Gaussian 09 GINC-KIMIK2100 CBGUSER 000161345 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 384.2564999999997 0 1 AuxInfo=1/0/N:20,29,30,28,17,15,11,24,25,12,21,13,16,9,19,8,18,22,10,26,27,14,23,7,6,3,4,5,2,1/CRV:8.3,9.3,11.3,13.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1/rA:58OOO1OONNCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s9s10;s6s8;s1s8;s7s10;s6;s14;s15s16;s9;s16;s13;s1s18;s7s19;s2s3s18;s19;s22;s4s24;s5s25s26;s2;s4;s5;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s7;s20;s20;s20;s21;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2699.inp" -scrdir="/scratch/" chk=000161345.chk nprocshared=8 mem=21GB #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 000161345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 24 24 25 25 26 28 28 28 29 29 29 30 30 30 13 21 23 28 23 26 29 27 30 10 12 15 14 22 43 9 12 13 31 11 18 32 11 14 33 34 35 36 37 20 38 16 17 39 40 17 19 41 42 21 23 22 24 44 45 46 47 25 26 48 27 49 27 50 51 52 53 54 55 56 57 58 1.4433 1.3695 1.3576 1.4313 1.2218 1.364 1.4254 1.3647 1.4251 1.4902 1.4663 1.4788 1.366 1.3792 1.0107 1.5487 1.5392 1.5518 1.1006 1.5414 1.4992 1.098 1.5348 1.4986 1.0998 1.0992 1.0982 1.0952 1.0986 1.5267 1.0973 1.3791 1.547 1.0984 1.0968 1.4886 1.4207 1.0956 1.097 1.3374 1.4637 1.3995 1.4092 1.096 1.0954 1.0932 1.0819 1.3995 1.3994 1.0867 1.3978 1.0854 1.3933 1.0932 1.0942 1.0941 1.0934 1.0947 1.0946 1.0935 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 23 26 27 10 10 12 14 14 22 9 9 9 12 12 13 8 8 8 11 11 18 6 6 6 11 11 14 9 9 9 10 10 34 6 6 6 8 8 36 1 1 1 8 8 20 7 7 10 6 6 6 17 17 39 14 14 17 15 15 15 16 16 41 9 9 21 16 16 22 13 13 13 44 44 45 1 1 18 7 7 19 2 2 3 19 19 26 22 22 27 4 4 24 5 5 25 2 2 2 50 50 51 4 4 4 53 53 54 5 5 5 56 56 57 1 2 4 5 6 6 6 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 21 28 29 30 12 15 15 22 43 43 12 13 31 13 31 31 11 18 32 18 32 32 11 14 33 14 33 33 10 34 35 34 35 35 8 36 37 36 37 37 8 20 38 20 38 38 10 16 16 17 39 40 39 40 40 17 19 19 16 41 42 41 42 42 21 23 23 22 24 24 44 45 46 45 46 46 18 47 47 19 25 25 3 18 18 26 48 48 27 49 49 24 27 27 25 26 26 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 115.622 115.423 116.965 116.9374 110.1274 111.7901 111.3721 109.7245 125.534 124.7413 110.2567 109.2806 107.4122 114.8213 107.4744 107.2894 111.7517 109.4832 106.0493 110.7345 108.147 110.5713 109.329 109.2464 109.5219 112.4265 109.0039 107.2635 111.6652 110.5502 108.9887 109.9248 109.726 105.8117 111.1579 110.4747 110.3073 109.407 109.4005 105.954 111.6908 105.9363 107.1876 113.0848 110.8027 107.8191 126.6669 108.2556 125.0012 111.2925 110.2068 110.3843 109.956 107.6908 107.1949 121.1267 107.7322 131.1366 110.8062 109.4946 109.4674 110.5519 108.7384 107.7188 122.4351 119.833 117.6608 106.776 134.4902 118.7337 110.3815 110.8586 112.0089 106.6396 107.8852 108.8741 125.5262 109.7233 124.7297 107.4902 129.9678 122.5417 127.5947 108.7422 123.6631 119.2566 120.3807 120.3627 117.6406 121.08 121.2794 118.9351 120.2801 120.7847 118.8071 120.1504 121.0425 108.1131 110.2112 110.2474 108.7433 108.7545 110.7051 108.2697 110.5155 110.6624 108.6358 108.6278 110.0649 108.2698 110.5356 110.6668 108.6239 108.6094 110.0696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 13 13 28 28 23 23 23 29 29 26 26 26 30 30 27 27 27 12 12 12 15 15 15 10 10 10 15 15 15 10 10 10 12 12 12 22 22 43 43 14 14 43 43 12 12 12 13 13 13 31 31 31 9 9 9 13 13 13 31 31 31 9 9 9 12 12 12 31 31 31 8 8 8 18 18 18 32 32 32 8 8 11 11 32 32 6 6 6 14 14 14 33 33 33 6 6 11 11 33 33 1 1 1 8 8 8 38 38 38 7 7 10 10 6 6 6 39 39 39 40 40 40 14 14 14 19 19 19 14 14 17 17 9 9 23 23 9 9 21 21 16 16 24 24 16 16 22 22 7 7 19 19 19 19 48 48 22 22 49 49 4 4 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 13 13 13 21 21 23 23 28 28 28 26 26 29 29 29 27 27 30 30 30 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 22 22 22 22 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 8 20 38 18 47 3 18 50 51 52 24 27 53 54 55 25 26 56 57 58 11 14 33 11 14 33 8 36 37 8 36 37 17 39 40 17 39 40 10 16 10 16 19 25 19 25 11 18 32 11 18 32 11 18 32 6 36 37 6 36 37 6 36 37 1 20 38 1 20 38 1 20 38 10 34 35 10 34 35 10 34 35 21 23 21 23 21 23 9 34 35 9 34 35 9 34 35 7 16 7 16 7 16 44 45 46 44 45 46 44 45 46 17 19 17 19 16 41 42 16 41 42 16 41 42 15 41 42 15 41 42 22 24 22 24 1 47 1 47 2 3 2 3 7 25 7 25 26 48 26 48 27 49 27 49 4 27 4 27 5 26 5 26 5 25 5 25 -40.9917 -164.5246 80.5498 10.5297 -171.0705 -0.0154 -179.9726 -179.8896 61.38 -61.1248 -90.0138 89.9976 -179.5696 61.5596 -60.6227 -90.003 90.0043 -179.5324 61.5996 -60.6053 63.1672 -173.4186 -56.2059 -172.4649 -49.0507 68.162 -63.7835 174.5597 57.7508 171.6079 49.9511 -66.8578 65.3143 -56.9465 -175.1642 -171.0165 66.7227 -51.495 -178.4283 -1.4942 1.7419 178.676 0.9575 -179.2495 -179.2111 0.5819 -48.9409 -171.9992 68.6861 78.1552 -44.9031 -164.2178 -165.7609 71.1809 -48.1339 55.9729 178.2504 -66.0894 -67.9778 54.2997 169.9598 172.7542 -64.9683 50.6919 58.8833 178.273 -60.5437 -176.6499 -57.2602 63.9231 -57.2788 62.1109 -176.7059 50.1693 -72.5505 171.5534 172.514 49.7941 -66.102 -66.1908 171.0894 55.1932 16.9913 -159.869 -106.6676 76.4721 133.479 -43.3813 -56.3472 66.729 -177.303 -177.8585 -54.7822 61.1857 63.3454 -173.5783 -57.6104 -165.0736 18.4814 -43.5152 140.0398 76.2965 -100.1484 -50.1126 67.822 -170.3477 -172.7644 -54.8297 67.0005 64.3803 -177.6851 -55.8548 -179.2694 1.4238 -2.2715 178.4217 -45.4943 -167.6963 74.4273 76.9113 -45.2907 -163.1671 -166.6055 71.1925 -46.6839 15.1278 136.7105 -105.2287 -165.7489 -44.1661 73.8946 -0.8329 179.2775 179.955 0.0654 1.9918 -176.1753 178.9168 0.7497 26.9724 -152.9869 -150.0359 30.0048 -0.064 -179.8758 179.8461 0.0343 179.9268 -0.0544 0.0474 -179.9339 -179.8593 0.2129 -0.0935 179.9788 179.9434 -0.0681 -0.0753 179.9132 -179.9207 0.0721 0.007 179.9997 -0.0119 179.9954 179.9997 0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 348 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 142492 LenC2= 21877 LenP2D= 65903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.33D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00522 0.00539 0.00674 0.00690 0.00906 0.00995 0.01014 0.01288 0.01312 0.01357 0.01414 0.01471 0.01593 0.01651 0.01772 0.01949 0.01966 0.02025 0.02036 0.02063 0.02087 0.02106 0.02142 0.02161 0.02167 0.02187 0.02253 0.02477 0.02678 0.03113 0.03280 0.03535 0.03636 0.03950 0.04060 0.04170 0.04355 0.04630 0.04697 0.04777 0.04950 0.05336 0.05505 0.05543 0.05551 0.05743 0.05872 0.06077 0.06133 0.06338 0.06626 0.07285 0.07987 0.08338 0.08712 0.08875 0.09125 0.09201 0.09466 0.10207 0.10214 0.10250 0.10703 0.10716 0.10762 0.10848 0.11631 0.13780 0.15138 0.15374 0.15755 0.15950 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16020 0.16035 0.16046 0.16081 0.16226 0.16274 0.17538 0.17773 0.19086 0.19632 0.21745 0.22673 0.22888 0.23463 0.23789 0.24104 0.24412 0.24900 0.24986 0.24995 0.24997 0.25005 0.25054 0.25249 0.26375 0.26785 0.27140 0.27298 0.27588 0.28604 0.28912 0.29174 0.29923 0.31593 0.31943 0.32596 0.33566 0.33585 0.33624 0.33789 0.33809 0.33840 0.33855 0.33930 0.33986 0.34033 0.34049 0.34145 0.34164 0.34211 0.34232 0.34274 0.34279 0.34287 0.34318 0.34341 0.34373 0.34411 0.34421 0.34467 0.34549 0.34788 0.34889 0.35203 0.35356 0.35807 0.38103 0.39088 0.39804 0.40858 0.41265 0.41547 0.41696 0.43719 0.45200 0.45774 0.45857 0.46425 0.48068 0.48104 0.49273 0.50405 0.51091 0.52135 0.53270 0.55467 0.93225 RFO step: Lambda=-1.30486924D-06. 1 2 3 0.00140314 0.00000149 0.00000000 0.00000238 0.00000216 0.00000216 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 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 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 2.86471 2.59721 2.67622 2.79452 2.38045 2.68622 2.79745 2.68038 2.79930 2.82500 2.79799 2.81319 2.65584 2.64903 1.92241 2.94329 2.91932 2.91986 2.09779 2.93800 2.87101 2.09398 2.92465 2.84638 2.13119 2.08814 2.09053 2.08744 2.12123 2.88544 2.08920 2.62998 2.92283 2.11627 2.08948 2.84773 2.73828 2.09349 2.09422 2.59721 2.78098 2.72542 2.68188 2.08506 2.08760 2.08492 2.06842 2.66460 2.65464 2.06848 2.65979 2.06803 2.71607 2.07842 2.08504 2.08476 2.08108 2.09234 2.08862 2.08086 2.09229 2.08763 2.04612 2.00368 1.98642 1.99435 1.91928 1.97166 1.97092 1.90065 2.19099 2.19120 1.92188 1.93060 1.89111 1.96524 1.88140 1.87082 1.94220 1.91315 1.88365 1.96080 1.87040 1.89089 1.90923 1.89348 1.90778 1.97773 1.87166 1.90314 1.93857 1.93475 1.88399 1.90007 1.92599 1.87968 1.94304 1.89569 1.94464 1.92757 1.88575 1.86583 1.91145 1.82727 1.84818 2.01898 1.92291 1.92519 2.17631 1.91137 2.19546 1.93876 1.94099 1.88153 1.90572 1.91979 1.87591 2.11627 1.87159 2.29533 1.90265 1.90626 1.90935 1.94147 1.93429 1.86934 2.10650 2.13510 2.04117 1.86776 2.34105 2.07435 1.91528 1.94266 1.92805 1.88983 1.88423 1.90244 2.19285 1.95718 2.13311 1.87337 2.27528 2.13444 2.12179 1.93925 2.22214 2.08151 2.13091 2.07070 2.05583 2.15120 2.07613 2.06876 2.10352 2.11031 2.05970 2.11340 2.10921 1.83192 1.92925 1.92752 1.93962 1.93713 1.89821 1.84360 1.92333 1.93289 1.91745 1.92851 1.91700 1.84159 1.92174 1.93253 1.91782 1.93075 1.91823 -0.63041 -2.80560 1.44261 0.09861 -3.05349 -0.01768 3.12187 -3.13469 1.05571 -1.04576 -1.97184 1.20669 -3.12838 1.08466 -1.04002 -2.02602 1.15985 -3.10839 1.10618 -1.01874 1.10148 -3.01638 -0.94304 -2.96228 -0.79695 1.27639 -1.10630 3.05086 1.00013 2.95704 0.83101 -1.21972 1.16960 -0.95684 -3.00909 -2.92170 1.23505 -0.81720 -3.13481 -0.00258 0.03358 -3.11739 -0.00271 3.12393 3.11208 -0.04446 -0.87640 -3.05608 1.17114 1.30705 -0.87263 -2.92860 -2.93019 1.17332 -0.88265 0.98315 3.09056 -1.15752 -1.18036 0.92706 2.96216 3.04293 -1.13284 0.90226 1.01996 3.07900 -1.00618 -3.10455 -1.04552 1.15249 -1.03843 1.02060 -3.06458 0.90050 -1.21432 3.01409 3.05320 0.93838 -1.11639 -1.15507 3.01330 0.95853 0.35104 -2.75859 -1.81783 1.35572 2.40249 -0.70714 -1.00168 1.13338 -3.09041 -3.11673 -0.98167 1.07773 1.06546 -3.08266 -1.02326 -2.92043 0.23205 -0.79655 2.35593 1.28648 -1.84422 -0.82430 1.26733 -2.89983 -2.92952 -0.83789 1.27813 1.15681 -3.03474 -0.91872 -3.13468 0.00677 -0.00259 3.13886 -0.85295 -2.97753 1.26473 1.29393 -0.83066 -2.87158 -2.93468 1.22392 -0.81701 0.30404 2.40712 -1.79838 -2.83737 -0.73429 1.34340 -0.00829 3.12365 3.13314 -0.01811 0.04861 -3.08148 -3.12327 0.02982 -0.00151 3.13789 -3.11228 0.02713 0.00675 -3.12137 -3.12694 0.02813 -3.14049 -0.01140 -0.00943 3.11966 -3.13810 -0.00434 -0.01339 3.12037 -3.12709 -0.02259 0.02657 3.13107 -3.11676 -0.01933 0.03232 3.12975 -0.04536 -3.14142 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0.00005 0.00014 0.00010 0.00000 0.00020 -0.00045 0.00027 -0.00007 -0.00002 -0.00004 0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00003 0.00001 0.00057 -0.00009 0.00011 0.00004 -0.00004 0.00010 0.00008 -0.00003 0.00011 0.00005 0.00031 -0.00011 0.00001 0.00019 0.00014 0.00015 0.00000 -0.00007 -0.00002 0.00003 -0.00009 0.00024 0.00007 -0.00004 -0.00015 -0.00003 0.00045 0.00030 0.00015 -0.00054 -0.00009 -0.00027 -0.00005 -0.00004 -0.00004 0.00033 -0.00018 -0.00003 -0.00003 -0.00008 0.00003 -0.00010 -0.00008 0.00027 0.00008 -0.00015 -0.00004 0.00023 -0.00015 0.00003 0.00008 -0.00017 0.00023 0.00007 -0.00040 0.00023 -0.00021 0.00003 0.00016 0.00005 0.00004 -0.00018 -0.00018 0.00032 -0.00004 0.00005 0.00011 -0.00016 -0.00018 -0.00002 0.00015 0.00011 0.00009 -0.00014 -0.00006 0.00004 0.00003 -0.00005 0.00004 0.00001 -0.00003 -0.00033 0.00008 0.00031 -0.00004 0.00002 -0.00022 0.00000 0.00022 -0.00003 0.00005 -0.00004 -0.00026 0.00025 0.00001 0.00008 0.00025 -0.00034 0.00012 0.00036 -0.00048 -0.00018 0.00022 -0.00005 -0.00026 0.00039 -0.00014 -0.00039 -0.00012 0.00003 0.00040 0.00056 -0.00046 -0.00024 0.00010 0.00030 0.00003 0.00005 -0.00024 -0.00011 0.00010 0.00020 -0.00001 0.00006 -0.00023 0.00002 0.00000 -0.00028 0.00055 0.00030 -0.00013 0.00029 0.00266 0.00247 0.00311 -0.00004 0.00030 0.00215 0.00220 0.00223 -0.00070 -0.00056 0.00284 0.00286 0.00295 -0.00003 0.00032 0.00024 0.00019 0.00055 0.00047 -0.00004 -0.00028 -0.00020 -0.00034 -0.00058 -0.00050 -0.00017 0.00000 0.00013 0.00014 0.00031 0.00044 -0.00103 -0.00228 0.00098 -0.00026 0.00227 0.00146 0.00025 -0.00056 0.00039 0.00055 0.00062 0.00044 0.00060 0.00068 0.00058 0.00074 0.00082 -0.00036 -0.00034 -0.00026 -0.00057 -0.00055 -0.00047 -0.00042 -0.00040 -0.00032 -0.00065 -0.00076 -0.00074 -0.00062 -0.00073 -0.00071 -0.00084 -0.00096 -0.00093 -0.00036 -0.00016 -0.00046 -0.00002 0.00018 -0.00012 -0.00073 -0.00053 -0.00083 -0.00015 -0.00058 -0.00057 -0.00101 0.00004 -0.00039 0.00037 0.00018 0.00040 0.00024 0.00005 0.00027 0.00019 0.00001 0.00023 -0.00183 -0.00038 -0.00170 -0.00026 -0.00174 -0.00029 -0.00144 -0.00129 -0.00143 -0.00146 -0.00131 -0.00145 -0.00117 -0.00102 -0.00116 0.00113 0.00133 -0.00013 0.00007 -0.00025 -0.00025 -0.00016 -0.00029 -0.00029 -0.00020 -0.00025 -0.00026 -0.00017 0.00044 0.00037 0.00032 0.00019 0.00011 0.00007 0.00007 -0.00037 0.00030 -0.00015 -0.00046 -0.00018 -0.00005 0.00023 -0.00026 0.00018 -0.00068 -0.00024 -0.00143 -0.00071 -0.00107 -0.00034 0.00085 0.00024 0.00036 -0.00025 0.00132 0.00052 0.00041 -0.00039 -0.00014 -0.00047 0.00045 0.00012 -0.00036 -0.00049 0.00040 0.00026 0.00004 0.00020 0.00038 0.00054 2.86460 2.59744 2.67651 2.79476 2.38111 2.68679 2.79749 2.68084 2.79929 2.82499 2.79819 2.81331 2.65617 2.64920 1.92242 2.94312 2.91935 2.91990 2.09780 2.93811 2.87127 2.09395 2.92484 2.84629 2.13146 2.08808 2.09054 2.08744 2.12143 2.88555 2.08922 2.62977 2.92277 2.11641 2.08949 2.84779 2.73842 2.09359 2.09422 2.59741 2.78053 2.72570 2.68181 2.08503 2.08756 2.08495 2.06839 2.66456 2.65460 2.06850 2.65982 2.06804 2.71665 2.07833 2.08515 2.08480 2.08104 2.09244 2.08869 2.08082 2.09240 2.08768 2.04643 2.00357 1.98643 1.99454 1.91942 1.97180 1.97092 1.90059 2.19097 2.19124 1.92179 1.93083 1.89117 1.96521 1.88125 1.87079 1.94265 1.91345 1.88379 1.96026 1.87031 1.89062 1.90918 1.89344 1.90774 1.97806 1.87148 1.90311 1.93853 1.93467 1.88402 1.89997 1.92591 1.87995 1.94312 1.89554 1.94459 1.92780 1.88560 1.86586 1.91153 1.82710 1.84841 2.01906 1.92251 1.92542 2.17610 1.91140 2.19563 1.93880 1.94103 1.88134 1.90554 1.92011 1.87587 2.11631 1.87170 2.29517 1.90247 1.90624 1.90950 1.94158 1.93438 1.86921 2.10644 2.13514 2.04120 1.86770 2.34108 2.07436 1.91525 1.94233 1.92813 1.89014 1.88420 1.90246 2.19263 1.95718 2.13333 1.87335 2.27533 2.13440 2.12153 1.93950 2.22215 2.08160 2.13116 2.07036 2.05595 2.15156 2.07565 2.06857 2.10374 2.11026 2.05944 2.11380 2.10908 1.83153 1.92913 1.92755 1.94002 1.93769 1.89775 1.84337 1.92342 1.93319 1.91748 1.92856 1.91676 1.84148 1.92183 1.93273 1.91781 1.93081 1.91800 -0.63039 -2.80560 1.44233 0.09916 -3.05319 -0.01780 3.12216 -3.13203 1.05818 -1.04265 -1.97187 1.20699 -3.12623 1.08686 -1.03778 -2.02673 1.15929 -3.10555 1.10904 -1.01579 1.10144 -3.01606 -0.94280 -2.96208 -0.79640 1.27686 -1.10633 3.05058 0.99993 2.95670 0.83043 -1.22022 1.16943 -0.95684 -3.00896 -2.92156 1.23536 -0.81676 -3.13584 -0.00486 0.03456 -3.11765 -0.00045 3.12539 3.11233 -0.04502 -0.87601 -3.05553 1.17176 1.30749 -0.87203 -2.92793 -2.92961 1.17406 -0.88184 0.98279 3.09022 -1.15778 -1.18093 0.92651 2.96169 3.04251 -1.13324 0.90194 1.01932 3.07823 -1.00692 -3.10517 -1.04625 1.15178 -1.03927 1.01964 -3.06551 0.90014 -1.21448 3.01363 3.05318 0.93856 -1.11652 -1.15579 3.01277 0.95770 0.35090 -2.75917 -1.81841 1.35471 2.40253 -0.70754 -1.00132 1.13356 -3.09000 -3.11649 -0.98161 1.07800 1.06565 -3.08266 -1.02304 -2.92226 0.23167 -0.79825 2.35567 1.28474 -1.84451 -0.82574 1.26604 -2.90126 -2.93099 -0.83920 1.27668 1.15564 -3.03576 -0.91987 -3.13355 0.00810 -0.00272 3.13893 -0.85319 -2.97778 1.26457 1.29364 -0.83095 -2.87178 -2.93494 1.22366 -0.81718 0.30448 2.40748 -1.79806 -2.83718 -0.73418 1.34347 -0.00822 3.12328 3.13344 -0.01826 0.04815 -3.08166 -3.12332 0.03005 -0.00177 3.13807 -3.11296 0.02689 0.00531 -3.12208 -3.12801 0.02779 -3.13963 -0.01116 -0.00907 3.11941 -3.13678 -0.00382 -0.01298 3.11998 -3.12723 -0.02306 0.02702 3.13119 -3.11712 -0.01983 0.03272 3.13001 -0.04533 -3.14123 3.13444 0.03854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000560 0.000048 0.009096 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.679019e-06 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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 24 24 25 25 26 28 28 28 29 29 29 30 30 30 13 21 23 28 23 26 29 27 30 10 12 15 14 22 43 9 12 13 31 11 18 32 11 14 33 34 35 36 37 20 38 16 17 39 40 17 19 41 42 21 23 22 24 44 45 46 47 25 26 48 27 49 27 50 51 52 53 54 55 56 57 58 1.5159 1.3744 1.4162 1.4788 1.2597 1.4215 1.4803 1.4184 1.4813 1.4949 1.4806 1.4887 1.4054 1.4018 1.0173 1.5575 1.5448 1.5451 1.1101 1.5547 1.5193 1.1081 1.5477 1.5062 1.1278 1.105 1.1063 1.1046 1.1225 1.5269 1.1056 1.3917 1.5467 1.1199 1.1057 1.507 1.449 1.1078 1.1082 1.3744 1.4716 1.4422 1.4192 1.1034 1.1047 1.1033 1.0946 1.41 1.4048 1.0946 1.4075 1.0944 1.4373 1.0999 1.1034 1.1032 1.1013 1.1072 1.1052 1.1011 1.1072 1.1047 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 23 26 27 10 10 12 14 14 22 9 9 9 12 12 13 8 8 8 11 11 18 6 6 6 11 11 14 9 9 9 10 10 34 6 6 6 8 8 36 1 1 1 8 8 20 7 7 10 6 6 6 17 17 39 14 14 17 15 15 15 16 16 41 9 9 21 16 16 22 13 13 13 44 44 45 1 1 18 7 7 19 2 2 3 19 19 26 22 22 27 4 4 24 5 5 25 2 2 2 50 50 51 4 4 4 53 53 54 5 5 5 56 56 57 1 2 4 5 6 6 6 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 21 28 29 30 12 15 15 22 43 43 12 13 31 13 31 31 11 18 32 18 32 32 11 14 33 14 33 33 10 34 35 34 35 35 8 36 37 36 37 37 8 20 38 20 38 38 10 16 16 17 39 40 39 40 40 17 19 19 16 41 42 41 42 42 21 23 23 22 24 24 44 45 46 45 46 46 18 47 47 19 25 25 3 18 18 26 48 48 27 49 49 24 27 27 25 26 26 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 117.2343 114.8023 113.8133 114.2676 109.9666 112.9677 112.9253 108.8994 125.5345 125.5466 110.1154 110.6152 108.3524 112.6002 107.7965 107.1901 111.2799 109.6152 107.925 112.3456 107.1661 108.34 109.3906 108.4887 109.3075 113.3155 107.2382 109.0417 111.0717 110.8529 107.9449 108.8657 110.3511 107.6979 111.3278 108.6151 111.4194 110.4418 108.0453 106.9041 109.518 104.6948 105.8932 115.6793 110.1748 110.3053 124.6934 109.5134 125.7908 111.0826 111.2107 107.8036 109.1895 109.9961 107.4818 121.2533 107.2343 131.5124 109.0138 109.2207 109.3978 111.2383 110.8264 107.1055 120.6935 122.332 116.9506 107.0145 134.1321 118.8513 109.7377 111.3062 110.4689 108.2792 107.9585 109.0017 125.6408 112.1381 122.2183 107.3362 130.3639 122.2944 121.5695 111.111 127.3194 119.262 122.0921 118.6422 117.7906 123.2544 118.9535 118.5309 120.5226 120.9119 118.0123 121.0892 120.849 104.9615 110.5377 110.4387 111.132 110.9893 108.7596 105.6307 110.1985 110.7467 109.8617 110.4954 109.836 105.5153 110.1073 110.7257 109.8831 110.6237 109.9068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 21 13 13 28 28 23 23 23 29 29 26 26 26 30 30 27 27 27 12 12 12 15 15 15 10 10 10 15 15 15 10 10 10 12 12 12 22 22 43 43 14 14 43 43 12 12 12 13 13 13 31 31 31 9 9 9 13 13 13 31 31 31 9 9 9 12 12 12 31 31 31 8 8 8 18 18 18 32 32 32 8 8 11 11 32 32 6 6 6 14 14 14 33 33 33 6 6 11 11 33 33 1 1 1 8 8 8 38 38 38 7 7 10 10 6 6 6 39 39 39 40 40 40 14 14 14 19 19 19 14 14 17 17 9 9 23 23 9 9 21 21 16 16 24 24 16 16 22 22 7 7 19 19 19 19 48 48 22 22 49 49 4 4 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 13 13 13 21 21 23 23 28 28 28 26 26 29 29 29 27 27 30 30 30 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 22 22 22 22 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 8 20 38 18 47 3 18 50 51 52 24 27 53 54 55 25 26 56 57 58 11 14 33 11 14 33 8 36 37 8 36 37 17 39 40 17 39 40 10 16 10 16 19 25 19 25 11 18 32 11 18 32 11 18 32 6 36 37 6 36 37 6 36 37 1 20 38 1 20 38 1 20 38 10 34 35 10 34 35 10 34 35 21 23 21 23 21 23 9 34 35 9 34 35 9 34 35 7 16 7 16 7 16 44 45 46 44 45 46 44 45 46 17 19 17 19 16 41 42 16 41 42 16 41 42 15 41 42 15 41 42 22 24 22 24 1 47 1 47 2 3 2 3 7 25 7 25 26 48 26 48 27 49 27 49 4 27 4 27 5 26 5 26 5 25 5 -36.1201 -160.7489 82.6557 5.6498 -174.9522 -1.0128 178.8702 -179.6045 60.4875 -59.9177 -112.9781 69.1385 -179.2432 62.1467 -59.5886 -116.0826 66.4544 -178.0977 63.3797 -58.3695 63.1099 -172.826 -54.0322 -169.726 -45.6618 73.1319 -63.386 174.8013 57.3031 169.4262 47.6135 -69.8847 67.013 -54.8229 -172.4081 -167.401 70.7631 -46.8221 -179.6111 -0.1481 1.9239 -178.613 -0.1555 178.9879 178.3092 -2.5474 -50.2139 -175.1004 67.1012 74.8884 -49.9981 -167.7965 -167.8874 67.2262 -50.5722 56.3301 177.0763 -66.3212 -67.6295 53.1167 169.7192 174.347 -64.9069 51.6956 58.4396 176.4135 -57.6499 -177.8777 -59.9039 66.0328 -59.4978 58.476 -175.5873 51.5948 -69.5754 172.6947 174.9354 53.7652 -63.9647 -66.1804 172.6495 54.9196 20.1134 -158.0556 -104.1542 77.6768 137.6526 -40.5163 -57.3922 64.9379 -177.0673 -178.5754 -56.2453 61.7495 61.0464 -176.6235 -58.6286 -167.3286 13.2954 -45.639 134.9849 73.71 -105.666 -47.2289 72.6127 -166.148 -167.8492 -48.0077 73.2316 66.2806 -173.8778 -52.6386 -179.6039 0.3879 -0.1482 179.8436 -48.8702 -170.5999 72.4636 74.1365 -47.5931 -164.5296 -168.145 70.1254 -46.8112 17.42 137.9177 -103.0396 -162.5695 -42.0717 76.9709 -0.4751 178.9719 179.5155 -1.0375 2.7853 -176.5556 -178.9503 1.7088 -0.0867 179.7879 -178.3204 1.5543 0.3865 -178.8414 -179.1604 1.6117 -179.9366 -0.6531 -0.5403 178.7432 -179.8 -0.2487 -0.7673 178.784 -179.1693 -1.2944 1.5224 179.3973 -178.577 -1.1076 1.8518 179.3213 -2.5992 -179.9904 179.5682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.2564999999997 AuxInfo=1/0/N:20,29,30,28,17,15,11,24,25,12,21,13,16,9,19,8,18,22,10,26,27,14,23,7,6,3,4,5,2,1/CRV:8.3,9.3,11.3,13.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1/rA:58OOO1OONNCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s9s10;s6s8;s1s8;s7s10;s6;s14;s15s16;s9;s16;s13;s1s18;s7s19;s2s3s18;s19;s22;s4s24;s5s25s26;s2;s4;s5;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s7;s20;s20;s20;s21;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2679376 0.0711976 0.0613168 -14.03582 -13.99657 -10.01946 -9.95822 -9.95562 -9.94992 -9.94161 -9.94090 -9.93819 -9.92879 -9.92654 -9.92597 -9.92494 -9.92423 -9.92031 -9.91215 -9.91135 -9.90363 -9.90165 -9.89586 -9.89225 -9.89003 -9.88970 -9.88596 -9.88194 -1.03081 -0.99593 -0.97470 -0.95439 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356 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80907 -18.80003 -18.76067 -18.75821 -18.74988 -14.03582 -13.99657 -10.01946 -9.95822 -9.95562 -9.94992 -9.94161 -9.94090 -9.93819 -9.92879 -9.92654 -9.92597 -9.92494 -9.92423 -9.92031 -9.91215 -9.91135 -9.90363 -9.90165 -9.89586 -9.89225 -9.89003 -9.88970 -9.88596 -9.88194 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -1.0418 -0.4420 -3.8039 3.9686 -189.7344 -159.3555 -177.4151 5.6448 15.4947 -12.4102 -14.2327 16.1462 -1.9134 5.6448 15.4947 -12.4102 44.8234 25.4157 3.7804 13.1309 0.3837 -42.1634 16.3316 -6.7895 -52.7626 1.5923 -17015.1708 -3868.5687 -1164.5120 102.6789 381.9531 -41.4022 -141.9889 14.0373 2.7894 -3336.6787 -3015.3873 -892.5772 -360.4958 135.6853 -49.7997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2564999999997 AuxInfo=1/0/N:20,29,30,28,17,15,11,24,25,12,21,13,16,9,19,8,18,22,10,26,27,14,23,7,6,3,4,5,2,1/CRV:8.3,9.3,11.3,13.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1/rA:58OOO1OONNCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s9s10;s6s8;s1s8;s7s10;s6;s14;s15s16;s9;s16;s13;s1s18;s7s19;s2s3s18;s19;s22;s4s24;s5s25s26;s2;s4;s5;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s7;s20;s20;s20;s21;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2647875 0.0691720 0.0594316 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= 336 336 337 337 339 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F 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= 27966 NPrTT= 142492 LenC2= 21694 LenP2D= 65276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.77D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 335 335 337 337 337 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1376.55448825332 -1376.60561841586 -0.051130162536 -1376.88448166441 -0.278863248552 -1375.79527671656 1.089204947844 -1376.92350393870 -1.128227222132 -1377.03075030810 -0.107246369399 -1377.03267253764 -0.001922229550 -1377.03296619623 -0.000293658581 -1377.03305868513 -0.000092488908 -1377.03306733361 -0.000008648475 -1377.03308448493 -0.000017151317 -1377.03308436774 0.000000117183 -1377.03308500725 -0.000000639507 -1377.03308522250 -0.000000215256 -1377.03308524854 -0.000000026039 -1377.03308525047 -0.000000001923 -1377.03308525068 -0.000000000212 -1377.03308525072 -0.000000000038 -1377.03308525066 0.000000000054 -1377.03308525 19 1.372522249562e+03 -9.122346424256e+03 3.418819328352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232157. IVT= 403858 IEndB= 403858 NGot= 2818572288 MDV= 799089600 LenX= 799089600 LenY= 798962423 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.09856284e-01 -1.73912209e-01 -1.49655602e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 8 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 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 -0.014975704 0.003767880 0.009409064 0.006120334 0.001587192 -0.026437385 -0.016356471 0.046015880 0.030488119 0.035352490 -0.006509620 -0.022266553 0.017480152 0.016280275 0.033717636 0.005894580 -0.004556643 0.004869652 -0.008565951 0.033967513 0.002613064 0.002174873 0.004607289 0.003875716 0.001553934 -0.011542016 -0.003267703 0.002931880 -0.001434565 0.013661065 0.000120111 0.000583978 0.000357147 -0.006174990 0.000916702 0.012398411 0.018441555 -0.028349771 -0.014423276 -0.010028886 -0.022000486 -0.006362567 0.009999979 -0.000329760 0.010098081 -0.010782102 -0.015619440 -0.004695297 -0.003499425 -0.001244186 -0.000004507 0.009938257 0.009388146 -0.020198793 0.015102046 -0.020410221 0.000877291 -0.004133364 0.000321851 0.002508230 -0.016026342 -0.010507980 0.022044227 0.007257023 0.025967647 0.003400524 0.010164742 -0.052508679 0.001623930 -0.004632007 -0.004448149 -0.000588746 -0.008199924 0.001653056 -0.002718223 -0.022186517 -0.024135090 -0.001935023 -0.021843506 0.015044698 -0.007492296 -0.001356495 0.020748994 -0.010081555 0.005056817 -0.001419854 0.014299487 0.010191768 0.004103386 -0.011172351 -0.006196284 -0.001693051 -0.001285801 -0.001341908 0.005949803 -0.003671007 -0.006015702 0.004134741 -0.015374381 0.001348951 -0.003628088 0.003057772 0.000073404 0.006814144 -0.002585716 0.002234411 -0.006503125 0.001709927 -0.004221830 0.005341860 -0.013889350 0.007356213 0.003814420 0.000287983 0.002787719 0.002483708 -0.013468858 -0.006291303 -0.003727384 0.001352445 0.004408038 -0.005518241 -0.004260493 -0.000853243 -0.006853368 0.005029049 -0.002856940 0.005553698 0.000928905 0.000324453 -0.000212218 0.005818010 -0.004952841 -0.001200069 -0.004992907 0.005323135 -0.002039826 -0.001780429 -0.004089627 0.007700678 0.003214242 0.003979560 -0.005073392 0.000415954 0.002382658 0.007044144 0.001295050 0.001354115 -0.003343806 -0.005322813 0.001248003 0.006168025 0.005130117 -0.004504588 0.004844088 0.003844634 0.005292027 -0.001524639 -0.002576913 -0.005968759 -0.006259895 0.005630683 -0.001395270 0.006053055 0.006989101 0.002917544 0.002979042 0.004363209 -0.004924188 0.004401160 -0.008136691 0.003563393 -0.005643493 -0.006319089 0.052508679 0.011550188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1377.06979114798 -1377.07006334634 -0.000272198354 -1377.07006060809 0.000002738245 -1377.07006554773 -0.000004939639 -1377.07026993402 -0.000204386290 -1377.07026880953 0.000001124487 -1377.07027063909 -0.000001829560 -1377.07027074540 -0.000000106311 -1377.07027082892 -0.000000083513 -1377.07027083168 -0.000000002759 -1377.07027083204 -0.000000000366 -1377.07027083212 -0.000000000082 -1377.07027083216 -0.000000000035 -1377.07027083 13 1.370466750424e+03 -9.048281205093e+03 3.383169787669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232157. IVT= 403858 IEndB= 403858 NGot= 2818572288 MDV= 799089600 LenX= 799089600 LenY= 798962423 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807155 -18.799587 -18.770743 -18.768022 -18.746128 -14.039193 -14.000194 -10.019188 -9.968697 -9.965826 -9.949486 -9.947231 -9.945443 -9.945123 -9.935338 -9.932572 -9.931556 -9.931054 -9.930042 -9.926553 -9.920208 -9.919479 -9.915340 -9.903046 -9.902339 -9.900415 -9.900224 -9.896973 -9.896548 -9.893156 -0.994905 -0.982548 -0.951011 -0.930666 -0.917002 -0.896324 -0.857690 -0.766236 -0.760146 -0.741789 -0.725234 -0.710482 -0.684635 -0.672376 -0.665331 -0.652348 -0.647592 -0.619074 -0.613570 -0.603246 -0.584217 -0.571514 -0.560985 -0.553783 -0.540807 -0.520034 -0.509394 -0.494374 -0.484376 -0.479390 -0.467765 -0.456387 -0.450260 -0.440223 -0.437096 -0.425367 -0.419723 -0.414898 -0.412485 -0.404985 -0.400067 -0.396887 -0.392706 -0.388687 -0.386546 -0.385283 -0.381994 -0.378726 -0.371237 -0.369663 -0.366304 -0.363467 -0.360590 -0.359112 -0.350054 -0.348523 -0.344161 -0.340902 -0.336227 -0.326676 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2.785819 2.754678 2.774404 2.673619 2.665543 2.810452 2.723354 2.724840 2.693098 2.706329 2.742355 2.856206 2.725475 2.720777 2.792887 2.776164 2.710933 2.834226 2.873801 2.698256 2.945491 2.807115 2.741784 2.723324 2.708535 2.893691 2.991699 3.030671 2.937900 3.019181 2.948746 2.982061 2.978263 2.896447 2.948082 2.998130 3.014555 3.368078 3.706926 3.356811 3.234290 4.165491 4.904044 5.225152 5.390981 5.396067 5.370949 57.406223 57.407412 57.410448 57.400134 57.407292 57.391911 57.393648 57.400601 57.408958 57.412247 57.412089 57.408552 57.392481 57.394533 57.395472 57.391459 57.397587 57.394289 57.392114 57.392895 57.397757 57.392332 57.388851 80.071867 80.072482 105.847323 105.845161 105.842487 105.839391 105.839588 1.370466750424D+03 PT10583.500S Tue Sep 5 12:25:49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13230 0.85936 0.94738 0.89032 1.18018 1.03417 1.23736 0.33825 0.17800 0.40884 1.13230 0.85934 0.94722 0.87336 1.26643 1.08591 1.10842 0.46679 0.25101 0.25937 1.13246 0.85922 0.97182 0.84191 1.03596 1.22466 1.14543 0.36353 0.33948 0.31415 1.13214 0.85961 0.92880 0.88826 1.09648 1.32695 1.06900 0.27793 0.42998 0.26355 1.13214 0.85961 0.92900 0.88803 1.14975 1.21481 1.12723 0.27915 0.34129 0.35102 1.15939 0.83080 0.82772 0.80004 0.90539 0.90203 1.20830 0.05234 0.04081 0.37571 1.15904 0.83112 0.82324 0.72600 0.99464 1.00218 1.16246 0.15487 0.15448 0.44002 1.17427 0.81399 0.71644 0.62406 0.90749 0.87059 0.86084 0.14380 0.01440 0.04648 1.17423 0.81395 0.71689 0.62338 0.86287 0.87562 0.91727 0.01892 -0.00571 0.17528 1.17428 0.81392 0.72660 0.58300 0.88908 0.81092 0.92852 0.02198 -0.01757 0.12346 1.17426 0.81402 0.72371 0.64362 0.85972 0.90367 0.91330 0.08285 0.21164 0.20980 1.17427 0.81408 0.72819 0.66828 0.80827 0.94004 0.91077 0.03886 0.21044 0.20039 1.17439 0.81403 0.74466 0.54137 0.83039 0.85717 0.87924 0.07147 0.02416 0.09448 1.17423 0.81378 0.75021 0.35391 0.92849 0.84374 0.84587 -0.04118 0.00264 0.19892 1.17430 0.81416 0.73238 0.62525 0.85182 0.89195 0.90061 0.05088 0.16263 0.18432 1.17418 0.81382 0.73839 0.38421 0.89783 0.90915 0.85308 -0.08261 0.00380 0.21019 1.17419 0.81415 0.72250 0.63176 0.88147 0.89950 0.92290 0.12059 0.17163 0.17924 1.17418 0.81392 0.74210 0.35738 0.88474 0.89389 0.88989 0.08524 -0.07360 0.00338 1.17420 0.81373 0.74779 0.42202 0.93362 0.91050 0.82850 -0.06216 -0.19579 0.20774 1.17418 0.81427 0.72580 0.69911 0.92716 0.87332 0.93703 0.22445 0.14772 0.24622 1.17441 0.81391 0.76875 0.51333 0.89045 0.77611 0.90453 0.18946 0.11161 0.15964 1.17422 0.81383 0.75761 0.27581 0.83616 0.95447 0.84727 -0.00662 -0.06887 0.18851 1.17447 0.81375 0.79797 0.25361 0.76269 0.93724 0.80921 0.18479 0.13170 0.08194 1.17429 0.81394 0.74336 0.56864 0.91178 0.93939 0.79526 0.15551 0.23674 0.26022 1.17425 0.81404 0.73942 0.55120 0.91018 0.93633 0.81906 0.11956 0.21688 0.26188 1.17430 0.81386 0.76350 0.30603 0.79587 0.93231 0.86125 -0.00229 -0.04593 0.20646 1.17431 0.81388 0.76421 0.31573 0.86014 0.88095 0.84585 -0.03093 -0.03345 0.19069 1.17427 0.81433 0.75058 0.65574 0.98237 0.71713 0.96939 0.20158 0.05874 0.19702 1.17431 0.81431 0.74859 0.66835 0.96142 0.96133 0.73616 0.19803 0.18857 0.07987 1.17431 0.81431 0.74859 0.66844 0.90451 0.94042 0.81412 0.15906 0.18236 0.12493 0.51787 0.24115 0.51635 0.20552 0.51963 0.26664 0.51414 0.22388 0.51965 0.28848 0.52146 0.24377 0.52026 0.28490 0.51984 0.21787 0.52029 0.28182 0.52036 0.25922 0.51660 0.27075 0.51653 0.25370 0.49786 0.20123 0.51147 0.24712 0.51333 0.26407 0.51444 0.25575 0.51700 0.20654 0.51695 0.22720 0.51663 0.23021 0.51657 0.25008 0.51484 0.24802 0.51422 0.24356 0.51809 0.25503 0.51947 0.26932 0.51741 0.24953 0.51797 0.25432 0.51978 0.27183 0.51717 0.24807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O 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 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 -0.206145 -0.250167 -0.228620 -0.272720 -0.272043 -0.102516 -0.448051 -0.172375 -0.172694 -0.054180 -0.536587 -0.493574 -0.031351 0.129384 -0.388301 0.097957 -0.517930 0.228885 0.219847 -0.769264 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0.26910 0.50973 0.23943 0.51447 0.26111 0.51305 0.27042 0.50892 0.23478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O 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 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 -0.223732 -0.299884 -0.267144 -0.307050 -0.304716 -0.120592 -0.487322 -0.175978 -0.148655 -0.050010 -0.527607 -0.473778 -0.015746 0.153209 -0.378307 0.116103 -0.505251 0.226673 0.186121 -0.751612 -0.272015 0.240683 0.073561 -0.592041 -0.530378 0.203779 0.230013 -0.502341 -0.529074 -0.529227 0.240591 0.257371 0.196391 0.247691 0.211285 0.226710 0.189913 0.265496 0.195492 0.211813 0.210961 0.225597 0.303636 0.243231 0.223478 0.225499 0.279232 0.255540 0.255525 0.224292 0.240202 0.242005 0.224282 0.217991 0.250835 0.224422 0.216535 0.256301 0.00000 9.51095110e-02 -4.64462816e-01 -1.15194410e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2417 -1.1805 -2.9279 3.1662 -192.0202 -161.5646 -176.3388 12.7923 15.3374 -8.8657 -15.3790 15.0766 0.3024 12.7923 15.3374 -8.8657 220.7231 25.3564 18.5378 -1.5611 -29.1236 -33.6657 22.9015 -1.2741 -39.7828 2.5361 -17510.1948 -3895.7117 -1135.1378 539.7179 558.7907 -172.0134 -134.6188 49.1219 -16.7223 -3701.2030 -3076.5778 -893.5355 -314.7791 105.2724 -64.5151 0 -1377.0702708 5.737E-9 9.642E-5 -11.433896,11.209077,0.224819,9.5107357,11.4029808,-6.591422 C01 [X(C23H28N2O5)] 0.0951095 -0.4644628 -1.1519441 @ 0.000038839 -0.000142059 -0.000077297 0.000146811 -0.000002691 -0.000055764 -0.000347184 0.000317669 0.000303736 0.000257423 -0.000136616 0.000034707 0.000135774 0.000199881 0.000012258 0.000027103 0.000045935 0.000012555 0.000038652 0.000153084 -0.000174208 0.000014351 0.000102408 -0.000009329 0.000019931 -0.000245451 -0.000088208 0.000105883 0.000010324 0.000085552 -0.000025958 0.000125411 0.000079999 -0.000076467 -0.000054352 0.000029144 -0.000060355 -0.000011967 0.000073359 -0.000032086 -0.000267781 0.000081806 0.000052970 -0.000047081 0.000038629 -0.000127180 0.000122161 -0.000034805 -0.000011733 0.000003614 0.000009409 -0.000039439 0.000254351 -0.000025664 0.000082330 -0.000082754 -0.000016374 -0.000049702 -0.000048891 0.000037009 -0.000065151 0.000118427 0.000101714 0.000001452 0.000051153 0.000106971 0.000304335 -0.000554965 -0.000243952 -0.000021706 0.000020997 -0.000042553 -0.000061431 -0.000022965 0.000040392 -0.000245888 -0.000129865 -0.000004147 -0.000139062 0.000056036 -0.000065421 0.000000197 0.000149806 -0.000143529 0.000008285 -0.000015203 -0.000019939 0.000004891 0.000017361 0.000057183 0.000007138 -0.000018569 -0.000001780 -0.000003317 0.000024101 0.000020374 -0.000019975 0.000029210 -0.000057312 -0.000011765 -0.000018084 -0.000031721 -0.000003511 -0.000011461 -0.000018925 0.000023254 0.000003680 -0.000005753 -0.000008487 0.000021910 -0.000041418 0.000010633 0.000019605 -0.000035242 0.000018214 0.000008774 -0.000029321 -0.000023121 0.000016145 -0.000012965 0.000015074 -0.000028021 -0.000007608 0.000016718 -0.000002851 -0.000010787 -0.000003297 -0.000003990 0.000001594 0.000031555 0.000001977 -0.000007860 0.000017731 0.000033964 -0.000013036 -0.000002187 -0.000008696 -0.000007168 0.000009800 -0.000024525 -0.000001087 0.000024485 0.000004973 0.000012597 0.000045275 0.000004409 0.000008423 -0.000005057 -0.000065017 0.000023863 -0.000026760 0.000004104 0.000038273 -0.000019618 0.000009543 0.000074821 -0.000011817 0.000009885 -0.000015578 -0.000002387 -0.000005530 0.000025623 -0.000012764 0.000007035 0.000037276 -0.000007754 -0.000012839 0.000005799 0.000009125 0.000015020 -0.000022963 -0.000003071 -0.000000732 -0.000031351 384.2564999999997 AuxInfo=1/0/N:20,29,30,28,17,15,11,24,25,12,21,13,16,9,19,8,18,22,10,26,27,14,23,7,6,3,4,5,2,1/CRV:8.3,9.3,11.3,13.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1/rA:58OOO1OONNCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s9s10;s6s8;s1s8;s7s10;s6;s14;s15s16;s9;s16;s13;s1s18;s7s19;s2s3s18;s19;s22;s4s24;s5s25s26;s2;s4;s5;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s7;s20;s20;s20;s21;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000161345 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H28N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.2564999999997 0 1 AuxInfo=1/0/N:20,29,30,28,17,15,11,24,25,12,21,13,16,9,19,8,18,22,10,26,27,14,23,7,6,3,4,5,2,1/CRV:8.3,9.3,11.3,13.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1/rA:58OOO1OONNCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s9s10;s6s8;s1s8;s7s10;s6;s14;s15s16;s9;s16;s13;s1s18;s7s19;s2s3s18;s19;s22;s4s24;s5s25s26;s2;s4;s5;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s7;s20;s20;s20;s21;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29854.inp" -scrdir="/scratch/" chk=000161345-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 000161345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000560 0.000097 0.029981 0.006134 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.266853e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2917.5743898451 356 832 356 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C23H28N2O5 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 0 384.2564999999997 AuxInfo=1/0/N:20,29,30,28,17,15,11,24,25,12,21,13,16,9,19,8,18,22,10,26,27,14,23,7,6,3,4,5,2,1/CRV:8.3,9.3,11.3,13.3,15.3,17.3,18.3,20.3,21.3,22.3,23.3,26.1/rA:58OOO1OONNCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s9s10;s6s8;s1s8;s7s10;s6;s14;s15s16;s9;s16;s13;s1s18;s7s19;s2s3s18;s19;s22;s4s24;s5s25s26;s2;s4;s5;s8;s9;s10;s11;s11;s12;s12;s13;s15;s15;s17;s17;s7;s20;s20;s20;s21;s24;s25;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2647875 0.0691720 0.0594316 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= 27966 NPrTT= 142492 LenC2= 21694 LenP2D= 65276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.77D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 335 335 337 337 337 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1376.62337317590 -1376.76772174310 -0.144348567202 -1376.86335111717 -0.095629374074 -1376.00928829783 0.854062819342 -1376.99478545175 -0.985497153919 -1377.06304405569 -0.068258603940 -1377.06946661097 -0.006422555282 -1377.06991763751 -0.000451026542 -1377.07000495823 -0.000087320717 -1377.07002942755 -0.000024469318 -1377.07026545002 -0.000236022470 -1377.07026328444 0.000002165578 -1377.07026641213 -0.000003127689 -1377.07026639485 0.000000017277 -1377.07026647456 -0.000000079706 -1377.07026647928 -0.000000004723 -1377.07026647968 -0.000000000401 -1377.07026647982 -0.000000000136 -1377.07026647981 0.000000000005 -1377.07026648 19 1.370466753470e+03 -9.048281240796e+03 3.383169831001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2042232749. IVT= 404450 IEndB= 404450 NGot= 2818572288 MDV= 799089008 LenX= 799089008 LenY= 798961831 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= 63546 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2041845478. 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.71D-14 1.00D-09 XBig12= 6.03D+02 1.29D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 2.28D+02 2.41D+00. 174 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 6.65D-01 5.17D-02. 174 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 3.94D-04 1.29D-03. 111 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 4.72D-08 1.24D-05. 11 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 4.58D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 1.94D-15 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 821 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.458 12.957 300.351 8.507 -8.967 192.027 590.201 5.333 559.958 11.248 -28.098 355.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7453.200S Tue Sep 5 12:41:37 2017 -18.80716 -18.79959 -18.77074 -18.76802 -18.74613 -14.03919 -14.00019 -10.01919 -9.96870 -9.96583 -9.94949 -9.94723 -9.94544 -9.94512 -9.93534 -9.93257 -9.93155 -9.93105 -9.93004 -9.92655 -9.92021 -9.91948 -9.91534 -9.90305 -9.90234 -9.90042 -9.90022 -9.89697 -9.89655 -9.89315 -0.99490 -0.98255 -0.95101 -0.93067 -0.91700 -0.89632 -0.85769 -0.76624 -0.76014 -0.74179 -0.72523 -0.71048 -0.68463 -0.67238 -0.66533 -0.65235 -0.64759 -0.61907 -0.61357 -0.60325 -0.58422 -0.57151 -0.56099 -0.55378 -0.54081 -0.52003 -0.50939 -0.49437 -0.48438 -0.47939 -0.46776 -0.45639 -0.45026 -0.44022 -0.43710 -0.42537 -0.41972 -0.41490 -0.41249 -0.40498 -0.40007 -0.39689 -0.39271 -0.38869 -0.38655 -0.38528 -0.38199 -0.37873 -0.37124 -0.36966 -0.36630 -0.36347 -0.36059 -0.35911 -0.35005 -0.34852 -0.34416 -0.34090 -0.33623 -0.32668 -0.32187 -0.31457 -0.31031 -0.30270 -0.30151 -0.29835 -0.28811 -0.28297 -0.28069 -0.27367 -0.26336 -0.24847 -0.23902 -0.22843 -0.21961 -0.20538 -0.20387 -0.18347 -0.17533 -0.16919 -0.06910 -0.03848 -0.00780 0.02516 0.03139 0.04154 0.04408 0.04572 0.05235 0.06496 0.06677 0.08041 0.08843 0.09337 0.09479 0.09740 0.09755 0.10661 0.11266 0.11587 0.11775 0.12524 0.12642 0.13020 0.13510 0.13886 0.14322 0.14437 0.15072 0.15317 0.15765 0.16031 0.16338 0.16583 0.17025 0.17269 0.17452 0.17583 0.17614 0.17714 0.18031 0.18444 0.18480 0.18581 0.19037 0.19532 0.20118 0.20197 0.20709 0.21218 0.22013 0.22096 0.22394 0.22497 0.23166 0.23577 0.23664 0.24170 0.24877 0.25239 0.25583 0.25738 0.26197 0.26515 0.27171 0.27485 0.27600 0.28358 0.28835 0.29150 0.29241 0.29808 0.30110 0.30629 0.30860 0.31599 0.31843 0.32586 0.33561 0.33955 0.34258 0.34903 0.35345 0.35646 0.36191 0.36557 0.36842 0.37407 0.37734 0.37901 0.38535 0.39166 0.39800 0.40563 0.40844 0.41048 0.41603 0.42062 0.42461 0.43596 0.43951 0.44737 0.45028 0.45352 0.45735 0.47345 0.48128 0.48364 0.49214 0.49614 0.50117 0.50753 0.51457 0.51715 0.52317 0.53087 0.53776 0.54013 0.54798 0.56033 0.56297 0.57651 0.59680 0.60022 0.60172 0.61199 0.61617 0.62885 0.63130 0.63692 0.65375 0.66121 0.70049 0.70443 0.71860 0.73429 0.74517 0.75508 0.77429 0.77695 0.79691 0.80423 0.80739 0.82382 0.82950 0.83458 0.84061 0.84345 0.84662 0.85022 0.86072 0.86398 0.87663 0.88286 0.89050 0.90219 0.90470 0.92925 0.93190 0.94195 0.95237 0.96017 0.96439 0.97025 0.97652 0.98988 0.99890 1.00407 1.00624 1.02349 1.03138 1.04538 1.04765 1.05843 1.06642 1.07196 1.07981 1.08175 1.09128 1.10395 1.10732 1.11903 1.12431 1.12872 1.13208 1.13752 1.14608 1.14886 1.15550 1.16801 1.17383 1.18945 1.19550 1.20585 1.21157 1.22973 1.24649 1.26262 1.26889 1.28119 1.31870 1.32324 1.34992 1.39286 1.41180 1.41413 1.44825 1.52901 1.54372 1.56483 1.66048 1.68070 1.72732 1.73323 1.78644 1.80382 22.33322 22.40422 22.49525 22.50834 22.51795 22.52576 22.54071 22.54927 22.56228 22.58735 22.59703 22.60563 22.63274 22.64618 22.64860 22.68229 22.70031 22.70513 22.71178 22.72707 22.73857 22.78158 22.83927 31.53157 31.56787 41.50637 41.53825 41.56219 41.57479 41.58401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O 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 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 -0.223719 -0.299889 -0.267157 -0.307050 -0.304713 -0.120616 -0.487349 -0.175988 -0.148765 -0.049974 -0.527571 -0.473696 -0.015794 0.153234 -0.378290 0.116129 -0.505266 0.226694 0.186057 -0.751616 -0.272023 0.240708 0.073589 -0.591987 -0.530371 0.203782 0.230000 -0.502345 -0.529094 -0.529237 0.240596 0.257392 0.196373 0.247682 0.211279 0.226697 0.189892 0.265520 0.195485 0.211805 0.210963 0.225589 0.303641 0.243233 0.223481 0.225500 0.279236 0.255544 0.255525 0.224294 0.240201 0.242003 0.224289 0.217995 0.250840 0.224424 0.216537 0.256304 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 27 28 29 30 O O O O O 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 -0.223719 -0.299889 -0.267157 -0.307050 -0.304713 -0.120616 -0.183708 0.064607 0.108626 0.146399 -0.068610 -0.057107 0.249726 0.153234 0.029001 0.116129 -0.068714 0.226694 0.186057 -0.059402 0.007212 0.240708 0.073589 -0.336444 -0.274846 0.203782 0.230000 0.204152 0.164031 0.168028 0.00000 8.61769715e-02 -4.57040091e-01 -1.15558317e+00 3.79458089e+02 1.29573078e+01 3.00350562e+02 8.50668781e+00 -8.96731234e+00 1.92026958e+02 -3.4804 -1.3479 -0.0004 -0.0001 0.0006 5.9763 24.6205 26.1943 36.1053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5147 26.1127 36.1012 53.1598 62.0619 71.8832 81.8437 91.7492 96.7822 107.8006 108.5433 122.3341 142.2351 154.1209 166.3190 169.4756 181.9476 190.1363 195.4826 207.9157 231.6398 247.2627 268.1883 269.8506 287.7392 293.5531 311.4785 312.9750 323.2448 338.0535 343.0679 378.9985 383.5505 396.4509 423.5049 440.6779 463.4707 467.7800 478.9622 490.9595 495.6298 507.0904 521.2919 544.5572 560.9528 591.8296 615.4051 644.6178 648.5096 686.0062 703.7608 717.3155 718.5309 726.3700 737.9755 748.1574 760.6390 783.6649 788.7265 837.2108 861.6534 865.8296 877.5519 884.9107 896.6292 906.3874 926.9633 933.5544 946.6574 956.2364 967.4584 991.7852 1010.8154 1019.7711 1033.1138 1050.0547 1053.1666 1062.4053 1094.0734 1106.7795 1111.2786 1112.1856 1113.0063 1113.7823 1124.1371 1138.9082 1142.1214 1145.8537 1153.1227 1157.0994 1168.8329 1178.1289 1181.7429 1194.9811 1204.8880 1211.1188 1224.5770 1235.6301 1238.7295 1251.5690 1259.2825 1267.0758 1286.3464 1289.1831 1302.0211 1308.4350 1317.5290 1323.7850 1329.3492 1335.1937 1342.0372 1358.4226 1362.7223 1373.2897 1375.0330 1389.2496 1395.0990 1420.6273 1423.2947 1424.5239 1448.7954 1450.1145 1456.0654 1457.4469 1458.0390 1459.9639 1461.5282 1467.1364 1468.1501 1472.1618 1473.0969 1477.5062 1481.7153 1484.8462 1486.5781 1566.5774 1601.0072 1602.0523 1628.6520 1639.1762 2766.5427 2829.4042 2860.7081 2965.0465 2967.7067 2971.4227 2981.7275 2993.7644 2995.3174 3000.2728 3001.6310 3021.3295 3030.8401 3032.0121 3038.5007 3062.0575 3065.2659 3066.0476 3095.4002 3099.4225 3100.3219 3113.3505 3116.2657 3138.9515 3153.2073 3155.8078 3167.6981 3611.0543 5.0421 4.5535 4.8781 4.8739 3.5543 4.3047 3.7950 3.7591 2.9957 1.6907 1.9763 3.2909 3.3267 2.7095 1.1470 1.4205 2.0037 1.8229 2.0258 3.2001 3.5384 3.5247 3.9047 4.2521 5.0449 3.9762 3.4016 4.2887 4.7720 4.4406 3.3910 2.8968 4.0202 4.0969 4.0653 3.3981 4.0685 4.5148 2.5244 1.5303 2.9503 4.8795 4.6453 3.4012 4.2964 6.2672 4.1936 4.8156 3.8363 4.5630 5.8098 6.5211 6.4547 5.6141 3.1148 3.0387 3.9048 3.2481 4.9544 2.4122 1.6404 2.3799 5.4178 1.5493 2.1000 3.8905 1.4367 5.1910 4.3306 3.6833 2.2354 1.9575 2.3252 2.1535 4.5286 2.0447 1.9244 2.5749 4.0402 2.5143 1.2716 2.2589 1.2674 1.2668 2.7829 2.3670 1.7018 1.5681 1.6269 1.5917 1.9212 2.0785 1.9389 2.0043 1.3857 1.3286 1.4532 1.9040 1.7873 1.5753 1.6830 2.1907 1.5231 1.3290 1.4165 1.5548 1.4387 1.6216 1.6082 1.4279 1.5453 2.2522 2.2954 1.5990 3.5625 1.3389 1.3343 1.4627 1.2505 1.1991 2.1597 1.0624 1.0624 1.1149 1.0941 1.2365 1.0790 1.0559 1.0782 1.3163 1.8906 1.5995 1.8300 1.1664 1.0605 8.3150 7.4914 8.5932 8.5220 7.6447 1.0774 1.0716 1.0707 1.0311 1.0315 1.0603 1.0821 1.0370 1.0827 1.0296 1.0600 1.0985 1.0906 1.0863 1.0862 1.1031 1.1021 1.1028 1.0999 1.0989 1.1041 1.1026 1.1029 1.1047 1.0921 1.0925 1.0938 1.0801 0.0018 0.0018 0.0037 0.0081 0.0081 0.0131 0.0150 0.0186 0.0165 0.0116 0.0137 0.0290 0.0397 0.0379 0.0187 0.0240 0.0391 0.0388 0.0456 0.0815 0.1119 0.1270 0.1655 0.1824 0.2461 0.2019 0.1944 0.2475 0.2938 0.2990 0.2351 0.2452 0.3484 0.3794 0.4296 0.3888 0.5149 0.5821 0.3412 0.2173 0.4270 0.7393 0.7438 0.5942 0.7965 1.2934 0.9358 1.1790 0.9506 1.2652 1.6954 1.9769 1.9634 1.7452 0.9994 1.0021 1.3311 1.1753 1.8159 0.9962 0.7176 1.0512 2.4582 0.7148 0.9947 1.8831 0.7273 2.6655 2.2866 1.9843 1.2328 1.1345 1.3998 1.3195 2.8478 1.3283 1.2576 1.7123 2.8493 1.8147 0.9252 1.6462 0.9250 0.9259 2.0720 1.8089 1.3079 1.2131 1.2746 1.2556 1.5464 1.6998 1.5953 1.6863 1.1852 1.1482 1.2840 1.7128 1.6158 1.4538 1.5724 2.0722 1.4849 1.3013 1.4148 1.5683 1.4714 1.6743 1.6745 1.4998 1.6398 2.4487 2.5115 1.7767 3.9686 1.5225 1.5301 1.7392 1.4926 1.4336 2.6709 1.3162 1.3271 1.3953 1.3704 1.5529 1.3579 1.3391 1.3692 1.6808 2.4172 2.0572 2.3672 1.5152 1.3809 12.0231 11.3136 12.9944 13.3183 12.1022 4.8583 5.0543 5.1627 5.3411 5.3527 5.5156 5.6684 5.4759 5.7230 5.4604 5.6270 5.9081 5.9023 5.8839 5.9085 6.0937 6.1011 6.1082 6.2094 6.2196 6.2529 6.2969 6.3106 6.4128 6.3977 6.4106 6.4665 8.2984 0.2274 0.0359 0.4811 3.0511 2.4903 0.0144 0.1753 1.9954 7.0793 1.0209 0.9881 0.4400 4.2985 0.3704 0.1061 0.5148 5.7503 0.5289 3.1092 3.4884 3.7289 6.3835 3.5974 7.0050 0.9488 0.2991 2.9362 3.5168 4.4854 5.2637 2.2939 2.8092 0.9351 3.8098 10.7379 0.6367 2.2135 11.5661 14.6322 52.2932 21.0147 13.3040 2.7364 3.8342 7.8993 3.0223 7.9172 3.6394 6.7643 5.6262 9.9174 9.1160 8.6408 17.4114 1.7399 3.5527 11.2449 14.2498 16.5645 5.4231 15.0194 3.4005 50.8973 21.2998 2.3561 12.6000 13.7562 25.4737 27.9872 61.2155 11.6470 2.5370 18.2228 54.8876 252.3761 24.0791 12.0216 24.4315 31.6634 13.5635 31.4311 51.4997 5.6390 0.6094 30.6066 63.5439 72.6508 43.3878 8.5723 22.2123 43.3100 23.4531 107.5670 54.4133 31.5647 15.1525 32.3246 3.1468 23.8506 10.4915 18.4562 56.5502 20.0468 26.1439 14.0567 83.7466 0.0877 28.5887 29.5726 26.0209 16.2494 7.9128 26.1006 10.9952 53.4507 16.9750 13.3794 2.6498 2.9682 23.1706 43.2126 7.1478 15.4636 4.5679 7.4287 3.7620 13.2017 11.5453 3.1555 64.6428 5.8077 28.3301 16.5325 17.5518 17.4406 17.6372 34.3989 403.9682 128.8790 3.7730 63.8019 76.7657 130.6543 92.5892 83.5944 37.8321 16.7369 16.6343 20.8647 43.7560 24.6561 31.7422 27.2603 12.9086 71.5600 29.0671 21.9715 27.6871 30.1291 18.8074 28.1800 32.1155 30.4336 18.2380 7.3752 1.1628 0.5553 44.5301 8 8 8 8 8 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 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 0.15 0.03 0.11 -0.08 -0.02 -0.05 0.06 0.01 0.07 -0.05 -0.02 0.10 -0.04 -0.01 0.07 -0.01 0.01 -0.07 -0.01 0.01 -0.12 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.01 -0.10 0.02 0.02 -0.08 -0.02 0.00 0.00 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