Gaussian 09 GINC-KIMIK2079 CBGUSER 000195185 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.2997999999998 0 1 AuxInfo=1/0/N:24,19,14,18,13,12,10,21,11,17,8,20,23,15,16,22,5,7,4,6,9,3,2,1/CRV:4.3,15.3/rA:60SOCCCCCCCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s7;s9;s9;s13s16;s9;s16;s17;s2s20s21;s1s15;s15;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s24;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26962.inp" -scrdir="/scratch/" chk=000195185.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 000195185 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 32 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 1 1 31.9720718 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 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 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 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 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 23 23 24 24 24 23 60 22 59 4 7 8 14 5 10 25 6 13 26 9 11 27 12 15 28 11 29 30 16 17 19 12 31 32 33 34 35 36 18 37 38 39 40 41 23 24 42 18 20 21 43 44 45 46 47 48 22 49 50 22 51 52 53 54 55 56 57 58 1.8188 1.3487 1.4455 0.972 1.5645 1.566 1.5406 1.5367 1.5338 1.537 1.1213 1.5535 1.5408 1.1152 1.5676 1.5446 1.1188 1.557 1.543 1.1167 1.5375 1.1055 1.1077 1.5274 1.5543 1.5404 1.5469 1.1004 1.102 1.1096 1.1069 1.1014 1.1021 1.4953 1.1086 1.111 1.0938 1.0968 1.0948 1.5345 1.5339 1.1233 1.3401 1.5059 1.5283 1.108 1.1068 1.0895 1.0957 1.0955 1.0958 1.5359 1.1063 1.1123 1.5309 1.1085 1.1067 1.1113 1.1059 1.1086 1.095 1.1004 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 22 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 13 5 5 5 9 9 11 3 3 3 12 12 15 3 3 3 11 11 29 6 6 6 16 16 17 4 4 4 12 12 31 6 6 6 8 8 33 7 7 7 10 10 35 5 5 5 18 18 37 3 3 3 39 39 40 7 7 7 23 23 24 9 9 18 9 9 9 21 21 43 13 13 16 9 9 9 46 46 47 16 16 16 22 22 49 17 17 17 22 22 51 2 2 2 20 20 21 1 1 1 15 15 54 15 15 15 56 56 57 1 2 3 3 3 3 3 3 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 17 17 17 17 17 17 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 24 24 24 60 59 7 8 14 8 14 14 5 10 25 10 25 25 6 13 26 13 26 26 9 11 27 11 27 27 12 15 28 15 28 28 11 29 30 29 30 30 16 17 19 17 19 19 12 31 32 31 32 32 8 33 34 33 34 34 10 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 23 24 42 24 42 42 18 20 20 21 43 44 43 44 44 16 45 45 46 47 48 47 48 48 22 49 50 49 50 50 22 51 52 51 52 52 20 21 53 21 53 53 15 54 55 54 55 55 56 57 58 57 58 58 99.8756 111.0242 100.4519 106.5532 112.8072 115.4352 111.0883 110.1452 111.7504 103.854 107.7353 118.6763 107.2281 107.091 108.602 110.6831 109.9702 109.567 109.2276 108.7725 110.3671 112.6159 107.087 111.6963 107.2757 107.5026 103.4031 116.1832 107.8675 112.8046 108.2813 107.9631 110.7197 110.1853 110.3063 110.1242 109.6127 105.7782 110.0114 107.5956 111.3746 110.0309 107.4264 110.4151 104.36 111.793 111.4847 111.6689 111.1727 106.4741 114.2981 109.5378 109.14 108.9571 108.8392 105.7154 107.5253 111.3654 110.1633 110.2346 110.9517 106.6379 112.7349 109.3763 110.2766 109.9396 108.7388 105.5225 111.5191 111.3416 111.5071 107.3151 107.9265 107.0024 112.3616 111.5805 108.2473 110.5535 106.1615 107.6487 123.2972 116.6092 119.9989 113.6297 109.1263 109.3891 109.2917 109.1974 105.9194 124.3913 114.191 121.4158 111.6009 111.3505 111.0418 107.4656 107.6413 107.5399 111.8035 111.3301 108.9494 110.0737 109.1581 105.2937 109.9698 111.2251 110.8905 109.5079 109.8827 105.2647 109.6057 104.0137 107.8765 111.7581 111.276 111.9722 113.8451 109.3382 105.6709 110.4843 110.93 106.1968 112.3363 110.8066 111.7049 106.3621 107.9927 107.359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60 60 60 59 59 59 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 10 10 10 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 13 13 13 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 11 11 11 27 27 27 5 5 5 9 9 9 27 27 27 3 3 3 15 15 15 28 28 28 3 3 3 12 12 12 28 28 28 3 3 3 29 29 29 30 30 30 6 6 17 17 19 19 6 6 6 16 16 16 19 19 19 6 6 6 16 16 16 17 17 17 4 4 4 31 31 31 32 32 32 5 5 37 37 38 38 7 7 7 24 24 24 42 42 42 7 7 7 23 23 23 42 42 42 9 9 20 20 9 9 9 18 18 18 9 9 9 43 43 43 44 44 44 16 16 16 49 49 49 50 50 50 17 17 17 51 51 51 52 52 52 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 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 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 22 22 22 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 18 18 18 18 20 20 20 20 20 20 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 15 54 55 20 21 53 5 10 25 5 10 25 5 10 25 12 15 28 12 15 28 12 15 28 11 29 30 11 29 30 11 29 30 39 40 41 39 40 41 39 40 41 6 13 26 6 13 26 6 13 26 12 31 32 12 31 32 12 31 32 9 11 27 9 11 27 9 11 27 18 37 38 18 37 38 18 37 38 16 17 19 16 17 19 16 17 19 8 33 34 8 33 34 8 33 34 10 35 36 10 35 36 10 35 36 23 24 42 23 24 42 23 24 42 6 33 34 6 33 34 6 33 34 18 20 18 20 18 20 21 43 44 21 43 44 21 43 44 46 47 48 46 47 48 46 47 48 7 35 36 7 35 36 7 35 36 16 45 16 45 16 45 1 54 55 1 54 55 1 54 55 56 57 58 56 57 58 56 57 58 13 45 13 45 22 49 50 22 49 50 22 51 52 22 51 52 22 51 52 2 21 53 2 21 53 2 21 53 2 20 53 2 20 53 2 20 53 63.2722 -60.8253 -174.7467 -59.6559 -179.2909 61.6509 174.1874 45.0991 -68.2713 -65.1189 165.7928 52.4224 55.8618 -73.2264 173.4032 -39.1627 -163.2993 75.3959 -153.2759 82.5876 -38.7172 80.4149 -43.7217 -165.0265 58.7121 -63.3598 -179.7796 169.2558 47.1839 -69.2358 -63.9564 173.9718 57.552 -175.6262 -55.7888 63.6438 72.4679 -167.6948 -48.2621 -56.7139 63.1235 -177.4439 60.8084 -178.8747 -58.6644 -178.3905 -58.0737 62.1367 -57.0372 63.2797 -176.51 -33.0801 -153.9339 87.015 -157.8244 81.3218 -37.7293 80.7528 -40.101 -159.1521 -176.3945 -50.8141 67.1491 62.5988 -171.8209 -53.8577 -56.4582 69.1222 -172.9147 -164.2413 73.1209 -42.4964 -44.502 -167.1398 77.2429 74.8354 -47.8025 -163.4198 -48.1436 -168.0066 70.8561 -174.2425 65.8945 -55.2428 68.1954 -51.6676 -172.8049 48.4624 -74.114 170.5843 173.3187 50.7423 -64.5594 -69.2557 168.1679 52.8662 19.8678 -100.996 140.8935 146.1847 25.3208 -92.7896 -94.3932 144.7429 26.6325 172.6278 -62.5546 55.7205 53.4878 178.3054 -63.4195 -66.1182 58.6993 176.9744 -52.9052 69.9866 -175.1914 69.2024 -167.9058 -53.0838 -174.8212 -51.9294 62.8926 18.3177 -165.2295 136.6911 -46.8562 -103.0721 73.3807 169.9808 47.7448 -67.7111 50.1302 -72.1058 172.4383 -68.2827 169.4813 54.0255 55.5798 175.6701 -64.5232 176.1113 -63.7984 56.0083 -63.8959 56.1945 176.0011 8.0421 129.6147 -112.4872 128.9785 -109.4488 8.4492 -112.2623 9.3103 127.2084 14.829 -165.6674 137.1508 -43.3456 -107.7818 71.7219 58.4244 -178.0986 -60.603 -66.9561 56.5209 174.0165 176.571 -59.9519 57.5436 -57.2941 61.5178 -178.8266 68.5265 -172.6616 -53.006 -175.927 -57.1151 62.5405 -1.3965 179.1341 -177.7342 2.7963 49.1922 172.7702 -71.5425 -134.2312 -10.6532 105.0341 -56.2685 65.217 -178.0044 65.8759 -172.6386 -55.86 -178.6826 -57.197 59.5815 -167.885 -53.1172 72.8798 67.8313 -177.4009 -51.4039 -47.2717 67.4961 -166.5069 175.0075 56.8446 -68.7699 52.5016 -65.6613 168.7243 -62.658 179.179 53.5646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 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 60 60 60 1.00e+00 60 T 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= 24310 NPrTT= 118952 LenC2= 20962 LenP2D= 64831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.92D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00225 0.00244 0.00279 0.00300 0.00316 0.00342 0.00479 0.00503 0.00557 0.00588 0.00605 0.00716 0.00987 0.01081 0.01256 0.01449 0.01656 0.01708 0.02163 0.02357 0.02485 0.02784 0.03091 0.03212 0.03280 0.03512 0.03673 0.03754 0.03840 0.03910 0.04197 0.04311 0.04348 0.04395 0.04439 0.04621 0.04675 0.04784 0.04794 0.04852 0.04905 0.04968 0.05029 0.05087 0.05105 0.05219 0.05289 0.05370 0.05388 0.05426 0.05451 0.05453 0.05482 0.05513 0.05521 0.05587 0.05626 0.05740 0.05794 0.05986 0.06110 0.06470 0.06873 0.07052 0.07367 0.07419 0.07733 0.07988 0.08081 0.08164 0.08193 0.08582 0.08688 0.09224 0.09341 0.09536 0.10278 0.10364 0.10745 0.11251 0.11780 0.12591 0.12834 0.13488 0.13939 0.14085 0.14511 0.14999 0.15355 0.15668 0.15856 0.15916 0.16000 0.16000 0.16000 0.16006 0.16009 0.16018 0.16028 0.16110 0.16175 0.16995 0.17659 0.17887 0.18413 0.19142 0.19645 0.20417 0.20963 0.21587 0.22099 0.22642 0.23056 0.25373 0.25604 0.26241 0.26403 0.26489 0.27108 0.27299 0.27566 0.27884 0.28087 0.28198 0.28286 0.28375 0.28462 0.28737 0.28795 0.28977 0.29084 0.29182 0.29789 0.30606 0.31274 0.31443 0.31561 0.31761 0.31900 0.31943 0.32134 0.32417 0.32454 0.32487 0.32725 0.32764 0.32800 0.32828 0.32915 0.32957 0.32972 0.32987 0.33032 0.33074 0.33090 0.33200 0.33467 0.33472 0.33546 0.33706 0.33942 0.34079 0.34178 0.34198 0.34241 0.34301 0.34335 0.34400 0.34520 0.34859 0.39411 0.52652 0.54560 RFO step: Lambda=-7.00317948D-08. 1 2 0.00081336 0.00000058 0.00000052 0.00000014 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 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 3.60292 2.61693 2.78943 1.87318 2.95770 2.97551 2.93195 2.93395 2.91393 2.92243 2.10925 2.94929 2.92335 2.09776 2.97920 2.93850 2.10783 2.97494 2.93521 2.10080 2.93336 2.09890 2.08991 2.91529 2.96686 2.94975 2.95588 2.08730 2.09243 2.09076 2.09216 2.09423 2.08831 2.85736 2.09525 2.10425 2.09056 2.08562 2.08837 2.92776 2.92499 2.10454 2.57175 2.88283 2.91979 2.09764 2.09079 2.08065 2.08855 2.08564 2.08800 2.92271 2.09484 2.09770 2.89374 2.09174 2.08959 2.10512 2.08569 2.08221 2.08927 2.08415 2.09267 1.68610 1.89922 1.73797 1.85669 1.96525 2.03003 1.92745 1.93739 2.00991 1.82024 1.83518 2.07219 1.84818 1.86030 1.91189 1.92986 1.91099 1.91922 1.90533 1.88622 1.96453 1.95258 1.84246 1.97420 1.85223 1.86693 1.80755 2.07649 1.86485 1.95892 1.88466 1.86278 1.94604 1.89629 1.94865 1.91108 1.89584 1.86394 1.92242 1.89310 1.94766 1.88985 1.89741 1.91257 1.81029 1.96224 1.93032 1.95711 1.93829 1.86706 1.98952 1.91509 1.91190 1.89619 1.89334 1.85271 1.86508 1.92771 1.93315 1.93215 1.94332 1.86344 1.97172 1.91906 1.90659 1.91347 1.90863 1.83968 1.93112 1.96074 1.94976 1.86876 1.87628 1.87294 1.94813 1.99268 1.88108 1.92623 1.82440 1.88166 2.14608 2.03458 2.10250 1.99838 1.88949 1.90737 1.89937 1.90169 1.86279 2.17903 2.03427 2.06988 1.94383 1.94544 1.93669 1.87131 1.89108 1.87240 1.95952 1.91163 1.93773 1.92546 1.86166 1.86514 1.93174 1.93986 1.92406 1.89106 1.91012 1.86544 1.94691 1.86246 1.91726 1.92621 1.90073 1.90990 2.01411 1.86811 1.80116 1.93334 1.94845 1.89037 1.93918 1.94731 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1.93170 1.93992 1.92407 1.89105 1.91012 1.86543 1.94691 1.86257 1.91725 1.92623 1.90071 1.90981 2.01403 1.86820 1.80124 1.93331 1.94845 1.89033 1.93910 1.94733 1.93317 1.87842 1.88839 1.87475 1.26591 -0.89456 -2.88713 -1.01132 -3.11645 1.09802 3.11980 0.81790 -1.13635 -1.04783 2.93346 0.97920 1.07801 -1.22388 3.10505 -0.70550 -2.89345 1.28216 -2.69059 1.40464 -0.70293 1.36452 -0.82343 -2.93100 0.98709 -1.12071 3.11125 2.90366 0.79586 -1.25538 -1.15635 3.01903 0.96780 -3.09275 -1.00517 1.10072 1.26478 -2.93083 -0.82494 -1.01331 1.07426 -3.10303 0.99272 3.11068 -1.09606 -3.11501 -0.99706 1.07939 -1.02693 1.09102 -3.11572 -0.60279 -2.72103 1.47636 -2.86809 1.29685 -0.78894 1.33330 -0.78494 -2.87073 -3.10631 -0.86045 1.16380 1.05257 -2.98476 -0.96050 -1.01401 1.23185 -3.02709 -2.85567 1.28359 -0.72734 -0.74212 -2.88605 1.38621 1.33614 -0.80779 -2.81872 -0.78496 -2.85035 1.32419 -3.01931 1.19849 -0.91016 1.22213 -0.84327 -2.95191 0.88232 -1.24840 3.00728 3.12303 0.99232 -1.03519 -1.12700 3.02548 0.99796 0.35674 -1.74616 2.47622 2.61822 0.51533 -1.54548 -1.61654 2.56375 0.50294 3.08718 -0.99662 1.09329 0.97415 -3.10965 -1.01974 -1.08736 1.11203 -3.08125 -0.96526 1.17589 -3.10044 1.13387 -3.00816 -1.00130 -3.11967 -0.97852 1.02834 0.25150 -2.89764 2.31899 -0.83014 -1.88761 1.24645 2.95865 0.83653 -1.18601 0.87258 -1.24954 3.01111 -1.19430 2.96676 0.94422 1.21705 -2.97707 -0.89131 -2.94235 -0.85328 1.23247 -0.88018 1.20888 -2.98855 0.14598 2.24603 -1.96714 2.26760 -1.91553 0.15449 -1.92774 0.17231 2.24233 0.22815 -2.90986 2.37520 -0.76280 -1.89898 1.24619 1.09605 -3.06128 -0.95311 -1.13947 0.98638 3.09455 3.12482 -1.03251 1.07566 -0.87923 1.21701 -2.97858 1.33162 -2.85532 -0.76773 -2.96886 -0.87262 1.21497 0.02727 -3.11798 -3.10650 0.03143 0.89819 3.04346 -1.18397 -2.25074 -0.10547 1.95028 -0.99078 1.11148 -3.10651 1.12583 -3.05509 -0.98990 -3.13237 -1.03011 1.03508 -3.00990 -0.94246 1.15432 1.13573 -3.08001 -0.98323 -0.88374 1.18370 -3.00271 3.10593 0.98761 -1.10368 0.97479 -1.14353 3.04836 -1.05329 3.11157 1.02027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.007447 0.000813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.738776e-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 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 23 23 24 24 24 23 60 22 59 4 7 8 14 5 10 25 6 13 26 9 11 27 12 15 28 11 29 30 16 17 19 12 31 32 33 34 35 36 18 37 38 39 40 41 23 24 42 18 20 21 43 44 45 46 47 48 22 49 50 22 51 52 53 54 55 56 57 58 1.9066 1.3848 1.4761 0.9912 1.5651 1.5746 1.5515 1.5526 1.542 1.5465 1.1162 1.5607 1.547 1.1101 1.5765 1.555 1.1154 1.5743 1.5532 1.1117 1.5523 1.1107 1.1059 1.5427 1.57 1.5609 1.5642 1.1046 1.1073 1.1064 1.1071 1.1082 1.1051 1.512 1.1088 1.1135 1.1063 1.1037 1.1051 1.5493 1.5478 1.1137 1.3609 1.5255 1.5451 1.11 1.1064 1.101 1.1052 1.1037 1.1049 1.5466 1.1085 1.1101 1.5313 1.1069 1.1058 1.114 1.1037 1.1019 1.1056 1.1029 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 22 4 4 4 7 7 8 3 3 3 5 5 10 4 4 4 6 6 13 5 5 5 9 9 11 3 3 3 12 12 15 3 3 3 11 11 29 6 6 6 16 16 17 4 4 4 12 12 31 6 6 6 8 8 33 7 7 7 10 10 35 5 5 5 18 18 37 3 3 3 39 39 40 7 7 7 23 23 24 9 9 18 9 9 9 21 21 43 13 13 16 9 9 9 46 46 47 16 16 16 22 22 49 17 17 17 22 22 51 2 2 2 20 20 21 1 1 1 15 15 54 15 15 15 56 56 57 1 2 3 3 3 3 3 3 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 17 17 17 17 17 17 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 24 24 24 60 59 7 8 14 8 14 14 5 10 25 10 25 25 6 13 26 13 26 26 9 11 27 11 27 27 12 15 28 15 28 28 11 29 30 29 30 30 16 17 19 17 19 19 12 31 32 31 32 32 8 33 34 33 34 34 10 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 23 24 42 24 42 42 18 20 20 21 43 44 43 44 44 16 45 45 46 47 48 47 48 48 22 49 50 49 50 50 22 51 52 51 52 52 20 21 53 21 53 53 15 54 55 54 55 55 56 57 58 57 58 58 96.6066 108.8174 99.5785 106.3806 112.6004 116.3124 110.4346 111.0042 115.1592 104.292 105.1479 118.728 105.8932 106.5874 109.5433 110.5731 109.4918 109.9633 109.1671 108.0724 112.5593 111.8748 105.5654 113.1136 106.1248 106.9672 103.5648 118.9742 106.8478 112.2379 107.9831 106.7294 111.5001 108.6495 111.6493 109.4971 108.6238 106.796 110.1468 108.4665 111.5926 108.2804 108.7133 109.5822 103.7221 112.428 110.599 112.1344 111.0559 106.9744 113.991 109.7265 109.5436 108.644 108.4802 106.1527 106.8612 110.4496 110.7614 110.7042 111.3442 106.7674 112.971 109.9542 109.2395 109.6335 109.3563 105.406 110.6452 112.3422 111.7128 107.0721 107.5027 107.3115 111.6197 114.1722 107.7777 110.3648 104.5302 107.8111 122.9614 116.5727 120.4646 114.4988 108.2599 109.2844 108.8261 108.9587 106.7301 124.8492 116.5551 118.5954 111.3732 111.4655 110.9641 107.218 108.351 107.2806 112.2723 109.5284 111.0235 110.3207 106.6651 106.8644 110.6807 111.146 110.2404 108.3496 109.4421 106.8818 111.5498 106.7113 109.8511 110.3637 108.9038 109.4294 115.3999 107.0349 103.1988 110.7724 111.638 108.3105 111.1067 111.5727 110.7619 107.6245 108.198 107.4124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 60 60 60 59 59 59 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 10 10 10 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 13 13 13 26 26 26 4 4 4 6 6 6 26 26 26 5 5 5 11 11 11 27 27 27 5 5 5 9 9 9 27 27 27 3 3 3 15 15 15 28 28 28 3 3 3 12 12 12 28 28 28 3 3 3 29 29 29 30 30 30 6 6 17 17 19 19 6 6 6 16 16 16 19 19 19 6 6 6 16 16 16 17 17 17 4 4 4 31 31 31 32 32 32 5 5 37 37 38 38 7 7 7 24 24 24 42 42 42 7 7 7 23 23 23 42 42 42 9 9 20 20 9 9 9 18 18 18 9 9 9 43 43 43 44 44 44 16 16 16 49 49 49 50 50 50 17 17 17 51 51 51 52 52 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 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 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 22 22 22 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 18 18 18 18 20 20 20 20 20 20 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 15 54 55 20 21 53 5 10 25 5 10 25 5 10 25 12 15 28 12 15 28 12 15 28 11 29 30 11 29 30 11 29 30 39 40 41 39 40 41 39 40 41 6 13 26 6 13 26 6 13 26 12 31 32 12 31 32 12 31 32 9 11 27 9 11 27 9 11 27 18 37 38 18 37 38 18 37 38 16 17 19 16 17 19 16 17 19 8 33 34 8 33 34 8 33 34 10 35 36 10 35 36 10 35 36 23 24 42 23 24 42 23 24 42 6 33 34 6 33 34 6 33 34 18 20 18 20 18 20 21 43 44 21 43 44 21 43 44 46 47 48 46 47 48 46 47 48 7 35 36 7 35 36 7 35 36 16 45 16 45 16 45 1 54 55 1 54 55 1 54 55 56 57 58 56 57 58 56 57 58 13 45 13 45 22 49 50 22 49 50 22 51 52 22 51 52 22 51 52 2 21 53 2 21 53 2 21 53 2 20 53 2 20 53 2 20 72.6382 -51.149 -165.3134 -57.9623 -178.5724 62.8957 178.7406 46.855 -65.1177 -60.0509 168.0635 56.0908 61.7546 -70.131 177.8963 -40.4116 -165.7645 73.4735 -154.1467 80.5004 -40.2616 78.1942 -47.1586 -167.9206 56.5388 -64.2279 178.2502 166.3451 45.5784 -71.9435 -66.2764 172.9569 55.435 -177.2357 -57.6295 63.0306 72.4336 -167.9602 -47.3 -58.0893 61.5168 -177.823 56.8967 178.2425 -62.7876 -178.4596 -57.1138 61.856 -58.8193 62.5265 -178.5036 -34.538 -155.8953 84.5972 -164.3243 74.3184 -45.1891 76.3933 -44.9639 -164.4715 -177.9589 -49.2878 66.706 60.3282 -171.0007 -55.0068 -58.0756 70.5955 -173.4106 -163.6131 73.5571 -41.6604 -42.5162 -165.3459 79.4366 76.5602 -46.2695 -161.487 -45.0003 -163.3442 75.846 -173.0229 68.6331 -52.1767 69.9969 -48.3471 -169.1569 50.5026 -71.5915 172.2475 178.8805 56.7864 -59.3746 -64.6363 173.2697 57.1087 20.4308 -100.0525 141.8723 149.9999 29.5166 -88.5586 -92.6344 146.8823 28.8072 176.9028 -57.0684 62.6674 55.8357 -178.1355 -58.3996 -62.2752 63.7536 -176.5106 -55.2523 67.4354 -177.5828 65.0173 -172.2949 -57.3132 -178.7 -56.0122 58.9695 14.4181 -166.0012 132.8764 -47.5429 -108.1392 71.4416 169.4989 47.9126 -67.974 49.9781 -71.6082 172.5052 -68.4555 169.9582 54.0716 69.7043 -170.5964 -51.093 -168.6166 -48.9173 70.5862 -50.452 69.2473 -171.2492 8.3691 128.6895 -112.7029 129.923 -109.7566 8.8511 -110.4523 9.8681 128.4758 13.0499 -166.7496 136.0579 -43.7416 -108.8372 71.3633 62.8516 -175.3482 -54.5542 -65.2421 56.5581 177.3521 179.0833 -59.1165 61.6775 -50.3617 69.7452 -170.6494 76.3213 -163.5719 -43.9665 -170.0787 -49.9719 69.6335 1.5784 -178.6259 -177.9866 1.8092 51.4451 174.3633 -67.8566 -128.963 -6.0448 111.7353 -56.7662 63.6846 -177.9901 64.5094 -175.0398 -56.7145 -179.4697 -59.019 59.3064 -172.4448 -53.9973 66.1457 65.0846 -176.4679 -56.325 -50.6232 67.8243 -172.0328 177.9613 56.5947 -63.2316 55.8577 -65.5089 174.6648 -60.344 178.2895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2997999999998 AuxInfo=1/0/N:24,19,14,18,13,12,10,21,11,17,8,20,23,15,16,22,5,7,4,6,9,3,2,1/CRV:4.3,15.3/rA:60SOCCCCCCCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s7;s9;s9;s13s16;s9;s16;s17;s2s20s21;s1s15;s15;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s24;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6285221 0.0932501 0.0882355 -9.90319 -9.89515 -9.89068 -9.89010 -9.88766 -9.88744 -9.88653 -9.88458 -9.88454 -9.88412 -9.88138 -9.88055 -9.88038 -9.87992 -9.87987 -9.87918 -9.87822 -9.87418 -9.87382 -7.67137 -5.69460 -5.68920 -5.67979 -0.92760 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9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 59 H 1S 2S 60 H 1S 2S 1 -0.2607 -0.2904 -0.8496 0.9349 -174.5040 -153.3528 -157.5467 -17.0817 12.4829 1.6138 -12.7028 8.4483 4.2545 -17.0817 12.4829 1.6138 205.4016 -22.3883 -24.6394 49.5660 -49.8306 -53.2748 70.0406 -0.3191 -4.5472 -19.0294 -14994.3574 -1792.6417 -939.0441 -856.8126 839.9240 39.3540 -5.9175 268.4631 18.9341 -2521.6722 -2525.0769 -448.6964 63.2774 73.2372 -10.3334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2997999999998 AuxInfo=1/0/N:24,19,14,18,13,12,10,21,11,17,8,20,23,15,16,22,5,7,4,6,9,3,2,1/CRV:4.3,15.3/rA:60SOCCCCCCCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s7;s9;s9;s13s16;s9;s16;s17;s2s20s21;s1s15;s15;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s24;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5764155 0.0905575 0.0868562 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= 293 294 295 296 296 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 24310 NPrTT= 118952 LenC2= 20809 LenP2D= 64164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.24D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 295 295 295 296 297 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1331.25066314559 -1331.40254216402 -0.151879018435 -1331.80903260207 -0.406490438043 -1331.81227102734 -0.003238425268 -1331.82148738385 -0.009216356514 -1331.82209436919 -0.000606985342 -1331.82217124219 -0.000076873002 -1331.82218453748 -0.000013295289 -1331.82234961881 -0.000165081331 -1331.82238167169 -0.000032052873 -1331.82238156692 0.000000104762 -1331.82238173609 -0.000000169168 -1331.82238174029 -0.000000004198 -1331.82238174095 -0.000000000662 -1331.82238174098 -0.000000000030 -1331.82238174093 0.000000000056 -1331.82238174 16 1.326562307357e+03 -7.936139187450e+03 2.867383445540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329710 IEndB= 329710 NGot= 402653184 MDV= 402442835 LenX= 402442835 LenY= 402339994 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. -1.02568766e-01 -1.14247476e-01 -3.34254474e-01 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 16 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 1 1 -0.010020784 -0.021912148 0.027781289 0.017042362 0.016727300 -0.006361668 -0.002381260 0.000541081 0.012805361 -0.000328152 0.003215412 -0.005810047 -0.001547746 -0.003003526 0.007172650 0.002884898 -0.001689072 -0.003708933 0.002691946 0.000377766 -0.001523370 -0.002615533 0.005609859 -0.001224656 -0.005645026 0.000514432 0.007447831 0.003334978 -0.005288370 0.001627323 0.001655112 0.006897099 -0.000213424 -0.005829138 -0.004482436 0.003343119 -0.007437541 -0.002010180 -0.002963207 0.004186753 -0.004299676 -0.000904880 0.003630756 0.001108867 -0.007498195 0.008688429 0.005124571 0.000516772 -0.001897119 0.006856078 0.000750990 -0.011284714 -0.013564997 0.003539170 0.001053798 0.002389011 -0.004487113 0.000850225 -0.000270729 -0.002592094 -0.000049859 0.001701387 0.003711462 0.005128412 0.004356007 -0.006535896 -0.002487940 -0.001744691 -0.025018638 0.003776130 0.004856125 -0.005887107 -0.000585701 0.002407945 -0.004473602 -0.000241167 -0.002224769 0.005364786 0.000063844 -0.001023627 -0.003294396 0.000347308 -0.000148386 -0.003911962 -0.000271982 -0.002545587 0.002766753 0.005261434 0.000225747 0.001062632 0.000815650 -0.002856156 0.001196002 0.001298752 0.000333117 -0.003417853 -0.002175377 -0.000093952 0.003557511 -0.000622799 0.000223817 0.000043101 -0.002617495 0.000187145 -0.003412952 -0.002179128 -0.001081416 0.000809849 -0.000063526 -0.000878339 0.000392195 -0.002476255 0.000253077 0.001105763 -0.003399695 0.006228668 -0.001840627 0.002115043 0.001266286 -0.002897422 -0.003234292 -0.004920404 -0.003827645 -0.001350576 -0.000484344 0.007180693 -0.000296235 -0.001630891 0.000952487 0.000182611 -0.000191356 -0.000628079 0.008559231 -0.003510313 0.000577896 0.000051105 0.005291615 -0.001631126 0.004484531 0.000395428 -0.002429627 -0.001543969 -0.004014929 -0.003385859 -0.001506427 -0.001955321 0.001884865 0.003300170 0.004652862 0.002677486 0.000751738 -0.003934979 0.000736171 0.000099284 -0.001702838 0.001431937 -0.008593903 0.000058712 0.000735940 0.000746654 0.000951587 0.000052343 0.000622269 0.002639590 0.003871810 0.000279882 -0.000190763 0.007379095 -0.002252503 0.001177687 -0.001684998 -0.006969607 0.003461906 -0.003314598 0.007949170 -0.014691228 0.002378508 0.000052973 0.016315236 0.000026186 0.027781289 0.005511469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.83862506151 -1331.83863673512 -0.000011673619 -1331.83863673680 -0.000000001673 -1331.83863678955 -0.000000052748 -1331.83863679240 -0.000000002850 -1331.83863679273 -0.000000000330 -1331.83863679278 -0.000000000056 -1331.83863679286 -0.000000000078 -1331.83863679 8 1.325629393926e+03 -7.869951554800e+03 2.834814579580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329710 IEndB= 329710 NGot= 402653184 MDV= 402442835 LenX= 402442835 LenY= 402339994 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 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 V -88.071870 -18.750481 -9.942077 -9.924757 -9.910441 -9.907382 -9.900245 -9.897024 -9.892704 -9.891349 -9.891250 -9.890839 -9.889090 -9.888737 -9.887692 -9.887252 -9.885487 -9.884610 -9.884209 -9.883469 -9.883241 -9.883208 -9.878561 -9.877830 -7.673748 -5.696960 -5.692360 -5.682352 -0.917108 -0.783651 -0.766603 -0.738601 -0.716533 -0.707763 -0.684445 -0.677502 -0.665285 -0.647828 -0.634781 -0.613638 -0.607234 -0.599032 -0.590631 -0.564290 -0.543277 -0.536367 -0.521520 -0.497208 -0.497029 -0.478601 -0.469473 -0.452976 -0.435213 -0.426156 -0.421586 -0.418782 -0.409257 -0.403756 -0.396340 -0.386867 -0.381339 -0.374123 -0.371855 -0.368497 -0.360402 -0.356739 -0.353327 -0.349532 -0.346597 -0.340033 -0.332913 -0.329377 -0.327175 -0.324037 -0.315069 -0.314279 -0.311827 -0.306862 -0.301988 -0.299818 -0.292291 -0.287104 -0.282758 -0.278294 -0.274939 -0.270119 -0.265782 -0.262344 -0.259871 -0.258168 -0.253245 -0.237408 -0.229293 -0.213932 -0.196391 -0.195848 -0.008705 0.008770 0.019033 0.046979 0.065819 0.076030 0.080771 0.084383 0.086695 0.098329 0.100303 0.103518 0.107095 0.109361 0.117191 0.118596 0.119827 0.126266 0.126919 0.132357 0.132902 0.136741 0.138340 0.139790 0.144892 0.147983 0.150131 0.154825 0.156942 0.159295 0.161705 0.164485 0.172144 0.172354 0.179256 0.180834 0.181165 0.188123 0.191594 0.197742 0.198990 0.203203 0.205797 0.209778 0.213177 0.216625 0.219855 0.220166 0.224824 0.234074 0.239482 0.243306 0.245087 0.251145 0.254934 0.257873 0.267117 0.269700 0.273571 0.275034 0.279192 0.291963 0.294894 0.300760 0.307507 0.312686 0.314652 0.319631 0.323191 0.328542 0.334384 0.339819 0.344991 0.351818 0.354895 0.356700 0.362335 0.372614 0.374056 0.379287 0.389214 0.399213 0.402223 0.407980 0.417851 0.421946 0.424875 0.430115 0.433534 0.437496 0.440447 0.451464 0.454406 0.459846 0.462571 0.467392 0.478980 0.485079 0.496029 0.503394 0.506515 0.509259 0.517524 0.521676 0.531330 0.533647 0.537522 0.543997 0.550399 0.562705 0.564871 0.581448 0.585934 0.588483 0.592803 0.601113 0.612265 0.615973 0.627927 0.635505 0.652301 0.663766 0.685567 0.699970 0.709152 0.729887 0.743809 0.756496 0.762376 0.783498 0.803106 0.809614 0.818602 0.858055 0.867251 0.884402 0.890316 0.904734 0.907470 0.910626 0.922641 0.938972 0.950131 0.956649 0.973570 0.976194 0.979964 1.002930 1.011384 1.016327 1.029129 1.033951 1.039213 1.043153 1.061215 1.073494 1.083014 1.092193 1.101085 1.107845 1.115099 1.120910 1.127851 1.135590 1.139129 1.148315 1.151936 1.173464 1.175922 1.180950 1.193776 1.197146 1.199564 1.214407 1.219801 1.236706 1.249602 1.263681 1.273314 1.290455 1.298433 1.326318 1.334946 1.339522 1.372966 1.385565 1.419758 1.452096 1.469891 1.479756 1.485655 1.515518 1.586372 1.648915 1.670895 1.773129 5.139443 5.161468 5.171712 7.361211 22.414796 22.502894 22.543893 22.564087 22.608917 22.617932 22.622667 22.632092 22.645979 22.659607 22.664419 22.667027 22.682395 22.697994 22.702922 22.715065 22.725937 22.740725 22.769511 22.778246 22.787241 22.809099 41.539659 191.587037 121.096261 29.118256 15.960521 15.957464 15.958481 15.958672 15.958554 15.955036 15.957803 15.955366 15.956806 15.957696 15.956378 15.956978 15.954901 15.956241 15.957743 15.956590 15.956355 15.956904 15.956233 15.957027 15.955684 15.955680 18.391341 17.451708 17.459033 17.473030 2.521231 1.274950 1.332310 1.415624 1.443905 1.378364 1.415711 1.623425 1.681542 1.478573 1.430444 1.442468 1.382236 1.363884 1.653182 1.455062 1.373707 1.427064 1.383674 1.371216 1.369580 1.209259 1.120750 1.374267 1.188727 1.167233 0.992027 0.982134 1.077811 1.076839 1.002015 1.076700 1.136599 1.105488 1.053691 1.277271 1.118676 1.168530 1.124584 1.091844 1.109551 1.176381 1.118208 1.140742 1.213646 1.167557 1.327709 1.301754 1.292805 1.317769 1.317815 1.306592 1.324890 1.220160 1.404461 1.509564 1.370471 1.353985 1.475498 1.396986 1.464548 1.237019 1.340263 1.535923 1.513015 2.094025 1.795212 1.382812 1.430567 1.618403 1.800939 1.426649 1.110601 1.136079 1.147975 1.108683 1.100104 1.169211 1.020236 1.137089 1.176616 1.150731 1.083745 1.117917 1.155986 1.065766 1.070990 1.218022 1.156638 1.112709 1.186060 1.228011 1.302123 1.420321 1.091003 1.550006 1.324119 1.400855 1.185027 1.232271 1.243844 1.211606 1.349873 1.300731 1.253917 1.282006 1.257170 1.383293 1.357027 1.401536 1.257460 1.398553 1.325810 1.385482 1.318622 1.297535 1.426245 1.355393 1.324229 1.501190 1.457422 1.515782 1.620792 1.495669 1.559620 1.470674 1.604161 1.331427 1.556152 1.379456 1.698000 1.467889 1.435884 1.661041 1.481996 1.701142 1.641812 1.612139 1.549346 1.476201 1.770396 1.706557 1.842948 1.730303 1.636524 1.825580 1.977145 1.817320 2.078329 2.051740 2.220865 2.084938 2.057517 2.259163 1.999549 2.602915 2.286299 1.997279 2.121879 1.904175 2.126458 2.490515 2.404006 1.984457 2.199175 2.342663 2.114499 2.287805 1.969943 2.013803 2.031763 2.300425 2.044038 2.161665 2.243664 2.195557 2.231073 2.003539 2.343180 2.010459 2.223397 1.969508 2.207510 2.537967 2.046913 2.085856 2.243446 2.297908 2.314743 1.960399 1.897194 2.127210 2.095401 2.248077 2.156489 2.204929 2.149622 2.301639 2.362791 2.505213 2.400610 2.265853 2.797832 3.002467 2.637925 2.821696 2.721616 2.734435 2.836041 3.026176 2.904576 2.975217 2.976240 2.882628 2.825657 2.998923 3.001605 2.967403 3.002284 2.977490 3.029653 2.929065 2.801562 2.742688 2.845760 2.749347 2.871206 2.816143 2.667910 2.784901 2.791475 2.798690 2.744516 2.818047 2.716059 2.757013 2.792704 2.682062 2.731676 2.795334 2.725818 2.785659 2.788973 2.718437 2.778352 2.769476 2.759096 2.809770 2.808272 2.774009 2.915288 2.825349 2.929331 2.963077 2.886209 2.997469 3.247306 3.061125 3.103859 3.038737 3.245443 3.369142 3.263210 4.771521 13.852638 13.879113 13.884109 29.677958 57.416144 57.416695 57.412551 57.409920 57.408623 57.407560 57.408049 57.398260 57.398670 57.401149 57.390614 57.399102 57.388606 57.396312 57.387959 57.398473 57.376293 57.398933 57.394811 57.396977 57.394795 57.403892 105.847127 495.106773 1.325629393926D+03 PT8650.300S Thu Nov 2 01:17:25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|59 H 1S|2S|60 H 1S|2S 0.74099 1.22745 0.97624 1.00978 1.06465 0.86541 1.81178 1.79370 1.79292 0.20952 0.21123 0.21220 0.86347 0.64867 0.62549 1.02256 0.49556 0.44137 1.13230 0.85949 0.94211 0.90942 1.00520 1.13263 1.32308 0.26103 0.35938 0.51294 1.17435 0.81383 0.71739 0.53597 0.85932 0.86755 0.85175 -0.05279 -0.01169 -0.18455 1.17433 0.81388 0.71585 0.62474 0.87487 0.85425 0.88802 0.04883 0.04360 0.12731 1.17428 0.81390 0.71639 0.61022 0.87197 0.86145 0.89667 0.05898 0.04584 0.12003 1.17434 0.81395 0.71611 0.61348 0.85904 0.86400 0.88811 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0.81416 0.72140 0.73395 0.93105 0.92564 0.87184 0.25828 0.24997 0.16037 1.17423 0.81406 0.72044 0.69693 0.88484 0.90440 0.90465 0.17258 0.19887 0.21671 1.17425 0.81414 0.72175 0.64193 0.87538 0.87590 0.92575 0.09311 0.13066 0.22005 1.17446 0.81408 0.74598 0.53071 0.71756 0.90867 0.91636 0.00018 0.08884 0.16859 1.17430 0.81412 0.71033 0.82905 0.91151 0.94699 0.80280 0.20536 0.31470 0.09791 1.17421 0.81425 0.72324 0.69571 0.92807 0.87647 0.91906 0.22682 0.14768 0.21838 0.51396 0.26284 0.51734 0.23371 0.51351 0.26880 0.51220 0.24113 0.51618 0.27434 0.51932 0.27984 0.51909 0.27038 0.51886 0.24813 0.51736 0.27290 0.51765 0.26400 0.51921 0.27026 0.51715 0.25664 0.51419 0.26896 0.51164 0.27029 0.51743 0.26054 0.51799 0.24319 0.51739 0.24889 0.51244 0.26071 0.51514 0.27264 0.51693 0.26246 0.52195 0.25957 0.51710 0.25966 0.51668 0.25331 0.51583 0.25467 0.51565 0.27641 0.50816 0.25943 0.51158 0.27030 0.51284 0.26318 0.51847 0.26849 0.51140 0.21617 0.50990 0.19954 0.51445 0.28215 0.51629 0.25681 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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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 59 H 1S 2S 60 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|59 H 1S|2S|60 H 1S|2S 0.74102 1.22739 0.97697 1.00965 1.06825 0.88251 1.81151 1.79253 1.79221 0.20978 0.21160 0.21264 0.85668 0.62922 0.61104 1.02647 0.50026 0.49119 1.13237 0.85943 0.94589 0.92404 0.98970 1.10530 1.33703 0.28301 0.34501 0.52333 1.17438 0.81383 0.71633 0.55719 0.85417 0.86399 0.84594 -0.04902 -0.02523 -0.16255 1.17434 0.81389 0.71654 0.62228 0.86909 0.85204 0.89136 0.04021 0.04134 0.11319 1.17430 0.81391 0.71621 0.61367 0.86678 0.85792 0.89821 0.05886 0.04075 0.15073 1.17435 0.81396 0.71618 0.62757 0.85277 0.85943 0.89200 -0.00060 0.03546 0.11098 1.17437 0.81394 0.71799 0.62207 0.85284 0.84272 0.90446 -0.01187 0.00608 0.15168 1.17430 0.81406 0.71873 0.67658 0.86496 0.89240 0.89947 0.09523 0.16851 0.22637 1.17437 0.81373 0.71334 0.64139 0.86332 0.85702 0.84811 -0.03190 -0.05723 -0.08714 1.17428 0.81414 0.71861 0.65396 0.84922 0.89657 0.91402 0.08759 0.18015 0.27249 1.17426 0.81408 0.71582 0.67951 0.86298 0.88661 0.91490 0.09501 0.18859 0.21452 1.17431 0.81416 0.71911 0.65173 0.87338 0.86153 0.91193 0.15288 0.11922 0.22540 1.17425 0.81413 0.72157 0.67533 0.87463 0.89795 0.90587 0.06496 0.17038 0.19900 1.17422 0.81421 0.71874 0.75082 0.92184 0.91640 0.87604 0.26273 0.25562 0.16812 1.17435 0.81404 0.72287 0.57549 0.85562 0.85787 0.89132 0.03784 0.01602 0.15431 1.17443 0.81388 0.74854 0.40783 0.88158 0.90927 0.76932 -0.14712 -0.22439 0.17466 1.17431 0.81410 0.71992 0.66424 0.86308 0.89461 0.89491 0.08532 0.19836 0.20718 1.17441 0.81398 0.74183 0.60208 0.89721 0.92242 0.77443 0.15312 0.13287 0.27747 1.17424 0.81419 0.72083 0.74305 0.92447 0.91602 0.86637 0.26197 0.24570 0.16599 1.17426 0.81408 0.72040 0.69522 0.87598 0.90398 0.90126 0.17576 0.19758 0.21305 1.17426 0.81416 0.72233 0.64119 0.86820 0.87620 0.92770 0.08985 0.12210 0.21602 1.17448 0.81409 0.74336 0.53559 0.70126 0.90571 0.92136 -0.01539 0.09109 0.17735 1.17440 0.81410 0.71285 0.82954 0.91142 0.94459 0.75913 0.21584 0.31288 0.11469 1.17425 0.81429 0.72271 0.70814 0.91907 0.86753 0.91926 0.21634 0.14648 0.24257 0.51583 0.27475 0.51831 0.23879 0.51445 0.29428 0.51376 0.24032 0.51358 0.28695 0.51848 0.27070 0.51722 0.27161 0.51644 0.25547 0.51791 0.25881 0.51693 0.27164 0.51603 0.27702 0.51636 0.26144 0.51362 0.26635 0.51034 0.27575 0.51272 0.27348 0.51427 0.25593 0.51343 0.25767 0.51482 0.26809 0.51390 0.27942 0.51647 0.26819 0.51646 0.27655 0.51290 0.26304 0.51375 0.26067 0.51238 0.26253 0.51455 0.28247 0.50935 0.26402 0.51251 0.27112 0.51286 0.26455 0.51685 0.28559 0.51181 0.21803 0.51385 0.18935 0.50971 0.27225 0.51423 0.26511 0.51088 0.28054 0.49090 0.17888 0.49478 0.40658 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 60 S 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 H H -0.050950 -0.445097 0.410962 -0.134287 -0.191338 -0.082123 -0.074268 -0.530605 0.265005 -0.561029 -0.546280 -0.503654 -0.498065 -0.858744 -0.099738 0.492009 -0.516025 -0.489817 -0.832815 -0.671562 -0.451991 -0.048917 -0.789438 -0.730638 0.209416 0.242901 0.191269 0.245914 0.199463 0.210816 0.211170 0.228091 0.223281 0.211424 0.206948 0.222197 0.220029 0.213913 0.213802 0.229796 0.228904 0.217091 0.206681 0.215340 0.206982 0.224067 0.225573 0.225091 0.202984 0.226638 0.216368 0.222585 0.197559 0.270162 0.296798 0.218040 0.220668 0.208586 0.330221 0.098638 0.00000 -3.90232142e-01 -1.49026290e-01 -4.62009833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9919 -0.3788 -1.1743 1.5831 -172.7853 -152.6027 -159.9649 -16.6530 12.2000 0.5418 -11.0010 9.1816 1.8194 -16.6530 12.2000 0.5418 115.0269 -23.6521 -43.4400 48.0901 -52.2604 -67.1676 78.5685 -1.0040 -6.2476 -25.0663 -15121.2999 -1794.3681 -1153.0111 -881.3427 814.7735 62.3346 -18.1567 347.1298 11.1888 -2533.8694 -2666.2215 -480.3863 24.5754 83.2535 -11.1009 0 -1331.8386368 3.729E-9 1.514E-5 -8.1789679,6.826289,1.3526789,-12.3811138,9.0703984,0.4028086 C01 [X(C22H36O1S1)] -0.3902321 -0.1490263 -0.4620098 @ 0.000008135 0.000011842 -0.000048760 0.000019844 -0.000004109 0.000003698 -0.000007265 -0.000005234 0.000015620 0.000005747 0.000013438 -0.000028440 0.000017345 -0.000004244 0.000026424 0.000016414 0.000009822 -0.000018451 -0.000028092 0.000026873 -0.000016924 -0.000018525 -0.000003853 0.000013232 -0.000020958 0.000015890 -0.000024034 0.000001549 -0.000017471 0.000028468 0.000007164 -0.000014135 0.000013105 -0.000006868 -0.000008966 -0.000011116 -0.000000921 -0.000017646 -0.000034543 -0.000003407 0.000012591 0.000002879 0.000050506 0.000047424 0.000033221 -0.000000076 0.000007779 0.000016714 0.000036511 -0.000012109 0.000005138 -0.000020431 -0.000032037 0.000010245 -0.000012881 -0.000025116 0.000017839 0.000014061 -0.000002673 -0.000023625 -0.000016841 -0.000002479 0.000001799 -0.000019474 -0.000008050 -0.000022335 -0.000030927 -0.000015184 0.000067632 -0.000008976 -0.000002515 -0.000006778 0.000000924 -0.000006001 0.000010170 -0.000006498 0.000005199 0.000001694 -0.000015245 -0.000013560 0.000009465 0.000001796 0.000009600 0.000012410 0.000003227 -0.000002342 0.000002299 0.000002981 -0.000007053 0.000011519 -0.000000485 0.000013126 -0.000022906 -0.000014370 0.000008672 -0.000009419 -0.000018478 -0.000001542 -0.000002259 -0.000002669 -0.000002460 -0.000003641 -0.000011105 -0.000000940 -0.000007164 0.000009900 -0.000004646 -0.000016443 -0.000000103 0.000006077 -0.000001447 -0.000003607 0.000006714 -0.000005055 0.000006419 -0.000009511 0.000002221 0.000001645 0.000006631 0.000002248 -0.000002089 0.000018036 -0.000000690 -0.000002292 0.000007069 -0.000027757 -0.000002807 -0.000005431 0.000006889 0.000003475 -0.000008462 -0.000001747 -0.000001145 0.000006486 -0.000026710 0.000018687 -0.000002406 0.000001845 0.000006919 0.000009033 -0.000009580 0.000013107 0.000017638 0.000005499 0.000004939 0.000002972 -0.000008668 -0.000003620 0.000006499 0.000005673 0.000002706 -0.000005139 0.000002380 -0.000000456 -0.000005134 0.000005482 -0.000000891 -0.000006061 0.000000721 0.000011842 -0.000002664 0.000004007 0.000000265 0.000022975 -0.000012230 -0.000007070 -0.000007730 0.000008547 -0.000007048 -0.000001004 0.000019012 0.000005347 0.000003883 0.000015433 0.000013589 -0.000022090 -0.000006521 0.000010577 -0.000006276 0.000013716 312.2997999999998 AuxInfo=1/0/N:24,19,14,18,13,12,10,21,11,17,8,20,23,15,16,22,5,7,4,6,9,3,2,1/CRV:4.3,15.3/rA:60SOCCCCCCCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s7;s9;s9;s13s16;s9;s16;s17;s2s20s21;s1s15;s15;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s24;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000195185 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C22H36OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2997999999998 0 1 AuxInfo=1/0/N:24,19,14,18,13,12,10,21,11,17,8,20,23,15,16,22,5,7,4,6,9,3,2,1/CRV:4.3,15.3/rA:60SOCCCCCCCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s7;s9;s9;s13s16;s9;s16;s17;s2s20s21;s1s15;s15;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s24;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24792.inp" -scrdir="/scratch/" chk=000195185-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 000195185 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 32 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 1 1 31.9720718 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 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 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 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| 0.000162 0.000048 0.032514 0.006813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.406051e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2377.6689842122 320 732 320 96 96 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 60 60 60 1.00e+00 60 T C22H36OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2997999999998 AuxInfo=1/0/N:24,19,14,18,13,12,10,21,11,17,8,20,23,15,16,22,5,7,4,6,9,3,2,1/CRV:4.3,15.3/rA:60SOCCCCCCCCCCCCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s4;s6s8;s7s10;s5;s3;s7;s9;s9;s13s16;s9;s16;s17;s2s20s21;s1s15;s15;s4;s5;s6;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s24;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5764156 0.0905575 0.0868562 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= 24310 NPrTT= 118952 LenC2= 20809 LenP2D= 64164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.24D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 295 295 295 295 295 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1331.29335692074 -1331.43791121897 -0.144554298227 -1331.82510551844 -0.387194299473 -1331.82767594378 -0.002570425335 -1331.83789646656 -0.010220522784 -1331.83833094255 -0.000434475992 -1331.83840621775 -0.000075275196 -1331.83842098814 -0.000014770395 -1331.83852944335 -0.000108455211 -1331.83856128582 -0.000031842461 -1331.83856097553 0.000000310289 -1331.83856143247 -0.000000456947 -1331.83856144126 -0.000000008790 -1331.83856144290 -0.000000001638 -1331.83856144298 -0.000000000077 -1331.83856144302 -0.000000000044 -1331.83856144 16 1.325629738870e+03 -7.869952025971e+03 2.834814741447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330250 IEndB= 330250 NGot= 939524096 MDV= 939313207 LenX= 939313207 LenY= 939210366 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523172 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 2.60D+02 6.26D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 2.44D+01 1.84D+00. 180 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 6.55D-02 3.67D-02. 180 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.75D-05 2.67D-04. 104 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.22D-09 2.00D-06. 29 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 7.26D-14 3.52D-08. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 1.46D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 859 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.348 -2.883 233.208 1.999 -2.673 199.246 401.921 -17.701 418.647 11.088 -8.563 382.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11537S Thu Nov 2 02:11:05 2017 -88.07185 -18.75049 -9.94208 -9.92475 -9.91044 -9.90738 -9.90024 -9.89703 -9.89271 -9.89135 -9.89125 -9.89083 -9.88909 -9.88874 -9.88770 -9.88725 -9.88549 -9.88461 -9.88421 -9.88347 -9.88325 -9.88321 -9.87856 -9.87783 -7.67373 -5.69694 -5.69234 -5.68233 -0.91711 -0.78365 -0.76660 -0.73860 -0.71653 -0.70777 -0.68445 -0.67750 -0.66528 -0.64783 -0.63478 -0.61364 -0.60723 -0.59903 -0.59063 -0.56429 -0.54328 -0.53637 -0.52152 -0.49721 -0.49703 -0.47860 -0.46947 -0.45298 -0.43521 -0.42616 -0.42158 -0.41878 -0.40926 -0.40376 -0.39634 -0.38687 -0.38134 -0.37412 -0.37186 -0.36849 -0.36040 -0.35674 -0.35333 -0.34953 -0.34660 -0.34003 -0.33291 -0.32938 -0.32718 -0.32404 -0.31507 -0.31428 -0.31183 -0.30686 -0.30199 -0.29982 -0.29229 -0.28711 -0.28276 -0.27829 -0.27494 -0.27012 -0.26578 -0.26234 -0.25987 -0.25817 -0.25325 -0.23741 -0.22930 -0.21394 -0.19638 -0.19585 -0.00871 0.00878 0.01904 0.04698 0.06582 0.07603 0.08077 0.08438 0.08670 0.09833 0.10030 0.10352 0.10710 0.10936 0.11719 0.11859 0.11983 0.12626 0.12692 0.13236 0.13290 0.13674 0.13833 0.13979 0.14489 0.14798 0.15013 0.15482 0.15695 0.15930 0.16171 0.16448 0.17214 0.17235 0.17926 0.18083 0.18117 0.18812 0.19160 0.19774 0.19899 0.20320 0.20580 0.20978 0.21318 0.21662 0.21986 0.22017 0.22482 0.23408 0.23948 0.24330 0.24509 0.25115 0.25493 0.25787 0.26712 0.26970 0.27357 0.27503 0.27919 0.29196 0.29490 0.30076 0.30751 0.31269 0.31465 0.31963 0.32319 0.32854 0.33438 0.33982 0.34499 0.35182 0.35490 0.35670 0.36233 0.37262 0.37406 0.37929 0.38921 0.39921 0.40222 0.40798 0.41785 0.42195 0.42488 0.43012 0.43353 0.43750 0.44045 0.45144 0.45440 0.45985 0.46257 0.46739 0.47899 0.48509 0.49603 0.50339 0.50650 0.50926 0.51751 0.52169 0.53133 0.53365 0.53752 0.54400 0.55040 0.56271 0.56488 0.58143 0.58594 0.58848 0.59281 0.60114 0.61227 0.61599 0.62791 0.63552 0.65231 0.66378 0.68558 0.69998 0.70916 0.72991 0.74380 0.75652 0.76239 0.78351 0.80312 0.80961 0.81859 0.85805 0.86726 0.88440 0.89032 0.90474 0.90747 0.91064 0.92264 0.93898 0.95013 0.95665 0.97357 0.97620 0.97996 1.00293 1.01138 1.01633 1.02913 1.03395 1.03921 1.04315 1.06121 1.07349 1.08302 1.09220 1.10109 1.10784 1.11510 1.12092 1.12785 1.13559 1.13913 1.14831 1.15194 1.17347 1.17592 1.18095 1.19378 1.19714 1.19956 1.21441 1.21981 1.23671 1.24960 1.26368 1.27331 1.29046 1.29843 1.32631 1.33494 1.33952 1.37296 1.38556 1.41975 1.45210 1.46989 1.47976 1.48565 1.51551 1.58637 1.64892 1.67090 1.77313 5.13946 5.16149 5.17173 7.36123 22.41479 22.50290 22.54389 22.56409 22.60892 22.61793 22.62267 22.63210 22.64598 22.65961 22.66442 22.66703 22.68240 22.69800 22.70292 22.71506 22.72594 22.74073 22.76951 22.77825 22.78724 22.80910 41.53965 191.58706 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 60 S 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 H H -0.050896 -0.445096 0.410921 -0.133963 -0.191379 -0.082252 -0.074171 -0.530511 0.265061 -0.561085 -0.546332 -0.503718 -0.498010 -0.858826 -0.099588 0.491934 -0.516140 -0.489704 -0.832829 -0.671451 -0.451965 -0.048993 -0.789531 -0.730659 0.209351 0.242854 0.191282 0.245866 0.199449 0.210809 0.211159 0.228082 0.223316 0.211426 0.206953 0.222191 0.220018 0.213908 0.213805 0.229788 0.228899 0.217094 0.206696 0.215372 0.206980 0.224045 0.225552 0.225097 0.202964 0.226620 0.216364 0.222584 0.197589 0.270162 0.296796 0.218028 0.220667 0.208582 0.330222 0.098613 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 S O C C C C C C C C C C C C C C C C C C C C C C 0.047717 -0.114874 0.410921 0.075388 0.051474 0.109030 0.171695 -0.120254 0.265061 -0.121843 -0.111590 -0.074573 -0.064084 -0.186334 0.117506 0.491934 -0.094072 -0.282724 -0.158134 -0.241867 -0.013017 0.148596 -0.222573 -0.083382 0.00000 -3.69300911e-01 1.64980404e-01 4.73326404e-01 3.03347826e+02 -2.88300044e+00 2.33208317e+02 1.99917495e+00 -2.67317012e+00 1.99245986e+02 -18.9914 -9.6461 -8.4074 0.0006 0.0009 0.0014 23.9095 32.3158 51.6060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7310 32.0433 51.5901 59.5750 80.6567 98.7392 105.3080 137.0005 166.5797 171.3970 178.3863 189.7748 203.0599 210.1045 214.2064 236.6545 238.3004 238.8365 254.7427 264.4826 279.4068 289.8299 294.6605 308.8280 314.4074 328.7652 335.1381 362.9287 380.2281 402.7020 416.2843 441.4836 448.0314 451.7997 469.0543 478.1653 499.9936 527.2804 543.4839 583.8606 593.4087 606.0230 623.8226 644.8255 689.8587 710.6275 728.1262 764.2624 796.0685 802.2576 818.3422 830.6532 838.6004 843.6109 864.8449 884.4716 890.1321 908.6514 925.3179 926.4680 935.1717 947.9072 958.9550 964.5898 981.7824 991.0544 999.0655 1006.6515 1016.8215 1021.3825 1025.5282 1031.0425 1043.1834 1048.2465 1075.0561 1077.4838 1086.1877 1097.7349 1098.5338 1112.6446 1124.4238 1131.1349 1135.7008 1141.2000 1149.6678 1152.5302 1166.8544 1180.0558 1189.1401 1195.2524 1200.9392 1212.8323 1218.2990 1229.0940 1240.2049 1250.4050 1251.8955 1257.5423 1261.9447 1271.5639 1272.9059 1283.1198 1284.6106 1290.1659 1295.9527 1303.3216 1315.8921 1320.9580 1322.7593 1326.0936 1328.6015 1336.0583 1337.3025 1342.5771 1347.0796 1354.3752 1358.0070 1369.2361 1383.3076 1387.4381 1389.2749 1404.6144 1440.2619 1456.5986 1457.7311 1458.8655 1461.1510 1463.2475 1469.8496 1472.9063 1477.4530 1479.0314 1480.4524 1487.0810 1487.9696 1491.3325 1495.2243 1682.3068 2440.0816 2902.1191 2920.0894 2925.0248 2932.0327 2933.0616 2956.4399 2957.9644 2960.5123 2964.0258 2968.5657 2972.7049 2974.0087 2977.7645 2980.8269 2985.7511 2990.8387 2996.4879 2998.8987 3015.0773 3026.1968 3027.9221 3032.9042 3033.5200 3041.4416 3056.9147 3057.4374 3061.5389 3062.8964 3072.3032 3075.2252 3078.5806 3079.5484 3087.3377 3099.9099 3551.4080 5.8766 4.1595 3.3724 5.4570 3.7881 3.7373 3.1129 1.8489 2.3139 2.1151 1.5185 1.4697 2.2927 1.6687 2.2897 2.5023 1.8325 1.2652 2.0775 2.4464 2.3395 2.3192 2.4898 1.3086 2.3326 2.4697 2.5853 2.2512 2.7478 3.5664 3.1639 3.2204 2.2154 2.7547 2.8849 3.6625 2.8837 2.8106 3.1252 3.6700 3.1386 3.3871 3.8097 2.5732 2.8246 2.0518 2.5010 1.3396 1.7652 1.9441 1.8432 1.7333 1.9930 2.0523 2.0314 1.8099 1.8829 1.8817 1.7133 1.5035 1.9040 1.7231 1.8049 2.0968 2.6174 2.2531 2.8551 1.8979 2.1474 2.1457 2.1477 1.8549 2.0466 1.8414 2.3510 2.3764 1.6021 1.9342 1.7976 1.6948 1.5479 2.0339 1.9438 1.5516 1.9761 1.9145 2.0628 1.5659 2.6360 1.8573 1.3909 1.4324 1.6466 1.4868 1.2513 1.3356 1.4182 1.3732 1.3467 1.4785 1.3749 1.3154 1.3218 1.3302 1.3664 1.4852 1.3231 1.4025 1.4080 1.6064 1.3911 1.3710 1.3624 1.3978 1.5729 1.3892 1.6020 1.4838 1.2440 1.2088 1.2339 1.6207 1.0837 1.0863 1.0801 1.0804 1.0762 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