Gaussian 09 GINC-KIMIK2024 CBGUSER 000147437 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2701999999998 0 1 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,9,11,10,12,23,25,24,26,5,7,6,8,21,22,3,4,1,2/E:(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)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54NNC3C3C3C3C3C3CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s4;s1;s2;s1;s2;s5;s6;s7;s8;s9s13;s10s14;s11s15;s12s16;;s21;s5s21;s6s22;s7s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17753.inp" -scrdir="/scratch/" chk=000147437.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000147437 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 14 14 12 12 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 14.0030740 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 25 26 3 9 11 4 10 12 5 7 6 8 13 23 14 24 15 25 16 26 17 27 28 18 29 30 19 31 32 20 33 34 17 35 36 18 37 38 19 39 40 20 41 42 43 44 45 46 47 48 49 50 22 23 25 24 26 51 52 53 54 1.3973 1.4599 1.4601 1.3974 1.4599 1.4599 1.414 1.4141 1.414 1.4141 1.5093 1.4032 1.5092 1.4033 1.5091 1.4032 1.5092 1.4031 1.5223 1.0962 1.0971 1.5222 1.0962 1.0971 1.5224 1.0971 1.0962 1.5224 1.0972 1.0962 1.5239 1.0963 1.0968 1.524 1.0963 1.0968 1.5239 1.0968 1.0964 1.5239 1.0968 1.0962 1.0978 1.0955 1.0979 1.0955 1.0955 1.0979 1.0955 1.0979 1.4467 1.3906 1.3906 1.3905 1.3905 1.0876 1.0876 1.0876 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 4 4 10 1 1 5 2 2 6 3 3 13 4 4 14 3 3 15 4 4 16 1 1 1 17 17 27 2 2 2 18 18 29 1 1 1 19 19 31 2 2 2 20 20 33 5 5 5 17 17 35 6 6 6 18 18 37 7 7 7 19 19 39 8 8 8 20 20 41 9 9 9 13 13 43 10 10 10 14 14 45 11 11 11 15 15 47 12 12 12 16 16 49 22 22 23 21 21 24 5 5 21 6 6 22 7 7 21 8 8 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 11 11 10 12 12 5 7 7 6 8 8 13 23 23 14 24 24 15 25 25 16 26 26 17 27 28 27 28 28 18 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 15 47 48 47 48 48 16 49 50 49 50 50 23 25 25 24 26 26 21 51 51 22 52 52 21 53 53 22 54 54 119.2342 119.2193 118.1341 119.2262 119.2236 118.1414 120.9209 120.9229 118.1296 120.9199 120.9219 118.1313 120.7374 120.5072 118.7175 120.7456 120.4983 118.718 120.7473 120.5085 118.7072 120.7415 120.5102 118.7112 110.5042 110.0406 109.6182 108.9028 110.4502 107.2655 110.5134 110.0409 109.6137 108.9017 110.4507 107.2606 110.4966 109.6144 110.0393 110.4624 108.9077 107.2613 110.502 109.6114 110.0459 110.4532 108.9003 107.269 111.2538 110.2879 108.4852 108.9159 109.9226 107.9149 111.2478 110.2852 108.485 108.9186 109.932 107.9119 111.2532 108.4798 110.3157 109.9285 108.8944 107.9088 111.2567 108.4756 110.3196 109.9257 108.8961 107.9065 109.8829 109.6182 110.3379 109.7574 109.9343 107.2703 109.8836 109.6139 110.3405 109.756 109.9319 107.2752 109.8817 110.3376 109.6147 109.9355 109.7613 107.2704 109.8846 110.3366 109.6097 109.9342 109.7633 107.2727 120.0903 120.112 119.7977 120.0868 120.1089 119.8043 120.5059 117.6297 121.8344 120.5063 117.6242 121.8399 120.5026 117.6445 121.8246 120.5006 117.6479 121.8228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 3 3 3 11 11 11 3 3 3 9 9 9 10 10 12 12 4 4 4 12 12 12 4 4 4 10 10 10 1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 3 23 23 23 3 3 13 13 4 4 4 24 24 24 4 4 14 14 3 3 3 25 25 25 3 3 15 15 4 4 4 26 26 26 4 4 16 16 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 23 23 25 25 22 22 25 25 22 22 23 23 21 21 26 26 21 21 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 3 3 3 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 13 13 13 13 13 13 23 23 23 23 14 14 14 14 14 14 24 24 24 24 15 15 15 15 15 15 25 25 25 25 16 16 16 16 16 16 26 26 26 26 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 5 7 5 7 17 27 28 17 27 28 19 31 32 19 31 32 6 8 6 8 18 29 30 18 29 30 20 33 34 20 33 34 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 17 35 36 17 35 36 21 51 21 51 18 37 38 18 37 38 22 52 22 52 19 39 40 19 39 40 21 53 21 53 20 41 42 20 41 42 22 54 22 54 13 43 44 13 43 44 13 43 44 14 45 46 14 45 46 14 45 46 15 47 48 15 47 48 15 47 48 16 49 50 16 49 50 16 49 50 9 43 44 9 43 44 9 43 44 10 45 46 10 45 46 10 45 46 11 47 48 11 47 48 11 47 48 12 49 50 12 49 50 12 49 50 24 26 24 26 5 51 5 51 7 53 7 53 6 52 6 52 8 54 8 54 11.5628 -170.349 170.3396 -11.5722 -40.5968 -160.9004 81.3622 160.3973 40.0936 -77.6437 40.624 -81.3428 160.928 -160.3669 77.6663 -40.0629 11.5611 -170.3597 170.3501 -11.5708 -40.5938 -160.9022 81.3689 160.3888 40.0804 -77.6485 40.6184 -81.3384 160.9209 -160.3637 77.6795 -40.0612 -1.6182 -179.3499 -179.7585 2.5098 1.5971 179.3556 179.7374 -2.5041 -1.6232 -179.3477 -179.7547 2.5208 1.596 179.3498 179.7274 -2.5187 21.6379 142.6107 -99.3956 -160.5905 -39.6177 78.376 -1.287 176.7578 -179.0639 -1.0191 21.6406 142.6109 -99.4008 -160.5951 -39.6248 78.3636 -1.2939 176.7596 -179.064 -1.0105 -21.6079 99.429 -142.5718 160.5938 -78.3692 39.6299 1.2754 179.3733 179.0791 -2.823 -21.6052 99.4276 -142.5763 160.6012 -78.366 39.63 1.2892 179.3781 179.0881 -2.823 59.3959 -61.3032 -179.224 -179.6214 59.6795 -58.2413 -62.0721 177.2288 59.308 59.3957 -61.2994 -179.2251 -179.6161 59.6887 -58.237 -62.0732 177.2317 59.306 -59.4159 179.2035 61.285 62.0504 -59.3301 -177.2487 179.6046 58.224 -59.6945 -59.4085 179.2113 61.2935 62.0515 -59.3287 -177.2465 179.6053 58.2251 -59.6927 -49.5045 71.1105 -171.1261 -171.2787 -50.6636 67.0998 70.6827 -168.7023 -50.9389 -49.5013 71.108 -171.125 -171.2699 -50.6605 67.1065 70.6881 -168.7026 -50.9356 49.4953 171.1164 -71.1171 -70.6887 50.9324 168.6989 171.2893 -67.0895 50.677 49.4873 171.1083 -71.1219 -70.6918 50.9292 168.6989 171.2896 -67.0894 50.6804 -149.9999 30.0432 30.0478 -149.9091 -179.964 2.075 -0.0116 -177.9726 179.9697 1.9529 0.0174 -177.9995 -179.9627 2.0674 -0.0058 -177.9756 179.9651 1.9575 0.0082 -177.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 114156 LenC2= 18339 LenP2D= 56343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.47D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00723 0.00723 0.00736 0.00816 0.00909 0.00926 0.00928 0.01142 0.01311 0.01376 0.01412 0.01461 0.01467 0.01506 0.01637 0.01673 0.01820 0.01839 0.01963 0.01983 0.02124 0.02128 0.02133 0.02172 0.02187 0.02226 0.03156 0.03158 0.03310 0.03392 0.03513 0.03520 0.03525 0.03600 0.04653 0.04654 0.04711 0.04749 0.05137 0.05226 0.05227 0.05233 0.05721 0.05768 0.05768 0.05817 0.06168 0.06168 0.06232 0.06240 0.07675 0.07706 0.07707 0.07731 0.07857 0.07857 0.07859 0.07874 0.09197 0.09200 0.09213 0.09248 0.09254 0.09258 0.09269 0.09297 0.10009 0.10013 0.10442 0.10604 0.11962 0.11973 0.12134 0.12138 0.15221 0.15991 0.15993 0.15994 0.18597 0.18599 0.19164 0.19237 0.19339 0.19339 0.20783 0.20816 0.23510 0.23525 0.23529 0.23591 0.24303 0.24525 0.24526 0.24995 0.25000 0.25160 0.28052 0.28131 0.28769 0.28798 0.29037 0.29042 0.29405 0.29407 0.30588 0.30636 0.30789 0.30792 0.33791 0.33916 0.33917 0.33923 0.33999 0.34000 0.34001 0.34004 0.34035 0.34039 0.34041 0.34066 0.34084 0.34091 0.34095 0.34101 0.34103 0.34105 0.34107 0.34182 0.34183 0.34183 0.34245 0.34413 0.35089 0.35092 0.35095 0.35533 0.35773 0.35794 0.35980 0.35992 0.37288 0.37815 0.39008 0.40172 0.40177 0.43101 0.43191 0.43325 0.43334 0.44550 0.45087 0.45930 0.46920 0.46934 0.49659 RFO step: Lambda=-8.84716978D-08. 1 2 3 0.00140149 0.00000195 0.00000000 0.00000095 0.00000043 0.00000043 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 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 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 2.66975 2.78177 2.78149 2.66975 2.78177 2.78150 2.70858 2.70854 2.70858 2.70854 2.88298 2.66042 2.88298 2.66042 2.88350 2.66121 2.88350 2.66121 2.91034 2.09236 2.10978 2.91034 2.09236 2.10978 2.91055 2.10987 2.09227 2.91055 2.10987 2.09227 2.91578 2.09036 2.09843 2.91578 2.09036 2.09843 2.91514 2.09845 2.09043 2.91514 2.09845 2.09043 2.09048 2.09005 2.09048 2.09005 2.09000 2.09049 2.09000 2.09049 2.80931 2.68469 2.68459 2.68469 2.68459 2.07443 2.07443 2.07438 2.07438 2.09500 2.09337 2.04093 2.09500 2.09337 2.04093 2.10592 2.10601 2.07110 2.10592 2.10601 2.07110 2.09978 2.08846 2.09470 2.09978 2.08846 2.09471 2.10089 2.08816 2.09413 2.10089 2.08816 2.09413 1.93488 1.88514 1.94273 1.92412 1.90728 1.86853 1.93488 1.88514 1.94273 1.92412 1.90728 1.86853 1.93307 1.94340 1.88500 1.90781 1.92474 1.86873 1.93307 1.94340 1.88500 1.90781 1.92474 1.86873 1.94690 1.91749 1.91544 1.92714 1.89981 1.85470 1.94690 1.91749 1.91543 1.92714 1.89981 1.85470 1.94846 1.91504 1.91669 1.90003 1.92671 1.85448 1.94845 1.91504 1.91669 1.90003 1.92671 1.85448 1.91266 1.90167 1.91172 1.92153 1.93220 1.88361 1.91266 1.90167 1.91172 1.92153 1.93220 1.88361 1.91234 1.91295 1.90051 1.93247 1.92140 1.88371 1.91234 1.91295 1.90051 1.93247 1.92140 1.88371 2.12428 2.12592 2.03298 2.12428 2.12592 2.03298 2.14281 2.05921 2.08066 2.14281 2.05921 2.08066 2.14277 2.05930 2.08073 2.14277 2.05930 2.08073 0.19164 -2.96895 2.97601 -0.18458 -0.68035 -2.79013 1.44659 2.80803 0.69825 -1.34822 0.68705 -1.43977 2.79641 -2.80099 1.35538 -0.69163 0.19165 -2.96895 2.97601 -0.18458 -0.68035 -2.79013 1.44659 2.80803 0.69825 -1.34821 0.68705 -1.43977 2.79641 -2.80100 1.35537 -0.69164 -0.05283 3.11245 3.10738 -0.01052 0.03076 -3.10925 -3.12946 0.01371 -0.05284 3.11244 3.10738 -0.01052 0.03077 -3.10925 -3.12945 0.01372 0.41613 2.55911 -1.69085 -2.74924 -0.60626 1.42697 0.00598 3.11323 -3.11199 -0.00474 0.41614 2.55912 -1.69084 -2.74923 -0.60625 1.42698 0.00598 3.11323 -3.11199 -0.00474 -0.39478 1.71322 -2.53770 2.74523 -1.42996 0.60231 -0.01263 3.09915 3.13054 -0.04086 -0.39478 1.71321 -2.53771 2.74522 -1.42996 0.60230 -0.01263 3.09915 3.13054 -0.04087 1.01592 -1.08754 3.13880 3.10248 0.99902 -1.05781 -1.13164 3.04809 0.99125 1.01592 -1.08755 3.13880 3.10248 0.99902 -1.05782 -1.13164 3.04809 0.99125 -1.02222 3.13716 1.08018 1.12534 -0.99846 -3.05545 -3.10786 1.05152 -1.00546 -1.02222 3.13717 1.08018 1.12534 -0.99846 -3.05545 -3.10786 1.05153 -1.00546 -0.87966 1.21169 -2.99019 -3.01711 -0.92576 1.15554 1.23643 -2.95541 -0.87411 -0.87966 1.21169 -2.99019 -3.01711 -0.92577 1.15554 1.23643 -2.95541 -0.87411 0.87218 2.98421 -1.21746 -1.24455 0.86748 2.94899 3.00938 -1.16178 0.91973 0.87219 2.98422 -1.21746 -1.24454 0.86749 2.94900 3.00938 -1.16177 0.91974 -2.59370 0.54532 0.54532 -2.59884 3.13491 0.02806 -0.00424 -3.11109 -3.13153 0.04022 0.00762 -3.10381 3.13491 0.02807 -0.00424 -3.11109 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0.00011 0.00005 0.00001 -0.00003 0.00007 0.00003 0.00009 0.00018 0.00011 0.00003 0.00012 0.00005 0.00001 -0.00003 0.00007 0.00003 -0.00019 -0.00033 -0.00028 -0.00012 -0.00027 -0.00022 -0.00017 -0.00032 -0.00026 -0.00019 -0.00033 -0.00028 -0.00012 -0.00027 -0.00022 -0.00017 -0.00032 -0.00026 0.00008 0.00017 0.00020 0.00000 0.00009 0.00013 -0.00001 0.00008 0.00012 0.00008 0.00017 0.00020 0.00000 0.00009 0.00012 -0.00001 0.00008 0.00012 -0.00016 -0.00003 0.00001 -0.00015 -0.00003 0.00002 -0.00019 -0.00007 -0.00002 -0.00015 -0.00003 0.00001 -0.00015 -0.00002 0.00002 -0.00019 -0.00006 -0.00002 0.00013 -0.00002 0.00002 0.00009 -0.00006 -0.00002 0.00006 -0.00009 -0.00005 0.00013 -0.00002 0.00002 0.00009 -0.00006 -0.00002 0.00006 -0.00009 -0.00005 -0.00055 -0.00031 -0.00031 -0.00007 -0.00005 -0.00008 -0.00028 -0.00031 0.00005 0.00009 0.00028 0.00032 -0.00006 -0.00008 -0.00029 -0.00031 0.00006 0.00009 0.00029 0.00032 -0.00026 -0.00008 -0.00010 -0.00026 -0.00008 -0.00010 0.00004 0.00006 0.00004 0.00006 0.00004 0.00001 0.00004 0.00001 0.00007 -0.00001 0.00007 -0.00001 -0.00005 0.00006 0.00002 -0.00005 0.00006 0.00002 -0.00003 0.00001 0.00005 -0.00002 0.00001 0.00005 0.00010 0.00000 -0.00002 0.00010 0.00000 -0.00002 0.00008 0.00000 -0.00001 0.00008 0.00000 -0.00001 0.00006 0.00001 0.00006 0.00001 0.00001 0.00005 0.00001 0.00005 0.00024 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 0.00047 0.00041 0.00036 0.00047 0.00041 0.00036 0.00007 0.00004 -0.00011 0.00007 0.00004 -0.00011 -0.00012 0.00005 0.00007 -0.00012 0.00005 0.00007 -0.00011 0.00006 0.00005 -0.00011 0.00006 0.00005 0.00019 0.00000 -0.00001 0.00004 -0.00008 -0.00014 0.00019 0.00000 -0.00001 0.00004 -0.00008 -0.00014 0.00013 -0.00003 -0.00001 -0.00005 0.00005 -0.00010 0.00013 -0.00003 0.00000 -0.00005 0.00005 -0.00010 -0.00030 -0.00007 0.00014 0.00002 0.00011 0.00012 -0.00030 -0.00007 0.00014 0.00002 0.00011 0.00012 -0.00021 0.00008 -0.00007 0.00007 0.00004 0.00011 -0.00021 0.00008 -0.00007 0.00007 0.00004 0.00011 0.00006 0.00013 -0.00015 -0.00012 0.00012 -0.00004 0.00006 0.00013 -0.00015 -0.00012 0.00012 -0.00004 0.00005 -0.00010 0.00008 0.00006 -0.00007 -0.00003 0.00005 -0.00010 0.00008 0.00006 -0.00007 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00013 0.00012 0.00001 -0.00013 0.00012 0.00000 -0.00012 0.00012 0.00000 -0.00012 0.00012 -0.00249 -0.00208 0.00160 0.00200 0.00239 0.00224 0.00241 -0.00158 -0.00173 -0.00156 -0.00185 -0.00186 -0.00171 0.00213 0.00212 0.00227 -0.00249 -0.00208 0.00159 0.00200 0.00240 0.00224 0.00241 -0.00158 -0.00173 -0.00156 -0.00185 -0.00185 -0.00171 0.00213 0.00213 0.00227 0.00075 0.00049 0.00035 0.00009 -0.00073 -0.00051 -0.00033 -0.00011 0.00075 0.00049 0.00035 0.00009 -0.00073 -0.00051 -0.00033 -0.00011 0.00087 0.00065 0.00084 0.00113 0.00091 0.00110 0.00009 0.00007 -0.00016 -0.00019 0.00087 0.00064 0.00083 0.00113 0.00090 0.00110 0.00009 0.00007 -0.00016 -0.00019 -0.00055 -0.00055 -0.00041 -0.00078 -0.00077 -0.00063 -0.00005 0.00000 0.00017 0.00023 -0.00055 -0.00054 -0.00040 -0.00077 -0.00077 -0.00063 -0.00005 0.00000 0.00017 0.00023 -0.00066 -0.00063 -0.00057 -0.00052 -0.00049 -0.00043 -0.00071 -0.00069 -0.00062 -0.00066 -0.00063 -0.00057 -0.00052 -0.00049 -0.00043 -0.00071 -0.00069 -0.00062 0.00050 0.00045 0.00050 0.00051 0.00046 0.00051 0.00040 0.00035 0.00039 0.00050 0.00045 0.00050 0.00051 0.00047 0.00051 0.00039 0.00034 0.00039 -0.00092 -0.00080 -0.00085 -0.00064 -0.00052 -0.00057 -0.00086 -0.00074 -0.00079 -0.00092 -0.00079 -0.00085 -0.00064 -0.00051 -0.00057 -0.00086 -0.00073 -0.00079 0.00067 0.00063 0.00058 0.00066 0.00061 0.00057 0.00046 0.00042 0.00037 0.00067 0.00062 0.00058 0.00066 0.00061 0.00057 0.00046 0.00041 0.00037 -0.00126 -0.00117 -0.00117 -0.00109 -0.00016 -0.00013 -0.00025 -0.00022 0.00014 0.00009 0.00022 0.00017 -0.00016 -0.00013 -0.00025 -0.00022 0.00014 0.00009 0.00023 0.00017 2.66949 2.78168 2.78140 2.66949 2.78168 2.78140 2.70862 2.70860 2.70862 2.70860 2.88302 2.66043 2.88302 2.66043 2.88356 2.66120 2.88356 2.66120 2.91029 2.09242 2.10981 2.91029 2.09242 2.10981 2.91052 2.10988 2.09232 2.91052 2.10988 2.09232 2.91588 2.09036 2.09840 2.91588 2.09036 2.09840 2.91522 2.09845 2.09042 2.91522 2.09845 2.09042 2.09054 2.09006 2.09054 2.09006 2.09001 2.09054 2.09001 2.09054 2.80955 2.68466 2.68458 2.68466 2.68458 2.07445 2.07445 2.07440 2.07440 2.09547 2.09378 2.04129 2.09547 2.09378 2.04129 2.10599 2.10605 2.07100 2.10599 2.10605 2.07100 2.09966 2.08851 2.09478 2.09966 2.08851 2.09478 2.10079 2.08822 2.09418 2.10079 2.08822 2.09418 1.93507 1.88514 1.94272 1.92416 1.90720 1.86839 1.93507 1.88514 1.94272 1.92416 1.90720 1.86839 1.93320 1.94337 1.88500 1.90776 1.92479 1.86863 1.93320 1.94337 1.88500 1.90776 1.92479 1.86863 1.94660 1.91743 1.91558 1.92716 1.89992 1.85482 1.94660 1.91743 1.91558 1.92716 1.89992 1.85482 1.94824 1.91512 1.91662 1.90010 1.92674 1.85459 1.94824 1.91512 1.91662 1.90010 1.92674 1.85459 1.91272 1.90180 1.91157 1.92141 1.93232 1.88357 1.91272 1.90180 1.91157 1.92141 1.93232 1.88357 1.91239 1.91285 1.90059 1.93254 1.92133 1.88368 1.91239 1.91285 1.90059 1.93254 1.92133 1.88368 2.12430 2.12591 2.03297 2.12430 2.12591 2.03297 2.14282 2.05908 2.08078 2.14282 2.05908 2.08078 2.14277 2.05918 2.08085 2.14277 2.05918 2.08085 0.18915 -2.97103 2.97761 -0.18258 -0.67796 -2.78789 1.44900 2.80645 0.69651 -1.34978 0.68520 -1.44163 2.79469 -2.79886 1.35750 -0.68937 0.18916 -2.97103 2.97761 -0.18258 -0.67796 -2.78789 1.44900 2.80646 0.69652 -1.34977 0.68520 -1.44163 2.79469 -2.79887 1.35749 -0.68937 -0.05209 3.11294 3.10773 -0.01043 0.03003 -3.10976 -3.12979 0.01361 -0.05209 3.11293 3.10773 -0.01043 0.03003 -3.10976 -3.12979 0.01361 0.41700 2.55976 -1.69001 -2.74810 -0.60535 1.42807 0.00607 3.11330 -3.11215 -0.00493 0.41701 2.55976 -1.69000 -2.74810 -0.60535 1.42807 0.00608 3.11330 -3.11215 -0.00493 -0.39533 1.71267 -2.53811 2.74445 -1.43073 0.60167 -0.01268 3.09916 3.13071 -0.04064 -0.39533 1.71267 -2.53811 2.74445 -1.43073 0.60167 -0.01268 3.09916 3.13071 -0.04064 1.01526 -1.08818 3.13824 3.10197 0.99853 -1.05824 -1.13235 3.04740 0.99063 1.01526 -1.08818 3.13824 3.10197 0.99853 -1.05824 -1.13235 3.04740 0.99063 -1.02172 3.13762 1.08068 1.12585 -0.99800 -3.05494 -3.10747 1.05187 -1.00507 -1.02172 3.13762 1.08068 1.12585 -0.99800 -3.05494 -3.10746 1.05187 -1.00507 -0.88058 1.21090 -2.99104 -3.01775 -0.92628 1.15497 1.23557 -2.95614 -0.87490 -0.88058 1.21089 -2.99105 -3.01775 -0.92628 1.15497 1.23557 -2.95614 -0.87490 0.87285 2.98484 -1.21688 -1.24389 0.86809 2.94956 3.00984 -1.16136 0.92011 0.87285 2.98484 -1.21688 -1.24389 0.86810 2.94957 3.00984 -1.16136 0.92011 -2.59496 0.54415 0.54415 -2.59993 3.13475 0.02793 -0.00449 -3.11131 -3.13139 0.04031 0.00784 -3.10364 3.13475 0.02793 -0.00449 -3.11130 -3.13139 0.04031 0.00784 -3.10364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.007545 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.548674e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 25 26 3 9 11 4 10 12 5 7 6 8 13 23 14 24 15 25 16 26 17 27 28 18 29 30 19 31 32 20 33 34 17 35 36 18 37 38 19 39 40 20 41 42 43 44 45 46 47 48 49 50 22 23 25 24 26 51 52 53 54 1.4128 1.472 1.4719 1.4128 1.472 1.4719 1.4333 1.4333 1.4333 1.4333 1.5256 1.4078 1.5256 1.4078 1.5259 1.4083 1.5259 1.4083 1.5401 1.1072 1.1164 1.5401 1.1072 1.1164 1.5402 1.1165 1.1072 1.5402 1.1165 1.1072 1.543 1.1062 1.1104 1.543 1.1062 1.1104 1.5426 1.1105 1.1062 1.5426 1.1105 1.1062 1.1062 1.106 1.1062 1.106 1.106 1.1062 1.106 1.1062 1.4866 1.4207 1.4206 1.4207 1.4206 1.0977 1.0977 1.0977 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 4 4 10 1 1 5 2 2 6 3 3 13 4 4 14 3 3 15 4 4 16 1 1 1 17 17 27 2 2 2 18 18 29 1 1 1 19 19 31 2 2 2 20 20 33 5 5 5 17 17 35 6 6 6 18 18 37 7 7 7 19 19 39 8 8 8 20 20 41 9 9 9 13 13 43 10 10 10 14 14 45 11 11 11 15 15 47 12 12 12 16 16 49 22 22 23 21 21 24 5 5 21 6 6 22 7 7 21 8 8 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 11 11 10 12 12 5 7 7 6 8 8 13 23 23 14 24 24 15 25 25 16 26 26 17 27 28 27 28 28 18 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 15 47 48 47 48 48 16 49 50 49 50 50 23 25 25 24 26 26 21 51 51 22 52 52 21 53 53 22 54 54 120.0346 119.9413 116.9368 120.0346 119.9413 116.9367 120.6605 120.6653 118.6655 120.6605 120.6654 118.6654 120.3086 119.6597 120.0177 120.3086 119.6597 120.0178 120.3722 119.6427 119.985 120.3721 119.6427 119.985 110.8604 108.0106 111.3102 110.244 109.2791 107.0587 110.8603 108.0106 111.3102 110.244 109.2792 107.0587 110.757 111.3488 108.0027 109.3093 110.2793 107.0703 110.757 111.3487 108.0026 109.3094 110.2793 107.0704 111.5491 109.8643 109.7464 110.417 108.8514 106.2667 111.5491 109.8643 109.7463 110.4171 108.8513 106.2666 111.6383 109.7237 109.8181 108.8637 110.3922 106.254 111.6382 109.7237 109.8182 108.8637 110.3922 106.254 109.5871 108.9577 109.5335 110.0953 110.7071 107.9231 109.5871 108.9577 109.5335 110.0954 110.7071 107.9231 109.5688 109.6039 108.8911 110.7225 110.0883 107.9288 109.5689 109.6039 108.8911 110.7225 110.0882 107.9287 121.7124 121.806 116.4814 121.7123 121.8061 116.4814 122.7739 117.9841 119.2133 122.7739 117.9841 119.2132 122.7717 117.9894 119.2172 122.7717 117.9893 119.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 11 3 3 3 11 11 11 3 3 3 9 9 9 10 10 12 12 4 4 4 12 12 12 4 4 4 10 10 10 1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 3 23 23 23 3 3 13 13 4 4 4 24 24 24 4 4 14 14 3 3 3 25 25 25 3 3 15 15 4 4 4 26 26 26 4 4 16 16 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 23 23 25 25 22 22 25 25 22 22 23 23 21 21 26 26 21 21 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 3 3 3 3 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 13 13 13 13 13 13 23 23 23 23 14 14 14 14 14 14 24 24 24 24 15 15 15 15 15 15 25 25 25 25 16 16 16 16 16 16 26 26 26 26 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 5 7 5 7 17 27 28 17 27 28 19 31 32 19 31 32 6 8 6 8 18 29 30 18 29 30 20 33 34 20 33 34 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 17 35 36 17 35 36 21 51 21 51 18 37 38 18 37 38 22 52 22 52 19 39 40 19 39 40 21 53 21 53 20 41 42 20 41 42 22 54 22 54 13 43 44 13 43 44 13 43 44 14 45 46 14 45 46 14 45 46 15 47 48 15 47 48 15 47 48 16 49 50 16 49 50 16 49 50 9 43 44 9 43 44 9 43 44 10 45 46 10 45 46 10 45 46 11 47 48 11 47 48 11 47 48 12 49 50 12 49 50 12 49 50 24 26 24 26 5 51 5 51 7 53 7 53 6 52 6 52 8 54 8 10.9802 -170.1084 170.5129 -10.5757 -38.9812 -159.8628 82.8834 160.8883 40.0066 -77.2471 39.3651 -82.4926 160.2224 -160.4849 77.6574 -39.6275 10.9806 -170.1081 170.5129 -10.5758 -38.9813 -159.8629 82.8833 160.8885 40.007 -77.2468 39.365 -82.4929 160.2222 -160.4854 77.6568 -39.6281 -3.0272 178.3302 178.04 -0.6027 1.7624 -178.147 -179.3048 0.7857 -3.0277 178.3298 178.0395 -0.603 1.7628 -178.1467 -179.3045 0.786 23.8424 146.6261 -96.8784 -157.5198 -34.7361 81.7594 0.3426 178.3749 -178.304 -0.2718 23.8428 146.6267 -96.8779 -157.5195 -34.7357 81.7597 0.3427 178.375 -178.3038 -0.2716 -22.619 98.1604 -145.3995 157.2901 -81.9305 34.5096 -0.7234 177.5685 179.3668 -2.3414 -22.6194 98.1598 -145.4 157.2898 -81.9309 34.5093 -0.7234 177.5685 179.3667 -2.3414 58.2077 -62.3117 179.8402 177.7593 57.2398 -60.6082 -64.838 174.6426 56.7945 58.2077 -62.3118 179.8402 177.7592 57.2397 -60.6083 -64.8381 174.6425 56.7944 -58.569 179.7463 61.8897 64.4771 -57.2076 -175.0641 -178.0673 60.2479 -57.6086 -58.5689 179.7463 61.8898 64.4771 -57.2076 -175.0642 -178.0671 60.2481 -57.6084 -50.4006 69.4248 -171.3254 -172.8676 -53.0422 66.2076 70.8422 -169.3323 -50.0826 -50.4008 69.4247 -171.3255 -172.8679 -53.0424 66.2073 70.8419 -169.3326 -50.0828 49.9724 170.9828 -69.7552 -71.3074 49.703 168.9649 172.4245 -66.5651 52.6969 49.9726 170.9831 -69.7551 -71.3071 49.7033 168.9652 172.4248 -66.5647 52.6972 -148.608 31.2446 31.2448 -148.9026 179.617 1.6079 -0.2432 -178.2523 -179.4236 2.3046 0.4364 -177.8353 179.6171 1.608 -0.243 -178.2521 -179.4238 2.3045 0.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 316.2701999999998 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,9,11,10,12,23,25,24,26,5,7,6,8,21,22,3,4,1,2/E:(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)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54NNC3C3C3C3C3C3CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s4;s1;s2;s1;s2;s5;s6;s7;s8;s9s13;s10s14;s11s15;s12s16;;s21;s5s21;s6s22;s7s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4985230 0.0913144 0.0796154 -9.91697 -9.91340 -9.91339 -9.88551 -9.88549 -9.88530 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1.07855 1.08416 1.08774 1.10393 1.11249 1.11913 1.12129 1.12824 1.13095 1.14966 1.15445 1.15657 1.16054 1.16792 1.16985 1.17068 1.18701 1.19279 1.20485 1.20900 1.22203 1.23034 1.23995 1.25806 1.25958 1.29771 1.32415 1.33605 1.34562 1.36626 1.40280 1.40368 1.42872 1.44003 1.44310 1.46697 1.48242 1.48554 1.58366 1.60096 22.34639 22.47445 22.53397 22.53749 22.56698 22.56745 22.60471 22.62734 22.62740 22.63669 22.63761 22.67797 22.67957 22.69665 22.70128 22.71083 22.71522 22.74458 22.76424 22.80472 22.81122 22.83013 22.85192 22.91007 31.59378 31.59780 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 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0.01145 -0.07494 -0.04879 0.01892 -0.02562 -0.02075 -0.01754 -0.09320 0.08679 0.06692 -0.00267 -0.02449 0.13568 -0.08117 -0.04386 -0.08094 0.01930 -0.02967 0.05381 0.00245 -0.02025 0.01532 0.02902 0.07446 -0.08414 -0.03005 0.03556 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.0007 -0.0003 -0.6425 0.6425 -117.1235 -140.9928 -156.8898 0.9592 0.0020 0.0009 21.2118 -2.6574 -18.5544 0.9592 0.0020 0.0009 -0.0453 0.0040 0.3829 -0.0037 -0.0143 -16.3667 -0.0046 0.0001 1.3640 13.9890 -13305.0046 -2690.0817 -469.4524 15.6859 0.0843 0.1753 0.0106 0.0120 -0.0010 -2734.8788 -2551.8747 -531.1389 0.0203 0.0006 -0.6049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,9,11,10,12,23,25,24,26,5,7,6,8,21,22,3,4,1,2/E:(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)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54NNC3C3C3C3C3C3CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s4;s1;s2;s1;s2;s5;s6;s7;s8;s9s13;s10s14;s11s15;s12s16;;s21;s5s21;s6s22;s7s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4888533 0.0872661 0.0764715 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 299 301 301 301 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 114156 LenC2= 18159 LenP2D= 55591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.68D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 299 299 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1038.98991051986 -1039.14424817599 -0.154337656130 -1039.40381506258 -0.259566886589 -1039.38401513229 0.019799930288 -1039.45029844926 -0.066283316974 -1039.45115657891 -0.000858129643 -1039.45131915719 -0.000162578287 -1039.45133020846 -0.000011051264 -1039.45114518563 0.000185022830 -1039.45116768524 -0.000022499610 -1039.45116715077 0.000000534467 -1039.45116791734 -0.000000766568 -1039.45116792925 -0.000000011913 -1039.45116792965 -0.000000000400 -1039.45116792986 -0.000000000210 -1039.45116792992 -0.000000000062 -1039.45116793 16 1.035530055217e+03 -6.903453983575e+03 2.584610537199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. -2.93418871e-04 -1.26533339e-04 -2.52772326e-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 7 7 6 6 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 -0.007372065 0.001800138 0.007315515 0.007221693 -0.001920214 0.007336090 0.000458307 0.001021271 0.003635917 -0.000415424 -0.001006205 0.003662350 0.006855614 0.011139793 -0.003775500 -0.006945020 -0.011073830 -0.003781089 0.006974788 -0.012020533 0.000166231 -0.006838901 0.012017119 0.000154156 -0.001578856 -0.001336560 0.004019307 0.001594606 0.001359114 0.003980470 -0.001434760 0.003176235 0.002709285 0.001465561 -0.003046788 0.002697585 -0.000375221 -0.000709648 0.002535424 0.000429082 0.000724952 0.002545055 -0.000656221 0.002130406 0.002845533 0.000664433 -0.002183602 0.002764603 -0.000636676 0.005113126 -0.001622359 0.000573073 -0.005128786 -0.001582979 -0.000727678 -0.005337042 0.001238484 0.000742409 0.005301354 0.001235905 0.013277396 -0.000060617 -0.001101002 -0.013361198 0.000021127 -0.001126174 -0.022932868 0.005185788 -0.000380677 0.023015526 -0.005262296 -0.000386964 -0.022787628 -0.004768868 0.003048101 0.022750429 0.004845177 0.003086283 -0.006317443 -0.004035336 0.002896823 -0.001725675 0.002758404 -0.012374248 0.006338682 0.004036708 0.002908739 0.001723647 -0.002763129 -0.012378005 -0.001678937 -0.008591418 -0.009358297 -0.006332213 0.004945087 0.000477063 0.001701438 0.008588874 -0.009338607 0.006327308 -0.004943069 0.000462026 0.005182282 0.004790805 -0.000180269 -0.000798236 0.004184365 -0.007794387 -0.005186271 -0.004814353 -0.000165369 0.000815065 -0.004182066 -0.007784196 -0.000770558 -0.007418452 -0.004652653 0.005255429 -0.004201547 0.002250795 0.000770009 0.007418334 -0.004655652 -0.005295321 0.004230815 0.002311124 -0.000930571 -0.000994476 0.005596618 -0.005046219 0.004649809 -0.002783341 0.000924805 0.000987789 0.005536834 0.005050650 -0.004646487 -0.002776919 -0.005054189 -0.005414743 -0.000043146 -0.000843796 0.003669375 0.004244587 0.005058514 0.005415489 -0.000041507 0.000840975 -0.003663996 0.004248230 0.004434797 0.003376901 -0.000769605 -0.004423809 -0.003337816 -0.000760805 0.004407372 -0.003003254 0.001856435 -0.004388135 0.002976776 0.001848181 0.023015526 0.005940404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1039.46810375201 -1039.46811377555 -0.000010023543 -1039.46811573577 -0.000001960218 -1039.46811494449 0.000000791286 -1039.46810513899 0.000009805492 -1039.46811864738 -0.000013508382 -1039.46811001043 0.000008636941 -1039.46811986809 -0.000009857658 -1039.46812023948 -0.000000371389 -1039.46812024063 -0.000000001150 -1039.46812024075 -0.000000000121 -1039.46812024078 -0.000000000027 -1039.46812024 12 1.033992339098e+03 -6.833356025859e+03 2.550413266730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.998869 -13.998869 -9.923199 -9.923199 -9.923092 -9.923092 -9.920519 -9.920514 -9.891688 -9.891688 -9.891460 -9.891459 -9.888639 -9.888638 -9.888578 -9.888577 -9.886113 -9.886110 -9.886056 -9.886047 -9.880298 -9.880154 -9.873837 -9.873834 -9.873786 -9.873776 -0.855964 -0.855937 -0.759966 -0.744772 -0.733935 -0.733773 -0.695040 -0.687576 -0.681350 -0.665006 -0.662059 -0.646406 -0.603142 -0.596987 -0.580418 -0.566279 -0.566179 -0.547897 -0.542974 -0.534849 -0.489782 -0.488674 -0.485822 -0.463118 -0.443649 -0.441592 -0.438671 -0.427376 -0.423319 -0.405930 -0.403742 -0.401626 -0.392863 -0.390855 -0.378297 -0.370669 -0.366775 -0.366556 -0.352767 -0.352737 -0.350367 -0.349024 -0.346225 -0.344832 -0.340862 -0.332277 -0.322235 -0.319949 -0.310810 -0.310727 -0.307209 -0.293677 -0.293584 -0.287313 -0.286487 -0.281875 -0.278329 -0.272131 -0.264972 -0.263136 -0.254722 -0.244754 -0.216926 -0.189988 -0.188002 -0.152611 -0.126664 -0.019859 -0.015430 -0.008108 0.028439 0.084736 0.088754 0.091998 0.093697 0.094281 0.097171 0.098984 0.107786 0.111622 0.113014 0.119638 0.119823 0.121279 0.126470 0.137132 0.138007 0.144688 0.146678 0.155183 0.163705 0.165481 0.166905 0.167577 0.169977 0.170104 0.171190 0.175714 0.178721 0.178783 0.185341 0.186511 0.187774 0.193333 0.195711 0.196470 0.200596 0.202326 0.204797 0.208297 0.213307 0.225016 0.227799 0.228450 0.238868 0.240879 0.243775 0.249866 0.252230 0.258421 0.261934 0.271997 0.272016 0.274937 0.274941 0.277507 0.280129 0.283529 0.288574 0.289962 0.301186 0.302468 0.305437 0.319491 0.321188 0.322403 0.327907 0.327946 0.335427 0.344121 0.346125 0.349941 0.355860 0.359923 0.367779 0.369985 0.377284 0.384852 0.389117 0.389260 0.389716 0.396162 0.400019 0.408451 0.408840 0.413982 0.424572 0.435269 0.438525 0.442125 0.443395 0.446513 0.447933 0.460782 0.461320 0.462324 0.469912 0.470525 0.483023 0.486553 0.495660 0.496254 0.510281 0.512265 0.517406 0.529402 0.540514 0.550234 0.559297 0.562916 0.563699 0.573247 0.573742 0.586873 0.600511 0.600775 0.611882 0.616386 0.646693 0.652180 0.657115 0.670593 0.671321 0.680843 0.690073 0.700753 0.711369 0.771239 0.777660 0.783432 0.790368 0.793665 0.817348 0.847289 0.847374 0.855264 0.862386 0.881338 0.903755 0.909539 0.915218 0.917157 0.932499 0.940707 0.945211 0.957397 0.960322 0.985832 0.994636 0.996026 0.998341 1.000325 1.002327 1.046436 1.066299 1.068996 1.071425 1.090344 1.106798 1.109185 1.111294 1.118987 1.123449 1.128280 1.142960 1.149355 1.150005 1.156086 1.156758 1.161213 1.175695 1.178592 1.194109 1.195166 1.203522 1.222173 1.228942 1.251357 1.252028 1.293380 1.316141 1.322662 1.339459 1.353359 1.385127 1.393301 1.416451 1.425284 1.438430 1.453944 1.471599 1.473741 1.571088 1.585675 22.338276 22.460564 22.526229 22.530777 22.563889 22.564162 22.603024 22.619414 22.619888 22.629497 22.630455 22.665144 22.666628 22.681811 22.688300 22.695733 22.698021 22.738089 22.746731 22.773577 22.795541 22.813572 22.830133 22.873965 31.583789 31.587425 22.046714 22.046775 15.958587 15.958601 15.958671 15.958700 15.953812 15.954383 15.957439 15.957473 15.957428 15.957516 15.956840 15.956945 15.956855 15.956968 15.953526 15.953680 15.953709 15.955026 15.954508 15.952644 15.952682 15.952730 15.952778 15.953989 1.747682 1.748011 1.506167 1.531085 1.363123 1.363238 1.518664 1.488500 1.563222 1.540766 1.558102 1.598384 1.532023 1.577694 1.489139 1.437302 1.447438 1.410650 1.603492 1.470533 1.353615 1.469519 1.317865 1.276449 1.192095 1.227357 1.250307 1.094050 1.361019 1.032683 0.998975 1.223016 1.134062 1.186728 1.256571 1.031095 1.138161 1.367759 1.134352 1.140492 1.361580 1.226038 1.288313 1.351828 1.369464 1.225220 1.163743 1.265808 1.184649 1.301194 1.291846 1.122120 1.119089 1.102172 1.361604 1.456273 1.369964 1.104562 1.537096 1.467813 1.490558 1.284503 1.314194 1.182618 1.198080 1.560289 1.585183 1.526032 1.335088 1.398215 1.556658 1.239754 1.231803 1.491021 1.110222 1.119423 1.190006 1.155549 1.349177 1.124001 1.322176 1.085987 1.183910 1.146907 1.362237 1.078243 1.059099 1.322316 1.248803 1.393619 1.173647 1.222049 1.265407 1.363594 1.351270 1.479116 1.359000 1.282040 1.148507 1.304699 1.095130 1.225744 1.094514 1.200334 1.368638 1.473698 0.974343 1.042831 1.408350 1.572032 1.098827 1.421606 1.511942 1.520597 1.456414 1.409098 1.423659 1.455554 1.553263 1.560508 1.560186 1.159474 1.456450 1.349893 1.500518 1.751272 1.574154 1.812603 1.353197 1.712541 1.395418 1.530735 1.221041 1.616757 1.678804 1.797697 1.513081 1.515583 1.376894 1.337018 1.828644 2.097425 1.484273 1.603216 1.973874 1.963793 1.750889 2.322208 1.589381 1.800321 1.830531 1.729302 1.771865 2.058058 2.004010 2.341182 2.314349 2.180809 2.146366 2.081037 1.980716 2.038869 2.140241 1.953462 2.498327 2.506166 1.985222 2.158013 2.382320 2.047558 2.117433 2.276059 1.731412 1.901968 2.872231 2.096029 2.236968 1.868113 1.641130 1.838224 1.719800 1.885673 1.678589 1.957280 1.883882 1.658408 1.809804 2.782201 1.912920 3.090429 3.396347 2.326535 3.341867 2.118242 2.365824 2.265746 2.019925 1.942259 2.153600 2.247126 2.233942 2.157517 2.129522 2.966787 2.638090 2.969653 2.593293 2.496545 2.747528 2.664043 2.717602 2.763164 2.966474 2.400835 2.933775 2.703480 3.032607 2.966353 2.936399 2.917612 2.779758 3.062855 3.029864 3.002307 2.690985 2.762502 2.567407 2.761447 2.655147 2.646571 2.777235 2.705526 2.782114 2.736391 2.718925 2.830613 2.831892 2.822374 2.788882 2.738252 2.759763 2.775011 2.768585 2.869075 2.780047 2.855857 3.003943 2.937036 2.848653 3.245776 2.725887 2.696968 2.969878 2.899551 2.905966 2.907675 2.811330 2.846370 2.962883 2.977107 2.855821 2.830649 4.161901 4.198123 57.411840 57.410596 57.408547 57.408309 57.416951 57.416759 57.418350 57.408264 57.407908 57.396717 57.394258 57.400331 57.404089 57.381111 57.383703 57.380186 57.379812 57.414373 57.402306 57.390102 57.402120 57.404614 57.386852 57.383893 80.071662 80.071270 1.033992339098D+03 PT5981.500S 2017-07-20T02:37:59.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15904 0.83118 0.80632 0.70830 0.94670 0.95440 1.21282 0.04876 0.07979 0.39305 1.15904 0.83118 0.80631 0.70823 0.94669 0.95445 1.21285 0.04880 0.07967 0.39306 1.17427 0.81372 0.75349 0.39033 0.83800 0.95102 0.82876 0.00175 0.03753 0.18747 1.17427 0.81372 0.75348 0.39046 0.83795 0.95099 0.82875 0.00178 0.03755 0.18748 1.17427 0.81383 0.74512 0.38902 0.92961 0.88420 0.81047 -0.16666 -0.12519 0.19785 1.17427 0.81383 0.74512 0.38907 0.92959 0.88420 0.81045 -0.16668 -0.12521 0.19790 1.17427 0.81384 0.74558 0.38370 0.92961 0.88510 0.80954 -0.17033 -0.12798 0.19841 1.17427 0.81384 0.74559 0.38371 0.92963 0.88507 0.80952 -0.17038 -0.12794 0.19839 1.17427 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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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 1.15909 0.83116 0.80700 0.72359 0.93739 0.95036 1.20552 0.05504 0.09269 0.39588 1.15909 0.83116 0.80700 0.72359 0.93739 0.95036 1.20552 0.05504 0.09269 0.39588 1.17433 0.81375 0.75161 0.43791 0.82646 0.94031 0.82007 0.00244 0.00408 0.19090 1.17433 0.81375 0.75161 0.43791 0.82646 0.94031 0.82007 0.00244 0.00408 0.19090 1.17430 0.81388 0.74452 0.40302 0.92039 0.87454 0.81237 -0.16830 -0.13319 0.19217 1.17430 0.81388 0.74452 0.40302 0.92039 0.87454 0.81237 -0.16830 -0.13319 0.19217 1.17430 0.81389 0.74470 0.40148 0.92028 0.87638 0.81032 -0.17134 -0.14556 0.20576 1.17430 0.81389 0.74470 0.40148 0.92028 0.87638 0.81032 -0.17134 -0.14556 0.20576 1.17432 0.81425 0.73221 0.62202 0.89092 0.82285 0.91833 0.15169 0.05352 0.19508 1.17432 0.81425 0.73221 0.62202 0.89092 0.82285 0.91833 0.15169 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H H H H H H H H H H H H H H H H -0.157727 -0.157728 0.038134 0.038134 0.366307 0.366308 0.369795 0.369796 -0.375204 -0.375204 -0.375774 -0.375773 -0.550118 -0.550119 -0.551979 -0.551980 -0.422086 -0.422085 -0.421142 -0.421142 0.354848 0.354848 -0.637856 -0.637857 -0.641063 -0.641064 0.205874 0.200974 0.205874 0.200974 0.201245 0.205761 0.201245 0.205761 0.224224 0.213569 0.224224 0.213569 0.212574 0.227609 0.212574 0.227610 0.219085 0.200418 0.219085 0.200418 0.200458 0.219465 0.200458 0.219465 0.236767 0.236768 0.235841 0.235841 0.00000 2.75856071e-06 -4.14770691e-07 -2.12189417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.5393 0.5393 -114.1799 -141.0801 -157.9306 0.9362 -0.0001 -0.0001 23.5503 -3.3499 -20.2004 0.9362 -0.0001 -0.0001 -0.0015 0.0031 2.2602 -0.0007 0.0009 -14.1154 -0.0009 0.0011 0.6755 16.3651 -13827.8346 -2723.8995 -496.0353 15.3526 0.0040 8.6307 0.0055 0.0050 0.0054 -2840.2766 -2675.7722 -543.0813 0.0011 0.0013 -4.1890 0 -1039.4681202 6.854E-9 2.294E-5 17.509061,-2.490568,-15.018493,0.6960054,-0.000043,-0.0000551 C01 [X(C24H28N2)] 0.0000028 -0.0000004 -0.2121894 @ 0.000027448 -0.000038832 -0.000123025 -0.000026815 0.000039620 -0.000123179 -0.000079869 0.000024374 0.000053900 0.000079369 -0.000025046 0.000053832 0.000019257 -0.000003857 -0.000005023 -0.000018761 0.000004274 -0.000004995 0.000037042 -0.000003395 -0.000007625 -0.000037065 0.000003500 -0.000007592 0.000024662 0.000014597 0.000061223 -0.000024873 -0.000014800 0.000061400 0.000020352 0.000020569 0.000050610 -0.000020795 -0.000021566 0.000050498 -0.000000282 0.000010700 -0.000026416 0.000000138 -0.000010733 -0.000026558 -0.000006116 -0.000022112 -0.000007754 0.000006415 0.000021999 -0.000007882 -0.000005175 -0.000015620 -0.000001967 0.000005218 0.000015750 -0.000001927 -0.000005514 0.000008785 -0.000004017 0.000005256 -0.000008420 -0.000003730 -0.000018011 0.000012551 -0.000011846 0.000017933 -0.000013134 -0.000012144 -0.000008336 -0.000016588 0.000016316 0.000007997 0.000016833 0.000016446 -0.000022912 0.000005278 -0.000008916 0.000023232 -0.000004854 -0.000008748 -0.000011829 -0.000008583 -0.000001088 -0.000005099 0.000005818 -0.000011730 0.000011879 0.000008629 -0.000001097 0.000005102 -0.000005830 -0.000011762 -0.000000339 -0.000008787 -0.000005365 -0.000011770 0.000007190 -0.000007587 0.000000411 0.000008978 -0.000005326 0.000011892 -0.000007059 -0.000007632 0.000005713 0.000000655 0.000009056 0.000006922 0.000005206 0.000003151 -0.000005688 -0.000000686 0.000009141 -0.000006922 -0.000005253 0.000003213 0.000005825 -0.000005085 0.000003420 0.000007982 0.000005279 0.000006031 -0.000005886 0.000005110 0.000003465 -0.000008084 -0.000005262 0.000006098 0.000001511 0.000004889 0.000010703 -0.000007559 -0.000004598 -0.000003041 -0.000001542 -0.000004945 0.000010630 0.000007588 0.000004574 -0.000003035 -0.000004592 0.000001187 -0.000004831 0.000001092 0.000003094 0.000009405 0.000004645 -0.000001202 -0.000004869 -0.000001047 -0.000003114 0.000009331 0.000000543 0.000011263 0.000000925 -0.000000521 -0.000011271 0.000000915 0.000001462 -0.000009596 0.000005492 -0.000001485 0.000009527 0.000005507 316.2701999999998 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,9,11,10,12,23,25,24,26,5,7,6,8,21,22,3,4,1,2/E:(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)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54NNC3C3C3C3C3C3CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s4;s1;s2;s1;s2;s5;s6;s7;s8;s9s13;s10s14;s11s15;s12s16;;s21;s5s21;s6s22;s7s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000147437 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2701999999998 0 1 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,9,11,10,12,23,25,24,26,5,7,6,8,21,22,3,4,1,2/E:(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)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54NNC3C3C3C3C3C3CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s4;s1;s2;s1;s2;s5;s6;s7;s8;s9s13;s10s14;s11s15;s12s16;;s21;s5s21;s6s22;s7s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30502.inp" -scrdir="/scratch/" chk=000147437-Freq.chk nprocshared=8 mem=21GB #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 000147437 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 14 14 12 12 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 14.0030740 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000023 0.009466 0.002593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.701743e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.4823076933 316 736 316 93 93 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 54 54 54 1.00e+00 60 F C24H28N2 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 0 316.2701999999998 AuxInfo=1/0/N:17,19,18,20,13,15,14,16,9,11,10,12,23,25,24,26,5,7,6,8,21,22,3,4,1,2/E:(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)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54NNC3C3C3C3C3C3CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s3;s4;s1;s2;s1;s2;s5;s6;s7;s8;s9s13;s10s14;s11s15;s12s16;;s21;s5s21;s6s22;s7s21;s8s22;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4888533 0.0872662 0.0764715 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= 114156 LenC2= 18159 LenP2D= 55591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.68D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 299 299 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1039.04900766246 -1039.18779428939 -0.138786626928 -1039.42394326477 -0.236148975383 -1039.39895785240 0.024985412376 -1039.46692330745 -0.067965455049 -1039.46801357128 -0.001090263831 -1039.46818783797 -0.000174266694 -1039.46820162848 -0.000013790506 -1039.46811966492 0.000081963560 -1039.46812001766 -0.000000352738 -1039.46812016983 -0.000000152178 -1039.46812023781 -0.000000067974 -1039.46812024396 -0.000000006155 -1039.46812024439 -0.000000000428 -1039.46812024450 -0.000000000106 -1039.46812024457 -0.000000000074 -1039.46812024 16 1.033992344405e+03 -6.833356048324e+03 2.550413275982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579267. IVT= 323178 IEndB= 323178 NGot= 2818572288 MDV= 1563920370 LenX= 1563920370 LenY= 1563820073 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270271933. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 1.17D+03 2.91D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.77D+02 3.50D+00. 162 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 5.80D-01 7.37D-02. 162 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.79D-04 1.08D-03. 84 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 2.39D-08 1.28D-05. 6 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.52D-12 9.90D-08. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.96D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 740 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.081 1.896 272.023 0.000 -0.001 164.146 790.379 4.212 507.230 0.000 -0.001 287.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5297.200S 2017-07-20T02:49:57.000+02:00 -13.99887 -13.99887 -9.92320 -9.92320 -9.92309 -9.92309 -9.92052 -9.92051 -9.89169 -9.89169 -9.89146 -9.89146 -9.88864 -9.88864 -9.88858 -9.88858 -9.88611 -9.88611 -9.88606 -9.88605 -9.88030 -9.88015 -9.87384 -9.87383 -9.87379 -9.87378 -0.85596 -0.85594 -0.75997 -0.74477 -0.73394 -0.73377 -0.69504 -0.68758 -0.68135 -0.66501 -0.66206 -0.64641 -0.60314 -0.59699 -0.58042 -0.56628 -0.56618 -0.54790 -0.54297 -0.53485 -0.48978 -0.48867 -0.48582 -0.46312 -0.44365 -0.44159 -0.43867 -0.42738 -0.42332 -0.40593 -0.40374 -0.40163 -0.39286 -0.39086 -0.37830 -0.37067 -0.36677 -0.36656 -0.35277 -0.35274 -0.35037 -0.34902 -0.34623 -0.34483 -0.34086 -0.33228 -0.32223 -0.31995 -0.31081 -0.31073 -0.30721 -0.29368 -0.29358 -0.28731 -0.28649 -0.28188 -0.27833 -0.27213 -0.26497 -0.26314 -0.25472 -0.24475 -0.21693 -0.18999 -0.18800 -0.15261 -0.12666 -0.01986 -0.01543 -0.00811 0.02844 0.08474 0.08875 0.09200 0.09370 0.09428 0.09717 0.09898 0.10779 0.11162 0.11301 0.11964 0.11982 0.12128 0.12647 0.13713 0.13801 0.14469 0.14668 0.15518 0.16370 0.16548 0.16691 0.16758 0.16998 0.17010 0.17119 0.17571 0.17872 0.17878 0.18534 0.18651 0.18777 0.19333 0.19571 0.19647 0.20060 0.20233 0.20480 0.20830 0.21331 0.22502 0.22780 0.22845 0.23887 0.24088 0.24378 0.24987 0.25223 0.25842 0.26193 0.27200 0.27202 0.27494 0.27494 0.27751 0.28013 0.28353 0.28857 0.28996 0.30119 0.30247 0.30544 0.31949 0.32119 0.32240 0.32791 0.32795 0.33543 0.34412 0.34613 0.34994 0.35586 0.35992 0.36778 0.36999 0.37728 0.38485 0.38912 0.38926 0.38972 0.39616 0.40002 0.40845 0.40884 0.41398 0.42457 0.43527 0.43852 0.44213 0.44340 0.44651 0.44793 0.46078 0.46132 0.46232 0.46991 0.47053 0.48302 0.48655 0.49566 0.49625 0.51028 0.51227 0.51741 0.52940 0.54051 0.55023 0.55930 0.56292 0.56370 0.57325 0.57374 0.58687 0.60051 0.60078 0.61188 0.61639 0.64669 0.65218 0.65712 0.67059 0.67132 0.68084 0.69007 0.70075 0.71137 0.77124 0.77766 0.78343 0.79037 0.79366 0.81735 0.84729 0.84737 0.85526 0.86239 0.88134 0.90376 0.90954 0.91522 0.91716 0.93250 0.94071 0.94521 0.95740 0.96032 0.98583 0.99464 0.99603 0.99834 1.00032 1.00233 1.04644 1.06630 1.06900 1.07143 1.09034 1.10680 1.10918 1.11129 1.11899 1.12345 1.12828 1.14296 1.14936 1.15000 1.15609 1.15676 1.16121 1.17569 1.17859 1.19411 1.19517 1.20352 1.22217 1.22894 1.25136 1.25203 1.29338 1.31614 1.32266 1.33946 1.35336 1.38513 1.39330 1.41645 1.42528 1.43843 1.45394 1.47160 1.47374 1.57109 1.58567 22.33828 22.46056 22.52623 22.53078 22.56389 22.56416 22.60302 22.61941 22.61989 22.62950 22.63046 22.66514 22.66663 22.68181 22.68830 22.69573 22.69802 22.73809 22.74673 22.77358 22.79554 22.81357 22.83013 22.87396 31.58379 31.58742 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 N N C C 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 -0.157728 -0.157728 0.038133 0.038134 0.366306 0.366307 0.369795 0.369795 -0.375204 -0.375204 -0.375775 -0.375773 -0.550118 -0.550119 -0.551979 -0.551980 -0.422086 -0.422085 -0.421142 -0.421142 0.354848 0.354849 -0.637856 -0.637857 -0.641062 -0.641064 0.205874 0.200974 0.205874 0.200974 0.201245 0.205761 0.201245 0.205761 0.224224 0.213570 0.224224 0.213569 0.212575 0.227610 0.212574 0.227610 0.219085 0.200418 0.219085 0.200418 0.200458 0.219465 0.200458 0.219466 0.236768 0.236768 0.235841 0.235842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N C C C C C C C C C C C C C C C C C C C C C C C C -0.157728 -0.157728 0.038133 0.038134 0.366306 0.366307 0.369795 0.369795 0.031644 0.031644 0.031231 0.031232 -0.112325 -0.112326 -0.111795 -0.111796 -0.002583 -0.002582 -0.001218 -0.001218 0.354848 0.354849 -0.401088 -0.401089 -0.405221 -0.405222 0.00000 -3.93590267e-07 -8.31601649e-07 -2.12186878e-01 4.76080790e+02 1.89613356e+00 2.72023400e+02 -1.36641461e-04 -5.60480674e-04 1.64146046e+02 -8.2924 -0.0009 -0.0005 -0.0003 1.3168 10.7205 27.2455 32.3298 47.5369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2435 32.3261 47.5367 77.3913 81.7503 83.9049 103.2818 125.6901 131.4260 177.0470 203.6599 206.2624 210.2169 226.2642 294.1317 301.8643 307.2221 309.2410 333.7331 370.2996 393.3409 393.9095 406.6110 407.5748 435.5898 444.3307 461.0057 492.8593 499.8414 502.9658 526.1790 526.2792 529.9934 553.0655 587.4700 588.9935 632.6639 642.2225 650.6097 650.6978 736.2436 740.8066 777.6855 845.0585 846.2887 849.3368 851.6052 860.3512 868.1223 881.3291 881.7435 893.3593 896.6451 900.0281 901.6182 904.9421 907.7886 913.3183 933.1706 971.3767 1017.6333 1018.0445 1025.3126 1029.9157 1063.6212 1064.9366 1066.1439 1075.4337 1075.6385 1081.0409 1081.2488 1093.8568 1116.3670 1150.7006 1151.1458 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