Gaussian 09 GINC-KIMIK2063 CBGUSER 000226023 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:24,20,19,17,14,21,10,16,11,18,12,23,22,5,13,6,4,9,15,7,8,3,2,1/CRV:12.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s8;s4;s7s10;s5;s7;s6;s1s9s12;s8;s13s14;s9;s8;s7;s16;s2s18s21;s3s13;s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2676.inp" -scrdir="/scratch/" chk=000226023.chk nprocshared=4 mem=3GB #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 000226023 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 16 16 16 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 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 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 (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 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 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 24 15 54 22 58 23 5 8 10 25 6 12 26 7 14 27 11 13 20 9 16 19 15 18 28 11 29 30 31 32 15 33 34 17 23 35 17 36 37 38 21 39 40 41 42 22 43 44 45 46 47 48 49 50 22 51 52 53 24 55 56 57 1.4471 0.9726 1.4471 0.9714 1.2108 1.5549 1.574 1.5455 1.1211 1.5365 1.5422 1.115 1.5606 1.5374 1.1216 1.5394 1.5646 1.535 1.563 1.5546 1.5391 1.5405 1.5354 1.1228 1.5382 1.1083 1.1064 1.1051 1.1078 1.5366 1.1048 1.1091 1.5523 1.5196 1.114 1.5463 1.1001 1.103 1.1101 1.5281 1.1079 1.1067 1.1078 1.1007 1.5286 1.1137 1.1088 1.0949 1.0942 1.098 1.098 1.0945 1.0962 1.5348 1.1083 1.1043 1.1109 1.5056 1.0974 1.1 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 22 5 5 5 8 8 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 11 11 13 4 4 4 9 9 16 8 8 8 15 15 18 4 4 4 11 11 29 7 7 7 10 10 31 5 5 5 15 15 33 7 7 7 17 17 23 6 6 6 17 17 36 1 1 1 9 9 12 8 8 8 21 21 39 13 13 13 14 14 41 9 9 9 22 22 43 8 8 8 45 45 46 7 7 7 48 48 49 16 16 16 22 22 51 2 2 2 18 18 21 3 3 13 23 23 23 55 55 56 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 24 24 24 24 24 24 54 58 8 10 25 10 25 25 6 12 26 12 26 26 7 14 27 14 27 27 11 13 20 13 20 20 9 16 19 16 19 19 15 18 28 18 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 17 23 35 23 35 35 17 36 37 36 37 37 9 12 38 12 38 38 21 39 40 39 40 40 14 41 42 41 42 42 22 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 22 51 52 51 52 52 18 21 53 21 53 53 13 24 24 55 56 57 56 57 57 110.684 110.8799 112.1622 112.6649 105.8622 111.8964 107.2432 106.5021 108.7029 110.4881 109.132 109.498 109.8696 109.1386 111.7966 118.9425 107.1136 103.7328 107.7088 107.0186 106.7429 100.8647 113.5232 115.2148 110.7034 109.5189 110.5159 106.2472 112.5669 111.2075 106.7781 109.5886 110.5328 113.6909 108.0434 111.4527 106.6131 106.1023 114.1247 110.1414 108.9415 108.0637 109.2644 105.9877 109.4724 110.6138 110.5945 110.2813 110.0315 105.8001 112.6238 110.627 108.8172 109.7217 109.1427 105.656 104.286 113.1206 109.2986 112.6265 109.1912 108.2141 104.2509 112.0723 111.4341 111.7514 111.0534 106.3944 104.9667 108.7443 107.5243 111.5779 111.7645 111.898 113.6471 109.4119 109.2448 109.0791 109.401 105.7561 107.4349 110.395 110.5432 110.8581 111.401 106.2467 113.5549 109.3614 110.2168 109.4069 108.9448 105.0025 111.6164 112.304 110.9778 108.0276 107.2387 106.3959 111.5226 111.8762 111.7288 107.1983 106.897 107.3335 109.871 110.7535 110.3268 109.3527 110.7862 105.6801 103.6857 109.319 107.8944 111.966 111.9456 111.6242 123.0738 121.3472 115.5675 111.0551 112.3174 110.9971 107.5526 106.7595 107.9152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 54 54 58 58 58 8 8 8 10 10 10 25 25 25 5 5 5 10 10 10 25 25 25 5 5 5 8 8 8 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 13 13 13 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 11 11 11 13 13 13 4 4 4 16 16 16 19 19 19 4 4 4 9 9 9 19 19 19 4 4 4 9 9 9 16 16 16 8 8 8 18 18 18 28 28 28 8 8 8 15 15 15 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 7 7 7 23 23 23 35 35 35 7 7 17 17 35 35 6 6 6 36 36 36 37 37 37 8 8 8 39 39 39 40 40 40 9 9 9 43 43 43 44 44 44 16 16 16 51 51 51 52 52 52 3 3 3 13 13 13 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 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 15 15 15 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 9 12 38 18 21 53 6 12 26 6 12 26 6 12 26 9 16 19 9 16 19 9 16 19 11 29 30 11 29 30 11 29 30 7 14 27 7 14 27 7 14 27 15 33 34 15 33 34 15 33 34 11 13 20 11 13 20 11 13 20 17 36 37 17 36 37 17 36 37 10 31 32 10 31 32 10 31 32 17 23 35 17 23 35 17 23 35 48 49 50 48 49 50 48 49 50 15 18 28 15 18 28 15 18 28 21 39 40 21 39 40 21 39 40 45 46 47 45 46 47 45 46 47 1 12 38 1 12 38 1 12 38 22 43 44 22 43 44 22 43 44 7 31 32 7 31 32 7 31 32 1 9 38 1 9 38 1 9 38 14 41 42 14 41 42 14 41 42 3 24 3 24 3 24 13 41 42 13 41 42 13 41 42 22 51 52 22 51 52 22 51 52 2 21 53 2 21 53 2 21 53 2 18 53 2 18 53 2 18 53 55 56 57 55 56 57 179.6268 -60.854 60.4894 -177.3715 63.0692 -58.5014 -177.196 62.6272 -57.3778 -49.8611 -170.0379 69.957 66.1575 -54.0193 -174.0244 -24.0468 -144.8013 95.2466 -151.7914 87.4541 -32.498 91.7666 -28.9879 -148.94 49.3835 -72.3609 171.7877 176.859 55.1146 -60.7368 -66.2514 172.0042 56.1528 59.4755 -179.6402 -58.2935 -179.7357 -58.8514 62.4953 -59.8826 61.0017 -177.6516 -34.9088 88.2864 -156.0622 -154.6076 -31.4123 84.239 85.0923 -151.7125 -36.0611 -65.5846 173.7028 56.6637 165.0504 44.3379 -72.7012 51.8271 -68.8855 174.0755 -159.8119 79.1524 -39.9512 -34.9267 -155.9625 84.9339 78.7936 -42.2422 -161.3458 60.5217 -61.2008 -178.0801 171.5741 49.8516 -67.0277 -63.4827 174.7948 57.9155 -36.3833 -159.0935 80.2688 -150.8778 86.412 -34.2257 83.5652 -39.145 -159.7827 67.1019 -172.8419 -52.4692 -172.8723 -52.8161 67.5566 -44.7628 75.2934 -164.3339 -37.1776 -163.3932 79.1243 80.5734 -45.6422 -163.1247 -159.9151 73.8693 -43.6132 171.4643 49.28 -66.059 51.1567 -71.0276 173.6333 -66.6662 171.1496 55.8105 -52.1703 69.3201 -171.7303 69.2761 -169.2335 -50.2839 -170.171 -48.6806 70.269 -176.7253 65.6667 -60.4721 -49.2676 -166.8756 66.9856 66.0872 -51.5208 -177.6596 47.7314 170.2381 -74.8137 -77.9978 44.5089 159.4571 166.3332 -71.1601 43.7881 -54.842 67.0803 -176.5794 68.0403 -170.0374 -53.6972 -177.0694 -55.1471 61.1932 -141.8848 -26.5771 99.4883 94.4164 -150.2759 -24.2105 -20.9173 94.3904 -139.5442 15.7672 -105.2251 137.5113 138.8 17.8077 -99.4559 -100.9594 138.0483 20.7847 108.017 -73.207 -9.9293 168.8467 -130.731 48.045 11.7222 132.4227 -109.4848 132.9716 -106.3279 11.7646 -108.3949 12.3056 130.398 -56.8558 64.0593 -179.2876 65.5124 -173.5725 -56.9193 -179.2463 -58.3311 58.322 -171.0775 -53.3438 72.8784 66.4409 -175.8253 -49.6032 -47.8328 69.9009 -163.8769 171.2516 56.9378 -69.4592 49.4966 -64.8172 168.7858 -66.5892 179.097 52.7 101.4906 -138.0222 -17.1108 -77.3084 43.1788 164.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 19815 LenP2D= 62064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.35D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00195 0.00265 0.00282 0.00308 0.00414 0.00494 0.00502 0.00598 0.00622 0.00725 0.00806 0.01037 0.01071 0.01404 0.01516 0.01686 0.02044 0.02313 0.02395 0.02686 0.02863 0.03096 0.03378 0.03425 0.03558 0.03715 0.03993 0.04001 0.04082 0.04167 0.04275 0.04486 0.04599 0.04634 0.04645 0.04694 0.04745 0.04769 0.04783 0.04807 0.04835 0.04950 0.05051 0.05113 0.05263 0.05320 0.05327 0.05381 0.05407 0.05463 0.05516 0.05532 0.05564 0.05669 0.05794 0.05904 0.06077 0.06513 0.06864 0.06921 0.06979 0.07139 0.07234 0.07301 0.07333 0.07362 0.07745 0.07854 0.07958 0.08173 0.08316 0.08401 0.08559 0.08569 0.08615 0.09102 0.10029 0.10247 0.11235 0.11927 0.12389 0.12903 0.13535 0.13979 0.14064 0.14794 0.15601 0.15818 0.15991 0.15998 0.15999 0.16003 0.16019 0.16022 0.16057 0.16096 0.16199 0.16325 0.16873 0.17357 0.18252 0.18512 0.18975 0.19967 0.21335 0.22038 0.23650 0.24457 0.25021 0.25039 0.25847 0.26387 0.26502 0.26900 0.27278 0.27526 0.27667 0.27820 0.28157 0.28322 0.28344 0.28689 0.28763 0.28871 0.28991 0.29184 0.29456 0.29794 0.31026 0.31302 0.31444 0.31496 0.32068 0.32114 0.32244 0.32439 0.32516 0.32590 0.32718 0.32759 0.32823 0.32833 0.32869 0.32893 0.32964 0.33001 0.33109 0.33150 0.33164 0.33232 0.33428 0.33646 0.33703 0.33740 0.33907 0.33925 0.33998 0.34049 0.34220 0.34295 0.34346 0.34481 0.38603 0.39692 0.52331 0.52991 0.88694 RFO step: Lambda=-1.15504807D-07. 1 2 3 0.00114120 0.00000287 0.00000000 0.00000258 0.00000005 0.00000005 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 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 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 2.79308 1.87218 2.79254 1.87363 2.38573 2.95176 3.00218 2.94028 2.10693 2.91245 2.94930 2.09740 2.95277 2.92266 2.10956 2.92354 3.00079 2.93405 2.98940 2.95607 2.93600 2.91408 2.93294 2.09962 2.93466 2.08754 2.09335 2.09926 2.09463 2.92784 2.09844 2.09288 2.95876 2.89069 2.09736 2.95831 2.08699 2.09117 2.10227 2.91897 2.09926 2.09349 2.08567 2.08783 2.89625 2.08316 2.09221 2.09142 2.08720 2.08585 2.08402 2.08941 2.08436 2.90967 2.09192 2.09765 2.10537 2.88176 2.09429 2.08838 2.08116 1.89448 1.89501 1.95923 1.96984 1.83741 1.97436 1.86199 1.84826 1.91971 1.91974 1.89991 1.92317 1.90519 1.89572 1.99975 2.07793 1.84719 1.81575 1.84020 1.86664 1.87698 1.72766 1.97271 2.02002 1.93781 1.92030 1.92610 1.87315 1.94977 1.92557 1.86861 1.92130 1.91541 1.97944 1.87802 1.98718 1.84312 1.85106 1.98414 1.92128 1.90717 1.89000 1.90293 1.85371 1.92710 1.90713 1.94299 1.91461 1.89948 1.87165 1.97848 1.91204 1.91428 1.91200 1.87301 1.87070 1.81549 1.99444 1.85697 1.98604 1.92371 1.88279 1.81250 1.96348 1.92731 1.95749 1.93559 1.86872 1.88808 1.93100 1.89165 1.91441 1.92052 1.91786 1.99530 1.89935 1.90475 1.88709 1.91838 1.85353 1.85961 1.90977 1.92350 1.95183 1.94736 1.87215 1.98836 1.90006 1.92008 1.91053 1.87065 1.87056 1.93840 1.95772 1.93583 1.88554 1.86992 1.87275 1.95279 1.92947 1.95225 1.86401 1.88402 1.87737 1.91270 1.94324 1.91312 1.89792 1.92835 1.86822 1.84904 1.95191 1.90935 1.93336 1.91936 1.90038 2.12867 2.11153 2.04298 1.90606 1.94370 1.92824 1.86265 1.89746 1.92398 -3.07275 -0.97536 1.12850 3.10991 1.00179 -1.10505 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-0.00016 -0.00011 -0.00010 -0.00007 -0.00002 -0.00020 -0.00017 -0.00012 -0.00010 -0.00015 -0.00013 0.00000 -0.00005 -0.00003 -0.00004 -0.00010 -0.00007 -0.00048 -0.00038 -0.00054 -0.00048 -0.00038 -0.00054 -0.00052 -0.00043 -0.00059 0.00037 0.00031 0.00037 0.00041 0.00035 0.00041 0.00039 0.00034 0.00039 0.00737 0.00715 0.00636 0.00674 0.00652 0.00573 2.79326 1.87213 2.79262 1.87358 2.38578 2.95185 3.00237 2.94019 2.10690 2.91232 2.94936 2.09737 2.95301 2.92272 2.10953 2.92361 3.00055 2.93401 2.98936 2.95612 2.93607 2.91389 2.93311 2.09961 2.93477 2.08752 2.09335 2.09928 2.09466 2.92790 2.09844 2.09284 2.95905 2.89061 2.09726 2.95846 2.08702 2.09122 2.10228 2.91911 2.09931 2.09349 2.08562 2.08785 2.89621 2.08312 2.09220 2.09141 2.08722 2.08590 2.08404 2.08939 2.08429 2.90973 2.09189 2.09762 2.10537 2.88177 2.09424 2.08853 2.08116 1.89449 1.89510 1.95907 1.97010 1.83730 1.97440 1.86190 1.84831 1.91980 1.91959 1.89998 1.92316 1.90526 1.89566 1.99981 2.07809 1.84718 1.81560 1.84009 1.86665 1.87701 1.72771 1.97285 2.01980 1.93778 1.92033 1.92611 1.87316 1.94987 1.92562 1.86850 1.92123 1.91549 1.97935 1.87805 1.98710 1.84317 1.85109 1.98413 1.92150 1.90716 1.88992 1.90283 1.85368 1.92719 1.90717 1.94302 1.91454 1.89951 1.87151 1.97853 1.91193 1.91418 1.91196 1.87314 1.87077 1.81539 1.99444 1.85701 1.98595 1.92341 1.88321 1.81254 1.96357 1.92727 1.95742 1.93564 1.86865 1.88798 1.93103 1.89165 1.91449 1.92055 1.91781 1.99528 1.89948 1.90468 1.88702 1.91844 1.85351 1.85953 1.90992 1.92349 1.95164 1.94733 1.87231 1.98829 1.90006 1.92005 1.91060 1.87071 1.87054 1.93849 1.95782 1.93569 1.88557 1.86990 1.87268 1.95276 1.92947 1.95220 1.86390 1.88412 1.87746 1.91254 1.94327 1.91318 1.89794 1.92843 1.86819 1.84906 1.95201 1.90937 1.93330 1.91942 1.90026 2.12859 2.11167 2.04292 1.90670 1.94317 1.92830 1.86240 1.89792 1.92361 -3.07294 -0.97550 1.12834 3.11100 1.00289 -1.10388 -3.08519 1.07669 -0.99834 -0.82877 -2.95007 1.25808 1.17926 -0.94204 -3.01707 -0.49408 -2.59302 1.58261 -2.74827 1.43598 -0.67158 1.50971 -0.58922 -2.69678 0.86900 -1.25480 2.99890 3.11753 0.99372 -1.03576 -1.13241 3.02698 0.99750 0.95257 3.11674 -1.06699 3.07175 -1.04727 1.05219 -1.13106 1.03311 3.13256 -0.48822 1.65313 -2.58134 -2.60752 -0.46617 1.58255 1.58946 -2.55238 -0.50366 -1.05168 3.12444 1.09354 2.93332 0.82627 -1.20464 0.97198 -1.13508 3.11720 -2.88219 1.28039 -0.80622 -0.63064 -2.75124 1.44533 1.31146 -0.80914 -2.89576 1.01505 -1.09225 3.12703 2.92667 0.81937 -1.24454 -1.15159 3.02429 0.96038 -0.70312 -2.87869 1.32828 -2.70188 1.40574 -0.67047 1.36758 -0.80798 -2.88419 1.20766 -3.00052 -0.90878 -2.96443 -0.88942 1.20232 -0.70552 1.36948 -2.82196 -0.60786 -2.85201 1.38955 1.45927 -0.78489 -2.82651 -2.73340 1.30563 -0.73599 2.98352 0.87206 -1.14352 0.88427 -1.22719 3.04041 -1.17410 2.99763 0.98204 -0.88850 1.22363 -2.96586 1.22205 -2.94901 -0.85532 -2.96781 -0.85568 1.23801 -2.97090 1.20451 -0.90734 -0.73102 -2.83879 1.33255 1.29264 -0.81513 -2.92698 0.85525 2.99278 -1.24551 -1.35158 0.78596 2.83084 2.91259 -1.23306 0.81183 -0.97019 1.13270 -3.10788 1.17107 -3.00922 -0.96662 -3.10249 -0.99960 1.04301 -2.68929 -0.60777 1.50573 1.45257 -2.74910 -0.63560 -0.57294 1.50857 -2.66111 0.33852 -1.77440 2.45391 2.51953 0.40662 -1.64827 -1.64587 2.52440 0.46952 1.56164 -1.58313 -0.52018 2.61823 -2.66021 0.47821 0.17158 2.25762 -1.92852 2.29629 -1.90087 0.19618 -1.89864 0.18739 2.28444 -1.00977 1.09058 -3.12884 1.10858 -3.07426 -1.01049 3.12470 -1.05814 1.00563 -3.08672 -0.96654 1.13482 1.06472 -3.09828 -0.99692 -0.95849 1.16169 -3.02013 3.07543 1.01702 -1.09570 0.94769 -1.11072 3.05974 -1.09789 3.12689 1.01416 1.88223 -2.34846 -0.20495 -1.25621 0.79628 2.93979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.009160 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.564532e-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 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 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 24 15 54 22 58 23 5 8 10 25 6 12 26 7 14 27 11 13 20 9 16 19 15 18 28 11 29 30 31 32 15 33 34 17 23 35 17 36 37 38 21 39 40 41 42 22 43 44 45 46 47 48 49 50 22 51 52 53 24 55 56 57 1.478 0.9907 1.4777 0.9915 1.2625 1.562 1.5887 1.5559 1.1149 1.5412 1.5607 1.1099 1.5625 1.5466 1.1163 1.5471 1.5879 1.5526 1.5819 1.5643 1.5537 1.5421 1.552 1.1111 1.553 1.1047 1.1078 1.1109 1.1084 1.5493 1.1104 1.1075 1.5657 1.5297 1.1099 1.5655 1.1044 1.1066 1.1125 1.5447 1.1109 1.1078 1.1037 1.1048 1.5326 1.1024 1.1071 1.1067 1.1045 1.1038 1.1028 1.1057 1.103 1.5397 1.107 1.11 1.1141 1.525 1.1083 1.1051 1.1013 -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 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 15 22 5 5 5 8 8 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 11 11 13 4 4 4 9 9 16 8 8 8 15 15 18 4 4 4 11 11 29 7 7 7 10 10 31 5 5 5 15 15 33 7 7 7 17 17 23 6 6 6 17 17 36 1 1 1 9 9 12 8 8 8 21 21 39 13 13 13 14 14 41 9 9 9 22 22 43 8 8 8 45 45 46 7 7 7 48 48 49 16 16 16 22 22 51 2 2 2 18 18 21 3 3 13 23 23 23 55 55 56 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 24 24 24 24 24 24 54 58 8 10 25 10 25 25 6 12 26 12 26 26 7 14 27 14 27 27 11 13 20 13 20 20 9 16 19 16 19 19 15 18 28 18 28 28 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 17 23 35 23 35 35 17 36 37 36 37 37 9 12 38 12 38 38 21 39 40 39 40 40 14 41 42 41 42 42 22 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 22 51 52 51 52 52 18 21 53 21 53 53 13 24 24 55 56 57 56 57 57 108.5456 108.5763 112.2557 112.8637 105.276 113.1226 106.6843 105.8976 109.9915 109.9933 108.857 110.1897 109.1591 108.6165 114.577 119.0568 105.8361 104.0346 105.4355 106.9506 107.5428 98.9876 113.028 115.7388 111.0282 110.0249 110.3573 107.3237 111.7137 110.3268 107.0635 110.0823 109.7448 113.4138 107.6025 113.8568 105.6029 106.058 113.6829 110.0811 109.2728 108.2888 109.0299 106.2097 110.4145 109.2703 111.3249 109.6988 108.8323 107.2377 113.3584 109.5517 109.68 109.5497 107.3153 107.1834 104.0201 114.2732 106.3965 113.7915 110.2205 107.8758 103.8488 112.4991 110.4265 112.156 110.9011 107.0696 108.1791 110.6383 108.3836 109.6878 110.0378 109.8851 114.322 108.8247 109.1341 108.1224 109.9152 106.1995 106.5476 109.4217 110.2087 111.8317 111.5754 107.2663 113.9246 108.8654 110.0126 109.4654 107.1804 107.1753 111.0623 112.1691 110.9149 108.0334 107.1384 107.3005 111.8865 110.5506 111.8555 106.7999 107.9464 107.5651 109.5896 111.3393 109.6135 108.7425 110.4865 107.0411 105.9421 111.8363 109.3976 110.7734 109.9714 108.884 121.9641 120.9816 117.054 109.209 111.366 110.4798 106.722 108.7164 110.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54 54 54 58 58 58 8 8 8 10 10 10 25 25 25 5 5 5 10 10 10 25 25 25 5 5 5 8 8 8 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 14 14 14 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 13 13 13 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 11 11 11 13 13 13 4 4 4 16 16 16 19 19 19 4 4 4 9 9 9 19 19 19 4 4 4 9 9 9 16 16 16 8 8 8 18 18 18 28 28 28 8 8 8 15 15 15 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 7 7 7 23 23 23 35 35 35 7 7 17 17 35 35 6 6 6 36 36 36 37 37 37 8 8 8 39 39 39 40 40 40 9 9 9 43 43 43 44 44 44 16 16 16 51 51 51 52 52 52 3 3 3 13 13 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 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 23 23 23 23 23 15 15 15 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 9 12 38 18 21 53 6 12 26 6 12 26 6 12 26 9 16 19 9 16 19 9 16 19 11 29 30 11 29 30 11 29 30 7 14 27 7 14 27 7 14 27 15 33 34 15 33 34 15 33 34 11 13 20 11 13 20 11 13 20 17 36 37 17 36 37 17 36 37 10 31 32 10 31 32 10 31 32 17 23 35 17 23 35 17 23 35 48 49 50 48 49 50 48 49 50 15 18 28 15 18 28 15 18 28 21 39 40 21 39 40 21 39 40 45 46 47 45 46 47 45 46 47 1 12 38 1 12 38 1 12 38 22 43 44 22 43 44 22 43 44 7 31 32 7 31 32 7 31 32 1 9 38 1 9 38 1 9 38 14 41 42 14 41 42 14 41 42 3 24 3 24 3 24 13 41 42 13 41 42 13 41 42 22 51 52 22 51 52 22 51 52 2 21 53 2 21 53 2 21 53 2 18 53 2 18 53 2 18 53 55 56 57 55 56 -176.0557 -55.8841 64.6584 178.1845 57.3986 -63.3148 -176.7821 61.6723 -57.2246 -47.5066 -169.0522 72.0508 67.5384 -54.0072 -172.9042 -28.3121 -148.5678 90.6771 -157.453 82.2914 -38.4637 86.5123 -33.7433 -154.4984 49.8137 -71.8674 171.8566 178.6424 56.9614 -59.3147 -64.857 173.4619 57.1858 54.5987 178.597 -61.1194 176.0269 -59.9747 60.3089 -64.7746 59.2238 179.5074 -27.9304 94.7651 -147.8495 -149.3576 -26.6622 90.7233 91.1139 -146.1906 -28.8052 -60.2653 178.9969 62.642 168.0665 47.3287 -69.0262 55.6843 -65.0535 178.5916 -165.1369 73.3609 -46.1962 -36.1366 -157.6388 82.8041 75.1473 -46.3549 -165.912 58.1629 -62.5764 179.1631 167.6921 46.9528 -71.3076 -65.9661 173.2946 55.0341 -40.2659 -164.9271 76.1462 -154.7869 80.5519 -38.3748 78.3654 -46.2958 -165.2225 69.1892 -171.9128 -52.0697 -169.8611 -50.963 68.88 -40.4189 78.4791 -161.6778 -34.8187 -163.4058 79.6179 83.6156 -44.9715 -161.9478 -156.6001 74.8129 -42.1634 170.9395 49.9609 -65.5233 50.6645 -70.3141 174.2017 -67.2795 171.7419 56.2577 -50.9531 70.0534 -169.9804 69.972 -169.0215 -49.0552 -170.0868 -49.0804 70.8859 -170.2094 69.0258 -51.9737 -41.8663 -162.6312 76.3694 74.0797 -46.6852 -167.6846 48.993 171.4627 -71.3714 -77.4512 45.0185 162.1844 166.8696 -70.6607 46.5052 -55.6024 64.8806 -178.0758 67.07 -172.447 -55.4035 -177.7797 -57.2966 59.7469 -154.1258 -34.8609 86.2307 83.1776 -157.5575 -36.4659 -32.8682 86.3966 -152.5117 19.3756 -101.6963 140.5836 144.3457 23.2738 -94.4463 -94.3297 144.5983 26.8782 89.6114 -90.6071 -29.6801 150.1014 -152.3017 27.4798 9.8422 129.3614 -110.4896 131.5732 -108.9076 11.2415 -108.7726 10.7466 130.8956 -57.8497 62.4945 -179.2618 63.5168 -176.139 -57.8953 179.0344 -60.6215 57.6223 -176.8288 -55.3565 65.0517 61.0313 -177.4964 -57.0882 -54.8877 66.5846 -173.0072 176.1882 58.2532 -62.8001 54.2754 -63.6596 175.287 -62.9269 179.1381 58.0847 107.4217 -134.9663 -12.1067 -72.3621 45.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:24,20,19,17,14,21,10,16,11,18,12,23,22,5,13,6,4,9,15,7,8,3,2,1/CRV:12.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s8;s4;s7s10;s5;s7;s6;s1s9s12;s8;s13s14;s9;s8;s7;s16;s2s18s21;s3s13;s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5952390 0.1219963 0.1088190 -9.93567 -9.91195 -9.90670 -9.90045 -9.89698 -9.89689 -9.89579 -9.89222 -9.89169 -9.89051 -9.88897 -9.88867 -9.88768 -9.88505 -9.88380 -9.88119 -9.87960 -9.87522 -9.86991 -0.97574 -0.93247 -0.92390 -0.79503 -0.77116 -0.72797 -0.71451 -0.69094 -0.68575 -0.67429 -0.65488 -0.64487 -0.62330 -0.61390 -0.60658 -0.56295 -0.55370 -0.54525 -0.52779 -0.51302 -0.49904 -0.48447 -0.46323 -0.46170 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-0.01867 0.02060 0.01192 0.09084 0.04760 0.04884 0.23067 -0.30495 0.17576 -0.30973 -0.02768 -0.01381 0.12363 -0.01818 0.27883 -0.02082 -0.02516 0.00919 -0.00347 -0.00397 -0.01064 0.00228 0.00106 0.00738 0.02841 0.00023 -0.01255 -0.00188 -0.00567 0.00452 -0.01647 -0.04437 0.01929 -0.01959 0.00248 0.00977 0.00633 -0.01097 0.00039 -0.00309 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 H 1S 2S 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 1 -0.4499 1.5195 -4.4449 4.7190 -179.9426 -141.1032 -145.3234 1.5504 3.9476 3.6303 -24.4862 14.3532 10.1330 1.5504 3.9476 3.6303 -99.2176 -31.3997 -1.0076 -0.8250 73.9994 -144.5479 -6.4480 -6.4697 -14.5511 -3.6888 -11523.6890 -1901.2344 -692.4969 39.1176 164.3584 109.2211 50.8017 24.8294 0.7262 -1965.9688 -1821.6382 -449.9948 -4.4129 64.8330 16.4174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,20,19,17,14,21,10,16,11,18,12,23,22,5,13,6,4,9,15,7,8,3,2,1/CRV:12.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s8;s4;s7s10;s5;s7;s6;s1s9s12;s8;s13s14;s9;s8;s7;s16;s2s18s21;s3s13;s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5874316 0.1172772 0.1055862 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= 292 294 294 295 295 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 19703 LenP2D= 61544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.22D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 293 293 293 294 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1044.28939537696 -1044.50914156672 -0.219746189765 -1044.81888614382 -0.309744577100 -1044.84017040414 -0.021284260317 -1044.88637424389 -0.046203839750 -1044.88860297170 -0.002228727814 -1044.88867844477 -0.000075473064 -1044.88870185169 -0.000023406918 -1044.88943014508 -0.000728293397 -1044.88943977677 -0.000009631684 -1044.88943803666 0.000001740108 -1044.88944013697 -0.000002100305 -1044.88944020144 -0.000000064479 -1044.88944020252 -0.000000001079 -1044.88944020275 -0.000000000222 -1044.88944020272 0.000000000023 -1044.88944020 16 1.040411782235e+03 -7.092077154328e+03 2.677610798973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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. -1.77021573e-01 5.97806449e-01 -1.74876609e+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 8 8 8 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 -0.017421247 -0.008089747 0.013347912 -0.014209277 -0.006613803 0.018961766 0.044662016 -0.034828606 0.049976726 0.001389280 -0.001033676 0.000318943 0.004805324 -0.000560734 -0.004587080 0.001197948 0.002590445 0.006447901 -0.000630179 0.003975715 -0.013740688 -0.001347136 0.000199921 -0.003939212 0.004967532 -0.004368278 0.001474794 -0.000660543 0.007523177 0.001473879 0.001963695 0.003722914 0.000871015 0.003518491 0.000300245 -0.000052761 0.000258239 -0.008972976 -0.004373414 -0.004263442 -0.004929833 -0.000048204 0.000729173 -0.001277635 0.005398753 0.001342409 0.003357644 -0.003450008 0.008064553 -0.007286403 0.002900420 -0.003250966 -0.007166141 0.004275750 -0.003369986 0.002880057 0.001349535 -0.003451171 -0.006700435 0.005440023 0.001126934 0.000777326 -0.000762409 -0.001742473 0.004972668 0.005372634 -0.035488923 0.029482142 -0.046246454 0.004049018 0.016856611 0.004137445 0.001024486 -0.000519272 0.003994962 -0.000164368 -0.001526626 -0.004477338 0.000856477 0.002617497 0.004300635 -0.000893319 0.000031696 -0.008013381 -0.000448373 -0.000434250 -0.003209992 -0.000352845 0.001212558 -0.000149785 0.000068196 -0.002939056 -0.002853974 -0.004477813 0.001713665 0.000848010 0.002321144 0.001380769 -0.003846496 -0.003506264 0.001514166 0.000616120 -0.001946181 0.002928261 0.002884741 -0.001364575 -0.002769445 -0.001302503 -0.000780918 0.001031188 0.002730912 0.003303354 0.005556106 -0.001473620 -0.000650054 -0.001662640 -0.000533725 0.001780462 0.000545062 -0.000207697 0.000030050 0.002142081 -0.002313773 0.000977724 -0.001060514 -0.002387040 0.003488059 0.006005033 -0.002330746 -0.000979142 0.003251286 -0.004015624 0.004449523 -0.002886775 0.005207799 0.002685950 0.006180983 -0.001666648 -0.003169437 -0.000851965 0.002073437 0.002374827 -0.003126498 0.001949564 0.003780628 0.006228915 0.000419336 -0.002202465 0.001474594 0.002644627 -0.000781725 -0.003154509 0.001032022 -0.001895377 0.000145984 -0.003769470 0.007356402 -0.000247170 -0.002241043 0.003218279 -0.012048845 -0.009117891 0.000687009 -0.001683982 -0.006860168 -0.000118176 -0.000346767 -0.002282059 0.002442564 -0.001074127 0.002474633 -0.009353369 0.007561997 -0.012671090 0.049976726 0.008902038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.90689706625 -1044.90690952027 -0.000012454018 -1044.90690953983 -0.000000019561 -1044.90690956519 -0.000000025366 -1044.90690957191 -0.000000006721 -1044.90690957351 -0.000000001592 -1044.90690957364 -0.000000000136 -1044.90690957366 -0.000000000016 -1044.90690957 8 1.039466058698e+03 -7.034504106005e+03 2.649335148017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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 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 -18.755166 -18.751714 -18.745979 -9.985807 -9.944944 -9.936783 -9.918026 -9.913391 -9.908224 -9.902285 -9.901258 -9.899435 -9.899315 -9.897124 -9.896313 -9.893754 -9.893389 -9.892925 -9.890129 -9.889876 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0.166114 0.174057 0.178809 0.181805 0.186178 0.190802 0.192009 0.197409 0.200644 0.204953 0.206835 0.210640 0.216692 0.219681 0.222461 0.226069 0.228623 0.232991 0.234611 0.241989 0.246491 0.247237 0.251859 0.252971 0.258304 0.266337 0.271495 0.276752 0.283674 0.287627 0.294563 0.298673 0.305100 0.313885 0.320637 0.326982 0.329081 0.332782 0.339476 0.347694 0.351270 0.353962 0.361263 0.371583 0.372560 0.379601 0.390025 0.395191 0.398057 0.406060 0.410205 0.415269 0.421715 0.428251 0.432884 0.442312 0.445208 0.449177 0.454395 0.458294 0.467601 0.475194 0.479637 0.486547 0.490484 0.492343 0.505570 0.509629 0.520543 0.527840 0.538836 0.554085 0.557875 0.561406 0.564385 0.573082 0.576716 0.583566 0.589214 0.598508 0.609624 0.612491 0.623841 0.647988 0.663597 0.669539 0.681322 0.700768 0.727651 0.737965 0.768100 0.782638 0.799553 0.806222 0.815848 0.823677 0.827527 0.845728 0.853656 0.867553 0.881362 0.894118 0.898725 0.912910 0.918037 0.936571 0.939649 0.945215 0.958868 0.964193 0.967661 0.980055 1.000215 1.008242 1.013827 1.022207 1.035050 1.046769 1.063083 1.069418 1.080115 1.081372 1.099052 1.102484 1.110086 1.114904 1.122148 1.127293 1.135839 1.150772 1.159143 1.170136 1.181352 1.189480 1.194403 1.208201 1.213926 1.217637 1.225109 1.233320 1.239236 1.265985 1.268907 1.276297 1.292035 1.327351 1.354982 1.365293 1.378710 1.395832 1.426664 1.453675 1.486102 1.497705 1.533939 1.566704 1.653533 1.696097 1.718512 1.795006 1.820101 22.417709 22.485581 22.532508 22.560981 22.591348 22.607591 22.620028 22.632110 22.643153 22.655515 22.664312 22.672910 22.692313 22.698665 22.700130 22.714424 22.723235 22.735136 22.753059 22.761685 22.792088 41.544564 41.556331 41.567223 29.117872 29.116863 29.118182 15.956275 15.959161 15.960386 15.958878 15.959861 15.956015 15.957011 15.957569 15.954374 15.956151 15.956760 15.956896 15.956819 15.955943 15.956591 15.957795 15.956987 15.956453 15.955413 15.955465 15.955592 2.631686 2.513328 2.521083 1.284466 1.334482 1.391729 1.378162 1.493954 1.469226 1.452800 1.453380 1.439081 1.522706 1.355691 1.376512 1.460069 1.368431 1.446570 1.407667 1.425842 1.381207 1.135685 1.206489 1.362513 1.423403 1.531053 0.958823 1.289110 0.997195 1.147189 1.128748 1.095556 1.252453 1.129953 1.253618 1.245303 1.112748 1.120692 1.192685 1.357105 1.154728 1.154388 1.530383 1.170813 1.305009 1.202748 1.259562 1.247691 1.318768 1.486151 1.352480 1.474484 1.383008 1.229328 1.380461 1.408599 1.578586 1.386013 1.672234 1.248157 1.420502 1.538800 1.557486 1.611094 1.509766 2.181687 2.177552 2.294849 2.036719 1.441046 1.450302 1.144275 1.156261 1.162900 1.117854 1.122761 1.143164 1.055066 1.215271 1.232601 1.105252 1.219652 1.167307 1.247152 1.209692 1.286575 1.224326 1.312701 1.100114 1.178133 1.181202 1.190765 1.423885 1.178747 1.194921 1.388711 1.732150 1.404761 1.283154 1.374012 1.295952 1.370859 1.340697 1.468516 1.369821 1.289758 1.371791 1.467779 1.363006 1.384916 1.432098 1.361161 1.287225 1.314363 1.415509 1.388117 1.454469 1.405638 1.491871 1.397785 1.526029 1.577244 1.454872 1.575309 1.610944 1.556897 1.515249 1.803149 1.694064 1.438763 1.782664 1.625215 1.702419 1.624735 1.751732 1.453897 1.667038 1.854570 1.510065 1.767087 1.892681 1.920714 2.027656 1.812455 2.008645 2.154083 2.089628 2.147028 2.080621 2.377738 2.137493 2.268489 2.017736 2.251971 2.517776 2.148734 2.403632 2.335692 2.155863 2.171204 2.292744 2.268686 2.193050 2.141353 2.515314 2.228951 2.200619 2.146186 1.849083 2.274611 1.851662 2.176631 2.081887 1.958495 1.999236 2.097633 2.058956 2.077529 1.944168 2.239472 2.137202 2.111024 2.264790 2.205743 2.208314 2.248740 2.166811 2.159547 2.022720 2.169830 2.183387 2.548646 2.599341 2.409785 2.603239 2.399814 2.710074 2.722498 2.626980 2.935118 2.898660 2.657702 2.968932 3.045408 2.904849 2.801719 2.958983 2.914169 2.828756 2.954313 2.697967 2.923160 2.950906 2.936821 2.970853 2.887245 2.954412 2.713431 2.813615 2.839239 2.729063 2.794203 2.804271 2.742666 2.710496 2.932607 2.842231 2.763966 2.699465 2.756092 2.708789 2.789157 2.767382 2.791458 2.738510 2.790246 2.698583 2.804569 2.690128 2.751538 2.875415 2.853911 2.864049 2.823859 2.853754 2.892664 2.893062 2.946898 3.017493 3.064478 3.216453 3.046593 3.240620 3.117091 3.166213 3.353823 3.809240 5.063342 4.758905 4.744444 57.421606 57.417927 57.416223 57.413457 57.413940 57.406744 57.391244 57.403482 57.399290 57.409372 57.400059 57.376157 57.396497 57.398842 57.393112 57.379248 57.389224 57.390092 57.399489 57.394249 57.395961 105.846562 105.843427 105.844498 1.039466058698D+03 PT12691.600S Sat Dec 9 03:32:17 2017 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 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 H 1S|2S|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 1.13229 0.85949 0.94014 0.91662 1.27099 0.98878 1.20274 0.49095 0.22125 0.42770 1.13230 0.85948 0.94231 0.91151 1.00340 1.29921 1.15703 0.25220 0.48463 0.39599 1.13245 0.85920 0.97448 0.84026 1.11716 1.27089 1.01761 0.30633 0.37630 0.27697 1.17434 0.81392 0.71631 0.61981 0.86369 0.86133 0.88637 0.01596 0.03456 0.10157 1.17429 0.81389 0.71698 0.60464 0.86985 0.85993 0.89811 0.02886 0.06310 0.11521 1.17434 0.81386 0.71749 0.63519 0.87341 0.85352 0.88663 0.06443 0.05423 0.11577 1.17437 0.81385 0.72190 0.51239 0.83725 0.87600 0.86134 -0.04049 -0.00246 -0.17027 1.17435 0.81386 0.71617 0.55372 0.85886 0.85971 0.85517 -0.02334 -0.08567 -0.13837 1.17430 0.81394 0.71695 0.63002 0.88168 0.86082 0.88504 0.01042 0.04144 0.09192 1.17424 0.81408 0.71695 0.66985 0.86338 0.89081 0.91873 0.08260 0.19784 0.21815 1.17428 0.81403 0.71905 0.66732 0.87667 0.88991 0.89993 0.12562 0.15076 0.22156 1.17427 0.81406 0.72089 0.66507 0.86885 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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 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 H 1S|2S|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 1.13236 0.85941 0.94419 0.92902 1.20799 0.99975 1.22623 0.46768 0.25796 0.42907 1.13237 0.85942 0.94616 0.92608 0.98935 1.26656 1.17456 0.27825 0.46805 0.40574 1.13254 0.85914 0.97613 0.86963 1.13491 1.19842 1.03239 0.34654 0.40208 0.26345 1.17435 0.81392 0.71576 0.63359 0.85619 0.85644 0.88954 0.01267 0.03183 0.08911 1.17431 0.81390 0.71639 0.61208 0.86410 0.85352 0.90106 0.02855 0.05709 0.14776 1.17435 0.81387 0.71806 0.63146 0.86964 0.85100 0.88984 0.04810 0.05509 0.10667 1.17442 0.81385 0.72127 0.53495 0.82580 0.87054 0.85587 -0.03675 -0.02708 -0.12781 1.17440 0.81387 0.71548 0.57426 0.85019 0.85074 0.85021 -0.02871 -0.07480 -0.11946 1.17432 0.81396 0.71721 0.62957 0.87190 0.85791 0.88983 0.01357 0.04952 0.07729 1.17426 0.81409 0.71691 0.67831 0.85655 0.88761 0.91941 0.08698 0.19041 0.21384 1.17430 0.81408 0.71913 0.66989 0.87032 0.88966 0.89591 0.13276 0.15427 0.21120 1.17430 0.81408 0.72100 0.66409 0.86517 0.88723 0.90897 0.07818 0.21680 0.18855 1.17434 0.81392 0.72098 0.63552 0.86067 0.86265 0.89865 0.03943 0.04435 0.18919 1.17428 0.81416 0.72011 0.64445 0.84856 0.89514 0.91609 0.08102 0.17786 0.26374 1.17445 0.81392 0.73581 0.58371 0.83210 0.77068 0.93262 0.06908 0.02936 0.23857 1.17430 0.81409 0.72034 0.65752 0.86252 0.90814 0.88335 0.09785 0.22867 0.18046 1.17429 0.81419 0.71944 0.64757 0.88273 0.84418 0.92736 0.14029 0.11363 0.21119 1.17424 0.81411 0.72010 0.67139 0.86008 0.93907 0.88145 0.09006 0.21047 0.15733 1.17423 0.81417 0.72123 0.74757 0.92399 0.90573 0.88104 0.26495 0.23510 0.18315 1.17421 0.81422 0.71956 0.74066 0.92753 0.92506 0.86710 0.24002 0.26631 0.15624 1.17428 0.81415 0.72227 0.63842 0.86540 0.87920 0.92110 0.13036 0.12130 0.19059 1.17446 0.81409 0.74181 0.54200 0.70893 0.90187 0.92325 -0.00663 0.06768 0.19440 1.17469 0.81376 0.79351 0.38263 0.82063 0.82383 0.78572 0.10414 0.08810 0.05257 1.17421 0.81423 0.72658 0.72150 0.92904 0.89103 0.91472 0.22407 0.18034 0.22679 0.51674 0.30653 0.51838 0.23068 0.51641 0.28031 0.51712 0.27473 0.51834 0.24245 0.51594 0.27565 0.51374 0.28953 0.51575 0.28094 0.51591 0.28623 0.51084 0.26671 0.51563 0.25166 0.51695 0.27717 0.51584 0.24982 0.52016 0.27372 0.51532 0.28537 0.51539 0.27535 0.51064 0.22829 0.51603 0.27464 0.50876 0.22521 0.51304 0.27622 0.51201 0.27294 0.51375 0.25955 0.51331 0.25310 0.51122 0.23537 0.51108 0.26657 0.51477 0.25863 0.51272 0.26467 0.51419 0.30338 0.51875 0.28068 0.49009 0.17520 0.50273 0.25594 0.50753 0.24407 0.50588 0.23996 0.49150 0.18314 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 O O O 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 -0.453660 -0.446530 -0.215225 -0.073411 -0.168749 -0.158084 0.394950 0.393808 -0.095086 -0.538386 -0.531524 -0.518366 -0.239698 -0.535412 -0.180294 -0.527224 -0.474868 -0.518292 -0.851146 -0.830909 -0.457075 -0.061854 0.160422 -0.802501 0.176732 0.250939 0.203282 0.208154 0.239207 0.208403 0.196737 0.203310 0.197861 0.222455 0.232708 0.205878 0.234333 0.206120 0.199317 0.209253 0.261065 0.209332 0.266022 0.210742 0.215056 0.226709 0.233587 0.253408 0.222346 0.226598 0.222608 0.182430 0.200569 0.334709 0.241326 0.248393 0.254157 0.325367 0.00000 1.85350791e-01 6.19286496e-01 -1.76433826e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4711 1.5741 -4.4845 4.7760 -184.9011 -141.8767 -143.8209 -5.5296 -1.4670 1.9197 -28.0349 14.9895 13.0453 -5.5296 -1.4670 1.9197 -30.2422 -28.2050 -2.9539 8.7864 75.2351 -147.4908 -14.1811 -11.9555 -15.7661 -4.2605 -12181.3494 -1898.9833 -747.1257 -241.4696 4.0738 33.9774 60.0672 3.8987 0.2271 -2045.0505 -1860.4579 -442.0414 -59.7282 53.0597 -1.6425 0 -1044.9069096 4.262E-9 2.499E-5 -20.8432306,11.1443537,9.6988769,-4.111094,-1.0906543,1.4272175 C01 [X(C21H34O3)] 0.1853508 0.6192865 -1.7643383 @ 0.000002363 -0.000069506 0.000010379 -0.000009394 0.000036033 -0.000009731 -0.000005775 0.000001149 0.000044214 0.000074868 0.000027009 -0.000036966 0.000044847 -0.000000833 0.000008044 -0.000087327 -0.000035117 -0.000017444 0.000058850 -0.000038359 0.000058311 -0.000040126 -0.000010944 0.000007542 0.000052920 -0.000037313 -0.000021245 -0.000062321 -0.000005746 0.000019571 0.000020298 0.000017859 0.000001841 -0.000020271 -0.000015035 0.000003728 0.000034079 0.000135770 -0.000053054 -0.000000910 0.000023233 0.000018593 0.000010104 0.000068562 -0.000001339 0.000026302 -0.000003457 -0.000000650 0.000063389 -0.000049469 -0.000013730 -0.000049461 0.000004890 -0.000020514 0.000016865 -0.000017164 0.000001087 -0.000028737 0.000020202 0.000001284 -0.000019706 0.000021096 -0.000003434 -0.000001012 -0.000037076 0.000010663 -0.000042556 -0.000016296 0.000011018 0.000021837 -0.000046831 -0.000008237 -0.000002780 -0.000003412 0.000009569 -0.000011311 -0.000012674 -0.000010196 0.000002551 0.000011412 0.000011363 -0.000002264 -0.000001410 -0.000007451 0.000008791 0.000011226 -0.000005756 0.000001740 -0.000000223 0.000002131 -0.000001454 0.000013517 -0.000003122 0.000007193 0.000004665 -0.000000250 0.000001941 0.000002504 -0.000008039 0.000003706 0.000006242 -0.000013353 -0.000024649 -0.000026168 0.000030224 0.000004977 -0.000010087 -0.000008453 -0.000003721 -0.000009173 0.000014150 0.000008566 0.000001094 -0.000011941 -0.000005206 0.000001782 -0.000016343 0.000003070 -0.000003537 0.000003188 -0.000025787 -0.000000270 0.000003959 0.000002822 0.000002924 -0.000004140 0.000005405 0.000003044 -0.000001819 0.000002892 -0.000005285 -0.000002874 -0.000004018 -0.000000734 0.000003328 -0.000011486 0.000008475 0.000008350 -0.000023025 -0.000009261 0.000001736 0.000013577 -0.000009206 0.000004435 0.000003142 -0.000007869 0.000004714 0.000012584 -0.000008344 -0.000011651 -0.000004232 -0.000005765 -0.000006085 0.000000563 0.000002625 0.000008970 0.000011079 0.000014948 -0.000018556 -0.000021455 0.000025674 -0.000012216 -0.000007089 0.000022379 -0.000000477 -0.000010957 0.000025627 0.000015746 0.000003309 0.000023480 0.000010292 0.000002399 -0.000040860 0.000000638 300.2228999999998 AuxInfo=1/0/N:24,20,19,17,14,21,10,16,11,18,12,23,22,5,13,6,4,9,15,7,8,3,2,1/CRV:12.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s8;s4;s7s10;s5;s7;s6;s1s9s12;s8;s13s14;s9;s8;s7;s16;s2s18s21;s3s13;s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000226023 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,20,19,17,14,21,10,16,11,18,12,23,22,5,13,6,4,9,15,7,8,3,2,1/CRV:12.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s8;s4;s7s10;s5;s7;s6;s1s9s12;s8;s13s14;s9;s8;s7;s16;s2s18s21;s3s13;s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3615.inp" -scrdir="/scratch/" chk=000226023-Freq.chk nprocshared=4 mem=3GB #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 000226023 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 16 16 16 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 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 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 (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| 0.000149 0.000033 0.017733 0.003047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108765e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2300.7959998261 308 712 308 92 92 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 58 58 58 1.00e+00 60 F C21H34O3 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 0 300.2228999999998 AuxInfo=1/0/N:24,20,19,17,14,21,10,16,11,18,12,23,22,5,13,6,4,9,15,7,8,3,2,1/CRV:12.3,22.1/rA:58OOO1CCCCCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s8;s4;s7s10;s5;s7;s6;s1s9s12;s8;s13s14;s9;s8;s7;s16;s2s18s21;s3s13;s23;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5874316 0.1172772 0.1055862 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= 22578 NPrTT= 112234 LenC2= 19703 LenP2D= 61544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.22D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 292 293 294 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1044.32821210552 -1044.53639984657 -0.208187741055 -1044.78803332564 -0.251633479066 -1043.66346503270 1.124568292935 -1044.76936895568 -1.105903922979 -1044.90598994709 -0.136620991407 -1044.90624009268 -0.000250145592 -1044.90649989834 -0.000259805655 -1044.90650839962 -0.000008501288 -1044.90688411101 -0.000375711389 -1044.90689407568 -0.000009964663 -1044.90689201947 0.000002056204 -1044.90689438063 -0.000002361162 -1044.90689444912 -0.000000068489 -1044.90689445118 -0.000000002059 -1044.90689445136 -0.000000000182 -1044.90689445142 -0.000000000053 -1044.90689445148 -0.000000000065 -1044.90689445 18 1.039466127080e+03 -7.034504189906e+03 2.649335168548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 402653184 MDV= 402457523 LenX= 402457523 LenY= 402362218 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652292 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= 770000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 2.34D+02 3.14D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 3.01D+01 1.27D+00. 174 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 3.94D-02 1.05D-02. 174 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.28D-05 2.46D-04. 77 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 8.08D-10 2.19D-06. 3 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 7.62D-14 3.12D-08. 1 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.49D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 777 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.737 0.761 212.553 -1.035 2.788 182.048 383.307 0.868 351.785 -10.978 9.338 360.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15161.600S Sat Dec 9 04:35:46 2017 -18.75517 -18.75171 -18.74598 -9.98581 -9.94494 -9.93678 -9.91803 -9.91339 -9.90822 -9.90228 -9.90126 -9.89943 -9.89931 -9.89713 -9.89631 -9.89375 -9.89339 -9.89293 -9.89013 -9.88988 -9.88945 -9.88069 -9.87966 -9.87397 -0.94647 -0.92221 -0.91233 -0.79143 -0.76834 -0.72648 -0.71241 -0.68931 -0.68478 -0.67375 -0.65273 -0.64413 -0.62200 -0.61245 -0.60530 -0.56243 -0.55251 -0.54443 -0.52858 -0.51430 -0.50014 -0.48341 -0.46215 -0.45707 -0.45326 -0.44493 -0.43483 -0.42166 -0.42128 -0.41197 -0.39817 -0.39599 -0.39207 -0.38734 -0.37638 -0.37590 -0.37576 -0.36934 -0.36281 -0.35539 -0.35248 -0.34506 -0.34069 -0.33500 -0.33167 -0.32505 -0.32174 -0.31911 -0.31186 -0.31050 -0.30461 -0.30144 -0.29972 -0.29214 -0.29098 -0.28565 -0.28099 -0.27803 -0.27409 -0.26905 -0.26800 -0.25569 -0.25369 -0.24334 -0.23781 -0.21300 -0.20593 -0.19604 -0.06366 0.03775 0.04923 0.06134 0.06542 0.06836 0.07733 0.07853 0.08756 0.09030 0.09652 0.10579 0.10900 0.11221 0.11443 0.11760 0.12089 0.12378 0.12604 0.13112 0.13258 0.13603 0.13727 0.14092 0.14432 0.14703 0.14882 0.15300 0.15861 0.16035 0.16555 0.16611 0.17406 0.17881 0.18180 0.18618 0.19080 0.19201 0.19741 0.20064 0.20495 0.20683 0.21064 0.21669 0.21968 0.22246 0.22607 0.22862 0.23299 0.23461 0.24199 0.24649 0.24724 0.25186 0.25297 0.25830 0.26634 0.27149 0.27675 0.28367 0.28763 0.29456 0.29867 0.30510 0.31388 0.32064 0.32698 0.32908 0.33278 0.33948 0.34769 0.35127 0.35396 0.36126 0.37158 0.37256 0.37960 0.39003 0.39519 0.39806 0.40606 0.41021 0.41527 0.42172 0.42825 0.43288 0.44231 0.44521 0.44918 0.45439 0.45830 0.46760 0.47519 0.47964 0.48655 0.49048 0.49234 0.50557 0.50963 0.52054 0.52784 0.53884 0.55409 0.55787 0.56141 0.56439 0.57308 0.57672 0.58357 0.58922 0.59851 0.60962 0.61250 0.62384 0.64799 0.66359 0.66954 0.68132 0.70077 0.72766 0.73797 0.76810 0.78264 0.79955 0.80622 0.81585 0.82368 0.82753 0.84573 0.85366 0.86755 0.88136 0.89412 0.89872 0.91291 0.91804 0.93657 0.93965 0.94522 0.95887 0.96419 0.96766 0.98005 1.00021 1.00824 1.01383 1.02221 1.03505 1.04677 1.06308 1.06942 1.08012 1.08137 1.09905 1.10249 1.11009 1.11490 1.12215 1.12729 1.13584 1.15077 1.15914 1.17013 1.18135 1.18948 1.19440 1.20820 1.21393 1.21764 1.22511 1.23332 1.23924 1.26599 1.26891 1.27630 1.29204 1.32735 1.35498 1.36529 1.37871 1.39583 1.42667 1.45367 1.48610 1.49770 1.53394 1.56670 1.65353 1.69610 1.71851 1.79501 1.82010 22.41771 22.48558 22.53251 22.56098 22.59135 22.60759 22.62003 22.63211 22.64315 22.65552 22.66431 22.67291 22.69231 22.69867 22.70013 22.71443 22.72324 22.73514 22.75306 22.76169 22.79209 41.54456 41.55633 41.56722 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 O O O 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 -0.453661 -0.446530 -0.215222 -0.073519 -0.168721 -0.158050 0.394987 0.393889 -0.095043 -0.538373 -0.531559 -0.518355 -0.239719 -0.535449 -0.180300 -0.527255 -0.474841 -0.518292 -0.851132 -0.830910 -0.457048 -0.061866 0.160412 -0.802497 0.176752 0.250920 0.203270 0.208139 0.239206 0.208400 0.196745 0.203314 0.197856 0.222451 0.232704 0.205885 0.234342 0.206115 0.199316 0.209253 0.261059 0.209328 0.266022 0.210737 0.215051 0.226701 0.233585 0.253408 0.222345 0.226595 0.222602 0.182426 0.200571 0.334709 0.241326 0.248396 0.254158 0.325367 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.118951 -0.121164 -0.215222 0.103233 0.082199 0.045220 0.394987 0.393889 0.113097 -0.090767 -0.131500 -0.098047 -0.007016 -0.095222 0.025814 -0.118685 -0.004454 -0.041534 -0.175795 -0.128562 -0.052020 0.138706 0.160412 -0.058617 0.00000 -1.86415102e-01 -6.07119469e-01 -1.76847737e+00 2.80736718e+02 7.60919872e-01 2.12552883e+02 -1.03460793e+00 2.78756287e+00 1.82047705e+02 -2.5035 -0.0006 -0.0002 0.0005 9.1460 16.2934 39.5456 48.1379 72.0434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5299 48.1150 72.0274 79.6271 81.7444 96.4189 108.0981 116.7838 145.6036 166.9068 191.7708 194.5499 215.8739 223.6514 244.5813 252.5140 264.0859 275.2718 281.1931 282.3388 296.4186 301.2993 309.6224 321.3556 333.3914 339.5578 359.1612 381.4388 396.8964 405.4620 426.7386 447.1890 456.2947 459.5816 476.4109 506.4004 526.2786 548.6100 560.9162 580.2857 595.2398 626.5799 643.9299 688.6805 706.9633 741.2576 796.2769 798.4433 824.3184 829.2210 834.8034 868.8105 875.0521 905.1672 907.1418 920.5040 937.1431 939.0089 952.7342 963.7188 975.1867 978.5483 986.7120 994.0902 1005.7225 1008.2529 1013.5036 1026.8094 1037.2805 1042.3237 1045.8516 1053.2013 1060.4733 1078.2544 1086.6285 1101.4161 1109.1009 1114.2134 1130.0134 1131.9896 1147.6890 1151.2907 1166.8713 1171.7900 1182.2877 1192.6558 1193.9792 1207.2715 1213.9576 1224.7568 1229.3922 1244.3204 1247.9635 1258.5108 1261.7426 1271.9461 1278.7865 1287.0840 1292.2832 1294.9147 1298.7459 1303.8933 1319.6320 1323.4486 1329.5828 1331.7179 1334.8316 1335.9149 1340.2039 1351.4656 1353.6630 1356.4254 1360.5049 1365.2966 1371.8511 1387.5717 1400.1766 1402.4206 1408.8180 1443.0789 1451.6936 1456.5311 1460.2938 1463.9526 1465.8602 1468.2856 1472.9872 1473.8374 1478.2601 1490.0782 1491.1073 1493.7308 1500.7207 1621.5014 2900.1006 2915.4543 2925.4056 2933.8222 2951.3324 2953.4897 2959.1490 2962.6539 2970.9221 2971.3099 2973.7450 2978.1105 2978.9469 2987.9575 2992.6927 2995.0278 3009.1545 3011.9246 3013.2734 3017.2432 3033.8008 3038.9091 3050.5021 3052.8763 3063.1808 3066.3014 3076.2141 3079.0995 3079.4770 3084.9675 3098.7409 3119.1751 3547.9183 3558.4751 4.6538 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