Gaussian 09 GINC-KIMIK2062 CBGUSER 000102243 EM64L-G09RevD.01 27-Jul-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 394.23990639999965 0 1 AuxInfo=1/0/N:30,20,22,16,21,26,23,24,15,14,28,29,27,9,17,8,18,19,25,13,11,12,10,2,1,7,5,4,3,6/CRV:5.3,6.3,7.3,8.3,12.3,13.3,15.3,17.3,19.3,26.1,27.1,28.1/rA:56FFOO1O1OO1CCCCCCCCCC3C3CCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s10;s3s10;s11s13;s8;s9;s11;s12;s2s15s18;s11;s16s17;s12;s12;s18;s4s17;s23;s5s24s26;s6s25;s6s7;s29;s8;s9;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;s20;s21;s22;s22;s22;s23;s3;s24;s26;s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14791.inp" -scrdir="/scratch/" chk=000102243.chk nprocshared=4 mem=3GB #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 000102243 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 19 19 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 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 18.9984033 18.9984033 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 22 22 22 23 23 24 24 25 26 26 28 28 29 30 30 30 10 19 13 49 25 27 28 29 29 9 10 15 31 11 16 32 12 13 14 17 20 18 22 23 14 33 34 35 19 36 37 21 38 39 21 25 19 24 40 41 42 43 44 45 46 47 26 48 27 50 28 27 51 52 53 30 54 55 56 1.3882 1.3653 1.4196 0.9722 1.2395 1.2264 1.4134 1.3712 1.2236 1.531 1.5708 1.5357 1.0945 1.5454 1.5295 1.1065 1.5796 1.5621 1.5369 1.5076 1.5462 1.5365 1.5466 1.5218 1.5487 1.0965 1.0983 1.0967 1.5228 1.0968 1.0982 1.5067 1.0939 1.094 1.3426 1.4523 1.5094 1.3425 1.0948 1.0968 1.0916 1.0966 1.0797 1.0952 1.0981 1.0939 1.3362 1.0879 1.4774 1.0846 1.5215 1.4738 1.0838 1.0959 1.0959 1.4988 1.0928 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 28 9 9 9 10 10 15 8 8 8 11 11 16 1 1 1 8 8 12 9 9 9 14 14 17 10 10 10 18 18 22 3 3 3 10 10 14 11 11 11 13 13 34 8 8 8 19 19 36 9 9 9 21 21 38 11 11 21 12 12 19 2 2 2 15 15 18 11 11 11 41 41 42 16 16 17 12 12 12 45 45 46 12 12 26 18 18 27 4 4 17 23 23 27 5 5 24 6 6 6 25 25 52 6 6 7 29 29 29 54 54 55 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 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 30 30 30 30 30 30 49 29 10 15 31 15 31 31 11 16 32 16 32 32 8 12 13 12 13 13 14 17 20 17 20 20 18 22 23 22 23 23 10 14 33 14 33 33 13 34 35 34 35 35 19 36 37 36 37 37 21 38 39 38 39 39 21 25 25 19 24 24 15 18 40 18 40 40 41 42 43 42 43 43 17 44 44 45 46 47 46 47 47 26 48 48 27 50 50 17 28 28 27 51 51 24 26 26 25 52 53 52 53 53 7 30 30 54 55 56 55 56 56 107.9353 116.1229 108.2892 110.8456 109.4183 111.067 109.7918 107.4178 112.4428 121.0641 105.4064 104.763 107.9943 104.3498 105.5136 105.3646 103.982 111.7789 112.622 116.3592 106.5888 97.7316 115.125 118.51 111.6566 106.8078 107.4091 114.2518 110.0704 107.5537 111.2681 106.3132 112.4546 108.2864 106.6614 114.3688 108.3468 106.27 112.6232 109.5406 110.0423 108.4663 109.3458 106.6321 112.1704 110.3761 110.4711 108.6157 109.3098 105.6731 99.295 111.4056 113.4955 111.2921 111.4366 109.6093 111.661 125.3406 122.9034 115.659 123.477 120.8313 107.4523 112.0557 106.2796 110.5882 110.3621 109.9934 110.4709 113.3404 112.3875 107.2864 106.8784 106.1035 110.7981 121.8862 127.3148 112.3004 111.0959 112.7719 106.07 107.2076 107.0032 125.3496 117.48 117.1495 121.5894 121.9504 116.454 121.0638 121.6606 117.2757 120.4651 121.3666 118.1648 121.1012 121.0879 117.8099 111.0489 108.7701 108.6901 108.6139 108.645 111.0829 125.7429 110.2006 124.0565 109.7811 109.7842 109.3853 110.6469 108.6033 108.6087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 49 49 49 29 29 29 28 28 10 10 10 15 15 15 31 31 31 9 9 9 15 15 15 31 31 31 9 9 9 10 10 10 31 31 31 8 8 8 16 16 16 32 32 32 8 8 8 11 11 11 32 32 32 1 1 1 8 8 8 13 13 13 1 1 1 8 8 8 12 12 12 9 9 9 17 17 17 20 20 20 9 9 14 14 20 20 9 9 9 14 14 14 17 17 17 10 10 22 22 23 23 10 10 10 18 18 18 23 23 23 10 10 18 18 22 22 3 3 3 10 10 10 33 33 33 8 8 8 36 36 36 37 37 37 9 9 38 38 39 39 11 11 25 25 11 11 21 21 12 12 12 24 24 24 12 12 19 19 12 12 48 48 18 18 50 50 4 4 4 17 17 17 23 23 51 51 6 6 6 7 7 7 3 3 3 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 29 29 29 29 29 29 13 13 13 28 28 28 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 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 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 25 25 25 25 19 19 19 19 19 19 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 27 27 27 30 30 30 30 30 30 10 14 33 25 52 53 7 30 11 16 32 11 16 32 11 16 32 1 12 13 1 12 13 1 12 13 19 36 37 19 36 37 19 36 37 14 17 20 14 17 20 14 17 20 21 38 39 21 38 39 21 38 39 18 22 23 18 22 23 18 22 23 3 14 33 3 14 33 3 14 33 13 34 35 13 34 35 13 34 35 21 25 21 25 21 25 41 42 43 41 42 43 41 42 43 19 24 19 24 19 24 45 46 47 45 46 47 45 46 47 26 48 26 48 26 48 11 34 35 11 34 35 11 34 35 2 18 40 2 18 40 2 18 40 17 44 17 44 17 44 16 44 16 44 4 28 4 28 2 15 40 2 15 40 27 50 27 50 27 51 27 51 5 26 5 26 6 52 53 6 52 53 5 24 5 24 54 55 56 54 55 56 -174.4137 58.2296 -55.7802 -179.9998 60.5275 -60.5395 -0.0087 179.9732 62.5327 -172.6702 -54.8878 -175.3976 -50.6005 67.1819 -57.1131 67.684 -174.5335 62.7955 176.8134 -49.9926 -59.1384 54.8794 -171.9266 -177.7936 -63.7757 69.4183 -174.9523 63.7781 -52.726 -54.5198 -175.7894 67.7065 65.5557 -55.7138 -172.218 -65.751 171.3571 58.6525 160.9202 38.0283 -74.6764 50.122 -72.7699 174.5254 -164.8614 77.7918 -46.5045 -36.5723 -153.9191 81.7847 76.8292 -40.5176 -164.8139 60.7795 179.9841 -60.5048 -53.3305 65.8741 -174.6148 175.3497 -65.4457 54.0654 166.9928 -68.9572 49.3534 -79.281 44.769 163.0796 51.6447 175.6947 -65.9947 56.6031 -64.196 178.8823 165.3604 44.5614 -72.3603 -69.9074 169.2936 52.3719 -25.9345 157.5376 -139.6144 43.8576 93.3156 -83.2124 -178.8036 -58.3707 61.9251 -57.1018 63.3312 -176.3731 73.9259 -165.6411 -45.3454 55.5583 -122.3718 -67.8551 114.2148 176.0878 -1.8423 74.2559 -167.1301 -47.0059 -166.6211 -48.0071 72.1171 -47.347 71.267 -168.6089 120.7032 -61.0132 1.7542 -179.9622 -115.0624 63.2211 77.4297 -161.158 -45.2412 -48.8191 72.5932 -171.49 -168.3023 -46.89 69.0268 176.7371 54.1502 -67.7877 -60.987 176.4261 54.4882 53.8526 -68.7342 169.3278 20.8555 -158.8159 138.288 -41.3834 -99.0297 81.2988 3.5732 -176.7776 -179.8 -0.1508 -3.8006 176.1588 -179.9567 0.0027 -176.5082 -56.6495 65.5049 1.4811 121.3399 -116.5057 0.4126 179.4694 -177.4145 1.6422 -0.2035 179.1018 -178.4921 0.8131 -179.0492 1.3148 1.8448 -177.7912 -0.5411 119.025 -120.0283 179.4998 -60.9341 60.0126 178.9419 -1.422 -0.3852 179.2509 60.8634 -60.9796 179.9376 -119.1545 119.0025 -0.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 27028 NPrTT= 138258 LenC2= 21551 LenP2D= 66367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 5.89D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00087 0.00208 0.00235 0.00372 0.00502 0.00531 0.00620 0.00667 0.00813 0.00820 0.00882 0.01223 0.01248 0.01384 0.01430 0.01558 0.01679 0.01732 0.01769 0.01968 0.02123 0.02189 0.02495 0.02739 0.03176 0.03328 0.03596 0.03686 0.04033 0.04164 0.04315 0.04412 0.04535 0.04594 0.04744 0.04933 0.05002 0.05088 0.05313 0.05354 0.05399 0.05504 0.05625 0.05676 0.05702 0.05799 0.05929 0.06172 0.06375 0.06459 0.06798 0.07061 0.07320 0.07337 0.07665 0.07892 0.08072 0.08095 0.08245 0.08318 0.08601 0.08699 0.09060 0.09203 0.10521 0.11583 0.11787 0.12732 0.13314 0.13614 0.14475 0.15382 0.15704 0.15894 0.15970 0.15982 0.15998 0.16008 0.16010 0.16021 0.16064 0.16095 0.16179 0.16268 0.16334 0.16654 0.16742 0.17755 0.18357 0.19521 0.20430 0.20752 0.22083 0.22574 0.22711 0.22941 0.23379 0.23913 0.24140 0.24703 0.24993 0.25170 0.25804 0.26415 0.26460 0.26799 0.27023 0.27889 0.28050 0.28291 0.28660 0.28828 0.28906 0.29420 0.29514 0.29636 0.29940 0.30269 0.31631 0.32251 0.32676 0.33095 0.33213 0.33824 0.33852 0.33897 0.33936 0.33990 0.34042 0.34062 0.34072 0.34122 0.34182 0.34245 0.34346 0.34366 0.34387 0.34456 0.34505 0.34596 0.34656 0.34746 0.34994 0.35017 0.35352 0.35462 0.35608 0.36118 0.36757 0.39252 0.40091 0.43357 0.49924 0.51121 0.52794 0.53439 0.53513 0.58094 0.86117 0.88768 0.93173 RFO step: Lambda=-1.57033849D-08. 1 2 0.00065245 0.00000059 0.00000029 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 2.83170 2.76975 2.79570 1.87134 2.39177 2.40901 2.76920 2.66726 2.36021 2.90702 2.94844 2.93118 2.09131 2.95696 2.93139 2.09873 2.99834 2.95591 2.92025 2.91356 2.94959 2.89716 2.97397 2.86851 2.93496 2.09688 2.09126 2.09261 2.90606 2.08741 2.08842 2.87856 2.08784 2.10077 2.59581 2.79543 2.86092 2.57608 2.09492 2.08763 2.08233 2.08848 2.07075 2.07675 2.08584 2.08581 2.57164 2.07440 2.79790 2.06840 2.91676 2.80416 2.07129 2.09210 2.08260 2.84990 2.08837 2.08176 2.07827 1.88610 2.01089 1.88370 1.94343 1.91104 1.92696 1.88305 1.91443 1.96515 2.12260 1.85344 1.82175 1.84434 1.83561 1.82701 1.82298 1.75852 1.96292 2.02935 2.02350 1.86035 1.73856 1.98982 2.05648 1.95239 1.86007 1.86331 1.95931 1.92821 1.89551 1.96192 1.85703 1.88981 1.95669 1.89237 1.99832 1.84206 1.87865 1.96516 1.90660 1.94138 1.88156 1.90587 1.85930 1.96291 1.91926 1.90647 1.90503 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0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00002 0.00000 -0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00006 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00001 0.00008 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00005 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00008 0.00001 -0.00004 -0.00002 0.00006 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 0.00005 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00001 -0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00016 0.00012 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00008 -0.00018 0.00007 0.00003 -0.00003 -0.00004 0.00007 -0.00011 0.00004 0.00008 -0.00003 -0.00007 0.00008 -0.00061 -0.00065 -0.00062 0.00080 0.00102 0.00092 0.00002 0.00026 -0.00003 -0.00009 -0.00006 0.00000 -0.00006 -0.00003 0.00000 -0.00006 -0.00003 0.00008 0.00003 0.00012 0.00003 -0.00002 0.00007 0.00006 0.00000 0.00009 -0.00007 -0.00004 -0.00007 -0.00003 0.00000 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00011 -0.00006 0.00005 -0.00003 0.00001 0.00001 -0.00007 -0.00002 -0.00004 -0.00002 -0.00002 -0.00008 -0.00007 -0.00006 -0.00007 -0.00005 -0.00004 0.00001 0.00002 0.00002 0.00007 0.00007 0.00007 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 0.00001 -0.00011 -0.00011 -0.00005 0.00000 0.00000 0.00006 0.00002 -0.00002 0.00003 0.00005 0.00002 0.00007 0.00007 0.00003 0.00008 0.00016 0.00007 0.00015 0.00007 0.00012 0.00004 0.00004 0.00006 0.00002 -0.00001 0.00001 -0.00004 0.00006 0.00008 0.00003 -0.00003 0.00002 -0.00008 -0.00003 -0.00005 0.00000 0.00019 0.00019 0.00025 0.00019 0.00019 0.00025 0.00018 0.00019 0.00024 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00003 0.00005 0.00000 0.00003 0.00005 0.00000 -0.00004 -0.00002 -0.00006 0.00012 0.00011 0.00009 0.00010 0.00009 0.00007 0.00014 0.00013 0.00011 0.00019 -0.00001 0.00015 -0.00005 0.00013 -0.00007 -0.00022 -0.00001 -0.00013 0.00008 -0.00100 -0.00123 -0.00110 -0.00133 -0.00010 -0.00009 -0.00009 -0.00016 -0.00015 -0.00014 0.00002 0.00000 0.00008 0.00006 -0.00003 0.00000 -0.00004 -0.00002 -0.00003 -0.00005 -0.00001 -0.00002 -0.00080 -0.00090 -0.00093 -0.00057 -0.00067 -0.00070 0.00004 0.00005 0.00002 0.00003 0.00121 0.00129 0.00110 0.00147 0.00155 0.00136 2.83177 2.76978 2.79572 1.87134 2.39179 2.40903 2.76908 2.66741 2.36018 2.90702 2.94843 2.93118 2.09131 2.95697 2.93134 2.09874 2.99834 2.95588 2.92026 2.91357 2.94956 2.89719 2.97398 2.86850 2.93491 2.09687 2.09126 2.09260 2.90606 2.08739 2.08841 2.87850 2.08782 2.10079 2.59581 2.79538 2.86089 2.57607 2.09491 2.08764 2.08233 2.08847 2.07074 2.07674 2.08583 2.08580 2.57163 2.07439 2.79788 2.06839 2.91682 2.80414 2.07128 2.09211 2.08259 2.84985 2.08838 2.08173 2.07828 1.88611 2.01097 1.88372 1.94346 1.91102 1.92696 1.88303 1.91443 1.96515 2.12255 1.85347 1.82175 1.84435 1.83564 1.82696 1.82294 1.75851 1.96297 2.02935 2.02352 1.86032 1.73857 1.98979 2.05656 1.95240 1.86003 1.86329 1.95937 1.92820 1.89549 1.96193 1.85701 1.88979 1.95667 1.89231 1.99837 1.84209 1.87866 1.96516 1.90661 1.94139 1.88159 1.90588 1.85925 1.96286 1.91928 1.90646 1.90502 1.88020 1.88823 1.75363 1.98418 1.97102 1.96774 1.92330 1.86490 1.91685 2.15001 2.20826 1.99805 2.14787 2.13726 1.88178 1.92550 1.83071 1.95521 1.93370 1.93229 1.90585 1.95662 1.93846 1.88414 1.87516 1.90108 1.94938 2.13921 2.19368 1.92287 1.89363 1.96254 1.91344 1.88533 1.88542 2.16280 2.00981 2.10861 2.13341 2.10791 2.04183 2.12355 2.10684 2.05279 2.12547 2.12611 2.03157 2.12583 2.12293 2.03437 1.93739 1.92154 1.83991 1.90836 1.93517 1.92077 2.13774 1.92276 2.22268 1.89754 1.93608 1.91964 1.87873 1.90018 1.93059 2.89816 0.67694 -1.39456 1.38302 -0.73255 -2.80359 0.14173 -3.00076 1.05003 -3.05343 -0.96036 -3.11554 -0.93581 1.15725 -0.99541 1.18431 -3.00581 1.12996 3.09858 -0.79247 -0.99788 0.97074 -2.92031 -3.08975 -1.12113 1.27100 -2.99478 1.16150 -0.90820 -0.90258 -3.02949 1.18400 1.17027 -0.95664 -3.02634 -1.16895 2.96759 0.99388 2.77807 0.63143 -1.34228 0.84695 -1.29970 3.00978 -2.84151 1.33520 -0.79334 -0.59745 -2.70392 1.45072 1.33999 -0.76647 -2.89502 0.98047 3.05567 -1.15774 -0.99063 1.08457 -3.12884 2.89776 -1.31022 0.75955 2.81465 -1.27153 0.79127 -1.50644 0.69057 2.75337 0.85970 3.05670 -1.16368 0.99333 -1.09656 3.13912 2.92629 0.83641 -1.21110 -1.19246 3.00084 0.95333 -0.43688 2.83298 -2.43766 0.83220 1.63562 -1.37770 3.03191 -1.16414 0.96710 -1.13893 0.94821 3.07945 1.13195 -3.06410 -0.93286 0.99477 -2.14311 -1.12153 2.02377 3.11170 -0.02618 1.14270 -3.04571 -0.96138 -3.08431 -0.98953 1.09480 -0.96857 1.12622 -3.07264 2.11086 -1.09781 0.03149 3.10601 -2.04118 1.03333 1.37069 -2.80818 -0.79485 -0.79100 1.31331 -2.95655 -2.83295 -0.72863 1.28469 3.02195 0.90014 -1.26711 -1.12625 3.03512 0.86788 0.92017 -1.20165 2.91430 0.33735 -2.84800 2.45554 -0.72980 -1.74577 1.35207 0.06751 -3.02868 3.07549 -0.02070 0.05739 -3.08327 -2.93389 0.20863 -3.07428 -0.97778 1.19025 0.06363 2.16013 -1.95502 0.01963 -3.13186 -3.11797 0.01374 -0.02981 3.10190 -3.10070 0.03101 3.13770 -0.01405 0.00564 3.13708 -0.09643 2.02687 -2.13540 3.04424 -1.11564 1.00527 -3.13279 0.01894 0.01817 -3.11328 1.40041 -0.66222 -2.80370 -1.74213 2.47843 0.33695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000004 0.005304 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.435721e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 22 22 22 23 23 24 24 25 26 26 28 28 29 30 30 30 10 19 13 49 25 27 28 29 29 9 10 15 31 11 16 32 12 13 14 17 20 18 22 23 14 33 34 35 19 36 37 21 38 39 21 25 19 24 40 41 42 43 44 45 46 47 26 48 27 50 28 27 51 52 53 30 54 55 56 1.4985 1.4657 1.4794 0.9903 1.2657 1.2748 1.4654 1.4115 1.249 1.5383 1.5602 1.5511 1.1067 1.5648 1.5512 1.1106 1.5867 1.5642 1.5453 1.5418 1.5609 1.5331 1.5738 1.5179 1.5531 1.1096 1.1066 1.1074 1.5378 1.1046 1.1051 1.5233 1.1048 1.1117 1.3736 1.4793 1.5139 1.3632 1.1086 1.1047 1.1019 1.1052 1.0958 1.099 1.1038 1.1038 1.3609 1.0977 1.4806 1.0945 1.5435 1.4839 1.0961 1.1071 1.1021 1.5081 1.1051 1.1016 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 28 9 9 9 10 10 15 8 8 8 11 11 16 1 1 1 8 8 12 9 9 9 14 14 17 10 10 10 18 18 22 3 3 3 10 10 14 11 11 11 13 13 34 8 8 8 19 19 36 9 9 9 21 21 38 11 11 21 12 12 19 2 2 2 15 15 18 11 11 11 41 41 42 16 16 17 12 12 12 45 45 46 12 12 26 18 18 27 4 4 17 23 23 27 5 5 24 6 6 6 25 25 52 6 6 7 29 29 29 54 54 55 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 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 30 30 30 30 30 30 49 29 10 15 31 15 31 31 11 16 32 16 32 32 8 12 13 12 13 13 14 17 20 17 20 20 18 22 23 22 23 23 10 14 33 14 33 33 13 34 35 34 35 35 19 36 37 36 37 37 21 38 39 38 39 39 21 25 25 19 24 24 15 18 40 18 40 40 41 42 43 42 43 43 17 44 44 45 46 47 46 47 47 26 48 48 27 50 50 17 28 28 27 51 51 24 26 26 25 52 53 52 53 53 7 30 30 54 55 56 55 56 56 108.0653 115.2158 107.9282 111.3502 109.4943 110.4067 107.8909 109.689 112.5946 121.6162 106.1945 104.3788 105.6729 105.1724 104.6799 104.4492 100.7557 112.467 116.2729 115.9382 106.5902 99.6119 114.008 117.8278 111.8639 106.574 106.7596 112.2604 110.4784 108.6046 112.4095 106.3999 108.278 112.11 108.4246 114.4952 105.5424 107.6385 112.5956 109.2402 111.2326 107.8055 109.1986 106.5303 112.4665 109.9657 109.2324 109.15 107.726 108.1862 100.4763 113.6867 112.928 112.7425 110.1965 106.8519 109.8282 123.1855 126.5231 114.4809 123.0642 122.4546 107.8178 110.3231 104.8933 112.0245 110.7935 110.7111 109.1955 112.1073 111.0655 107.9522 107.438 108.9249 111.6902 122.5684 125.6889 110.1726 108.4971 112.4437 109.6317 108.0242 108.0249 123.9202 115.1529 120.8141 122.2366 120.7743 116.9868 121.6687 120.7219 117.6094 121.7806 121.8166 116.4006 121.8018 121.6366 116.559 111.006 110.0941 105.4145 109.3509 110.8731 110.0501 122.4849 110.1684 127.3467 108.7274 110.927 109.9828 107.6451 108.876 110.6097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 49 49 49 29 29 29 28 28 10 10 10 15 15 15 31 31 31 9 9 9 15 15 15 31 31 31 9 9 9 10 10 10 31 31 31 8 8 8 16 16 16 32 32 32 8 8 8 11 11 11 32 32 32 1 1 1 8 8 8 13 13 13 1 1 1 8 8 8 12 12 12 9 9 9 17 17 17 20 20 20 9 9 14 14 20 20 9 9 9 14 14 14 17 17 17 10 10 22 22 23 23 10 10 10 18 18 18 23 23 23 10 10 18 18 22 22 3 3 3 10 10 10 33 33 33 8 8 8 36 36 36 37 37 37 9 9 38 38 39 39 11 11 25 25 11 11 21 21 12 12 12 24 24 24 12 12 19 19 12 12 48 48 18 18 50 50 4 4 4 17 17 17 23 23 51 51 6 6 6 7 7 3 3 3 6 6 6 6 6 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 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16 32 1 12 13 1 12 13 1 12 13 19 36 37 19 36 37 19 36 37 14 17 20 14 17 20 14 17 20 21 38 39 21 38 39 21 38 39 18 22 23 18 22 23 18 22 23 3 14 33 3 14 33 3 14 33 13 34 35 13 34 35 13 34 35 21 25 21 25 21 25 41 42 43 41 42 43 41 42 43 19 24 19 24 19 24 45 46 47 45 46 47 45 46 47 26 48 26 48 26 48 11 34 35 11 34 35 11 34 35 2 18 40 2 18 40 2 18 40 17 44 17 44 17 44 16 44 16 44 4 28 4 28 2 15 40 2 15 40 27 50 27 50 27 51 27 51 5 26 5 26 6 52 53 6 52 53 5 24 5 24 54 55 56 54 55 166.087 38.8228 -79.8672 79.1959 -42.0304 -160.6865 8.1194 -171.9454 60.1643 -174.9434 -55.0214 -178.5071 -53.6148 66.3073 -57.0328 67.8595 -172.2184 64.7372 177.5339 -45.4119 -57.176 55.6208 -167.3251 -177.0331 -64.2363 72.8178 -171.5843 66.551 -52.0323 -51.7125 -173.5773 67.8395 67.0549 -54.8099 -173.3931 -66.9742 170.0365 56.9486 159.1693 36.18 -76.9079 48.5259 -74.4635 172.4486 -162.8045 76.503 -45.4544 -34.2267 -154.9192 83.1235 76.7797 -43.9128 -165.8701 56.1759 175.0762 -66.3349 -56.7629 62.1374 -179.2737 166.0307 -75.069 43.5199 161.2707 -72.85 45.3361 -86.3065 39.5728 157.759 49.2568 175.1361 -66.6777 56.9123 -62.8272 179.8562 167.6613 47.9217 -69.3948 -68.3267 171.9338 54.6172 -25.0403 162.3139 -139.6763 47.6779 93.7071 -78.9387 173.7132 -66.7036 55.4098 -65.2552 54.328 176.4415 64.8524 -175.5644 -53.4509 56.9982 -122.7926 -64.2543 115.9549 178.2904 -1.5003 65.4608 -174.5172 -55.097 -176.7287 -56.7068 62.7134 -55.5053 64.5167 -176.0631 120.9447 -62.899 1.8042 177.9605 -116.9528 59.2034 78.5332 -160.8998 -45.542 -45.3227 75.2442 -169.3979 -162.3136 -41.7467 73.6112 173.1382 51.5676 -72.605 -64.535 173.8944 49.7218 52.7138 -68.8568 166.9706 19.3178 -163.1775 140.6836 -41.8118 -100.0329 77.4718 3.8809 -173.5298 176.2203 -1.1904 3.3455 -176.5879 -168.0369 12.0297 -176.1373 -56.0172 68.2014 3.6548 123.775 -112.0064 1.1234 -179.4421 -178.6509 0.7836 -1.7063 177.7261 -177.6548 1.7777 179.7788 -0.8026 0.3241 179.7427 -5.4794 116.1827 -122.2964 174.4547 -63.8832 57.6377 -179.4982 1.0822 1.0402 -178.3794 80.1682 -38.0162 -160.7036 -99.9006 141.915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 394.23990639999965 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-0.00043 -0.00036 -0.00067 -0.00067 0.00043 0.00000 -0.00181 0.00423 0.00277 0.00532 0.00627 0.00324 -0.00029 -0.00021 0.00174 0.01445 0.00916 -0.00410 0.01868 -0.00684 -0.01538 0.00743 0.01452 -0.00652 -0.00053 -0.00273 0.00793 -0.00394 -0.00298 0.02247 -0.00591 -0.00292 0.00228 -0.00103 -0.00066 -0.00194 -0.00721 -0.00259 0.00359 0.00433 -0.00546 -0.01465 -0.01024 0.03072 -0.03546 -0.17051 -0.06955 0.06113 -0.01370 0.00280 0.00561 -0.01125 -0.00024 -0.00704 -0.00659 -0.01494 -0.01335 0.02472 -0.03035 -0.03289 0.00277 -0.00309 0.00293 -0.00112 -0.00268 0.00046 0.00234 0.00008 -0.00057 0.00095 0.00186 0.00178 -0.00295 0.00006 0.00002 -0.00001 -0.00035 0.00072 0.00581 0.00785 0.12590 -0.32488 0.22676 -0.05901 0.09428 0.09628 -0.02371 -0.07951 0.03492 -0.36814 0.16232 -0.32177 -0.08087 -0.12862 0.00945 0.05271 0.13598 0.18131 0.00986 -0.26149 0.14540 -0.22851 -0.71673 0.08001 0.11887 0.06435 0.06880 0.94897 1.34374 0.05179 -0.57088 0.13047 -0.46294 0.13362 0.20143 0.07124 0.01517 0.43766 -0.34375 -0.03365 -0.34129 0.13458 -0.11842 0.39470 -0.25268 -0.04145 -0.15247 -0.07015 0.17329 0.19971 0.27172 -0.06311 0.59133 0.62829 0.03707 0.01973 0.13631 -0.07116 -0.01627 0.19605 -0.04921 -0.18793 0.25158 -0.11990 -0.02020 0.00872 -0.06579 -0.00943 0.07084 -0.02217 0.07252 0.03097 0.11514 0.11015 0.05891 0.02645 0.05290 -0.03564 0.06476 0.42211 0.14636 -0.11372 -0.09320 0.03239 0.18023 0.00759 -0.14301 -0.06088 -0.07623 -0.12572 -0.00098 -0.12416 -0.04224 0.00695 0.05812 0.03558 0.01868 -0.00299 -0.14755 -0.00400 0.12988 -0.01258 -0.09843 0.27411 -0.09941 -0.01425 0.28358 0.17831 -0.24162 -0.54239 0.07500 0.23630 -0.02126 0.11009 -0.06075 -0.13885 0.05921 0.39175 -0.11149 0.15200 -0.07146 -0.03965 0.12280 0.15556 -0.06536 -0.23138 0.19898 -0.02390 -0.07141 -0.11048 -0.22685 -0.05981 0.00444 0.07289 0.01895 0.01830 -0.28922 0.08440 -0.19605 -1.13495 -0.86123 -0.44915 0.31635 -0.25860 -0.22337 -0.03132 0.03227 0.18613 0.12760 -0.22215 0.01529 0.53824 -0.27623 0.17302 0.07497 0.37244 -0.07813 -0.11274 0.18791 -0.06306 -0.08611 0.19742 0.11026 -0.04648 0.03090 2.03129 0.10290 -0.54926 -0.07753 0.24387 0.46813 -0.09522 -0.03898 0.04546 -0.01749 0.14589 -0.09355 -0.02843 0.02994 0.14230 -0.15792 0.14322 -0.02890 -0.02192 -0.32184 0.38829 -0.23951 -0.02207 0.00331 0.05512 -0.10810 -0.01075 -0.04724 0.01727 -0.00865 -0.03575 -0.03107 -0.08540 -0.25543 -0.09749 -0.00590 -0.11109 -0.01721 -0.00254 0.01352 -0.00988 -0.06202 -0.00892 0.00023 -0.00079 -0.00362 0.01253 0.02562 -0.00952 0.01149 -0.12461 -0.03952 0.01382 -0.00898 0.00006 0.00243 -0.00353 -0.00097 -0.00135 0.00058 0.00017 -0.00680 -0.00398 -0.02412 0.03089 0.00069 -0.00637 0.00004 0.00011 0.00114 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 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 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 1 -4.5781 -0.6400 4.5932 6.5166 -225.6028 -169.9021 -178.9370 -0.0056 19.7879 1.9944 -34.1222 21.5785 12.5436 -0.0056 19.7879 1.9944 -282.0296 -43.8487 -5.5181 33.8447 -99.0141 139.1114 -45.4939 5.9038 4.9081 -25.5951 -19840.2756 -2119.0601 -1347.9568 1053.4744 734.6192 -172.4606 -18.1229 73.4710 -1.5689 -3591.6677 -3434.5407 -548.7790 134.6039 -55.9146 86.5610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.23990639999965 AuxInfo=1/0/N:30,20,22,16,21,26,23,24,15,14,28,29,27,9,17,8,18,19,25,13,11,12,10,2,1,7,5,4,3,6/CRV:5.3,6.3,7.3,8.3,12.3,13.3,15.3,17.3,19.3,26.1,27.1,28.1/rA:56FFOO1O1OO1CCCCCCCCCC3C3CCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s10;s3s10;s11s13;s8;s9;s11;s12;s2s15s18;s11;s16s17;s12;s12;s18;s4s17;s23;s5s24s26;s6s25;s6s7;s29;s8;s9;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;s20;s21;s22;s22;s22;s23;s3;s24;s26;s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3985314 0.0689538 0.0645832 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= 319 319 319 321 321 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 27028 NPrTT= 138258 LenC2= 21736 LenP2D= 66730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 6.03D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 319 320 320 320 320 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1465.39305053830 -1465.45456944856 -0.061518910259 -1462.98019975537 2.474369693188 -1465.73179402398 -2.751594268612 -1465.46175150211 0.270042521868 -1465.92210915442 -0.460357652310 -1465.97543990165 -0.053330747231 -1465.97826812806 -0.002828226403 -1465.97907849906 -0.000810371009 -1465.97929029497 -0.000211795903 -1465.97930491022 -0.000014615251 -1465.97941221290 -0.000107302683 -1465.97961064970 -0.000198436803 -1465.97966142685 -0.000050777142 -1465.97966764215 -0.000006215300 -1465.97999713767 -0.000329495527 -1465.98001308200 -0.000015944328 -1465.98001116528 0.000001916723 -1465.98001325111 -0.000002085831 -1465.98001331613 -0.000000065021 -1465.98001331854 -0.000000002415 -1465.98001331881 -0.000000000269 -1465.98001331884 -0.000000000024 -1465.98001331887 -0.000000000033 -1465.98001332 24 1.461036981783e+03 -9.614101340879e+03 3.595299961195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 402653184 MDV= 402399483 LenX= 402399483 LenY= 402275138 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. -1.80116063e+00 -2.51778340e-01 1.80709297e+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 9 9 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 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 -0.001819653 0.001149977 -0.056463901 0.035194080 0.049119883 -0.026263384 0.022669433 0.005554248 0.033368301 -0.001996473 -0.038689964 0.005400052 0.054491848 -0.000310274 -0.043596564 -0.002978248 -0.026442356 0.002254120 0.003239950 0.044598427 -0.004155531 0.000793496 0.002986824 -0.000635146 0.017247446 -0.001066141 0.004242019 -0.004155194 0.002274782 0.056029823 0.005797166 -0.005128487 -0.002305181 0.009514546 -0.002736700 -0.004111008 -0.012181919 0.000243641 -0.018099205 -0.001567234 0.005064027 -0.007310256 -0.006257818 -0.001124598 0.000006435 0.000992170 0.002535180 -0.008645637 -0.015088511 -0.012310000 -0.004670632 -0.015033840 0.000109736 0.007447930 -0.025605787 -0.039791391 0.016691975 0.001758723 0.003700366 0.006407196 0.007220597 0.025237536 0.000961364 0.001103189 -0.003779743 0.011298273 -0.019098014 -0.000729813 0.011053552 0.007359533 -0.008444272 -0.006417005 -0.006414643 0.008516498 -0.001296097 0.008500018 0.007017288 -0.005138472 -0.036596322 0.001919409 0.027371558 0.016115859 0.013317204 0.001702544 -0.020183095 -0.031532461 -0.001485150 -0.005704803 0.001142107 -0.001521896 0.000372409 -0.004049820 0.007791711 -0.002115004 -0.004461585 -0.002072120 0.006075139 -0.001607020 -0.013432136 -0.001688845 0.000754691 -0.005483820 -0.001590384 -0.006267884 0.000899069 -0.002624671 0.003916119 0.004588461 0.002344663 -0.002225875 -0.006005734 0.002077171 0.008911011 -0.000363546 0.001075605 0.005683058 0.008118791 -0.001114252 -0.002067444 0.011529260 -0.003034753 -0.004386010 -0.000219638 0.006600289 -0.004514249 0.000450272 -0.004610692 0.006236751 -0.000487868 -0.008685705 0.004858548 -0.001348482 -0.005212857 -0.002896633 -0.000875621 0.005182771 0.002590578 -0.003565897 -0.004299262 0.004237088 0.003217968 -0.006985637 -0.003706072 0.006146979 -0.008375914 -0.011179750 0.004867611 0.003379851 0.005692546 -0.001260577 0.005090410 -0.005313530 -0.004024968 0.000251608 0.010234565 0.001057834 0.001176198 0.010060457 -0.002927812 0.000746337 -0.007515321 0.003570932 0.001911699 -0.007976901 -0.001171298 -0.003262674 0.002591747 -0.001119446 0.056463901 0.014154203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1466.02137298866 -1466.02138789284 -0.000014904177 -1466.02138786507 0.000000027765 -1466.02138793185 -0.000000066775 -1466.02138798674 -0.000000054895 -1466.02138799114 -0.000000004395 -1466.02138799162 -0.000000000480 -1466.02138799172 -0.000000000098 -1466.02138799170 0.000000000013 -1466.02138799 9 1.459034758457e+03 -9.598884641150e+03 3.589145708137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 402653184 MDV= 402399483 LenX= 402399483 LenY= 402275138 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.258681 -24.254405 -18.815110 -18.788236 -18.777052 -18.768496 -18.739955 -10.038351 -10.012886 -10.011139 -9.996352 -9.981419 -9.978140 -9.976467 -9.957860 -9.948172 -9.940400 -9.939952 -9.939857 -9.939511 -9.930205 -9.928705 -9.926274 -9.922400 -9.916888 -9.914566 -9.912010 -9.910428 -9.907160 -9.895837 -1.077457 -1.074402 -1.018748 -0.970244 -0.956731 -0.939133 -0.930039 -0.824640 -0.807870 -0.761083 -0.741623 -0.722267 -0.718016 -0.705520 -0.687990 -0.682264 -0.666751 -0.649889 -0.631667 -0.614355 -0.591659 -0.581557 -0.570677 -0.561007 -0.534377 -0.528833 -0.515642 -0.507580 -0.489585 -0.476195 -0.474040 -0.460431 -0.459596 -0.453329 -0.447779 -0.441992 -0.436250 -0.430210 -0.427663 -0.422919 -0.417102 -0.414994 -0.405328 -0.399249 -0.398747 -0.393163 -0.390522 -0.387143 -0.372569 -0.370955 -0.368302 -0.365773 -0.364114 -0.361621 -0.355044 -0.352697 -0.351543 -0.344864 -0.341109 -0.339136 -0.337837 -0.331402 -0.326974 -0.320112 -0.316851 -0.313619 -0.312638 -0.309202 -0.304724 -0.297200 -0.290294 -0.284006 -0.275881 -0.270626 -0.251034 -0.247825 -0.243328 -0.237385 -0.235913 -0.223043 -0.190510 -0.118368 -0.100348 -0.051874 -0.045609 -0.013104 -0.007423 0.017966 0.030915 0.035252 0.052674 0.061670 0.066215 0.070496 0.076803 0.086717 0.090185 0.090906 0.093459 0.101390 0.102647 0.108016 0.110485 0.114657 0.120897 0.126168 0.127187 0.130072 0.132872 0.133548 0.137684 0.142834 0.147097 0.149791 0.150457 0.155287 0.156849 0.162426 0.164238 0.165931 0.167296 0.173139 0.176974 0.179811 0.187276 0.189648 0.192152 0.195275 0.201962 0.205410 0.208142 0.213828 0.217377 0.224259 0.226317 0.235383 0.238890 0.241692 0.248372 0.250730 0.258951 0.262774 0.263349 0.265798 0.271650 0.279187 0.281265 0.285902 0.287413 0.294201 0.301583 0.310869 0.318087 0.321458 0.325374 0.326912 0.331839 0.337181 0.344203 0.347683 0.351894 0.361489 0.366281 0.372327 0.374657 0.377651 0.379990 0.382694 0.389422 0.394947 0.399795 0.405811 0.412861 0.418076 0.427168 0.428229 0.432335 0.450657 0.455398 0.460982 0.463127 0.467092 0.470259 0.479886 0.483931 0.491033 0.492567 0.505714 0.507109 0.512876 0.517558 0.524437 0.530121 0.537457 0.538928 0.553741 0.560586 0.569886 0.579476 0.588697 0.600487 0.609236 0.616706 0.625879 0.628772 0.644744 0.647374 0.654101 0.661682 0.669868 0.685304 0.692396 0.706436 0.716230 0.735021 0.751808 0.769396 0.775024 0.777721 0.781604 0.798323 0.805085 0.813065 0.827204 0.843340 0.854969 0.855106 0.864346 0.874227 0.887534 0.893538 0.901208 0.910687 0.915496 0.924508 0.942491 0.953756 0.959543 0.961427 0.968435 0.973111 0.990748 0.993037 1.001255 1.014192 1.024669 1.027205 1.032592 1.043283 1.046622 1.061763 1.068419 1.077257 1.085200 1.091201 1.098147 1.109635 1.120211 1.132576 1.141332 1.151846 1.164856 1.167340 1.172262 1.191552 1.197411 1.200671 1.213328 1.217094 1.237244 1.251466 1.253117 1.262247 1.286890 1.304594 1.311819 1.323134 1.334112 1.366242 1.411147 1.444557 1.467416 1.486331 1.525559 1.598324 1.632438 1.680805 1.715901 1.728094 1.794229 1.981573 2.090291 22.326345 22.362896 22.404354 22.495934 22.533147 22.545434 22.547466 22.562420 22.571562 22.583040 22.601427 22.608883 22.622135 22.638211 22.652773 22.663139 22.671783 22.696403 22.711226 22.734501 22.750526 22.759389 22.770178 41.499222 41.516022 41.517363 41.536980 41.570772 53.005612 53.063358 37.167565 37.168412 29.115768 29.117695 29.116829 29.117096 29.117413 15.958296 15.959557 15.954699 15.958538 15.958493 15.956268 15.956413 15.956712 15.954738 15.953283 15.957119 15.953257 15.955895 15.956287 15.953816 15.955800 15.955422 15.955489 15.953609 15.954847 15.952680 15.955576 15.955321 3.613547 3.652536 2.463624 2.642409 2.522066 2.836869 2.611520 1.423104 1.492388 1.515172 1.580779 1.625537 1.571699 1.579618 1.576214 1.567624 1.620207 1.620570 1.465226 1.527104 1.532460 1.432755 1.654196 1.619622 1.567149 1.663389 1.522468 1.654688 1.360323 1.375563 1.321226 1.395151 1.321604 1.536748 1.405506 1.534867 1.611137 1.387506 1.685519 1.731637 1.488341 1.221658 1.507806 1.541300 1.540422 1.704136 1.586865 1.469323 1.369285 1.343751 1.319318 1.390750 1.451095 1.613241 1.444901 1.396678 1.596450 1.561388 1.994976 1.541939 1.496183 1.784108 1.943372 1.679383 2.034276 2.129744 2.353880 2.401869 1.415077 2.500046 1.992505 2.104236 1.898866 2.346157 1.464155 1.437377 1.962317 2.361564 1.710660 2.322669 2.371090 1.774494 1.861961 2.257027 1.440484 2.297497 1.829998 2.400735 1.713706 1.961034 1.783043 1.174357 1.388069 1.269050 1.373991 1.576064 1.296333 1.532274 1.269203 1.389359 1.365995 1.277110 1.537550 1.472149 1.578084 1.447645 1.365053 1.394681 1.179694 1.316593 1.348269 1.271654 1.341455 1.435553 1.463512 1.574445 1.442285 1.349819 1.394478 1.516324 1.399500 1.280081 1.542938 1.538954 1.457374 1.597577 1.987193 1.643758 1.655658 1.408628 1.531869 1.806918 1.719985 1.923708 1.488690 1.762666 1.472041 1.702305 1.339751 1.459526 1.440351 1.733155 1.811597 1.614937 1.503659 1.701916 1.664149 1.586749 1.667096 1.790860 1.620540 1.636924 1.847069 1.693047 2.016681 1.897907 1.945021 2.130815 1.836684 1.926658 2.044798 2.195277 2.085712 2.070916 2.175429 2.018047 2.058578 2.354114 2.173127 1.807410 2.101757 1.865005 2.223791 1.798376 2.233480 2.021198 2.115649 1.879623 2.156249 2.279962 2.283427 2.395833 2.314156 2.065065 2.120670 2.322894 2.215375 2.012413 2.666234 2.445972 1.865283 2.283376 2.290759 2.051382 2.004221 2.368278 2.106701 2.461831 2.209478 2.148665 2.491429 2.376146 2.482805 2.503154 1.929489 2.376632 2.352817 2.208979 2.055735 2.311845 2.262024 2.367416 2.549873 2.246859 2.440366 2.267243 2.487662 2.388964 2.559571 2.478677 2.498518 2.551442 2.632656 2.603737 2.698472 2.654485 2.891053 2.784207 2.771466 2.880658 2.772897 2.792240 2.883359 2.876121 2.893714 2.914151 3.027297 2.987012 2.904384 2.997753 2.899522 2.993034 3.014512 3.008248 2.884122 2.965973 3.130974 3.018704 3.053410 2.945166 2.898893 2.869656 2.774911 2.830795 2.803425 3.031601 3.023624 2.850656 2.892219 2.839341 2.771622 2.884679 2.950515 2.959331 2.902011 2.871956 3.078731 3.087477 3.001527 2.959173 2.789354 2.869394 2.905964 2.990842 2.890514 2.988385 2.929203 3.107253 2.953207 2.993926 3.413553 3.158966 3.177810 3.593533 3.381848 5.168774 5.196197 5.186423 5.070678 4.869059 6.289697 6.505390 57.414365 57.405556 57.413688 57.418173 57.407579 57.399398 57.401767 57.406058 57.401263 57.398123 57.387929 57.395275 57.398060 57.392942 57.385997 57.403309 57.387807 57.402126 57.399307 57.396645 57.400227 57.402233 57.401273 105.845500 105.846796 105.846909 105.843294 105.842444 135.435368 135.428982 1.459034758457D+03 PT45776.100S 2017-07-27T06:42:46.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 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 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 1.13091 0.86133 1.01943 0.91863 1.41775 1.41575 1.11179 0.48745 0.48468 0.31915 1.13091 0.86138 1.01901 0.91586 1.35682 1.22176 1.37128 0.45688 0.38590 0.45707 1.13222 0.85956 0.93475 0.91388 1.27897 1.12720 1.07750 0.45757 0.33153 0.31710 1.13250 0.85916 0.97505 0.86490 1.34133 1.07439 0.96531 0.42723 0.19247 0.34575 1.13247 0.85920 0.97464 0.84398 1.03246 1.35807 1.00254 0.26172 0.45692 0.29083 1.13230 0.85933 0.95013 0.86978 1.00452 1.20122 1.25447 0.12970 0.36052 0.43554 1.13249 0.85920 0.97560 0.84307 1.28809 1.08672 1.02254 0.42800 0.21468 0.37565 1.17425 0.81389 0.71689 0.62443 0.88004 0.84598 0.92348 0.08570 0.03976 0.17290 1.17428 0.81388 0.71570 0.61348 0.86706 0.85455 0.91764 0.02603 0.03139 0.18306 1.17453 0.81363 0.74942 0.55680 0.90514 0.92149 0.64212 -0.07663 0.00816 -0.00136 1.17428 0.81375 0.71754 0.57845 0.85532 0.88460 0.86813 -0.04054 -0.04313 -0.12327 1.17429 0.81371 0.71517 0.68584 0.85322 0.87254 0.88511 0.02728 -0.13427 0.03744 1.17436 0.81387 0.73262 0.65909 0.90845 0.91178 0.75369 0.10882 0.21808 -0.00880 1.17425 0.81403 0.72053 0.67747 0.85951 0.89683 0.92696 0.05725 0.16254 0.34147 1.17421 0.81408 0.72339 0.64476 0.85933 0.90118 0.93758 0.05467 0.17547 0.22970 1.17420 0.81411 0.72162 0.66898 0.86201 0.91386 0.93081 0.08914 0.15161 0.27393 1.17435 0.81366 0.75438 0.41743 0.90351 0.93408 0.78425 -0.08351 -0.18595 0.19207 1.17442 0.81372 0.75462 0.38791 0.86418 0.88461 0.82430 0.00420 -0.17389 0.03013 1.17434 0.81387 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0.24799 0.51409 0.22062 0.51824 0.23802 0.51267 0.22606 0.51660 0.24175 0.51397 0.23261 0.52214 0.26402 0.51300 0.24763 0.51450 0.21938 0.51668 0.25935 0.52154 0.21291 0.51010 0.21991 0.51171 0.24367 0.51722 0.26411 0.52114 0.22691 0.49414 0.14529 0.51134 0.18876 0.51560 0.22225 0.51275 0.23715 0.51264 0.23819 0.50727 0.24220 0.50718 0.24167 0.50827 0.24779 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 F F 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 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 -0.166865 -0.176868 -0.430266 -0.178084 -0.212825 -0.197519 -0.226043 -0.277327 -0.197075 0.306693 0.314880 0.069686 -0.271956 -0.630832 -0.514366 -0.600275 0.295729 0.435796 -0.159267 -0.841441 -0.379762 -0.779946 -0.176712 -0.615698 0.024899 -0.415895 0.184533 -0.344975 0.252099 -0.757991 0.263560 0.293885 0.245842 0.237384 0.265289 0.243738 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22.69640 22.71123 22.73450 22.75053 22.75939 22.77018 41.49922 41.51602 41.51736 41.53698 41.57077 53.00561 53.06336 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 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 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 1.13099 0.86130 1.02250 0.92643 1.40839 1.40457 1.09511 0.50024 0.49500 0.37006 1.13099 0.86134 1.02230 0.92742 1.30876 1.23010 1.37147 0.46035 0.42762 0.47769 1.13232 0.85947 0.93977 0.92962 1.17678 1.17967 1.08722 0.40027 0.40137 0.36401 1.13255 0.85912 0.97610 0.87840 1.31581 1.05254 0.99239 0.43549 0.21256 0.35396 1.13256 0.85912 0.97820 0.86680 1.02392 1.34572 0.98421 0.27473 0.46322 0.31311 1.13243 0.85926 0.95410 0.89374 1.07852 1.17019 1.16410 0.28631 0.35720 0.34565 1.13254 0.85916 0.97663 0.85769 1.17745 1.12054 1.07870 0.40939 0.37231 0.25773 1.17427 0.81390 0.71648 0.64362 0.87551 0.84366 0.91822 0.07851 0.03464 0.16729 1.17431 0.81390 0.71492 0.62608 0.86024 0.84434 0.91763 0.02107 0.02267 0.16243 1.17469 0.81352 0.75175 0.59573 0.89725 0.91069 0.60776 -0.06523 0.00215 0.00668 1.17435 0.81379 0.71543 0.60238 0.84168 0.87279 0.86220 -0.02168 -0.04877 -0.09296 1.17431 0.81372 0.71444 0.68394 0.84650 0.87830 0.87470 0.02754 -0.09613 0.05037 1.17446 0.81386 0.73311 0.67439 0.90536 0.86875 0.76226 0.09540 0.16908 0.03545 1.17426 0.81406 0.71819 0.69637 0.85805 0.89813 0.91686 0.08017 0.18149 0.29398 1.17425 0.81411 0.72357 0.65253 0.84417 0.89346 0.94138 0.04951 0.16631 0.22370 1.17425 0.81414 0.72067 0.68631 0.85210 0.90780 0.91861 0.09430 0.17101 0.24515 1.17443 0.81373 0.75085 0.47091 0.88541 0.91955 0.77528 -0.09285 -0.19881 0.21359 1.17443 0.81376 0.75455 0.40165 0.87298 0.87815 0.80899 -0.03975 -0.16372 0.04295 1.17450 0.81384 0.74955 0.61109 0.82681 0.76536 0.92009 0.08999 0.04767 0.16955 1.17422 0.81420 0.71800 0.75110 0.93993 0.92618 0.85036 0.25139 0.26338 0.14518 1.17450 0.81390 0.75369 0.63243 0.90110 0.93890 0.71521 0.13221 0.07512 0.20995 1.17424 0.81422 0.72233 0.73800 0.94408 0.94483 0.81834 0.23089 0.24856 0.12571 1.17445 0.81387 0.75740 0.51577 0.87789 0.90562 0.79294 0.10017 0.11029 0.13327 1.17438 0.81390 0.74880 0.62249 0.88129 0.92641 0.81077 0.20492 0.19651 0.20189 1.17461 0.81366 0.78843 0.38172 0.90679 0.85482 0.70531 0.05936 0.06573 0.15604 1.17442 0.81396 0.75451 0.57817 0.87138 0.92396 0.81061 0.13032 0.14369 0.19159 1.17458 0.81391 0.79108 0.35540 0.80973 0.92546 0.75216 0.07948 -0.02563 0.12842 1.17434 0.81408 0.74114 0.66519 0.78719 0.85796 0.97011 0.07341 0.12322 0.20149 1.17472 0.81401 0.81593 0.22022 0.79446 0.81073 0.80806 0.08332 0.11232 0.06299 1.17416 0.81434 0.72765 0.71347 0.90528 0.89433 0.94950 0.18232 0.18100 0.21096 0.51517 0.22105 0.51356 0.20496 0.51529 0.22843 0.51026 0.24527 0.50862 0.22468 0.51419 0.25206 0.50779 0.23341 0.51133 0.24759 0.50654 0.25351 0.51426 0.26780 0.50883 0.23980 0.51059 0.23100 0.51258 0.26419 0.51413 0.24009 0.50551 0.20617 0.50875 0.24827 0.51433 0.27865 0.51413 0.21564 0.48402 0.15494 0.50648 0.19845 0.51022 0.23561 0.50318 0.24481 0.50972 0.23243 0.50049 0.23823 0.50427 0.24729 0.50503 0.25110 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 F F 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 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 -0.214611 -0.218055 -0.470511 -0.208927 -0.241586 -0.241486 -0.242128 -0.266126 -0.157594 0.304999 0.280771 0.032301 -0.232109 -0.631562 -0.482986 -0.584341 0.287903 0.456012 -0.168456 -0.833940 -0.347022 -0.761203 -0.181664 -0.581355 0.093522 -0.392627 0.195417 -0.408132 0.303228 -0.753026 0.263782 0.281485 0.256279 0.244470 0.266702 0.233749 0.258802 0.241076 0.239950 0.217936 0.251367 0.258416 0.223228 0.245777 0.288316 0.242979 0.207021 0.270235 0.361035 0.295067 0.254172 0.252010 0.257849 0.261277 0.248439 0.243874 0.00000 -2.53173399e+00 3.41073400e-01 1.10081302e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4350 0.8669 2.7980 7.0703 -226.6864 -163.1424 -182.7552 -3.9327 32.8027 -1.8248 -35.8250 27.7189 8.1061 -3.9327 32.8027 -1.8248 -404.0580 -22.6135 -24.1174 -48.8251 -15.3849 34.3344 -6.5665 17.6229 -9.0436 -4.0407 -18841.6491 -2265.1816 -1205.9471 566.1091 1497.8511 -221.5921 -63.2597 213.5123 -65.3401 -3181.8033 -3473.3112 -571.8906 -148.8207 24.5567 32.9430 0 -1466.021388 4.153E-9 1.041E-5 -26.6350434,20.6083444,6.0266991,-2.9238975,24.3879705,-1.3566935 C01 [X(C23H26F2O5)] -2.531734 0.3410734 1.100813 @ 0.000001677 0.000004115 -0.000012525 0.000003948 0.000004748 0.000001027 0.000000234 -0.000009227 0.000000806 -0.000011147 -0.000022309 -0.000008017 0.000001280 0.000000220 -0.000001642 0.000039191 0.000018455 -0.000026650 0.000005335 -0.000008211 -0.000019742 0.000000530 0.000002471 -0.000006868 -0.000006754 0.000005886 -0.000006349 -0.000000168 -0.000007012 0.000026429 0.000001433 0.000003407 0.000005429 -0.000006027 -0.000006460 -0.000001066 -0.000002512 0.000013473 -0.000014792 0.000008136 -0.000003116 0.000003912 -0.000001949 0.000004785 -0.000000555 -0.000008312 -0.000012607 0.000011015 -0.000020195 -0.000019855 0.000012678 0.000006457 0.000006906 0.000000722 -0.000005813 -0.000011055 0.000003825 -0.000003122 0.000002629 -0.000006726 0.000019220 0.000009782 -0.000020942 0.000009205 0.000001063 -0.000005955 -0.000001212 0.000000660 -0.000000468 0.000003763 -0.000000684 -0.000002402 0.000034080 0.000046182 0.000004661 0.000001134 0.000000062 -0.000000431 -0.000009000 0.000004473 0.000001824 -0.000028220 -0.000012863 -0.000005711 -0.000042016 -0.000002588 0.000054636 -0.000007069 0.000009815 -0.000007274 0.000000448 -0.000002503 0.000000189 0.000000019 -0.000000300 -0.000000061 0.000000398 -0.000000347 0.000002580 -0.000001668 -0.000000839 -0.000000061 0.000001446 0.000000716 -0.000003722 0.000000067 -0.000001902 0.000000618 -0.000000083 0.000000037 0.000003391 -0.000001065 -0.000003606 0.000003514 0.000000151 0.000004284 0.000005478 0.000000216 0.000001084 -0.000002650 -0.000001499 -0.000002677 -0.000000252 0.000002270 -0.000000720 -0.000001100 0.000001725 -0.000001923 -0.000000029 0.000003903 -0.000001454 0.000006152 -0.000000470 -0.000000039 0.000001055 -0.000001968 -0.000001534 -0.000000753 -0.000001364 -0.000004386 0.000001755 0.000000523 0.000000884 -0.000003580 -0.000000629 0.000003325 -0.000000546 -0.000001406 0.000000184 0.000001807 -0.000000007 0.000002746 -0.000001587 0.000004877 -0.000006389 0.000004426 0.000001037 -0.000000594 0.000000144 0.000003320 -0.000000186 -0.000002976 0.000008718 -0.000002498 0.000005135 -0.000001065 -0.000004511 0.000002222 394.23990639999965 AuxInfo=1/0/N:30,20,22,16,21,26,23,24,15,14,28,29,27,9,17,8,18,19,25,13,11,12,10,2,1,7,5,4,3,6/CRV:5.3,6.3,7.3,8.3,12.3,13.3,15.3,17.3,19.3,26.1,27.1,28.1/rA:56FFOO1O1OO1CCCCCCCCCC3C3CCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s10;s3s10;s11s13;s8;s9;s11;s12;s2s15s18;s11;s16s17;s12;s12;s18;s4s17;s23;s5s24s26;s6s25;s6s7;s29;s8;s9;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;s20;s21;s22;s22;s22;s23;s3;s24;s26;s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000102243 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H26F2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.23990639999965 0 1 AuxInfo=1/0/N:30,20,22,16,21,26,23,24,15,14,28,29,27,9,17,8,18,19,25,13,11,12,10,2,1,7,5,4,3,6/CRV:5.3,6.3,7.3,8.3,12.3,13.3,15.3,17.3,19.3,26.1,27.1,28.1/rA:56FFOO1O1OO1CCCCCCCCCC3C3CCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s10;s3s10;s11s13;s8;s9;s11;s12;s2s15s18;s11;s16s17;s12;s12;s18;s4s17;s23;s5s24s26;s6s25;s6s7;s29;s8;s9;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;s20;s21;s22;s22;s22;s23;s3;s24;s26;s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30135.inp" -scrdir="/scratch/" chk=000102243-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102243 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 19 19 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 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 18.9984033 18.9984033 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 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 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 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 (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| 0.000292 0.000061 0.099673 0.023150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.111048e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3084.6827397848 352 824 352 111 111 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 56 56 56 1.00e+00 60 F C23H26F2O5 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 0 394.23990639999965 AuxInfo=1/0/N:30,20,22,16,21,26,23,24,15,14,28,29,27,9,17,8,18,19,25,13,11,12,10,2,1,7,5,4,3,6/CRV:5.3,6.3,7.3,8.3,12.3,13.3,15.3,17.3,19.3,26.1,27.1,28.1/rA:56FFOO1O1OO1CCCCCCCCCC3C3CCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s9;s10;s3s10;s11s13;s8;s9;s11;s12;s2s15s18;s11;s16s17;s12;s12;s18;s4s17;s23;s5s24s26;s6s25;s6s7;s29;s8;s9;s13;s14;s14;s15;s15;s16;s16;s19;s20;s20;s20;s21;s22;s22;s22;s23;s3;s24;s26;s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3985313 0.0689538 0.0645832 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= 27028 NPrTT= 138258 LenC2= 21736 LenP2D= 66730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 6.03D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 320 320 320 320 322 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1465.45992727253 -1465.50253404540 -0.042606772869 -1463.15502488951 2.347509155896 -1465.75665691241 -2.601632022905 -1465.50746549984 0.249191412569 -1465.96736047974 -0.459894979900 -1466.01507360887 -0.047713129134 -1466.01935480344 -0.004281194564 -1466.02041607626 -0.001061272817 -1466.02065909336 -0.000243017105 -1466.02067055727 -0.000011463905 -1466.02073998302 -0.000069425751 -1466.02099146869 -0.000251485675 -1466.02113991833 -0.000148449642 -1466.02116444515 -0.000024526815 -1466.02137858352 -0.000214138372 -1466.02139131270 -0.000012729175 -1466.02137957120 0.000011741491 -1466.02139284818 -0.000013276980 -1466.02139340058 -0.000000552398 -1466.02139341395 -0.000000013362 -1466.02139341460 -0.000000000650 -1466.02139341471 -0.000000000110 -1466.02139341471 -0.000000000005 -1466.02139341 24 1.459034690283e+03 -9.598884373245e+03 3.589145549763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395182 IEndB= 395182 NGot= 402653184 MDV= 402398899 LenX= 402398899 LenY= 402274554 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652268 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= 690000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 4.84D+02 1.30D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.86D+02 4.36D+00. 168 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 8.64D-01 5.51D-02. 168 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 7.42D-04 2.17D-03. 117 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 9.07D-08 2.95D-05. 10 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 9.77D-12 2.96D-07. 3 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 5.51D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 9.14D-15 Solved reduced A of dimension 802 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.225 4.154 243.311 -28.932 2.833 198.827 514.378 18.572 490.626 -107.316 11.427 421.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18199.300S 2017-07-27T07:59:05.000+02:00 -24.25868 -24.25441 -18.81510 -18.78824 -18.77704 -18.76849 -18.73996 -10.03835 -10.01288 -10.01113 -9.99635 -9.98142 -9.97815 -9.97646 -9.95787 -9.94817 -9.94041 -9.93995 -9.93986 -9.93951 -9.93020 -9.92871 -9.92628 -9.92239 -9.91689 -9.91457 -9.91201 -9.91044 -9.90717 -9.89583 -1.07746 -1.07440 -1.01874 -0.97024 -0.95673 -0.93913 -0.93004 -0.82464 -0.80787 -0.76108 -0.74162 -0.72227 -0.71802 -0.70552 -0.68799 -0.68227 -0.66675 -0.64989 -0.63167 -0.61436 -0.59166 -0.58156 -0.57067 -0.56101 -0.53438 -0.52883 -0.51564 -0.50758 -0.48958 -0.47619 -0.47404 -0.46044 -0.45959 -0.45333 -0.44778 -0.44199 -0.43625 -0.43021 -0.42766 -0.42292 -0.41710 -0.41500 -0.40533 -0.39925 -0.39875 -0.39316 -0.39052 -0.38714 -0.37257 -0.37095 -0.36830 -0.36577 -0.36412 -0.36162 -0.35504 -0.35270 -0.35154 -0.34487 -0.34111 -0.33913 -0.33784 -0.33140 -0.32698 -0.32011 -0.31685 -0.31361 -0.31264 -0.30921 -0.30472 -0.29720 -0.29030 -0.28401 -0.27588 -0.27062 -0.25103 -0.24783 -0.24333 -0.23738 -0.23592 -0.22304 -0.19052 -0.11836 -0.10035 -0.05187 -0.04560 -0.01311 -0.00742 0.01795 0.03091 0.03525 0.05267 0.06167 0.06622 0.07050 0.07681 0.08672 0.09018 0.09091 0.09345 0.10139 0.10264 0.10801 0.11049 0.11465 0.12090 0.12617 0.12719 0.13007 0.13287 0.13354 0.13768 0.14283 0.14709 0.14979 0.15045 0.15528 0.15685 0.16243 0.16424 0.16593 0.16730 0.17313 0.17697 0.17980 0.18727 0.18964 0.19216 0.19528 0.20196 0.20541 0.20814 0.21383 0.21738 0.22425 0.22632 0.23538 0.23887 0.24169 0.24837 0.25073 0.25895 0.26277 0.26334 0.26580 0.27162 0.27919 0.28125 0.28590 0.28742 0.29420 0.30157 0.31086 0.31808 0.32145 0.32537 0.32692 0.33184 0.33718 0.34420 0.34768 0.35190 0.36149 0.36628 0.37233 0.37466 0.37765 0.38000 0.38270 0.38940 0.39495 0.39979 0.40579 0.41285 0.41807 0.42717 0.42822 0.43233 0.45066 0.45540 0.46100 0.46312 0.46710 0.47025 0.47989 0.48396 0.49105 0.49258 0.50572 0.50711 0.51289 0.51756 0.52443 0.53010 0.53746 0.53892 0.55372 0.56059 0.56988 0.57946 0.58870 0.60049 0.60923 0.61671 0.62588 0.62874 0.64474 0.64738 0.65409 0.66166 0.66987 0.68531 0.69238 0.70643 0.71622 0.73503 0.75180 0.76941 0.77501 0.77773 0.78159 0.79833 0.80508 0.81307 0.82720 0.84333 0.85497 0.85510 0.86434 0.87424 0.88753 0.89354 0.90121 0.91069 0.91551 0.92451 0.94249 0.95375 0.95954 0.96143 0.96842 0.97311 0.99075 0.99304 1.00126 1.01419 1.02467 1.02720 1.03259 1.04327 1.04661 1.06176 1.06841 1.07726 1.08520 1.09120 1.09814 1.10963 1.12021 1.13257 1.14132 1.15185 1.16485 1.16733 1.17225 1.19154 1.19741 1.20066 1.21333 1.21709 1.23725 1.25146 1.25312 1.26224 1.28688 1.30460 1.31182 1.32313 1.33410 1.36624 1.41114 1.44455 1.46741 1.48633 1.52554 1.59832 1.63245 1.68082 1.71588 1.72809 1.79424 1.98156 2.09029 22.32634 22.36290 22.40435 22.49593 22.53315 22.54543 22.54747 22.56242 22.57156 22.58304 22.60143 22.60888 22.62213 22.63821 22.65277 22.66314 22.67178 22.69640 22.71123 22.73450 22.75052 22.75939 22.77017 41.49923 41.51602 41.51736 41.53699 41.57076 53.00561 53.06336 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 F F 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 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 -0.214654 -0.218016 -0.470516 -0.208932 -0.241563 -0.241483 -0.242132 -0.265906 -0.157865 0.305132 0.281031 0.031882 -0.232081 -0.631793 -0.482761 -0.584282 0.287779 0.455966 -0.168784 -0.834020 -0.346904 -0.761089 -0.181608 -0.581048 0.093545 -0.392621 0.195412 -0.408153 0.303252 -0.753092 0.263711 0.281523 0.256244 0.244487 0.266766 0.233737 0.258751 0.241072 0.239973 0.217997 0.251377 0.258400 0.223249 0.245760 0.288315 0.242973 0.207025 0.270238 0.361033 0.294986 0.254165 0.252031 0.257855 0.261293 0.248458 0.243884 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 F F 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 C C -0.214654 -0.218016 -0.109484 -0.208932 -0.241563 -0.241483 -0.242132 -0.002194 0.123658 0.305132 0.281031 0.031882 0.024163 -0.120539 0.009727 -0.103238 0.287779 0.455966 0.049214 -0.100995 -0.101143 -0.022776 0.088630 -0.286062 0.093545 -0.138457 0.195412 0.101733 0.303252 0.000543 0.00000 -2.53790643e+00 4.81181430e-01 1.03135788e+00 3.33224931e+02 4.15396184e+00 2.43311483e+02 -2.89323277e+01 2.83291231e+00 1.98826580e+02 -7.8804 -0.0004 -0.0001 0.0005 2.5762 9.0742 16.2673 24.2427 35.5304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0197 24.2076 35.5084 47.2864 52.4017 58.0483 82.3238 90.4081 94.4160 117.1442 139.5757 143.7269 167.8454 171.0084 192.1351 198.5225 207.3199 214.9562 224.9186 228.6187 247.4120 256.8109 264.9211 271.1136 275.0403 291.9278 293.9881 301.8707 312.4677 328.1613 337.6634 356.8646 389.4789 395.3337 415.9166 426.9756 435.1434 444.2365 451.5026 485.4406 494.7506 501.8447 513.8100 530.6460 551.1232 556.8927 591.4719 594.5190 612.9396 645.6094 648.3278 668.5771 689.0857 694.1000 708.2855 742.8620 758.0325 787.2552 815.3578 825.6630 833.4917 842.7729 856.0868 870.4702 889.2156 899.4943 925.7399 931.3761 944.1806 953.6313 954.3890 960.9701 974.6549 981.1911 998.6180 1004.7108 1007.0936 1013.1855 1019.1686 1034.8041 1042.2679 1042.3560 1050.3240 1053.6167 1076.4349 1092.6432 1104.0080 1122.5387 1127.1286 1132.9380 1142.2621 1162.2389 1173.5951 1182.5011 1193.0234 1199.1601 1223.7633 1225.8315 1238.1879 1242.9260 1254.0859 1263.6718 1281.9201 1283.0621 1292.2033 1294.9251 1304.4357 1307.7954 1320.2537 1333.1427 1339.5332 1345.4223 1354.4474 1355.1415 1372.9681 1381.0682 1381.4071 1383.0933 1391.3473 1393.7631 1418.5864 1453.0531 1453.4202 1453.9890 1458.3422 1466.2526 1466.7318 1476.7047 1490.4842 1505.7021 1560.5445 1578.1536 1595.0491 1624.5962 1666.6424 1670.2774 2953.2732 2971.5193 2972.7049 2986.6533 2991.5116 2992.5448 3000.2483 3003.4305 3008.7337 3009.6904 3011.5387 3043.5393 3047.3270 3076.3447 3078.2663 3089.3799 3093.3057 3098.1874 3101.3354 3114.0219 3131.7057 3142.3699 3148.6825 3152.5999 3164.8158 3566.5712 5.0787 6.4092 8.0268 4.3340 5.7221 6.2198 1.9625 1.5877 6.0170 4.8720 3.8380 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