Gaussian 09 GINC-KIMIK2021 CBGUSER 000173848 EM64L-G09RevD.01 23-Sep-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 380.2198999999997 0 1 AuxInfo=1/0/N:21,23,28,29,27,19,18,12,14,20,25,26,24,15,17,10,13,16,11,22,9,7,8,6,5,3,4,2,1/CRV:11.3,12.3,13.3,20.3,22.1,23.1,24.1,25.1/rA:59OOOOO1O1O1O1CCCCCCCCCCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s9;s3s10;s10;s12;s4s11s13;s1s15;s14s17;s9;s15;s14;s1s5s20;s20;s2s6;s3s7;s4s8;s24;s25;s26;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26227.inp" -scrdir="/scratch/" chk=000173848.chk nprocshared=4 mem=7500MB #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 000173848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 25 26 27 27 27 28 28 28 29 29 29 17 22 11 24 13 25 16 26 22 24 25 26 10 11 12 19 13 14 30 16 31 15 32 33 16 34 18 21 35 17 20 36 37 18 38 39 40 41 42 43 22 23 44 45 46 47 48 49 50 27 28 29 51 52 53 54 55 56 57 58 59 1.4451 1.3627 1.4183 1.369 1.4167 1.3698 1.4208 1.3681 1.2211 1.2236 1.2236 1.2236 1.5555 1.5507 1.5598 1.5493 1.5447 1.5397 1.0858 1.5373 1.0941 1.5419 1.0962 1.0981 1.541 1.098 1.5387 1.5346 1.0981 1.5367 1.534 1.0959 1.0961 1.5323 1.0968 1.0993 1.0968 1.0939 1.0963 1.0936 1.5024 1.5183 1.0983 1.0936 1.0955 1.0949 1.0945 1.0959 1.0952 1.4986 1.4987 1.4987 1.0928 1.0928 1.0937 1.0929 1.0927 1.0936 1.0929 1.0925 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 17 11 13 16 10 10 10 11 11 12 9 9 9 13 13 14 2 2 2 9 9 16 9 9 9 15 15 32 3 3 3 10 10 16 10 10 10 18 18 21 12 12 12 17 17 20 4 4 4 11 11 13 1 1 1 15 15 18 14 14 14 17 17 39 9 9 9 41 41 42 15 15 15 22 22 23 14 14 14 45 45 46 1 1 5 20 20 20 48 48 49 2 2 6 3 3 7 4 4 8 24 24 24 51 51 52 25 25 25 54 54 55 26 26 26 57 57 58 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 22 24 25 26 11 12 19 12 19 19 13 14 30 14 30 30 9 16 31 16 31 31 15 32 33 32 33 33 10 16 34 16 34 34 18 21 35 21 35 35 17 20 36 20 36 36 11 13 37 13 37 37 15 18 38 18 38 38 17 39 40 39 40 40 41 42 43 42 43 43 22 23 44 23 44 44 45 46 47 46 47 47 5 20 20 48 49 50 49 50 50 6 27 27 7 28 28 8 29 29 51 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 110.9979 115.9218 116.0061 115.8526 98.75 115.018 113.6329 111.0361 110.1033 108.0336 103.4139 116.0104 110.3568 115.5398 108.6813 102.7988 112.6414 111.0578 104.8528 105.3362 108.4993 114.6151 115.2598 107.63 110.3979 109.8061 108.3962 104.8477 112.4174 112.2881 108.5902 104.9081 108.6887 109.8569 112.9537 111.5324 108.8772 109.654 106.9588 106.5568 113.5139 115.567 107.9407 101.6913 110.8591 107.0364 109.5787 111.8901 107.7431 105.5931 111.7718 110.3099 105.0136 106.0374 106.7632 118.4176 110.1134 109.7158 116.9715 109.3783 109.5342 108.2888 108.9616 102.7556 112.8129 110.8201 111.7911 106.9915 107.1356 106.9731 102.9352 116.9234 108.7691 112.4658 106.2775 108.8634 111.311 110.8566 111.6034 106.7188 108.2768 107.8747 124.3332 109.367 126.252 111.0282 110.3115 112.0007 107.7084 108.9382 106.6672 125.9289 110.0104 124.0607 125.8573 110.0924 124.0504 126.0079 109.94 124.0521 109.775 109.7843 109.3796 110.6513 108.5974 108.6219 109.9663 109.6825 109.3746 110.5342 108.3585 108.8937 109.9828 109.6965 109.3332 110.5646 108.3048 108.9267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 17 17 24 24 24 11 11 25 25 25 13 13 26 26 26 16 16 11 11 11 12 12 12 19 19 19 10 10 10 12 12 12 19 19 19 10 10 10 11 11 11 19 19 19 10 10 10 11 11 11 12 12 12 9 9 9 14 14 14 30 30 30 9 9 9 13 13 13 30 30 30 2 2 2 9 9 9 31 31 31 9 9 9 32 32 32 33 33 33 3 3 3 10 10 10 34 34 34 10 10 10 21 21 21 35 35 35 10 10 10 18 18 18 35 35 35 12 12 12 20 20 20 36 36 36 12 12 12 17 17 17 36 36 36 1 1 1 15 15 15 38 38 38 15 15 23 23 44 44 15 15 15 22 22 22 44 44 44 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 17 17 22 22 11 11 11 24 24 13 13 13 25 25 16 16 16 26 26 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 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 15 18 38 5 20 9 16 31 6 27 10 16 34 7 28 11 13 37 8 29 13 14 30 13 14 30 13 14 30 2 16 31 2 16 31 2 16 31 15 32 33 15 32 33 15 32 33 41 42 43 41 42 43 41 42 43 3 16 34 3 16 34 3 16 34 18 21 35 18 21 35 18 21 35 4 13 37 4 13 37 4 13 37 17 20 36 17 20 36 17 20 36 4 11 37 4 11 37 4 11 37 17 39 40 17 39 40 17 39 40 45 46 47 45 46 47 45 46 47 1 18 38 1 18 38 1 18 38 22 23 44 22 23 44 22 23 44 14 39 40 14 39 40 14 39 40 1 5 1 5 1 5 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 56 57 58 59 57 58 59 16.803 142.9431 -100.109 -179.0656 3.313 178.1135 60.2303 -64.093 0.0019 179.977 178.6763 60.6511 -61.0287 0.0032 179.9718 -58.5401 58.2275 179.6479 -0.0051 179.9732 45.7012 173.2584 -70.3844 163.9055 -68.5373 47.82 -70.8467 56.7105 173.0678 -163.1692 -41.9656 81.2089 75.6575 -163.139 -39.9645 -43.9439 77.2596 -159.5658 -13.4096 -136.3028 109.8035 97.6503 -25.2429 -139.1366 -141.5198 95.587 -18.3067 57.5107 177.4529 -63.3131 -52.1823 67.76 -173.006 -173.592 -53.6498 65.5842 -155.3572 -33.0549 84.4047 76.7916 -160.9061 -43.4465 -38.0895 84.2128 -158.3275 45.2514 169.2914 -73.4071 166.5328 -69.4272 47.8743 -75.2649 48.7751 166.0766 -94.4324 144.8982 24.931 143.3365 22.6672 -97.3 24.1573 -96.5121 143.5208 71.9557 -171.0994 -51.3453 -166.3171 -49.3722 70.3819 -52.3126 64.6323 -175.6136 9.6935 128.8417 -110.2344 -112.6927 6.4555 127.3794 130.6473 -110.2045 10.7194 44.1931 167.7143 -80.3765 -80.8718 42.6494 154.5586 163.961 -72.5179 39.3913 64.0352 -177.3401 -57.0653 -170.0841 -51.4594 68.8154 -54.6607 63.964 -175.7612 95.84 -22.2164 -149.5635 -28.9558 -147.0122 85.6406 -142.4728 99.4708 -27.8763 -93.281 30.5251 154.2744 30.1305 153.9366 -82.3141 146.4714 -89.7225 34.0268 -178.3584 57.5653 -53.5001 -60.8418 175.082 64.0165 66.6935 -57.3828 -168.4482 -21.8826 160.5531 -148.5892 33.8466 92.384 -85.1802 55.5842 174.9098 -66.444 174.3793 -66.2951 52.3511 -68.117 51.2086 169.8548 60.796 -61.0487 179.8559 -119.2284 118.9269 -0.1685 55.4937 -66.263 174.3739 -124.537 113.7063 -5.6568 54.3202 -67.494 173.1193 -125.7009 112.4849 -6.9018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 139300 LenC2= 23942 LenP2D= 73194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.50D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00202 0.00238 0.00290 0.00377 0.00411 0.00433 0.00516 0.00562 0.00784 0.00891 0.00929 0.01010 0.01445 0.01585 0.01795 0.02090 0.02094 0.02221 0.02349 0.02598 0.02941 0.03240 0.03487 0.03592 0.03620 0.03808 0.03896 0.04024 0.04074 0.04240 0.04337 0.04538 0.04553 0.04665 0.04724 0.04765 0.04938 0.05041 0.05095 0.05153 0.05227 0.05283 0.05427 0.05503 0.05537 0.05550 0.05607 0.05708 0.05795 0.05969 0.06136 0.06481 0.06552 0.06722 0.06837 0.07072 0.07158 0.07250 0.07352 0.07403 0.07407 0.07463 0.07494 0.07599 0.08636 0.08838 0.09030 0.09566 0.10247 0.12169 0.12353 0.13219 0.14483 0.14708 0.15543 0.15919 0.15962 0.15981 0.15996 0.15998 0.15999 0.16000 0.16000 0.16003 0.16008 0.16011 0.16025 0.16043 0.16107 0.16196 0.16500 0.16538 0.16651 0.16968 0.17082 0.19136 0.19939 0.20836 0.21280 0.22614 0.24289 0.24619 0.24752 0.24837 0.24984 0.25006 0.25038 0.25084 0.25153 0.25623 0.26211 0.26691 0.27362 0.27754 0.27854 0.28073 0.28342 0.28439 0.29032 0.29159 0.29901 0.30440 0.30696 0.31694 0.32437 0.32532 0.33463 0.33700 0.33812 0.33896 0.33903 0.33952 0.34013 0.34066 0.34089 0.34109 0.34136 0.34149 0.34170 0.34177 0.34211 0.34239 0.34276 0.34323 0.34346 0.34382 0.34393 0.34429 0.34439 0.34466 0.34488 0.34493 0.34525 0.34535 0.34592 0.34855 0.35480 0.37322 0.37943 0.43242 0.44306 0.47881 0.49782 0.51672 0.52302 0.56066 0.90851 0.93814 0.94539 0.95095 RFO step: Lambda=-2.06073683D-07. 1 2 3 0.00098661 0.00000156 0.00000000 0.00000148 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 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 2.85556 2.66341 2.80708 2.65919 2.79486 2.66044 2.80601 2.65121 2.34764 2.36312 2.36248 2.36479 2.99156 2.94632 2.96384 2.93586 2.91728 2.92943 2.09062 2.92124 2.08289 2.91987 2.09031 2.09171 2.97101 2.08968 2.94131 2.92911 2.09938 2.96533 2.95164 2.08761 2.08021 2.90439 2.09154 2.09058 2.08748 2.08795 2.08486 2.08588 2.90305 2.90710 2.10106 2.08309 2.08939 2.09039 2.08727 2.08535 2.08494 2.85658 2.85571 2.85310 2.08656 2.08503 2.07721 2.08503 2.08717 2.07735 2.08136 2.08963 2.07896 1.92347 2.03619 2.01583 2.09701 1.73888 2.00041 1.96401 1.92476 1.92432 1.90561 1.78507 2.02582 1.87598 2.03498 1.83585 1.89149 1.93869 1.94083 1.88599 1.84925 1.92309 1.92644 2.00102 1.88025 1.91293 1.90981 1.91096 1.84198 1.94539 1.95495 1.87380 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0.00009 0.00012 -0.00006 0.00016 -0.00010 0.00012 -0.00012 0.00010 0.00042 0.00043 0.00042 0.00040 0.00041 0.00039 0.00038 0.00040 0.00038 0.00425 0.00423 0.00390 0.00429 0.00427 0.00394 0.00168 0.00172 0.00156 0.00162 0.00166 0.00150 -0.00297 -0.00291 -0.00260 -0.00312 -0.00307 -0.00275 -0.00009 -0.00011 0.00004 -0.00022 -0.00005 -0.00011 -0.00014 0.00034 0.00000 0.00001 0.00002 -0.00009 -0.00002 -0.00009 0.00003 0.00002 0.00008 0.00008 -0.00007 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00020 -0.00004 -0.00003 -0.00004 -0.00004 -0.00014 0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00005 0.00003 -0.00014 0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00001 -0.00007 0.00002 -0.00007 0.00000 -0.00001 -0.00004 -0.00002 -0.00005 0.00004 -0.00003 -0.00003 0.00003 -0.00004 -0.00013 -0.00008 -0.00003 0.00009 0.00001 -0.00011 0.00010 -0.00009 -0.00001 0.00012 -0.00001 0.00000 0.00000 0.00006 0.00004 -0.00002 0.00000 -0.00006 -0.00001 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0.00006 0.00014 0.00010 0.00001 0.00009 0.00028 0.00019 0.00028 -0.00029 -0.00021 -0.00026 -0.00022 -0.00014 -0.00019 -0.00027 -0.00019 -0.00024 0.00011 0.00033 0.00021 0.00001 0.00022 0.00011 -0.00006 0.00015 0.00003 -0.00036 -0.00039 -0.00040 -0.00025 -0.00028 -0.00029 -0.00025 -0.00028 -0.00029 -0.00021 -0.00009 -0.00014 -0.00012 0.00000 -0.00005 -0.00011 0.00001 -0.00005 0.00020 0.00014 0.00017 0.00006 0.00000 0.00002 0.00005 -0.00001 0.00002 0.00015 0.00024 0.00027 0.00006 0.00016 0.00018 0.00015 0.00024 0.00026 0.00002 0.00008 -0.00007 -0.00003 0.00004 -0.00012 -0.00003 0.00003 -0.00012 0.00031 0.00009 0.00016 0.00019 -0.00003 0.00005 0.00030 0.00008 0.00015 -0.00035 -0.00026 -0.00026 -0.00043 -0.00034 -0.00034 -0.00041 -0.00031 -0.00032 -0.00097 -0.00090 -0.00102 -0.00085 -0.00078 -0.00091 -0.00089 -0.00082 -0.00095 -0.00026 -0.00017 -0.00029 -0.00034 -0.00025 -0.00037 -0.00022 -0.00013 -0.00025 0.00008 0.00008 0.00021 0.00029 0.00029 0.00041 0.00023 0.00023 0.00036 0.00046 0.00040 0.00048 0.00040 0.00034 0.00042 0.00042 0.00036 0.00044 -0.00015 0.00018 -0.00030 0.00004 -0.00037 -0.00003 0.00100 0.00103 0.00095 0.00099 0.00102 0.00094 0.00099 0.00102 0.00094 0.00446 0.00440 0.00406 0.00450 0.00444 0.00410 0.00191 0.00191 0.00176 0.00188 0.00188 0.00173 0.00024 0.00043 0.00050 -0.00050 -0.00031 -0.00024 2.85547 2.66330 2.80712 2.65897 2.79481 2.66032 2.80587 2.65155 2.34763 2.36314 2.36250 2.36470 2.99154 2.94624 2.96387 2.93588 2.91735 2.92951 2.09055 2.92127 2.08289 2.91987 2.09029 2.09169 2.97081 2.08965 2.94129 2.92907 2.09934 2.96519 2.95166 2.08758 2.08025 2.90439 2.09153 2.09057 2.08745 2.08794 2.08486 2.08583 2.90307 2.90696 2.10107 2.08305 2.08938 2.09038 2.08723 2.08536 2.08493 2.85663 2.85572 2.85304 2.08658 2.08496 2.07721 2.08502 2.08713 2.07733 2.08131 2.08967 2.07893 1.92344 2.03622 2.01580 2.09688 1.73880 2.00038 1.96410 1.92477 1.92421 1.90570 1.78499 2.02581 1.87610 2.03497 1.83585 1.89149 1.93874 1.94087 1.88597 1.84925 1.92303 1.92643 2.00100 1.88035 1.91292 1.90960 1.91105 1.84204 1.94544 1.95501 1.87378 1.84259 1.95765 1.88996 1.94601 1.95112 1.89306 1.93273 1.85903 1.87775 1.95927 2.00523 1.90100 1.78502 1.91351 1.89585 1.99370 2.00685 1.77004 1.83240 1.93797 1.92516 1.83306 1.83438 1.85117 2.05708 1.92504 1.94560 2.01881 1.90176 1.92795 1.87965 1.87651 1.85143 1.97331 1.91709 1.93568 1.86760 1.88156 1.88529 1.82096 2.07257 1.87209 1.96233 1.83438 1.88582 1.94767 1.92667 1.94194 1.89210 1.86829 1.88473 2.12986 1.90643 2.24684 1.93811 1.91103 1.94896 1.89518 1.89619 1.87248 2.15157 1.92164 2.20997 2.14485 1.92411 2.21413 2.16603 1.91527 2.20145 1.91817 1.92621 1.91583 1.87166 1.91182 1.91969 1.92420 1.92073 1.91576 1.86957 1.92124 1.91186 1.94128 1.89157 1.91837 1.88016 1.93430 1.89675 0.29082 2.47257 -1.74792 -3.11626 0.03633 -2.57419 1.65396 -0.46287 0.00478 -3.13423 -2.81145 1.41149 -0.66109 0.01759 -3.13767 -0.90980 1.21090 -2.99553 -0.10742 3.00378 0.79810 3.03316 -1.12988 2.85187 -1.19626 0.92389 -1.23995 0.99511 3.11526 -2.81144 -0.70154 1.38237 1.36223 -2.81106 -0.72714 -0.74353 1.36637 -2.83290 -0.27576 -2.40597 1.88122 1.66907 -0.46114 -2.45714 -2.49730 1.65568 -0.34032 1.00723 3.09190 -1.10855 -0.91690 1.16777 -3.03268 -3.03405 -0.94938 1.13335 -2.73618 -0.60949 1.44523 1.31777 -2.83872 -0.78400 -0.77798 1.34870 -2.87976 0.78384 2.95788 -1.25777 2.88933 -1.21981 0.84772 -1.32810 0.84594 2.91348 -1.62161 2.44730 0.36688 2.55305 0.33878 -1.74164 0.47137 -1.74290 2.45987 1.27751 -2.97579 -0.84496 -2.89145 -0.86156 1.26926 -0.88047 1.14942 -3.00294 0.08896 2.29514 -1.89907 -2.03154 0.17464 2.26361 2.15195 -1.92506 0.16392 0.81194 2.93162 -1.32427 -1.37238 0.74731 2.77460 2.87409 -1.28941 0.73788 1.01986 3.12522 -1.06568 -3.08190 -0.97654 1.11574 -1.05677 1.04859 3.14088 1.67507 -0.35919 -2.62059 -0.48345 -2.51771 1.50407 -2.49281 1.75612 -0.50529 -1.62720 0.57395 2.71585 0.50017 2.70132 -1.43996 2.52238 -1.55966 0.58224 3.11633 0.98482 -1.00356 -1.13331 3.01837 1.02999 1.11851 -1.01300 -3.00138 -0.34925 2.80430 -2.61790 0.53564 1.61805 -1.51159 1.06576 -3.12479 -1.05357 -3.08568 -0.99304 1.07818 -1.06928 1.02335 3.09458 1.10813 -0.95259 -3.07128 -2.03077 2.19169 0.07300 0.95807 -1.10045 3.07735 -2.19786 2.02681 -0.07858 0.63269 -1.43104 2.78155 -2.54007 1.67939 -0.39121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000017 0.008894 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.237001e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 25 26 27 27 27 28 28 28 29 29 29 17 22 11 24 13 25 16 26 22 24 25 26 10 11 12 19 13 14 30 16 31 15 32 33 16 34 18 21 35 17 20 36 37 18 38 39 40 41 42 43 22 23 44 45 46 47 48 49 50 27 28 29 51 52 53 54 55 56 57 58 59 1.5111 1.4094 1.4854 1.4072 1.479 1.4078 1.4849 1.403 1.2423 1.2505 1.2502 1.2514 1.5831 1.5591 1.5684 1.5536 1.5438 1.5502 1.1063 1.5459 1.1022 1.5451 1.1061 1.1069 1.5722 1.1058 1.5565 1.55 1.1109 1.5692 1.5619 1.1047 1.1008 1.5369 1.1068 1.1063 1.1046 1.1049 1.1033 1.1038 1.5362 1.5384 1.1118 1.1023 1.1057 1.1062 1.1045 1.1035 1.1033 1.5116 1.5112 1.5098 1.1042 1.1034 1.0992 1.1034 1.1045 1.0993 1.1014 1.1058 1.1001 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 17 11 13 16 10 10 10 11 11 12 9 9 9 13 13 14 2 2 2 9 9 16 9 9 9 15 15 32 3 3 3 10 10 16 10 10 10 18 18 21 12 12 12 17 17 20 4 4 4 11 11 13 1 1 1 15 15 18 14 14 14 17 17 39 9 9 9 41 41 42 15 15 15 22 22 23 14 14 14 45 45 46 1 1 5 20 20 20 48 48 49 2 2 6 3 3 7 4 4 8 24 24 24 51 51 52 25 25 25 54 54 55 26 26 26 57 57 58 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 22 24 25 26 11 12 19 12 19 19 13 14 30 14 30 30 9 16 31 16 31 31 15 32 33 32 33 33 10 16 34 16 34 34 18 21 35 21 35 35 17 20 36 20 36 36 11 13 37 13 37 37 15 18 38 18 38 38 17 39 40 39 40 40 41 42 43 42 43 43 22 23 44 23 44 44 45 46 47 46 47 47 5 20 20 48 49 50 49 50 50 6 27 27 7 28 28 8 29 29 51 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 110.2066 116.6653 115.4988 120.1496 99.6304 114.615 112.5296 110.2805 110.2555 109.1834 102.2772 116.0709 107.4855 116.5959 105.1864 108.3744 111.0786 111.2014 108.0591 105.9544 110.1849 110.3769 114.6498 107.7304 109.6026 109.4241 109.4898 105.5379 111.4624 112.0106 107.361 105.5709 112.1709 108.2878 111.4902 111.7863 108.4714 110.7474 106.5134 107.5846 112.2466 114.8907 108.9235 102.2779 109.6357 108.629 114.2402 114.9814 101.4094 104.9915 111.0314 110.3061 105.0272 105.1067 106.0637 117.8611 110.3014 111.4667 115.663 108.9647 110.4608 107.6941 107.5252 106.0798 113.0634 109.8454 110.8992 107.004 107.807 108.0211 104.3394 118.7384 107.2714 112.4357 105.1032 108.045 111.594 110.3909 111.2682 108.4054 107.0404 107.9908 122.029 109.2303 128.7373 111.0404 109.5004 111.6628 108.5834 108.6464 107.2877 123.2691 110.0997 126.631 122.8891 110.239 126.8666 124.1044 109.7452 126.126 109.9151 110.3582 109.7689 107.2318 109.5515 109.9775 110.255 110.0481 109.7659 107.1164 110.0822 109.5346 111.2285 108.3863 109.9073 107.7294 110.8186 108.6788 -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 = -0.0001|-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 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 22 22 22 17 17 24 24 24 11 11 25 25 25 13 13 26 26 26 16 16 11 11 11 12 12 12 19 19 19 10 10 10 12 12 12 19 19 19 10 10 10 11 11 11 19 19 19 10 10 10 11 11 11 12 12 12 9 9 9 14 14 14 30 30 30 9 9 9 13 13 13 30 30 30 2 2 2 9 9 9 31 31 31 9 9 9 32 32 32 33 33 33 3 3 3 10 10 10 34 34 34 10 10 10 21 21 21 35 35 35 10 10 10 18 18 18 35 35 35 12 12 12 20 20 20 36 36 36 12 12 12 17 17 17 36 36 36 1 1 1 15 15 15 38 38 38 15 15 23 23 44 44 15 15 15 22 22 22 44 44 44 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 17 17 17 22 22 11 11 11 24 24 13 13 13 25 25 16 16 16 26 26 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 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 15 18 38 5 20 9 16 31 6 27 10 16 34 7 28 11 13 37 8 29 13 14 30 13 14 30 13 14 30 2 16 31 2 16 31 2 16 31 15 32 33 15 32 33 15 32 33 41 42 43 41 42 43 41 42 43 3 16 34 3 16 34 3 16 34 18 21 35 18 21 35 18 21 35 4 13 37 4 13 37 4 13 37 17 20 36 17 20 36 17 20 36 4 11 37 4 11 37 4 11 37 17 39 40 17 39 40 17 39 40 45 46 47 45 46 47 45 46 47 1 18 38 1 18 38 1 18 38 22 23 44 22 23 44 22 23 44 14 39 40 14 39 40 14 39 40 1 5 1 5 1 5 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 56 57 58 59 57 58 16.6484 141.6547 -100.1686 -178.5278 2.0844 -147.4547 94.8039 -26.4817 0.2157 -179.6387 -161.0472 80.9163 -37.834 1.0023 -179.7787 -52.1099 69.407 -171.607 -6.2086 172.0912 45.7196 173.784 -64.7453 163.3944 -68.5412 52.9296 -71.0599 57.0045 178.4752 -161.067 -40.1831 79.2193 78.0627 -161.0534 -41.651 -42.5856 78.2983 -162.2993 -15.8065 -137.8706 107.7736 95.6303 -26.4338 -140.7896 -143.0811 94.8548 -19.501 57.7308 177.1755 -63.492 -52.5201 66.9245 -173.743 -173.824 -54.3794 64.9532 -156.7597 -34.9163 82.8137 75.5097 -162.6469 -44.9169 -44.5689 77.2746 -164.9954 44.8992 169.4658 -72.0747 165.5433 -69.8901 48.5695 -76.0972 48.4694 166.929 -92.9201 140.206 21.0055 146.2755 19.4017 -99.7988 26.9993 -99.8745 140.925 73.1951 -170.5048 -48.4086 -165.6661 -49.366 72.7302 -50.4452 65.8549 -172.0489 5.0793 131.4967 -108.8181 -116.4098 10.0075 129.6928 123.2802 -110.3024 9.3828 46.5406 167.9842 -75.8604 -78.6066 42.837 158.9924 164.6967 -73.8597 42.2957 58.4892 179.1131 -61.0004 -176.531 -55.907 63.9794 -60.497 60.1269 180.0134 95.9897 -20.5703 -150.1322 -27.6799 -144.2399 86.1982 -142.8147 100.6253 -28.9365 -93.2364 32.8802 155.5948 28.6413 154.758 -82.5274 144.5083 -89.3751 33.3395 178.526 56.403 -57.5272 -64.9569 172.9202 58.99 64.0616 -58.0614 -171.9916 -20.0018 160.6637 -149.9774 30.6881 92.7288 -86.6057 61.0061 -179.0963 -60.4195 -176.853 -56.9554 61.7214 -61.3222 58.5754 177.2522 63.2358 -54.8314 -176.204 -116.6125 125.3202 3.9477 54.7838 -63.1605 176.2181 -126.0361 116.0197 -4.6017 36.2364 -82.0174 159.3421 -145.5065 96.2396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:21,23,28,29,27,19,18,12,14,20,25,26,24,15,17,10,13,16,11,22,9,7,8,6,5,3,4,2,1/CRV:11.3,12.3,13.3,20.3,22.1,23.1,24.1,25.1/rA:59OOOOO1O1O1O1CCCCCCCCCCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s9;s3s10;s10;s12;s4s11s13;s1s15;s14s17;s9;s15;s14;s1s5s20;s20;s2s6;s3s7;s4s8;s24;s25;s26;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2453754 0.1299273 0.1039816 -18.76534 -18.76337 -18.74830 -10.03595 -10.03523 -10.03366 -10.01513 -9.97428 -9.97202 -9.96675 -9.96341 -9.93242 -9.92013 -9.91670 -9.90857 -9.90826 -9.90654 -9.90386 -9.90373 -9.90141 -9.89878 -9.89362 -9.89098 -9.88022 -1.05752 -1.04422 -1.03155 -1.02749 -0.96255 -0.96177 -0.96059 -0.95010 -0.81073 -0.76780 -0.74704 -0.72999 -0.71105 -0.70089 -0.69698 -0.67624 -0.65637 -0.64590 -0.63093 -0.62170 -0.60544 -0.59310 -0.56213 -0.55133 -0.53602 -0.51583 -0.50251 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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 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0.00486 -0.01099 0.00585 0.00077 0.00649 0.03080 0.01296 -0.00085 -0.03554 0.01572 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -3.9242 0.0311 0.3460 3.9395 -223.5915 -157.5137 -163.5841 6.8569 -3.1278 -3.9510 -42.0284 24.0494 17.9790 6.8569 -3.1278 -3.9510 -278.7482 28.9572 11.2833 -26.2201 -23.1429 52.4185 -3.1169 6.1394 -14.6139 22.0074 -10695.8254 -3822.0174 -1612.7428 89.8797 -156.7629 -28.0763 -44.1688 11.6569 17.1069 -2000.0513 -1564.3856 -954.6882 -104.0450 50.4158 -38.6397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:21,23,28,29,27,19,18,12,14,20,25,26,24,15,17,10,13,16,11,22,9,7,8,6,5,3,4,2,1/CRV:11.3,12.3,13.3,20.3,22.1,23.1,24.1,25.1/rA:59OOOOO1O1O1O1CCCCCCCCCCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s9;s3s10;s10;s12;s4s11s13;s1s15;s14s17;s9;s15;s14;s1s5s20;s20;s2s6;s3s7;s4s8;s24;s25;s26;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2137568 0.1298377 0.1000589 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= 326 328 329 329 332 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 139300 LenC2= 23706 LenP2D= 71990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.15D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 330 330 331 331 331 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1417.50237312262 -1417.36775392909 0.134619193530 -1417.95119884815 -0.583444919063 -1418.10354040787 -0.152341559718 -1418.23316602725 -0.129625619378 -1418.23899065353 -0.005824626278 -1418.24017038890 -0.001179735376 -1418.24040745699 -0.000237068087 -1418.24042514192 -0.000017684928 -1418.24091989830 -0.000494756379 -1418.24092637848 -0.000006480186 -1418.24092131575 0.000005062730 -1418.24092953899 -0.000008223235 -1418.24092971375 -0.000000174766 -1418.24092971835 -0.000000004597 -1418.24092971948 -0.000000001126 -1418.24092971968 -0.000000000198 -1418.24092971966 0.000000000013 -1418.24092972 18 1.413824631412e+03 -9.823247238297e+03 3.737426634588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 983040000 MDV= 982789123 LenX= 982789123 LenY= 982666182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54389307e+00 1.22168696e-02 1.36131880e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022548045 -0.021035106 -0.020220276 0.013004424 0.017555795 -0.025367592 0.005207119 -0.020205216 0.012612953 -0.024660122 -0.010529249 0.008738794 0.036800556 0.007105342 -0.007510390 -0.017546025 -0.005947103 0.030926035 -0.013703636 0.022207053 -0.033592043 0.039571306 -0.010093232 0.012263341 0.003704179 0.005894444 -0.002283230 0.009765824 -0.017045139 -0.011224027 0.013235120 -0.016756813 -0.001869826 0.003675915 -0.003571570 0.002115160 0.029355898 0.008538181 -0.018261071 -0.000405075 -0.004726162 -0.003536089 -0.019120949 0.007582787 0.005894025 0.014885735 0.004240063 -0.007458398 -0.024476451 -0.014348703 -0.003559341 0.002809108 0.003102075 -0.006955979 -0.001806118 -0.000452981 0.001334928 -0.006589142 0.009717063 -0.001944944 -0.003683560 -0.003306481 -0.001466960 -0.003851709 0.010106182 0.015390501 0.004171445 0.006296724 0.003946266 0.004116695 0.035648509 -0.019539587 -0.012136644 -0.027224494 0.022590450 -0.039920767 0.012196534 0.021932987 -0.004758422 0.005019263 0.000691364 -0.006586594 0.000575841 0.001653210 0.001513338 -0.004603540 0.005357923 -0.004230413 0.007484103 0.008988516 -0.004059630 -0.007712608 0.007307146 -0.000374967 0.005621957 0.002726762 0.002102647 -0.000688411 -0.006367971 -0.003908536 0.000029432 -0.006431081 -0.000317928 -0.000488932 -0.009157489 -0.006187457 -0.003557282 0.002403395 -0.004101089 0.003808843 0.002349662 -0.001691790 -0.004422238 0.006293062 0.001250355 -0.005762707 0.002859267 0.002084295 0.008948083 -0.001641430 -0.006977459 -0.001029834 -0.003126250 0.000437963 0.005092108 0.000730403 0.004775222 -0.005161558 -0.001204445 -0.000288030 -0.002979562 0.006953580 -0.006731539 -0.000834327 0.002338045 0.005102625 -0.004195756 -0.002507323 -0.000164786 0.000216546 0.007173293 -0.005457745 0.003266308 0.002632986 0.004633857 0.000876669 0.002238289 -0.000673162 0.001681977 -0.004880483 0.003374292 0.001644347 -0.007595942 0.006687785 0.003395242 -0.003752181 -0.003286505 0.001949237 0.001944526 0.004551660 -0.003387470 0.006641133 0.003666277 -0.006985018 0.002716120 -0.004249332 -0.000252350 -0.001629254 -0.008560214 0.002242399 -0.001685190 -0.005302245 0.006350618 -0.000917383 0.002776357 -0.001089885 0.003942053 0.039920767 0.011158658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1418.29654553569 -1418.29656935807 -0.000023822381 -1418.29656885785 0.000000500218 -1418.29656952770 -0.000000669853 -1418.29656959884 -0.000000071141 -1418.29656961012 -0.000000011276 -1418.29656961116 -0.000000001046 -1418.29656961117 -0.000000000005 -1418.29656961114 0.000000000035 -1418.29656961 9 1.411659049001e+03 -9.641521285046e+03 3.648037175300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 983040000 MDV= 982789123 LenX= 982789123 LenY= 982666182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817185 -18.815605 -18.815060 -18.797254 -18.774880 -18.772063 -18.769378 -18.753713 -10.044410 -10.040881 -10.040778 -10.019240 -9.980445 -9.975749 -9.970951 -9.967304 -9.938461 -9.929246 -9.924672 -9.919384 -9.918441 -9.917782 -9.916745 -9.911491 -9.908439 -9.904684 -9.896751 -9.895234 -9.887784 -1.023714 -1.019040 -1.011285 -0.997816 -0.946614 -0.943223 -0.938591 -0.932422 -0.806116 -0.759408 -0.741675 -0.720880 -0.706749 -0.699328 -0.692809 -0.675079 -0.654732 -0.643696 -0.624581 -0.615262 -0.596481 -0.580745 -0.554990 -0.541694 -0.527076 -0.507237 -0.499647 -0.492544 -0.481608 -0.470177 -0.462360 -0.455302 -0.446284 -0.444678 -0.438496 -0.428915 -0.424863 -0.423427 -0.416477 -0.413840 -0.410989 -0.407656 -0.403421 -0.394970 -0.392102 -0.387872 -0.384767 -0.374452 -0.371701 -0.370425 -0.365866 -0.364141 -0.359421 -0.355895 -0.354497 -0.350009 -0.346489 -0.344753 -0.341793 -0.338232 -0.331535 -0.326955 -0.324798 -0.321175 -0.313742 -0.312104 -0.301372 -0.296390 -0.292606 -0.290179 -0.286961 -0.284810 -0.281880 -0.281633 -0.268065 -0.249144 -0.244680 -0.241302 -0.238012 -0.233671 -0.217488 -0.060849 -0.058247 -0.052850 -0.040270 0.003639 0.034599 0.041753 0.058732 0.061908 0.071709 0.073358 0.077852 0.083805 0.087119 0.091717 0.099563 0.100684 0.106325 0.110065 0.114714 0.117917 0.121926 0.122709 0.124756 0.128803 0.129649 0.132373 0.135719 0.137783 0.142656 0.144660 0.146486 0.151637 0.152520 0.156425 0.158718 0.162570 0.164828 0.169205 0.169523 0.172947 0.175320 0.176948 0.182419 0.183781 0.184598 0.188212 0.194021 0.197188 0.200854 0.204837 0.207420 0.212596 0.220598 0.226275 0.232984 0.238479 0.240335 0.243877 0.245938 0.249402 0.251429 0.256002 0.263339 0.266000 0.268168 0.271699 0.277385 0.282908 0.284710 0.288199 0.290465 0.293189 0.305666 0.310868 0.313513 0.325297 0.328832 0.337183 0.339681 0.348096 0.353003 0.359461 0.363965 0.372388 0.376714 0.380980 0.386156 0.390435 0.393297 0.397600 0.400382 0.408433 0.409310 0.413431 0.420797 0.430823 0.433455 0.441594 0.457495 0.465916 0.475333 0.478837 0.486265 0.488867 0.494148 0.498136 0.503728 0.513246 0.516820 0.523864 0.529767 0.538520 0.543537 0.547988 0.563537 0.565579 0.571084 0.580993 0.605578 0.607415 0.622445 0.625100 0.636026 0.645799 0.664161 0.673722 0.688730 0.693361 0.700334 0.725607 0.737248 0.750023 0.766168 0.773574 0.781258 0.797947 0.802693 0.803114 0.806748 0.831194 0.842777 0.846351 0.859186 0.869802 0.876959 0.879252 0.894210 0.904265 0.909735 0.912758 0.918124 0.918784 0.933279 0.937390 0.949608 0.953316 0.961976 0.983227 0.996401 1.005012 1.022398 1.030553 1.036471 1.045312 1.054585 1.062560 1.069912 1.077562 1.080643 1.082544 1.094695 1.100574 1.104926 1.114512 1.118027 1.127737 1.132742 1.138939 1.149225 1.157052 1.176022 1.180630 1.188587 1.201130 1.211319 1.218040 1.246246 1.250399 1.272479 1.277807 1.296501 1.322833 1.325404 1.327793 1.349031 1.385152 1.407267 1.437644 1.472314 1.522789 1.602830 1.628071 1.653222 1.665931 1.686384 1.704130 1.768621 1.795597 1.828862 1.872239 22.364249 22.367124 22.375626 22.404097 22.454789 22.529780 22.574618 22.577776 22.596999 22.597842 22.601306 22.607064 22.614689 22.637380 22.658953 22.668442 22.682489 22.694853 22.732687 22.744797 22.753040 41.512832 41.513410 41.522500 41.524384 41.528032 41.547551 41.565389 41.572222 29.115140 29.115000 29.115117 29.115279 29.116991 29.116920 29.116577 29.116933 15.957943 15.957731 15.958072 15.956384 15.957498 15.957504 15.956380 15.958988 15.958460 15.956554 15.957008 15.954728 15.958561 15.954707 15.955232 15.954649 15.955610 15.955901 15.955286 15.956639 15.956232 2.418213 2.484293 2.536929 2.463630 2.764323 2.815335 2.845170 2.724097 1.426144 1.512591 1.412655 1.537754 1.551173 1.542164 1.516022 1.556124 1.526135 1.487671 1.445388 1.455869 1.586298 1.709535 1.608857 1.688255 1.587213 1.624343 1.317473 1.602934 1.638924 1.191398 1.290423 1.547493 1.524621 1.588836 1.397043 1.575531 1.382066 1.703653 1.279695 1.344257 1.444418 1.501982 1.578376 1.466631 1.501057 1.372573 1.200031 1.349097 1.310081 1.313934 1.495645 1.506387 1.406999 1.454838 1.445992 1.525881 1.326317 1.455174 1.321405 1.531464 1.704202 1.612051 1.484634 1.672930 1.633598 1.561375 2.015546 1.442378 1.869633 1.630224 1.613869 2.305758 1.673178 1.570524 2.104118 2.285091 2.275051 2.423159 2.419700 2.426595 2.369077 2.241751 2.243048 2.264705 2.247069 2.174985 1.931604 2.194685 1.225447 1.460807 1.430598 1.365266 1.444249 1.417032 1.262001 1.269314 1.318656 1.369058 1.325082 1.422243 1.702340 1.338017 1.567920 1.317808 1.402452 1.334864 1.306161 1.224917 1.531580 1.602795 1.377033 1.446658 1.454904 1.371849 1.635009 1.251165 1.378130 1.171674 1.376341 1.537782 1.402123 1.433457 1.420435 1.357111 1.816925 1.587170 1.589599 1.527537 1.573309 1.531620 1.493402 1.472408 1.518066 1.494170 1.598761 1.570707 1.680710 1.452193 1.644354 1.417472 1.431610 1.522718 1.547096 1.621313 1.572454 1.660992 1.850901 1.549130 1.558922 1.715787 1.773651 1.444846 1.758968 1.511954 1.815594 1.711368 1.673837 1.811761 2.188951 1.944065 1.864644 1.888800 2.238687 2.124447 2.076509 2.178587 2.360065 1.653555 2.285496 2.521397 2.316671 2.117223 2.023438 2.025888 2.143068 2.365999 2.198305 2.337210 1.972093 2.112931 2.523952 2.319242 2.013978 2.503796 2.881906 2.351291 2.518345 2.720380 2.390630 2.223599 2.447210 1.943489 2.124580 2.210001 2.014872 2.326674 2.130065 2.040451 2.088296 2.048948 2.321838 2.286491 2.196251 2.460005 2.259229 2.135474 2.470311 2.245954 2.442516 2.327132 2.227210 2.414642 2.455219 2.346517 2.456538 2.498445 2.417091 2.433883 2.399512 2.378955 2.558694 2.569442 2.805453 2.881234 2.790454 2.746571 2.849747 2.875445 2.854510 2.911169 2.965066 2.733638 2.881945 2.778041 2.881280 2.929491 2.947056 2.883799 2.936833 2.754816 2.822484 2.897215 2.888195 3.004761 2.702958 2.660067 2.800232 2.702978 2.729631 2.829854 2.745652 2.869226 2.799668 2.791165 2.708220 2.763631 2.778564 2.867807 2.834290 2.767496 2.836699 2.781238 2.852788 2.797979 2.859267 2.928938 2.873742 2.911684 2.836664 2.828261 3.023809 2.994742 2.854885 3.143468 3.088949 2.980012 2.984650 3.064509 3.064670 3.288168 3.250549 3.913640 3.404078 3.768283 4.956019 5.107326 4.980955 5.036753 5.294400 5.187166 4.951833 5.170735 57.405170 57.406719 57.405143 57.411245 57.409616 57.415858 57.409799 57.407065 57.393973 57.395296 57.389224 57.394731 57.393939 57.392400 57.394045 57.392207 57.391547 57.387044 57.394809 57.400062 57.392797 105.846549 105.844146 105.846375 105.847545 105.843661 105.844348 105.841435 105.840184 1.411659049001D+03 PT25186.900S 2017-09-23T10:09:20.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13232 0.85929 0.95025 0.87949 1.06117 1.15446 1.23790 0.21677 0.27605 0.40923 1.13227 0.85933 0.94042 0.90176 1.17844 1.05427 1.23725 0.32185 0.20424 0.40417 1.13229 0.85928 0.94266 0.91366 1.04935 1.19582 1.21862 0.15493 0.38486 0.37617 1.13232 0.85925 0.94651 0.91304 1.20864 1.25534 0.99199 0.34545 0.41502 0.10157 1.13248 0.85919 0.97641 0.83408 1.08484 1.20409 1.10831 0.21357 0.40011 0.38484 1.13249 0.85916 0.97538 0.85104 1.08214 1.27866 1.03852 0.31048 0.38866 0.28660 1.13248 0.85918 0.97412 0.85230 1.22797 1.09807 1.07339 0.36056 0.31937 0.30419 1.13242 0.85921 0.96610 0.85891 1.08114 1.03474 1.30356 0.22394 0.35808 0.42685 1.17434 0.81376 0.71466 0.57406 0.85888 0.85715 0.86596 -0.03170 -0.03131 -0.16678 1.17423 0.81382 0.71639 0.63315 0.84019 0.86051 0.95515 -0.01161 -0.00153 0.13757 1.17434 0.81377 0.73801 0.60057 0.90939 0.74082 0.93795 0.09829 0.00268 0.18770 1.17423 0.81398 0.71816 0.71458 0.87300 0.91106 0.89897 0.13270 0.21800 0.16665 1.17431 0.81384 0.73175 0.62438 0.88817 0.81529 0.88870 0.08377 0.05594 0.15433 1.17428 0.81401 0.71997 0.58824 0.85963 0.86804 0.90748 0.02569 0.03701 0.11556 1.17425 0.81397 0.72019 0.59530 0.90089 0.85375 0.89777 0.12392 -0.02536 0.09973 1.17433 0.81386 0.73983 0.57735 0.85604 0.91319 0.82352 0.11722 0.11135 0.08484 1.17439 0.81393 0.74438 0.56626 0.69485 0.93505 0.94015 0.00351 0.11157 0.14332 1.17423 0.81406 0.72238 0.65873 0.88119 0.93193 0.87388 0.09790 0.18699 0.14475 1.17419 0.81417 0.72128 0.74476 0.92779 0.93889 0.86517 0.25827 0.25774 0.15377 1.17420 0.81400 0.72288 0.59572 0.86272 0.89474 0.91759 0.05012 0.07889 0.16401 1.17421 0.81422 0.72488 0.70012 0.93413 0.88104 0.91172 0.23787 0.17025 0.21513 1.17454 0.81390 0.80301 0.22685 0.90729 0.79958 0.77627 0.06661 0.11892 0.15284 1.17419 0.81430 0.72536 0.70182 0.93746 0.85788 0.93817 0.23061 0.13087 0.23468 1.17456 0.81395 0.81153 0.20778 0.77941 0.88472 0.81179 0.10535 0.02839 0.10395 1.17456 0.81390 0.81052 0.20947 0.80731 0.83135 0.83389 0.07611 0.07139 0.08312 1.17455 0.81388 0.81094 0.21018 0.88140 0.74050 0.84996 0.06131 0.11359 0.03822 1.17413 0.81428 0.72741 0.70624 0.95263 0.88017 0.93333 0.21595 0.16276 0.20868 1.17412 0.81427 0.72664 0.71506 0.94291 0.91040 0.91367 0.20452 0.18983 0.19134 1.17412 0.81427 0.72619 0.72023 0.91579 0.95066 0.90119 0.18518 0.23279 0.16686 0.51699 0.18383 0.51845 0.16055 0.52031 0.22215 0.51939 0.24989 0.51959 0.19976 0.52358 0.26333 0.52146 0.19504 0.51573 0.16921 0.52391 0.22215 0.51493 0.25304 0.51921 0.25749 0.51985 0.25518 0.51210 0.23585 0.51680 0.24905 0.51504 0.21250 0.51579 0.24436 0.51589 0.26863 0.51632 0.26260 0.51479 0.27078 0.51127 0.24016 0.51447 0.25067 0.50801 0.24607 0.50807 0.24682 0.50838 0.24440 0.50890 0.24274 0.50770 0.24461 0.50814 0.24407 0.50913 0.24642 0.50543 0.22517 0.50889 0.25531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.176945 -0.234001 -0.227633 -0.169139 -0.197917 -0.203128 -0.201625 -0.244958 0.370980 -0.117872 -0.203518 -0.621339 -0.230461 -0.109917 -0.154408 -0.211531 -0.127421 -0.486043 -0.856021 -0.274873 -0.763559 0.160197 -0.745332 0.278588 0.288381 0.305479 -0.775565 -0.782783 -0.787292 0.299176 0.321001 0.257546 0.230727 0.280650 0.213089 0.283498 0.315061 0.253937 0.232036 0.223297 0.224970 0.252051 0.234151 0.272455 0.239856 0.215479 0.221074 0.214434 0.248572 0.234857 0.245920 0.245107 0.247220 0.248361 0.247692 0.247788 0.244445 0.269401 0.235805 0.00000 -18.77206 -18.76938 -18.75371 -10.04441 -10.04088 -10.04078 -10.01924 -9.98045 -9.97575 -9.97095 -9.96730 -9.93846 -9.92925 -9.92467 -9.91938 -9.91844 -9.91778 -9.91674 -9.91149 -9.90844 -9.90468 -9.89675 -9.89523 -9.88778 -1.02371 -1.01904 -1.01128 -0.99782 -0.94661 -0.94322 -0.93859 -0.93242 -0.80612 -0.75941 -0.74167 -0.72088 -0.70675 -0.69933 -0.69281 -0.67508 -0.65473 -0.64370 -0.62458 -0.61526 -0.59648 -0.58075 -0.55499 -0.54169 -0.52708 -0.50724 -0.49965 -0.49254 -0.48161 -0.47018 -0.46236 -0.45530 -0.44628 -0.44468 -0.43850 -0.42891 -0.42486 -0.42343 -0.41648 -0.41384 -0.41099 -0.40766 -0.40342 -0.39497 -0.39210 -0.38787 -0.38477 -0.37445 -0.37170 -0.37043 -0.36587 -0.36414 -0.35942 -0.35589 -0.35450 -0.35001 -0.34649 -0.34475 -0.34179 -0.33823 -0.33153 -0.32695 -0.32480 -0.32117 -0.31374 -0.31210 -0.30137 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0.51325 0.51682 0.52386 0.52977 0.53852 0.54354 0.54799 0.56354 0.56558 0.57108 0.58099 0.60558 0.60741 0.62244 0.62510 0.63603 0.64580 0.66416 0.67372 0.68873 0.69336 0.70033 0.72561 0.73725 0.75002 0.76617 0.77357 0.78126 0.79795 0.80269 0.80311 0.80675 0.83119 0.84278 0.84635 0.85919 0.86980 0.87696 0.87925 0.89421 0.90427 0.90973 0.91276 0.91812 0.91878 0.93328 0.93739 0.94961 0.95332 0.96198 0.98323 0.99640 1.00501 1.02240 1.03055 1.03647 1.04531 1.05458 1.06256 1.06991 1.07756 1.08064 1.08254 1.09470 1.10057 1.10493 1.11451 1.11803 1.12774 1.13274 1.13894 1.14922 1.15705 1.17602 1.18063 1.18859 1.20113 1.21132 1.21804 1.24625 1.25040 1.27248 1.27781 1.29650 1.32283 1.32540 1.32779 1.34903 1.38515 1.40727 1.43764 1.47231 1.52279 1.60283 1.62807 1.65322 1.66593 1.68638 1.70413 1.76862 1.79560 1.82886 1.87224 22.36425 22.36712 22.37563 22.40410 22.45479 22.52978 22.57462 22.57778 22.59700 22.59784 22.60131 22.60706 22.61469 22.63738 22.65895 22.66844 22.68249 22.69485 22.73269 22.74480 22.75304 41.51283 41.51341 41.52250 41.52438 41.52803 41.54755 41.56539 41.57222 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81719 -18.81560 -18.81506 -18.79725 -18.77488 -18.77206 -18.76938 -18.75371 -10.04441 -10.04088 -10.04078 -10.01924 -9.98045 -9.97575 -9.97095 -9.96730 -9.93846 -9.92925 -9.92467 -9.91938 -9.91844 -9.91778 -9.91674 -9.91149 -9.90844 -9.90468 -9.89675 -9.89523 -9.88778 -1.02371 -1.01904 -1.01128 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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 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-0.000007096 -0.000045463 0.000007631 0.000002277 0.000009166 -0.000029937 -0.000003532 0.000013771 0.000024307 0.000005805 -0.000012700 0.000007590 -0.000006310 -0.000003293 0.000003888 0.000018548 0.000001092 0.000015610 -0.000002846 0.000006569 0.000006768 0.000003459 0.000005634 -0.000006535 -0.000013053 -0.000008665 -0.000002409 0.000001293 0.000018854 -0.000003972 -0.000006517 0.000010832 -0.000000459 0.000000223 -0.000009252 0.000018885 0.000001889 0.000005913 0.000007195 -0.000003186 -0.000003195 0.000001450 -0.000011070 0.000009441 0.000002660 0.000001533 0.000002989 -0.000006628 0.000006337 0.000005024 0.000001637 -0.000005350 0.000006960 0.000006973 0.000005085 0.000001518 -0.000008982 0.000009506 0.000003122 -0.000008291 -0.000003203 -0.000002330 -0.000012356 -0.000004998 0.000001116 0.000000804 -0.000020255 0.000003582 0.000020903 -0.000016314 -0.000014780 -0.000014290 0.000010114 -0.000009107 -0.000009622 -0.000002978 0.000004101 0.000001173 0.000004969 0.000007053 0.000016940 0.000017270 -0.000001131 0.000010928 0.000012385 0.000017957 -0.000000342 -0.000020946 0.000015540 0.000008596 0.000011579 0.000029626 -0.000008058 380.2198999999997 AuxInfo=1/0/N:21,23,28,29,27,19,18,12,14,20,25,26,24,15,17,10,13,16,11,22,9,7,8,6,5,3,4,2,1/CRV:11.3,12.3,13.3,20.3,22.1,23.1,24.1,25.1/rA:59OOOOO1O1O1O1CCCCCCCCCCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s9;s3s10;s10;s12;s4s11s13;s1s15;s14s17;s9;s15;s14;s1s5s20;s20;s2s6;s3s7;s4s8;s24;s25;s26;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000173848 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H30O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2198999999997 0 1 AuxInfo=1/0/N:21,23,28,29,27,19,18,12,14,20,25,26,24,15,17,10,13,16,11,22,9,7,8,6,5,3,4,2,1/CRV:11.3,12.3,13.3,20.3,22.1,23.1,24.1,25.1/rA:59OOOOO1O1O1O1CCCCCCCCCCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s9;s3s10;s10;s12;s4s11s13;s1s15;s14s17;s9;s15;s14;s1s5s20;s20;s2s6;s3s7;s4s8;s24;s25;s26;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27700.inp" -scrdir="/scratch/" chk=000173848-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000173848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000792 0.000113 0.107257 0.022538 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.123684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3163.5284262784 350 816 350 110 110 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 59 59 59 1.00e+00 60 F C21H30O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:21,23,28,29,27,19,18,12,14,20,25,26,24,15,17,10,13,16,11,22,9,7,8,6,5,3,4,2,1/CRV:11.3,12.3,13.3,20.3,22.1,23.1,24.1,25.1/rA:59OOOOO1O1O1O1CCCCCCCCCCCCCC3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s9;s3s10;s10;s12;s4s11s13;s1s15;s14s17;s9;s15;s14;s1s5s20;s20;s2s6;s3s7;s4s8;s24;s25;s26;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2137568 0.1298377 0.1000589 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= 27495 NPrTT= 139300 LenC2= 23706 LenP2D= 71990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.15D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 328 328 329 330 330 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1417.58123655396 -1417.33074300375 0.250493550209 -1417.95567474660 -0.624931742851 -1418.08338068717 -0.127705940568 -1418.28309228076 -0.199711593585 -1418.29459610944 -0.011503828687 -1418.29536410148 -0.000767992040 -1418.29584463721 -0.000480535725 -1418.29588024051 -0.000035603301 -1418.29645559527 -0.000575354764 -1418.29646184374 -0.000006248465 -1418.29645861151 0.000003232229 -1418.29646282005 -0.000004208542 -1418.29646302449 -0.000000204440 -1418.29646302929 -0.000000004800 -1418.29646302941 -0.000000000124 -1418.29646302965 -0.000000000236 -1418.29646302961 0.000000000037 -1418.29646303 18 1.411659626522e+03 -9.641521155655e+03 3.648036639825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390952 IEndB= 390952 NGot= 939524096 MDV= 939272635 LenX= 939272635 LenY= 939149694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523152 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 2.70D+02 4.71D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 1.57D+02 2.88D+00. 177 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 3.74D-01 3.90D-02. 177 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 1.91D-04 1.61D-03. 108 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 1.56D-08 9.71D-06. 5 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 1.84D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 1.82D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 824 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.342 9.475 246.250 -2.039 1.294 209.854 422.873 5.511 374.633 13.455 1.356 408.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17792.500S 2017-09-23T11:23:59.000+02:00 -18.81719 -18.81563 -18.81508 -18.79728 -18.77485 -18.77204 -18.76939 -18.75372 -10.04440 -10.04088 -10.04080 -10.01925 -9.98044 -9.97574 -9.97095 -9.96732 -9.93843 -9.92926 -9.92466 -9.91937 -9.91846 -9.91777 -9.91673 -9.91149 -9.90842 -9.90469 -9.89675 -9.89524 -9.88780 -1.02372 -1.01904 -1.01129 -0.99783 -0.94661 -0.94322 -0.93860 -0.93243 -0.80611 -0.75941 -0.74168 -0.72088 -0.70675 -0.69932 -0.69281 -0.67508 -0.65473 -0.64370 -0.62458 -0.61527 -0.59649 -0.58075 -0.55499 -0.54170 -0.52708 -0.50724 -0.49965 -0.49255 -0.48161 -0.47018 -0.46236 -0.45529 -0.44628 -0.44468 -0.43849 -0.42891 -0.42486 -0.42343 -0.41647 -0.41384 -0.41099 -0.40766 -0.40342 -0.39497 -0.39210 -0.38788 -0.38477 -0.37445 -0.37170 -0.37042 -0.36587 -0.36415 -0.35942 -0.35590 -0.35450 -0.35000 -0.34649 -0.34476 -0.34180 -0.33824 -0.33153 -0.32696 -0.32480 -0.32118 -0.31375 -0.31211 -0.30138 -0.29640 -0.29261 -0.29019 -0.28697 -0.28481 -0.28188 -0.28164 -0.26807 -0.24915 -0.24469 -0.24129 -0.23800 -0.23368 -0.21750 -0.06085 -0.05824 -0.05286 -0.04028 0.00364 0.03459 0.04176 0.05873 0.06191 0.07171 0.07336 0.07786 0.08380 0.08712 0.09172 0.09958 0.10069 0.10633 0.11007 0.11472 0.11792 0.12192 0.12272 0.12476 0.12880 0.12965 0.13239 0.13573 0.13778 0.14266 0.14467 0.14647 0.15164 0.15252 0.15643 0.15871 0.16257 0.16483 0.16920 0.16952 0.17294 0.17532 0.17695 0.18241 0.18377 0.18459 0.18819 0.19402 0.19720 0.20084 0.20484 0.20741 0.21260 0.22059 0.22628 0.23298 0.23849 0.24035 0.24388 0.24595 0.24940 0.25143 0.25600 0.26334 0.26601 0.26816 0.27169 0.27738 0.28289 0.28469 0.28819 0.29045 0.29319 0.30564 0.31088 0.31346 0.32519 0.32880 0.33719 0.33947 0.34810 0.35301 0.35945 0.36394 0.37234 0.37669 0.38096 0.38616 0.39045 0.39327 0.39757 0.40036 0.40840 0.40930 0.41342 0.42079 0.43083 0.43345 0.44159 0.45750 0.46591 0.47532 0.47885 0.48627 0.48889 0.49415 0.49819 0.50373 0.51330 0.51685 0.52386 0.52979 0.53852 0.54355 0.54802 0.56354 0.56559 0.57113 0.58101 0.60559 0.60744 0.62244 0.62509 0.63609 0.64579 0.66416 0.67374 0.68872 0.69336 0.70032 0.72561 0.73726 0.75000 0.76616 0.77357 0.78126 0.79797 0.80271 0.80313 0.80677 0.83119 0.84279 0.84635 0.85919 0.86978 0.87698 0.87924 0.89421 0.90426 0.90974 0.91276 0.91811 0.91877 0.93327 0.93738 0.94961 0.95331 0.96199 0.98325 0.99641 1.00503 1.02239 1.03055 1.03647 1.04532 1.05459 1.06256 1.06992 1.07756 1.08065 1.08255 1.09470 1.10058 1.10493 1.11452 1.11803 1.12775 1.13276 1.13893 1.14923 1.15705 1.17602 1.18065 1.18859 1.20113 1.21132 1.21804 1.24625 1.25040 1.27246 1.27780 1.29649 1.32284 1.32541 1.32779 1.34903 1.38515 1.40726 1.43766 1.47230 1.52280 1.60282 1.62806 1.65321 1.66593 1.68636 1.70415 1.76854 1.79559 1.82885 1.87224 22.36425 22.36711 22.37563 22.40409 22.45479 22.52978 22.57461 22.57777 22.59701 22.59785 22.60132 22.60707 22.61469 22.63738 22.65895 22.66844 22.68248 22.69485 22.73269 22.74481 22.75306 41.51286 41.51341 41.52251 41.52437 41.52802 41.54754 41.56537 41.57221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.213728 -0.276194 -0.258317 -0.248254 -0.208406 -0.238944 -0.236142 -0.262360 0.355665 -0.102970 -0.169107 -0.611095 -0.184492 -0.115996 -0.131511 -0.147528 -0.119483 -0.459936 -0.824678 -0.247564 -0.754991 0.173176 -0.736123 0.293684 0.303275 0.327901 -0.761563 -0.763235 -0.768294 0.277395 0.314894 0.245903 0.228699 0.280898 0.213876 0.271134 0.285094 0.245927 0.228148 0.218854 0.222771 0.247468 0.226123 0.257793 0.238274 0.213315 0.218122 0.219957 0.248451 0.229931 0.251992 0.249180 0.248724 0.250393 0.248642 0.248214 0.247224 0.268782 0.241035 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 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.213728 -0.276194 -0.258317 -0.248254 -0.208406 -0.238944 -0.236142 -0.262360 0.355665 0.174425 0.145786 -0.136494 0.096406 0.097880 0.139624 0.137566 0.126443 -0.012933 -0.128315 0.010229 -0.085280 0.173176 -0.037783 0.293684 0.303275 0.327901 -0.011668 -0.015986 -0.011255 0.00000 -1.94971049e+00 3.59531492e-01 -3.32202850e-02 2.68341710e+02 9.47527345e+00 2.46249542e+02 -2.03935263e+00 1.29404374e+00 2.09854052e+02 -39.7971 -13.2733 -6.9792 -0.0009 -0.0007 -0.0005 5.8038 23.3262 29.8384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.7733 23.1836 29.5032 34.4978 35.8243 39.4066 43.5207 50.9113 67.4594 74.8173 85.8769 88.6205 99.3683 108.2250 120.9177 146.1243 156.7489 167.5443 175.4734 180.7097 193.7835 200.3728 207.0606 234.3964 237.4017 245.1237 255.4014 261.1726 275.9718 283.4775 294.9335 331.1417 332.3145 363.5112 370.1340 389.2798 404.3718 427.9054 438.1836 452.5846 484.8812 494.7890 517.9153 546.9969 557.9518 565.9502 567.3158 575.6019 594.1718 603.3583 619.6470 642.3855 651.5503 688.2762 708.7498 744.8460 750.5460 760.9504 776.4825 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