808087 -0.001471122364 -1082.99286035201 -0.000142271143 -1082.99286647495 -0.000006122935 -1082.99317422811 -0.000307753165 -1082.99318361368 -0.000009385567 -1082.99317951529 0.000004098390 -1082.99318403291 -0.000004517621 -1082.99318420918 -0.000000176272 -1082.99318421123 -0.000000002046 -1082.99318421157 -0.000000000343 -1082.99318421161 -0.000000000032 -1082.99318421163 -0.000000000025 -1082.99318421 19 1.077380579577e+03 -7.345114604357e+03 2.772318704194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326392 IEndB= 326392 NGot= 939524096 MDV= 939315787 LenX= 939315787 LenY= 939214222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523184 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 2.34D+02 3.00D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 4.73D+01 1.62D+00. 177 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.11D-01 2.71D-02. 177 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 4.08D-05 3.70D-04. 81 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 3.81D-09 3.56D-06. 3 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 2.55D-13 3.76D-08. 1 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 4.63D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 793 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.466 4.115 211.752 -5.012 -0.646 186.523 396.107 10.381 366.568 -21.518 -3.426 363.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14144.600S Fri Feb 9 11:04:34 2018 -18.79628 -18.75330 -18.75290 -10.01897 -9.96292 -9.94520 -9.92610 -9.91701 -9.91632 -9.91182 -9.90421 -9.90217 -9.90094 -9.90052 -9.90029 -9.89897 -9.89813 -9.89546 -9.89465 -9.89398 -9.89198 -9.88948 -9.88594 -9.88538 -9.88161 -0.99640 -0.93206 -0.91940 -0.79617 -0.77397 -0.73947 -0.72004 -0.71689 -0.69299 -0.67781 -0.66052 -0.64566 -0.62735 -0.61739 -0.61217 -0.59076 -0.56595 -0.55335 -0.54723 -0.52285 -0.51086 -0.49987 -0.49720 -0.48428 -0.47425 -0.45331 -0.44660 -0.43937 -0.42613 -0.41521 -0.41381 -0.40608 -0.40495 -0.39644 -0.39059 -0.38297 -0.37580 -0.37373 -0.36841 -0.36535 -0.35932 -0.35124 -0.34955 -0.34532 -0.34405 -0.34066 -0.33701 -0.33206 -0.32952 -0.32431 -0.31398 -0.31170 -0.30981 -0.30509 -0.30173 -0.29859 -0.29418 -0.28922 -0.28683 -0.28331 -0.27594 -0.27378 -0.27136 -0.26504 -0.26061 -0.24554 -0.23888 -0.23642 -0.21733 -0.21284 -0.04143 0.03873 0.04324 0.06302 0.06353 0.06953 0.07323 0.08234 0.08672 0.09029 0.09236 0.09772 0.10377 0.10460 0.11019 0.11280 0.11551 0.11679 0.12044 0.12520 0.12748 0.13060 0.13598 0.13773 0.14088 0.14371 0.14627 0.15352 0.15433 0.15531 0.15953 0.16518 0.16783 0.16846 0.17233 0.17773 0.17919 0.18495 0.18801 0.19174 0.19275 0.19639 0.19935 0.20075 0.20321 0.20944 0.21055 0.21253 0.21876 0.22801 0.23239 0.23517 0.23545 0.24004 0.24345 0.24734 0.25568 0.25918 0.26145 0.27652 0.27868 0.28177 0.28756 0.28969 0.29857 0.30360 0.31403 0.31520 0.32111 0.32814 0.33158 0.33372 0.33496 0.34636 0.35300 0.35540 0.36201 0.36480 0.36665 0.37675 0.38103 0.38371 0.39390 0.40145 0.40761 0.41139 0.41504 0.42183 0.42536 0.43302 0.44070 0.44245 0.45273 0.45397 0.46543 0.46939 0.47386 0.47769 0.48559 0.49447 0.50179 0.50483 0.50638 0.51775 0.51796 0.52114 0.53140 0.54047 0.54811 0.55034 0.56486 0.57413 0.58542 0.59501 0.60369 0.61104 0.62496 0.63310 0.63546 0.65224 0.65928 0.67544 0.70894 0.72038 0.74508 0.76455 0.77598 0.78462 0.79834 0.80394 0.81045 0.81885 0.84271 0.85876 0.86711 0.87315 0.89263 0.90255 0.91980 0.92343 0.93365 0.93989 0.94373 0.95039 0.95982 0.96461 0.97237 0.98352 0.99484 1.01109 1.01589 1.02950 1.03404 1.05020 1.05615 1.07477 1.07715 1.08230 1.08814 1.09267 1.09943 1.10763 1.10896 1.12523 1.13680 1.14389 1.14717 1.16213 1.16516 1.16781 1.17474 1.19539 1.20301 1.20524 1.22488 1.23316 1.24502 1.26006 1.27342 1.28713 1.29312 1.30737 1.32026 1.34190 1.35769 1.37230 1.41188 1.44278 1.46138 1.48375 1.51213 1.54332 1.59047 1.65022 1.67174 1.70409 1.78155 1.79880 22.40975 22.44709 22.50872 22.55911 22.56384 22.59478 22.60102 22.61690 22.63705 22.64285 22.65472 22.66986 22.67333 22.68031 22.69398 22.70680 22.71135 22.71636 22.73477 22.75817 22.76848 22.79389 41.52475 41.54108 41.56875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.211662 -0.444816 -0.209898 0.405862 -0.124474 -0.129549 -0.117696 0.416178 -0.238313 -0.532595 -0.600461 -0.105379 -0.540953 -0.022260 -0.509211 -0.501018 -0.250691 -0.530673 -0.838092 -0.512268 -0.867607 -0.470418 -0.059691 0.170585 -0.731353 0.209985 0.239108 0.186763 0.248591 0.198093 0.208880 0.257204 0.231174 0.238732 0.223852 0.216633 0.185421 0.217062 0.198112 0.198664 0.212387 0.249795 0.206027 0.212862 0.234202 0.252274 0.214810 0.210487 0.219432 0.219583 0.231125 0.224384 0.225931 0.182600 0.179499 0.246820 0.224410 0.221876 0.329679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.211662 -0.115138 -0.209898 0.405862 0.085511 0.109559 0.069066 0.416178 0.010278 -0.125622 -0.112084 0.133353 -0.100468 0.163161 -0.094036 -0.089967 -0.000897 -0.111785 -0.136808 -0.082349 -0.192515 -0.061887 0.119808 0.170585 -0.038247 0.00000 1.31861976e+00 -1.20473226e+00 -1.57295919e+00 2.95465520e+02 4.11471438e+00 2.11752412e+02 -5.01197396e+00 -6.45627476e-01 1.86522508e+02 -2.9297 -0.0004 -0.0003 0.0007 3.8268 15.4894 30.9013 50.4765 62.0325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8769 50.3072 62.0300 81.3571 90.7477 118.8558 134.5994 155.1366 165.7625 174.5786 188.6997 218.8038 225.2506 231.7797 241.4255 251.8542 260.1902 278.9503 288.8438 293.5821 308.0505 311.0561 327.8992 335.8323 344.0183 374.5264 382.6834 399.4053 419.7318 431.2223 457.1307 458.8877 480.4471 485.5361 517.9651 525.9856 535.6304 562.1756 570.4451 618.8908 624.5341 650.9758 667.2449 698.9778 724.6343 762.9865 778.9727 795.4269 803.0532 825.6711 835.1895 846.7145 856.9539 888.9770 903.5557 916.6335 930.4833 940.3074 947.6208 954.3028 966.6416 975.2488 990.6255 994.7913 999.7670 1004.0832 1011.8810 1015.4192 1021.3804 1037.6529 1042.5530 1054.8134 1068.9039 1078.3297 1079.7646 1087.1097 1094.3020 1106.0414 1117.1529 1121.7911 1125.1203 1129.9670 1132.6813 1151.5640 1155.1571 1164.4174 1179.6196 1185.9418 1199.1002 1210.4219 1220.1955 1225.3091 1233.8555 1242.6178 1244.6860 1255.5754 1261.8100 1267.0561 1276.9443 1279.9276 1285.9998 1294.6647 1296.5122 1301.5093 1307.6501 1313.2921 1317.3711 1321.8329 1325.1375 1327.7462 1333.3994 1339.6212 1345.2483 1349.3251 1354.1236 1357.7268 1363.0754 1375.9792 1392.1727 1393.0363 1396.1373 1404.0964 1458.7324 1460.6257 1461.7880 1464.4793 1466.5394 1468.5833 1473.0440 1474.3735 1480.8921 1482.9732 1491.1918 1492.9742 1496.6152 1503.7143 1693.4333 2899.0108 2903.9908 2908.9210 2915.1834 2945.4717 2950.9028 2951.5645 2970.7425 2972.0878 2973.4235 2983.4592 2985.2752 2991.0032 2992.3554 2994.4137 3002.6238 3012.8476 3013.6941 3018.2600 3023.6233 3028.3114 3034.5936 3037.1322 3038.8332 3044.3917 3049.3520 3075.2510 3076.2099 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