Gaussian 09 GINC-KIMIK2151 CBGUSER 000005876 EM64L-G09RevD.01 14-Apr-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 351.22010319999976 0 1 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,1,5,6,3,4,2/CRV:3.3,5.3,7.3,11.3,14.3,17.3,24.1,26.1/rA:54FOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s7;s7;s3s10s12;s8;s10;s11s14;s9;s7;s1s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s2;s3;s24;s25;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9630.inp" -scrdir="/scratch/" chk=000005876.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005876 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 19 11 48 13 49 21 25 54 27 8 11 12 18 9 14 28 10 17 29 13 15 30 16 21 13 31 32 33 16 34 35 20 22 23 36 37 19 38 39 40 41 42 20 43 24 25 44 45 46 26 47 27 50 51 52 27 53 1.3653 1.4243 0.9721 1.4206 0.972 1.2302 1.4119 0.9724 1.2265 1.5451 1.5561 1.542 1.554 1.5373 1.526 1.1028 1.5689 1.5377 1.0943 1.563 1.5805 1.104 1.5469 1.499 1.5449 1.0964 1.0967 1.0966 1.5423 1.0948 1.0959 1.5347 1.5453 1.5217 1.0948 1.0963 1.5218 1.0967 1.0986 1.092 1.0952 1.0951 1.5083 1.0946 1.3424 1.5139 1.0946 1.0982 1.0941 1.3365 1.0877 1.4775 1.0847 1.093 1.093 1.4737 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 25 8 8 8 11 11 12 7 7 7 9 9 14 8 8 8 10 10 17 9 9 9 13 13 15 2 2 2 7 7 16 7 7 7 13 13 31 3 3 3 10 10 12 8 8 8 16 16 34 10 10 10 20 20 22 11 11 11 14 14 36 9 9 9 19 19 38 7 7 7 40 40 41 1 1 1 17 17 20 15 15 19 4 4 11 15 15 15 44 44 45 15 15 26 20 20 27 5 5 5 21 21 51 23 23 27 6 6 24 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 48 49 54 11 12 18 12 18 18 9 14 28 14 28 28 10 17 29 17 29 29 13 15 30 15 30 30 7 16 21 16 21 21 13 31 32 31 32 32 10 12 33 12 33 33 16 34 35 34 35 35 20 22 23 22 23 23 14 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 17 20 43 20 43 43 19 24 24 11 25 25 44 45 46 45 46 46 26 47 47 27 50 50 21 51 52 51 52 52 27 53 53 24 26 26 108.6701 107.603 107.5439 99.4012 107.4719 113.0712 116.4486 109.6846 110.4038 113.8836 103.364 108.316 118.8672 105.989 105.8454 108.7283 110.326 109.8304 111.0929 109.5472 107.3029 111.9361 112.5515 105.1873 116.3774 104.0592 105.4622 111.2325 109.4119 104.4507 104.1507 114.5724 113.1082 113.9562 110.0197 109.8132 106.4227 109.5675 106.7735 111.8481 108.3109 107.1006 113.5005 109.3648 106.3837 104.1552 112.0975 111.4087 111.0579 110.555 107.6024 107.3568 113.982 109.8875 107.9267 111.2759 106.4494 106.279 113.691 111.316 107.7584 109.7019 107.9933 112.6275 110.3587 110.2685 108.5281 109.141 105.6624 112.888 112.5852 111.4254 106.1766 106.2676 107.0593 107.4898 112.066 106.3142 110.322 110.4422 110.1094 115.5183 123.5404 120.9087 121.2941 122.4174 116.2885 112.5729 111.0525 112.6062 105.8914 107.3078 107.0101 125.3383 117.555 117.0845 121.5538 121.9656 116.4738 110.6733 107.3134 108.7026 111.0565 109.2594 109.7893 120.444 121.3812 118.1707 121.0982 121.0893 117.8115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 48 48 48 49 49 49 54 54 54 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 14 14 14 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 8 10 10 10 29 29 29 9 9 9 15 15 15 30 30 30 9 9 9 13 13 13 30 30 30 2 2 2 7 7 7 21 21 21 2 2 7 7 16 16 7 7 7 31 31 31 32 32 32 8 8 8 34 34 34 35 35 35 10 10 22 22 23 23 10 10 10 20 20 20 23 23 23 10 10 20 20 22 22 9 9 9 38 38 38 39 39 39 1 1 17 17 43 43 15 15 19 19 4 4 4 11 11 11 15 15 47 47 20 20 50 50 23 23 53 53 2 2 2 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 11 11 11 13 13 13 25 25 25 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 16 21 10 12 33 21 51 52 9 14 28 9 14 28 9 14 28 2 16 21 2 16 21 2 16 21 13 31 32 13 31 32 13 31 32 40 41 42 40 41 42 40 41 42 10 17 29 10 17 29 10 17 29 16 34 35 16 34 35 16 34 35 13 15 30 13 15 30 13 15 30 19 38 39 19 38 39 19 38 39 3 12 33 3 12 33 3 12 33 20 22 23 20 22 23 20 22 23 14 36 37 14 36 37 14 36 37 4 25 4 25 4 25 3 10 33 3 10 33 3 10 33 11 36 37 11 36 37 11 36 37 19 24 19 24 19 24 44 45 46 44 45 46 44 45 46 26 47 26 47 26 47 1 20 43 1 20 43 1 20 43 15 24 15 24 15 24 27 50 27 50 5 51 52 5 51 52 27 53 27 53 6 26 6 26 6 24 6 24 68.7032 -176.7776 -55.4097 -99.8348 134.3472 19.9747 -65.0877 56.2355 174.9162 177.8188 47.4366 -64.542 -60.4854 169.1324 57.1538 61.6106 -68.7715 179.2499 77.6293 -40.1247 -164.2041 -37.3485 -155.1025 80.8181 -163.6137 78.6323 -45.4472 53.5764 -65.8404 176.9177 163.9321 44.5153 -72.7266 -70.1627 170.4206 53.1787 -48.5668 71.6407 -168.0585 -158.5013 -38.2939 82.0069 71.8724 -167.9202 -47.6194 60.4797 -177.4593 -59.3763 -177.3286 -55.2676 62.8154 -58.4932 63.5678 -178.3492 -36.5081 -156.663 82.6894 -163.8206 76.0245 -44.6231 77.2697 -42.8852 -163.5328 -52.0374 174.6598 60.3387 -173.6313 53.066 -61.2551 67.9945 -65.3082 -179.6293 -173.9215 64.62 -51.7393 -53.266 -174.7246 68.9162 66.4545 -55.004 -171.3633 -74.7361 48.182 166.7923 56.6563 179.5744 -61.8153 172.185 -64.8969 53.7134 -52.505 66.9668 -173.6595 176.3896 -64.1386 55.2351 61.6488 -178.8794 -59.5057 -100.2395 141.3933 19.1632 18.7627 -99.6045 138.1654 143.7818 25.4147 -96.8154 91.0897 -88.89 -30.8525 149.1679 -150.0211 29.9993 74.9519 -49.8922 -170.2047 -163.6146 71.5413 -48.7713 -48.5228 -173.3669 66.3206 10.6889 132.9009 -109.7628 131.5415 -106.2465 11.0899 -109.0876 13.1244 130.4607 55.9097 -122.0245 -67.367 114.6988 176.1867 -1.7476 76.3784 -165.083 -45.0945 -164.4727 -45.934 74.0544 -44.9237 73.615 -166.3966 120.3918 -61.3749 1.6208 179.8541 -115.7264 62.5069 176.8298 54.3688 -67.5906 -60.6764 176.8625 54.9031 54.0137 -68.4473 169.5933 -177.3528 0.6404 -57.6209 120.3723 64.5347 -117.472 0.4259 179.4382 -177.4012 1.611 -29.421 -148.5064 90.241 150.5583 31.473 -89.7796 -0.1453 179.105 -178.3861 0.8642 -179.1397 1.2161 1.7964 -177.8478 178.9982 -1.3576 -0.2758 179.3684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 20086 LenP2D= 62884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.51D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00229 0.00252 0.00328 0.00448 0.00480 0.00570 0.00726 0.00791 0.00930 0.01127 0.01251 0.01351 0.01413 0.01457 0.01521 0.01577 0.01707 0.01819 0.02072 0.02184 0.02225 0.02474 0.02609 0.03012 0.03520 0.03578 0.03780 0.03965 0.04070 0.04218 0.04313 0.04548 0.04652 0.04744 0.04812 0.04893 0.05082 0.05145 0.05159 0.05231 0.05344 0.05366 0.05526 0.05569 0.05598 0.05718 0.05848 0.05882 0.06085 0.06143 0.06416 0.06452 0.06862 0.06939 0.07205 0.07306 0.07376 0.07623 0.08108 0.08144 0.08272 0.08331 0.08736 0.09488 0.09765 0.10414 0.11444 0.11696 0.12045 0.12578 0.13006 0.13702 0.14690 0.15215 0.15701 0.15846 0.15900 0.15961 0.15996 0.16000 0.16003 0.16013 0.16025 0.16133 0.16204 0.16431 0.16837 0.17334 0.17899 0.19263 0.19672 0.20482 0.21113 0.22501 0.22754 0.23280 0.23608 0.23697 0.24909 0.25273 0.25356 0.26292 0.26696 0.26992 0.27276 0.27414 0.27740 0.28128 0.28159 0.28628 0.29097 0.29153 0.29646 0.29854 0.30198 0.30825 0.32124 0.33257 0.33389 0.33462 0.33809 0.33854 0.33897 0.34003 0.34048 0.34059 0.34083 0.34105 0.34141 0.34185 0.34257 0.34278 0.34310 0.34333 0.34348 0.34367 0.34619 0.34637 0.34760 0.35025 0.35231 0.35425 0.35550 0.35941 0.37421 0.42005 0.46293 0.47080 0.52620 0.53035 0.53406 0.54048 0.58095 0.84565 0.90182 RFO step: Lambda=-2.53574845D-07. 1 2 3 0.00110916 0.00000137 0.00000000 0.00000121 0.00000038 0.00000038 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 2.76925 2.78594 1.88608 2.80354 1.86762 2.40242 2.73108 1.88786 2.40832 2.94699 3.02809 2.91786 2.93139 2.91831 2.92196 2.10068 2.95562 2.92812 2.09589 2.95076 3.02522 2.10415 2.95119 2.89353 2.92936 2.09158 2.08886 2.09742 2.96213 2.08448 2.09046 2.89743 2.97598 2.87016 2.08535 2.08354 2.90001 2.08751 2.09378 2.07770 2.08801 2.08866 2.85646 2.09445 2.58023 2.88184 2.08923 2.08662 2.08335 2.57420 2.07763 2.79500 2.06817 2.10632 2.08660 2.80555 2.07151 1.86287 1.91030 1.86993 1.71044 1.89640 1.97323 2.00033 1.92445 1.94783 1.97794 1.81884 1.84188 2.09384 1.85829 1.85541 1.87596 1.91515 1.91450 1.94703 1.90859 1.90241 1.95671 1.97583 1.85315 2.01214 1.82702 1.81882 1.91493 1.86784 1.86660 1.80324 1.96472 2.04276 1.96943 1.89705 1.95122 1.87981 1.87772 1.88564 1.97613 1.85945 1.89778 1.96786 1.89073 1.86800 1.80661 1.96166 1.93980 1.94358 1.93860 1.87472 1.85990 1.98783 1.91396 1.88453 1.94504 1.87362 1.86193 1.95642 1.87563 1.93908 1.95219 1.87866 1.94796 1.92769 1.91579 1.90579 1.88467 1.88019 1.92843 1.96036 1.93307 1.89700 1.84797 1.89306 1.89302 1.92611 1.83599 1.93093 1.93369 1.94140 1.99359 2.15833 2.13065 2.07505 2.05653 2.15074 1.94907 1.91227 1.96032 1.85439 1.88481 1.89933 2.17575 2.02640 2.08042 2.13476 2.10506 2.04336 1.95332 1.92894 1.90190 1.86076 1.94337 1.87382 2.12394 2.12690 2.03229 2.13240 2.12226 2.02852 1.64146 -2.69664 -0.49437 -1.31614 2.79413 0.78625 -0.22196 1.84910 -2.37899 -3.12731 0.85037 -1.10054 -1.04292 2.93476 0.98386 1.12956 -1.17595 -3.12685 1.24603 -0.74104 -2.96078 -0.75786 -2.74493 1.31851 -2.97312 1.32300 -0.89674 0.92590 -1.15798 3.04531 2.81846 0.73457 -1.34532 -1.26153 2.93777 0.85788 -1.06965 1.05178 -3.11174 -2.96449 -0.84305 1.27662 1.07452 -3.08723 -0.96757 1.05727 -3.10568 -1.01622 -3.06402 -0.94378 1.14568 -0.95980 1.16044 -3.03328 -0.63229 -2.73147 1.44993 -2.86872 1.31529 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-0.00029 -0.00036 0.00029 0.00033 0.00031 0.00024 0.00028 0.00026 0.00028 0.00032 0.00030 0.00022 0.00033 0.00025 0.00011 0.00022 0.00015 0.00028 0.00039 0.00032 -0.00020 -0.00021 -0.00018 -0.00005 -0.00007 -0.00004 -0.00019 -0.00021 -0.00018 -0.00012 -0.00007 -0.00006 -0.00025 -0.00021 -0.00020 -0.00017 -0.00012 -0.00011 -0.00027 -0.00036 -0.00025 -0.00019 -0.00028 -0.00017 -0.00023 -0.00032 -0.00021 0.00059 0.00077 0.00069 0.00053 0.00071 0.00063 0.00061 0.00079 0.00071 -0.00035 -0.00058 -0.00067 -0.00090 -0.00049 -0.00071 -0.00008 -0.00006 -0.00009 0.00008 0.00011 0.00008 0.00005 0.00008 0.00005 -0.00045 -0.00065 -0.00066 -0.00057 -0.00077 -0.00078 -0.00056 -0.00077 -0.00078 0.00018 0.00003 0.00029 0.00015 0.00013 -0.00002 -0.00059 -0.00055 -0.00061 -0.00072 -0.00068 -0.00074 -0.00062 -0.00058 -0.00064 -0.00014 -0.00004 -0.00007 0.00004 -0.00015 -0.00004 -0.00003 -0.00006 -0.00007 -0.00006 -0.00009 -0.00010 -0.00008 -0.00011 -0.00012 -0.00001 0.00013 -0.00001 0.00013 -0.00001 0.00013 0.00014 0.00012 -0.00001 -0.00003 -0.00106 -0.00120 -0.00132 -0.00082 -0.00097 -0.00109 0.00003 0.00007 -0.00008 -0.00004 -0.00019 -0.00018 -0.00017 -0.00016 0.00011 0.00010 0.00006 0.00005 -0.00006 0.00044 0.00004 0.00011 -0.00001 -0.00013 0.00004 -0.00024 -0.00004 0.00001 -0.00051 0.00002 0.00004 0.00005 -0.00001 -0.00007 0.00003 0.00005 -0.00004 -0.00012 -0.00006 0.00000 0.00004 0.00007 -0.00008 -0.00005 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00007 -0.00004 -0.00002 0.00004 -0.00006 -0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00010 -0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00009 -0.00010 -0.00003 -0.00002 -0.00019 -0.00012 0.00029 -0.00004 -0.00002 0.00010 0.00013 0.00024 -0.00036 0.00006 0.00005 0.00002 -0.00008 -0.00003 -0.00001 0.00006 0.00005 0.00005 -0.00008 0.00004 -0.00012 0.00006 -0.00009 0.00000 -0.00002 0.00001 0.00005 -0.00031 0.00016 0.00024 -0.00009 0.00080 -0.00084 0.00003 -0.00003 -0.00004 0.00025 -0.00015 -0.00005 -0.00006 0.00000 -0.00006 0.00009 0.00003 -0.00002 0.00005 -0.00018 0.00016 0.00002 -0.00004 -0.00001 -0.00010 -0.00008 -0.00001 -0.00002 0.00006 0.00015 -0.00011 -0.00028 0.00033 -0.00020 0.00018 0.00010 -0.00002 -0.00002 0.00004 0.00003 0.00002 -0.00006 -0.00002 0.00007 -0.00002 0.00005 -0.00011 0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00003 0.00035 0.00005 -0.00039 0.00004 0.00007 -0.00001 -0.00009 0.00008 -0.00010 -0.00004 0.00005 -0.00001 -0.00006 0.00004 0.00002 0.00008 -0.00009 -0.00018 0.00014 -0.00006 0.00011 -0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00006 0.00365 0.00349 0.00271 0.00068 0.00060 0.00065 -0.00114 -0.00098 -0.00100 -0.00003 -0.00001 -0.00002 0.00009 0.00011 0.00010 -0.00033 -0.00030 -0.00032 -0.00065 -0.00066 -0.00004 -0.00065 -0.00066 -0.00004 -0.00047 -0.00048 0.00014 -0.00002 -0.00034 -0.00023 -0.00002 -0.00033 -0.00022 0.00012 -0.00020 -0.00009 0.00156 0.00166 0.00172 0.00141 0.00151 0.00157 0.00133 0.00142 0.00148 -0.00019 -0.00022 -0.00031 -0.00013 -0.00016 -0.00025 -0.00023 -0.00026 -0.00035 0.00073 0.00078 0.00079 0.00067 0.00071 0.00073 0.00077 0.00082 0.00083 0.00026 0.00032 0.00030 0.00020 0.00026 0.00024 0.00038 0.00044 0.00042 -0.00014 -0.00016 -0.00010 -0.00008 -0.00009 -0.00004 -0.00016 -0.00018 -0.00012 -0.00021 -0.00018 -0.00013 -0.00030 -0.00027 -0.00022 -0.00025 -0.00021 -0.00016 -0.00033 -0.00047 -0.00034 -0.00031 -0.00045 -0.00032 -0.00034 -0.00048 -0.00035 0.00142 0.00192 0.00175 0.00111 0.00160 0.00144 0.00153 0.00203 0.00186 -0.00159 -0.00179 -0.00185 -0.00205 -0.00174 -0.00194 0.00003 0.00004 -0.00004 0.00018 0.00019 0.00011 0.00017 0.00018 0.00010 -0.00108 -0.00162 -0.00151 -0.00125 -0.00179 -0.00168 -0.00127 -0.00182 -0.00170 0.00023 0.00016 0.00040 0.00033 0.00020 0.00012 -0.00044 -0.00049 -0.00057 -0.00063 -0.00067 -0.00076 -0.00048 -0.00053 -0.00061 -0.00024 -0.00013 -0.00015 -0.00004 -0.00025 -0.00014 0.00000 -0.00003 -0.00004 -0.00001 -0.00004 -0.00005 -0.00005 -0.00008 -0.00009 -0.00006 0.00001 -0.00006 0.00001 -0.00009 -0.00002 0.00013 0.00011 0.00005 0.00004 -0.00049 -0.00051 -0.00070 -0.00027 -0.00030 -0.00049 -0.00007 0.00002 -0.00019 -0.00009 0.00000 -0.00035 0.00002 -0.00034 -0.00003 0.00032 -0.00012 0.00023 2.76919 2.78638 1.88611 2.80366 1.86761 2.40229 2.73112 1.88762 2.40827 2.94701 3.02759 2.91788 2.93144 2.91835 2.92196 2.10061 2.95565 2.92817 2.09585 2.95064 3.02516 2.10415 2.95123 2.89360 2.92928 2.09153 2.08888 2.09742 2.96213 2.08447 2.09046 2.89736 2.97594 2.87013 2.08539 2.08349 2.89996 2.08751 2.09377 2.07770 2.08804 2.08864 2.85645 2.09443 2.58022 2.88194 2.08920 2.08666 2.08333 2.57418 2.07761 2.79500 2.06815 2.10623 2.08650 2.80552 2.07149 1.86268 1.91018 1.87021 1.71040 1.89638 1.97333 2.00046 1.92470 1.94747 1.97800 1.81889 1.84191 2.09376 1.85826 1.85540 1.87602 1.91520 1.91455 1.94694 1.90863 1.90229 1.95677 1.97574 1.85316 2.01211 1.82703 1.81887 1.91462 1.86800 1.86684 1.80315 1.96551 2.04192 1.96946 1.89702 1.95118 1.88006 1.87757 1.88559 1.97607 1.85946 1.89773 1.96795 1.89076 1.86798 1.80665 1.96148 1.93996 1.94359 1.93856 1.87472 1.85980 1.98775 1.91395 1.88451 1.94510 1.87377 1.86182 1.95614 1.87596 1.93888 1.95237 1.87876 1.94794 1.92767 1.91583 1.90582 1.88469 1.88014 1.92841 1.96043 1.93305 1.89706 1.84786 1.89308 1.89300 1.92615 1.83598 1.93091 1.93366 1.94144 1.99357 2.15832 2.13068 2.07539 2.05658 2.15035 1.94911 1.91234 1.96031 1.85430 1.88489 1.89923 2.17571 2.02644 2.08041 2.13470 2.10510 2.04338 1.95340 1.92885 1.90172 1.86089 1.94332 1.87394 2.12392 2.12693 2.03228 2.13237 2.12223 2.02858 1.64510 -2.69316 -0.49166 -1.31546 2.79473 0.78690 -0.22310 1.84812 -2.37998 -3.12734 0.85036 -1.10056 -1.04283 2.93487 0.98396 1.12923 -1.17625 -3.12717 1.24538 -0.74170 -2.96083 -0.75851 -2.74560 1.31846 -2.97358 1.32252 -0.89660 0.92588 -1.15832 3.04508 2.81844 0.73424 -1.34554 -1.26141 2.93758 0.85779 -1.06810 1.05343 -3.11002 -2.96308 -0.84155 1.27818 1.07584 -3.08581 -0.96608 1.05708 -3.10590 -1.01652 -3.06415 -0.94395 1.14543 -0.96003 1.16018 -3.03363 -0.63155 -2.73069 1.45072 -2.86805 1.31600 -0.78578 1.30959 -0.78954 -2.89132 -0.96543 3.00491 1.01986 -3.06567 0.90468 -1.08037 1.11197 -1.20087 3.09726 -2.98130 1.17824 -0.89236 -0.90423 -3.02787 1.18471 1.20502 -0.91862 -2.98922 -1.20242 0.91039 2.97445 1.09223 -3.07815 -1.01409 3.07943 -1.09094 0.97312 -0.92321 1.15259 -3.03069 3.07438 -1.13301 0.96689 1.08245 -3.12495 -1.02504 -1.63863 2.51888 0.45797 0.38193 -1.74375 2.47854 2.55197 0.42629 -1.63461 0.52594 -2.56994 -1.57869 1.60861 2.61914 -0.47674 1.28696 -0.89102 -2.96838 -2.90225 1.20295 -0.87440 -0.87343 -3.05141 1.15441 0.14052 2.27708 -1.90617 2.25179 -1.89484 0.20510 -1.94271 0.19385 2.29379 1.01058 -2.09405 -1.13141 2.04715 3.09798 -0.00665 1.47524 -2.75832 -0.64538 -2.74628 -0.69665 1.41628 -0.64710 1.40253 -2.76772 2.06182 -1.11800 0.00682 3.11017 -2.05345 1.04990 3.08200 0.96711 -1.19440 -1.06496 3.10334 0.94182 0.97477 -1.14012 2.98155 3.12331 -0.05459 -1.06473 2.04055 1.09231 -2.08559 0.00575 -3.14069 -3.09605 0.04069 0.17956 -1.93152 2.31284 -3.00728 1.16483 -0.87400 -0.00598 3.12468 -3.10824 0.02242 3.14116 -0.00390 0.00425 -3.14081 -3.14108 0.00396 0.01088 -3.12727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000018 0.006372 0.001109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.781973e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 19 11 48 13 49 21 25 54 27 8 11 12 18 9 14 28 10 17 29 13 15 30 16 21 13 31 32 33 16 34 35 20 22 23 36 37 19 38 39 40 41 42 20 43 24 25 44 45 46 26 47 27 50 51 52 27 53 1.4654 1.4743 0.9981 1.4836 0.9883 1.2713 1.4452 0.999 1.2744 1.5595 1.6024 1.5441 1.5512 1.5443 1.5462 1.1116 1.564 1.5495 1.1091 1.5615 1.6009 1.1135 1.5617 1.5312 1.5502 1.1068 1.1054 1.1099 1.5675 1.1031 1.1062 1.5333 1.5748 1.5188 1.1035 1.1026 1.5346 1.1047 1.108 1.0995 1.1049 1.1053 1.5116 1.1083 1.3654 1.525 1.1056 1.1042 1.1025 1.3622 1.0994 1.479 1.0944 1.1146 1.1042 1.4846 1.0962 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 25 8 8 8 11 11 12 7 7 7 9 9 14 8 8 8 10 10 17 9 9 9 13 13 15 2 2 2 7 7 16 7 7 7 13 13 31 3 3 3 10 10 12 8 8 8 16 16 34 10 10 10 20 20 22 11 11 11 14 14 36 9 9 9 19 19 38 7 7 7 40 40 41 1 1 1 17 17 20 15 15 19 4 4 11 15 15 15 44 44 45 15 15 26 20 20 27 5 5 5 21 21 51 23 23 27 6 6 24 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 48 49 54 11 12 18 12 18 18 9 14 28 14 28 28 10 17 29 17 29 29 13 15 30 15 30 30 7 16 21 16 21 21 13 31 32 31 32 32 10 12 33 12 33 33 16 34 35 34 35 35 20 22 23 22 23 23 14 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 17 20 43 20 43 43 19 24 24 11 25 25 44 45 46 45 46 46 26 47 47 27 50 50 21 51 52 51 52 52 27 53 53 24 26 26 106.7348 109.4522 107.1388 98.0008 108.6559 113.0575 114.6103 110.2629 111.6023 113.3274 104.2119 105.532 119.9681 106.4719 106.3072 107.4843 109.7299 109.693 111.5564 109.3539 109.0002 112.111 113.2067 106.1779 115.287 104.6807 104.2106 109.7172 107.0193 106.9483 103.318 112.5699 117.0418 112.8398 108.6928 111.7964 107.7052 107.5855 108.0394 113.2237 106.5389 108.735 112.75 108.3306 107.0287 103.511 112.3947 111.1423 111.3587 111.0738 107.4138 106.5644 113.8943 109.6618 107.9757 111.4425 107.3503 106.681 112.0947 107.4659 111.1012 111.8521 107.6392 111.6097 110.4483 109.7667 109.194 107.9838 107.7272 110.491 112.3205 110.7567 108.6903 105.881 108.4642 108.462 110.3579 105.1946 110.6342 110.7925 111.2342 114.2245 123.663 122.0773 118.8913 117.8303 123.2283 111.6733 109.5651 112.3183 106.2488 107.9916 108.8233 124.6614 116.1039 119.199 122.3126 120.6111 117.0758 111.9172 110.5199 108.971 106.6134 111.3471 107.3621 121.693 121.8626 116.4415 122.1774 121.5965 116.2259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 48 48 48 49 49 49 54 54 54 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 12 12 12 7 7 7 14 14 14 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 8 10 10 10 29 29 29 9 9 9 15 15 15 30 30 30 9 9 9 13 13 13 30 30 30 2 2 2 7 7 7 21 21 21 2 2 7 7 16 16 7 7 7 31 31 31 32 32 32 8 8 8 34 34 34 35 35 35 10 10 22 22 23 23 10 10 10 20 20 20 23 23 23 10 10 20 20 22 22 9 9 9 38 38 38 39 39 39 1 1 17 17 43 43 15 15 19 19 4 4 4 11 11 11 15 15 47 47 20 20 50 50 23 23 53 2 2 2 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 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32 40 41 42 40 41 42 40 41 42 10 17 29 10 17 29 10 17 29 16 34 35 16 34 35 16 34 35 13 15 30 13 15 30 13 15 30 19 38 39 19 38 39 19 38 39 3 12 33 3 12 33 3 12 33 20 22 23 20 22 23 20 22 23 14 36 37 14 36 37 14 36 37 4 25 4 25 4 25 3 10 33 3 10 33 3 10 33 11 36 37 11 36 37 11 36 37 19 24 19 24 19 24 44 45 46 44 45 46 44 45 46 26 47 26 47 26 47 1 20 43 1 20 43 1 20 43 15 24 15 24 15 24 27 50 27 50 5 51 52 5 51 52 27 53 27 53 6 26 6 26 6 24 6 94.0485 -154.5061 -28.3255 -75.4092 160.0919 45.049 -12.7174 105.9456 -136.3059 -179.1817 48.7224 -63.0561 -59.7548 168.1494 56.3709 64.719 -67.3768 -179.1553 71.3923 -42.4584 -169.6404 -43.4224 -157.2732 75.5449 -170.3469 75.8023 -51.3796 53.0504 -66.3474 174.4835 161.4856 42.0878 -77.0812 -72.2802 168.322 49.1529 -61.2867 60.2625 -178.2895 -169.8525 -48.3034 73.1447 61.5654 -176.8855 -55.4375 60.5769 -177.9425 -58.2249 -175.5553 -54.0747 65.6429 -54.9923 66.4882 -173.7942 -36.2274 -156.5015 83.0747 -164.3655 75.3604 -45.0634 74.9897 -45.2844 -165.7082 -55.3304 172.1504 58.4164 -175.6614 51.8194 -61.9146 63.6892 -68.83 177.4359 -170.8077 67.5173 -51.1224 -51.804 -173.479 67.8813 69.0521 -52.6228 -171.2626 -68.8813 52.1717 170.431 62.5971 -176.3498 -58.0906 176.4527 -62.4943 55.765 -52.877 66.0653 -173.6264 176.1667 -64.891 55.4173 62.0391 -179.0187 -58.7104 -93.9683 144.211 26.1394 21.8196 -100.0011 141.9273 146.1292 24.3085 -93.7631 30.225 -147.1442 -90.3465 92.2843 150.1652 -27.204 73.7355 -51.0542 -170.0733 -166.2971 68.9133 -50.1059 -50.0538 -174.8434 66.1374 8.113 130.5599 -109.1289 129.0897 -108.4634 11.8479 -111.2362 11.2107 131.522 57.8886 -119.989 -64.848 117.2744 177.4898 -0.3879 84.5501 -158.0122 -36.9451 -157.3144 -39.8767 81.1904 -37.0483 80.3894 -158.5435 118.1476 -64.0496 0.3993 178.2021 -117.6399 60.1629 176.5855 55.4131 -68.4322 -61.017 177.8106 53.9653 55.8532 -65.3192 170.8355 178.9561 -3.1287 -61.0008 116.9144 62.5902 -119.4946 0.3219 -179.9547 -177.3938 2.3296 10.3156 -110.6383 132.5564 -172.289 66.7571 -50.0482 -0.3388 179.0298 -178.0785 1.2901 179.9749 -0.2032 0.2423 -179.9358 -179.9686 0.2084 0.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.22010319999976 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22.59258 22.61174 22.62342 22.63647 22.66350 22.67178 22.68683 22.69900 22.70536 22.72225 22.75347 22.75960 22.76941 22.78097 41.49433 41.53013 41.55422 41.57140 41.57652 53.02926 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 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -2.9816 0.6363 -1.1681 3.2649 -218.9747 -154.2133 -159.3593 19.3356 -25.4826 5.7735 -41.4589 23.3025 18.1564 19.3356 -25.4826 5.7735 -70.3930 46.7262 4.4202 18.2110 -47.3535 -33.1520 -34.1656 4.0398 9.3480 -34.9567 -14939.0058 -2039.4467 -1110.6490 218.5393 -932.4371 131.4190 -24.3000 -74.6748 34.1770 -2311.3816 -2104.2876 -494.1537 93.2312 -10.8453 -75.8457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.22010319999976 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,1,5,6,3,4,2/CRV:3.3,5.3,7.3,11.3,14.3,17.3,24.1,26.1/rA:54FOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s7;s7;s3s10s12;s8;s10;s11s14;s9;s7;s1s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s2;s3;s24;s25;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4102110 0.1012826 0.0944988 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= 301 303 303 303 303 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 20101 LenP2D= 62866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.95D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 303 303 305 305 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1290.13880555916 -1290.32682815852 -0.188022599360 -1290.50571365219 -0.178885493669 -1286.86742126165 3.638292390548 -1290.25415508072 -3.386733819075 -1290.62019453341 -0.366039452688 -1290.68650848433 -0.066313950920 -1290.69175078343 -0.005242299103 -1290.69265681584 -0.000906032411 -1290.69277211142 -0.000115295576 -1290.69347475563 -0.000702644210 -1290.69347428737 0.000000468263 -1290.69347571259 -0.000001425225 -1290.69347633238 -0.000000619792 -1290.69347650121 -0.000000168824 -1290.69347651400 -0.000000012794 -1290.69347651504 -0.000000001039 -1290.69347651517 -0.000000000133 -1290.69347651526 -0.000000000085 -1290.69347652 19 1.286252866851e+03 -8.478551194308e+03 3.170958351762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403540893. IVT= 339418 IEndB= 339418 NGot= 2818572288 MDV= 1432195296 LenX= 1432195296 LenY= 1432089879 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17306475e+00 2.50345552e-01 -4.59579192e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037966916 -0.051459995 0.018511395 -0.000463215 -0.018339303 0.035972052 -0.009208266 0.003790388 -0.033107311 -0.004743302 0.043002287 -0.005447753 -0.032822255 0.010344017 -0.011645358 0.058472719 -0.002593534 0.038192119 0.011034598 0.006756432 -0.006685226 0.008243552 -0.001835013 -0.006373634 0.002914876 0.002971811 0.004717410 -0.009672705 -0.004814027 0.002607703 0.005369833 -0.005845072 -0.030210073 -0.003862179 -0.002418555 0.001543513 -0.000212858 -0.011780192 0.018976350 0.005907154 -0.008243617 -0.000621949 0.004364064 0.002965376 0.006002206 0.005801250 -0.007649895 0.002844510 -0.008857619 0.001714157 -0.000821485 0.000470608 -0.001810939 -0.000741994 -0.027672234 0.041989053 -0.010906682 -0.016325640 0.002083718 -0.008473242 -0.000448097 -0.028546675 -0.007143978 0.002431686 0.000446347 -0.011228035 -0.019301559 -0.002248479 -0.010283446 0.009286511 0.008110613 0.007818053 0.004717997 -0.002398286 0.009440888 0.009086503 -0.005829082 0.004880269 -0.038219586 -0.001418159 -0.024380643 -0.000798059 0.003952054 0.006811264 -0.002662527 0.002583571 -0.008879252 0.002149339 -0.001353021 0.006197476 0.001058847 -0.002700294 0.008918091 0.000249252 0.006135655 -0.003294291 0.005136345 0.002663500 0.011019902 0.002462684 -0.005473555 0.001309339 0.001428413 -0.001159505 -0.006489906 -0.007666128 0.002246943 -0.000875232 -0.004024614 0.001370427 0.005090949 -0.002670951 -0.004257372 -0.004061929 0.002834628 0.001292749 0.006881247 0.006956050 0.001180324 -0.000481240 -0.005792823 -0.006558344 -0.000561508 -0.001700060 0.003913121 0.001877363 -0.002386201 0.002998813 -0.010999586 -0.002918076 0.003813121 -0.000519753 0.005663821 -0.001859133 0.001627002 -0.005166412 -0.002538507 -0.002476479 -0.007241340 0.005647608 -0.004594904 0.001481058 0.017175541 0.005571722 0.006835572 0.010900396 -0.008926004 0.003213191 -0.005730672 0.000791035 0.009160038 -0.013871390 0.001899509 -0.003232944 -0.002767321 -0.005895983 0.005643268 0.005036071 0.004305143 -0.002271123 0.010415849 0.012320365 0.058472719 0.012973390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1290.73961544311 -1290.73963037730 -0.000014934192 -1290.73962963174 0.000000745560 -1290.73963056387 -0.000000932128 -1290.73963061121 -0.000000047337 -1290.73963061901 -0.000000007800 -1290.73963062034 -0.000000001326 -1290.73963062057 -0.000000000231 -1290.73963062054 0.000000000022 -1290.73963062 9 1.284490172288e+03 -8.428461453599e+03 3.146638179675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403540893. IVT= 339418 IEndB= 339418 NGot= 2818572288 MDV= 1432195296 LenX= 1432195296 LenY= 1432089879 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.257237 -18.801069 -18.778865 -18.773019 -18.769684 -18.748017 -10.020166 -9.998039 -9.986521 -9.986402 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0.059121 0.067425 0.074867 0.075687 0.078458 0.083371 0.091845 0.094248 0.098203 0.101670 0.106815 0.113037 0.114887 0.117216 0.120266 0.126771 0.130308 0.134669 0.135983 0.142036 0.146823 0.150656 0.154689 0.159541 0.161301 0.162397 0.167180 0.171005 0.176040 0.178732 0.184678 0.188290 0.189831 0.194655 0.198489 0.202124 0.206009 0.210109 0.217745 0.220794 0.226095 0.230201 0.238218 0.243360 0.247285 0.254620 0.259891 0.264159 0.274422 0.279314 0.283086 0.291666 0.295116 0.297368 0.305176 0.311058 0.316956 0.320281 0.323459 0.334389 0.337210 0.342828 0.350051 0.354949 0.358472 0.365426 0.368937 0.373053 0.377761 0.380368 0.386772 0.393974 0.394742 0.405075 0.413500 0.422695 0.426192 0.429825 0.433647 0.440680 0.445569 0.451184 0.459722 0.464460 0.475070 0.479108 0.483528 0.490407 0.492561 0.499867 0.502019 0.508795 0.524459 0.527149 0.537539 0.543372 0.550679 0.556410 0.573566 0.578697 0.583659 0.596803 0.600873 0.613517 0.627171 0.630102 0.646925 0.654996 0.663334 0.672075 0.691357 0.693504 0.718882 0.727378 0.735597 0.757625 0.772016 0.776779 0.784462 0.805083 0.808470 0.825448 0.826633 0.843517 0.846447 0.866811 0.873444 0.889847 0.891861 0.904715 0.905658 0.922269 0.935638 0.939564 0.944605 0.956751 0.964351 0.965065 0.973257 0.977621 0.992483 0.996307 1.005673 1.006087 1.011961 1.022225 1.036212 1.052143 1.057997 1.064711 1.069393 1.087337 1.100458 1.101683 1.117058 1.127843 1.138083 1.152491 1.169627 1.173775 1.181948 1.198320 1.209427 1.214244 1.236451 1.238521 1.250553 1.256949 1.263390 1.283953 1.305627 1.308238 1.342938 1.363923 1.381792 1.421593 1.457735 1.486667 1.518564 1.577862 1.617496 1.648557 1.695888 1.706860 1.778865 1.800187 1.989226 22.328022 22.417340 22.501463 22.525705 22.533878 22.558052 22.578030 22.584307 22.596251 22.599747 22.613949 22.639763 22.656695 22.668969 22.683417 22.691196 22.701225 22.727709 22.740380 22.751945 22.761015 41.484578 41.510427 41.514402 41.562118 41.565376 53.011392 37.168326 29.117177 29.117781 29.117161 29.118508 29.117397 15.953585 15.958254 15.956214 15.958450 15.959698 15.956656 15.957816 15.953331 15.954090 15.957369 15.958062 15.956913 15.953651 15.955808 15.955397 15.956455 15.952741 15.955716 15.957034 15.955370 15.955168 3.649391 2.491032 2.493981 2.505667 2.611135 2.691409 1.417275 1.422852 1.490119 1.572996 1.500473 1.569975 1.623150 1.510147 1.611113 1.519230 1.603192 1.503624 1.495848 1.498354 1.511023 1.541788 1.536001 1.424236 1.508760 1.500141 1.488985 1.315457 1.377092 1.304222 1.325826 1.648753 1.416892 1.532654 1.257225 1.167085 1.679966 1.215590 1.435681 1.377319 1.328341 1.561619 1.507981 1.366231 1.294768 1.309464 1.301139 1.517621 1.373308 1.691140 1.578265 1.550356 1.560146 1.570759 1.433879 1.679472 1.779554 1.743483 1.823444 1.778882 1.538799 2.375735 2.000603 2.021580 1.994121 1.668432 1.608617 1.949520 1.550540 1.772562 2.069041 2.185120 2.211561 2.369214 1.858143 2.074102 1.418746 1.447534 2.431217 1.682340 1.659737 1.665117 1.228849 1.363225 1.313637 1.435092 1.477955 1.252529 1.271057 1.339383 1.433885 1.345410 1.407946 1.411319 1.453315 1.502468 1.534987 1.402308 1.367873 1.291218 1.425687 1.409521 1.435289 1.499291 1.318137 1.623184 1.606908 1.493582 1.623536 1.261154 1.369112 1.424323 1.550127 1.327163 1.529842 1.520517 1.586611 1.677176 1.887229 1.579439 1.461005 1.742441 1.579264 1.932297 1.594347 1.788511 1.641823 1.712136 1.987838 1.732385 1.597218 1.460494 1.913105 1.614478 1.673043 1.461785 1.755158 1.457087 1.648659 1.544280 1.903135 2.089386 1.801251 2.041201 2.153741 2.062334 2.241752 2.106955 1.947158 2.075040 1.986491 2.077741 2.249319 1.987745 2.453287 1.908656 2.519845 2.045269 2.261658 2.020677 2.120813 2.056464 2.190081 1.789397 2.060425 2.457529 2.052198 2.169834 2.077821 2.256459 2.363476 2.034144 2.069971 1.934639 2.008980 2.374807 2.127221 2.304679 2.231453 2.369546 2.144537 2.113609 2.308228 2.188718 2.378866 2.273852 2.151059 2.167416 2.035728 2.220905 1.746963 2.276364 2.309338 2.368137 2.118123 2.438541 2.453727 2.433794 2.372259 2.577038 2.401891 2.377685 2.551951 2.632355 2.824256 2.851051 2.742552 2.660801 2.661193 2.712236 2.568448 2.815592 2.780685 2.835356 2.864250 2.825843 2.770898 2.872386 2.924450 2.963654 3.050679 2.943171 2.964159 2.943747 2.884298 2.879378 2.967911 3.025165 2.894009 2.972709 2.892591 3.048949 3.012445 3.056987 2.886032 2.984997 2.894263 2.753976 2.817681 2.946049 2.925319 2.758643 2.814574 2.873588 2.801810 2.903674 2.945407 2.886515 3.045933 2.752354 2.867709 2.783767 2.952209 2.901932 2.940441 2.986057 3.021110 2.904956 3.123729 3.226185 3.161438 3.200221 3.584959 3.590728 4.817214 5.051284 5.161979 4.671398 5.104503 6.299528 57.414039 57.418892 57.416499 57.401982 57.405816 57.400266 57.402578 57.400315 57.396014 57.395342 57.398498 57.399001 57.392942 57.396011 57.396927 57.393964 57.393568 57.397453 57.403592 57.398311 57.396464 105.850327 105.843113 105.847096 105.842564 105.843899 135.434555 1.284490172288D+03 PT29877.900S 2017-04-14T15:42:50.000+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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13090 0.86138 1.01883 0.91604 1.34727 1.20723 1.39579 0.45081 0.37787 0.47162 1.13228 0.85942 0.94268 0.91816 1.33571 1.08489 1.04569 0.52691 0.27826 0.30178 1.13226 0.85950 0.93931 0.91586 1.24545 1.15252 1.07689 0.42928 0.35106 0.30906 1.13249 0.85914 0.97537 0.86325 1.35772 1.07981 0.94842 0.42724 0.20572 0.31810 1.13228 0.85952 0.94617 0.88896 1.14853 1.21369 1.10626 0.40416 0.40025 0.30190 1.13247 0.85920 0.97449 0.84390 1.04387 1.35238 0.99721 0.24705 0.45528 0.30672 1.17433 0.81379 0.71745 0.54102 0.85044 0.87065 0.86539 -0.05768 -0.04403 -0.09519 1.17428 0.81387 0.71627 0.60840 0.87037 0.86129 0.90950 0.02906 0.02382 0.09638 1.17427 0.81390 0.71708 0.60909 0.87099 0.84816 0.91607 0.08258 0.02801 0.11342 1.17436 0.81390 0.71761 0.63005 0.83213 0.86576 0.90584 -0.02828 0.04618 0.17571 1.17436 0.81364 0.73558 0.55888 0.91247 0.91541 0.72770 0.01248 0.07407 -0.03554 1.17424 0.81402 0.71900 0.67245 0.86795 0.90784 0.90928 0.13430 0.16956 0.22970 1.17439 0.81391 0.73370 0.64097 0.90915 0.91088 0.73973 0.16637 0.19646 -0.03363 1.17422 0.81412 0.71983 0.64082 0.85548 0.90760 0.92416 0.07438 0.18624 0.29335 1.17430 0.81375 0.71613 0.64939 0.86935 0.86323 0.87084 0.06243 -0.14320 -0.01113 1.17423 0.81410 0.71983 0.64268 0.89450 0.85630 0.93643 0.14835 0.09275 0.24572 1.17422 0.81407 0.72396 0.64690 0.86261 0.90651 0.92550 0.07132 0.18629 0.23993 1.17418 0.81421 0.71992 0.74263 0.93649 0.93453 0.86326 0.24312 0.24093 0.16083 1.17434 0.81387 0.75208 0.55828 0.86421 0.75740 0.95309 0.08496 0.03193 0.16155 1.17443 0.81374 0.75588 0.39077 0.88079 0.89006 0.80071 -0.04579 -0.15515 0.09047 1.17458 0.81360 0.79463 0.34027 0.95958 0.86250 0.66525 0.11565 0.06567 0.17202 1.17421 0.81418 0.72367 0.70872 0.94020 0.93188 0.84989 0.23795 0.24908 0.13439 1.17444 0.81385 0.75898 0.47456 0.88244 0.91372 0.79519 0.09121 0.11122 0.15727 1.17434 0.81389 0.74741 0.61184 0.88648 0.93500 0.82082 0.19770 0.22162 0.21240 1.17426 0.81410 0.74455 0.60639 0.80045 0.87849 0.97285 0.08602 0.08828 0.24156 1.17438 0.81392 0.75514 0.56700 0.88500 0.92511 0.82006 0.14810 0.14499 0.19939 1.17452 0.81387 0.79285 0.33413 0.82641 0.93480 0.76089 0.08461 -0.02996 0.12744 0.51907 0.22199 0.52296 0.21788 0.51589 0.24758 0.51873 0.28451 0.51316 0.21282 0.52810 0.24742 0.52093 0.24838 0.52093 0.22872 0.51905 0.24773 0.51372 0.24005 0.51860 0.23220 0.51471 0.24071 0.51594 0.22815 0.51903 0.27355 0.51145 0.22413 0.52211 0.25997 0.51729 0.27469 0.51257 0.24278 0.51578 0.24697 0.52351 0.25015 0.49413 0.15123 0.49980 0.14965 0.51131 0.18623 0.52060 0.23789 0.51411 0.23527 0.51575 0.22027 0.49841 0.15847 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.177759 -0.425775 -0.411193 -0.167262 -0.401714 -0.212570 0.363824 -0.103233 -0.173555 -0.133274 0.110955 -0.598341 -0.251942 -0.590201 0.134914 -0.524900 -0.551310 -0.830096 -0.151720 0.404090 0.036251 -0.764185 -0.172885 -0.621489 -0.406950 -0.433089 0.180442 0.258935 0.259155 0.236537 0.196760 0.274016 0.224485 0.230689 0.250342 0.233217 0.246226 0.249201 0.244581 0.255911 0.207421 0.264427 0.217915 0.208021 0.244642 0.237260 0.226345 0.354643 0.350549 0.302460 0.241509 0.250619 0.263983 0.343117 0.00000 -18.74802 -10.02017 -9.99804 -9.98652 -9.98640 -9.97591 -9.97324 -9.96321 -9.94670 -9.94086 -9.93780 -9.93624 -9.93030 -9.92566 -9.92413 -9.92097 -9.91796 -9.91789 -9.91564 -9.91107 -9.91015 -9.89415 -1.07739 -1.00207 -0.94713 -0.94610 -0.93832 -0.93463 -0.82019 -0.79764 -0.75595 -0.73980 -0.71750 -0.71226 -0.69553 -0.68344 -0.66624 -0.64372 -0.63136 -0.61859 -0.59191 -0.57325 -0.56433 -0.55918 -0.53822 -0.52497 -0.51293 -0.50154 -0.48978 -0.48091 -0.46737 -0.46209 -0.45138 -0.44952 -0.44677 -0.43819 -0.43205 -0.42301 -0.42084 -0.41750 -0.40830 -0.40614 -0.40254 -0.39079 -0.38796 -0.37894 -0.37554 -0.36716 -0.36311 -0.36107 -0.35863 -0.35243 -0.35003 -0.34339 -0.34173 -0.33871 -0.33709 -0.32786 -0.32346 -0.31904 -0.31196 -0.30847 -0.30635 -0.30034 -0.29706 -0.28995 -0.28344 -0.27990 -0.27796 -0.25752 -0.25711 -0.24490 -0.23767 -0.23346 -0.22894 -0.19853 -0.10838 -0.10415 -0.05484 0.00537 0.01599 0.02570 0.04283 0.04605 0.05704 0.05912 0.06742 0.07487 0.07569 0.07846 0.08337 0.09184 0.09425 0.09820 0.10167 0.10682 0.11304 0.11489 0.11722 0.12027 0.12677 0.13031 0.13467 0.13598 0.14204 0.14682 0.15066 0.15469 0.15954 0.16130 0.16240 0.16718 0.17101 0.17604 0.17873 0.18468 0.18829 0.18983 0.19465 0.19849 0.20212 0.20601 0.21011 0.21775 0.22079 0.22610 0.23020 0.23822 0.24336 0.24729 0.25462 0.25989 0.26416 0.27442 0.27931 0.28309 0.29167 0.29512 0.29737 0.30518 0.31106 0.31696 0.32028 0.32346 0.33439 0.33721 0.34283 0.35005 0.35495 0.35847 0.36543 0.36894 0.37305 0.37776 0.38037 0.38677 0.39397 0.39474 0.40507 0.41350 0.42269 0.42619 0.42982 0.43365 0.44068 0.44557 0.45118 0.45972 0.46446 0.47507 0.47911 0.48353 0.49041 0.49256 0.49987 0.50202 0.50879 0.52446 0.52715 0.53754 0.54337 0.55068 0.55641 0.57357 0.57870 0.58366 0.59680 0.60087 0.61352 0.62717 0.63010 0.64693 0.65500 0.66333 0.67208 0.69136 0.69350 0.71888 0.72738 0.73560 0.75762 0.77202 0.77678 0.78446 0.80508 0.80847 0.82545 0.82663 0.84352 0.84645 0.86681 0.87344 0.88985 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13099 0.86134 1.02226 0.92726 1.31080 1.20160 1.39837 0.46043 0.41475 0.49035 1.13235 0.85939 0.94329 0.93085 1.28870 1.14701 1.00154 0.50091 0.35943 0.29713 1.13235 0.85944 0.94293 0.92874 1.14809 1.25905 1.03050 0.37532 0.45904 0.30537 1.13255 0.85914 0.97183 0.89150 1.24307 1.04004 1.08008 0.43346 0.26954 0.34049 1.13234 0.85948 0.94745 0.90167 1.16699 1.07870 1.19629 0.43170 0.30601 0.41759 1.13256 0.85912 0.97855 0.86709 1.01802 1.34570 0.98949 0.26753 0.46331 0.31541 1.17442 0.81379 0.72022 0.55891 0.82712 0.87226 0.85434 -0.03250 -0.02097 -0.11083 1.17431 0.81388 0.71638 0.61879 0.86158 0.84935 0.91229 0.03254 0.02802 0.09466 1.17430 0.81391 0.71561 0.63056 0.86630 0.84662 0.91015 0.08447 0.02998 0.11274 1.17439 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.218146 -0.460616 -0.440819 -0.261716 -0.438238 -0.236790 0.343245 -0.101794 -0.184632 -0.131802 0.148011 -0.570334 -0.201592 -0.562277 0.146244 -0.509046 -0.521236 -0.830179 -0.151619 0.372133 0.051080 -0.789781 -0.187159 -0.575511 -0.376563 -0.402519 0.186983 0.273848 0.254500 0.239805 0.233256 0.247602 0.221096 0.227573 0.237402 0.228786 0.253732 0.245485 0.243184 0.278557 0.208750 0.229613 0.224874 0.201343 0.254912 0.245516 0.231675 0.363733 0.340775 0.299928 0.225803 0.264477 0.258189 0.370259 0.00000 -1.08686007e+00 1.98314810e-01 -1.39250356e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7625 0.5041 -3.5394 4.5181 -220.2589 -156.8057 -165.4104 18.8318 -19.0419 1.5299 -39.4339 24.0193 15.4146 18.8318 -19.0419 1.5299 -88.4393 39.7300 -31.0643 1.9900 -39.8798 -68.2447 4.3882 -0.4800 0.9066 -24.7617 -14512.0907 -2116.2856 -1284.1982 232.5613 -797.0776 142.2369 -46.7016 12.7456 -0.5209 -2240.3554 -2336.5643 -550.6545 -13.0490 42.0358 -14.5394 0 -1290.7396306 4.953E-9 3.377E-5 -29.3181339,17.8577705,11.4603634,14.0009564,-14.1572102,1.1374467 C01 [X(C21H27F1O5)] -1.0868601 0.1983148 -1.3925036 @ -0.000011098 -0.000011671 -0.000008141 0.000099976 -0.000002094 0.000127224 -0.000000417 0.000004380 -0.000031233 -0.000002873 -0.000068046 -0.000082822 0.000008363 0.000052872 0.000062265 -0.000041455 -0.000017003 -0.000037802 -0.000079884 -0.000090932 0.000099048 -0.000023467 0.000001400 0.000024927 -0.000005385 -0.000005743 -0.000014285 0.000014452 0.000018606 -0.000001082 0.000094847 0.000025158 -0.000203264 0.000042729 0.000005140 -0.000013306 0.000004620 -0.000017419 0.000023451 -0.000007339 0.000018892 -0.000014488 0.000002551 0.000000762 -0.000029166 -0.000041942 0.000025090 0.000026319 0.000018232 0.000004081 -0.000009165 0.000000105 0.000039647 0.000003154 -0.000011214 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-0.000015891 0.000003213 -0.000009701 -0.000003893 0.000006529 -0.000007323 0.000000590 -0.000020988 0.000013653 0.000016511 0.000006635 -0.000006266 0.000002512 -0.000000604 -0.000007175 -0.000009544 -0.000005790 0.000016403 0.000009237 0.000011246 0.000020679 0.000002422 0.000009127 -0.000014794 -0.000006296 -0.000027598 -0.000005525 -0.000032027 351.22010319999976 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,1,5,6,3,4,2/CRV:3.3,5.3,7.3,11.3,14.3,17.3,24.1,26.1/rA:54FOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s7;s7;s3s10s12;s8;s10;s11s14;s9;s7;s1s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s2;s3;s24;s25;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000005876 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H27FO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.22010319999976 0 1 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,1,5,6,3,4,2/CRV:3.3,5.3,7.3,11.3,14.3,17.3,24.1,26.1/rA:54FOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s7;s7;s3s10s12;s8;s10;s11s14;s9;s7;s1s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s2;s3;s24;s25;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12947.inp" -scrdir="/scratch/" chk=000005876-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005876 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000066 0.060709 0.013966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.389723e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2706.5934828403 324 756 324 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C21H27FO5 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 0 351.22010319999976 AuxInfo=1/0/N:22,18,26,14,23,16,24,17,12,25,27,9,8,20,19,13,21,10,15,7,11,1,5,6,3,4,2/CRV:3.3,5.3,7.3,11.3,14.3,17.3,24.1,26.1/rA:54FOOO1OO1CCCCCCCCCCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s2s7;s7;s3s10s12;s8;s10;s11s14;s9;s7;s1s17;s15s19;s4s11;s15;s15;s20;s5s21;s23;s6s24s26;s8;s9;s10;s12;s12;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s22;s22;s22;s23;s2;s3;s24;s25;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4102110 0.1012826 0.0944988 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= 23436 NPrTT= 118989 LenC2= 20101 LenP2D= 62866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.95D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 303 304 305 305 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1290.21472536287 -1289.53314749827 0.681577864597 -1287.86353318226 1.669614316012 -1290.54337423020 -2.679841047946 -1290.70425811786 -0.160883887651 -1290.73316362899 -0.028905511136 -1290.73834517987 -0.005181550883 -1290.73887120124 -0.000526021365 -1290.73895699912 -0.000085797880 -1290.73897368566 -0.000016686540 -1290.73897706142 -0.000003375761 -1290.73899155574 -0.000014494320 -1290.73899805805 -0.000006502308 -1290.73954067393 -0.000542615878 -1290.73954220312 -0.000001529193 -1290.73954147992 0.000000723204 -1290.73954242099 -0.000000941076 -1290.73954247734 -0.000000056348 -1290.73954248329 -0.000000005946 -1290.73954248507 -0.000000001783 -1290.73954248523 -0.000000000165 -1290.73954248523 0.000000000005 -1290.73954249 22 1.284490606613e+03 -8.428461949812e+03 3.146638317874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1403541433. IVT= 339958 IEndB= 339958 NGot= 2818572288 MDV= 1432194756 LenX= 1432194756 LenY= 1432089339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1403217321. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 4.88D+02 1.09D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 2.53D+02 3.58D+00. 162 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 8.40D-01 6.33D-02. 162 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 6.53D-04 1.93D-03. 99 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 7.17D-08 1.71D-05. 9 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 7.32D-12 2.31D-07. 1 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 3.25D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 757 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.618 -2.777 212.860 -31.219 7.750 192.747 501.948 6.521 378.718 -113.112 26.639 403.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8443.800S 2017-04-14T15:54:54.000+02:00 -24.25723 -18.80107 -18.77887 -18.77302 -18.76968 -18.74801 -10.02016 -9.99804 -9.98652 -9.98641 -9.97591 -9.97323 -9.96320 -9.94668 -9.94086 -9.93780 -9.93624 -9.93029 -9.92565 -9.92412 -9.92097 -9.91796 -9.91788 -9.91564 -9.91107 -9.91015 -9.89415 -1.07739 -1.00207 -0.94713 -0.94611 -0.93832 -0.93463 -0.82019 -0.79763 -0.75595 -0.73980 -0.71750 -0.71225 -0.69553 -0.68344 -0.66624 -0.64372 -0.63136 -0.61859 -0.59191 -0.57325 -0.56433 -0.55918 -0.53822 -0.52496 -0.51293 -0.50154 -0.48979 -0.48091 -0.46737 -0.46209 -0.45138 -0.44952 -0.44677 -0.43819 -0.43205 -0.42301 -0.42084 -0.41751 -0.40830 -0.40614 -0.40254 -0.39079 -0.38796 -0.37894 -0.37554 -0.36716 -0.36311 -0.36107 -0.35863 -0.35243 -0.35003 -0.34339 -0.34173 -0.33871 -0.33709 -0.32787 -0.32346 -0.31905 -0.31196 -0.30847 -0.30635 -0.30034 -0.29706 -0.28995 -0.28344 -0.27990 -0.27796 -0.25752 -0.25711 -0.24489 -0.23768 -0.23346 -0.22894 -0.19853 -0.10837 -0.10415 -0.05484 0.00537 0.01601 0.02570 0.04283 0.04606 0.05704 0.05912 0.06742 0.07487 0.07569 0.07845 0.08338 0.09185 0.09425 0.09820 0.10167 0.10682 0.11304 0.11489 0.11722 0.12027 0.12677 0.13031 0.13467 0.13598 0.14204 0.14682 0.15066 0.15469 0.15954 0.16131 0.16240 0.16718 0.17101 0.17604 0.17874 0.18468 0.18829 0.18983 0.19466 0.19849 0.20212 0.20601 0.21011 0.21775 0.22080 0.22610 0.23020 0.23822 0.24337 0.24729 0.25462 0.25989 0.26416 0.27444 0.27932 0.28310 0.29166 0.29512 0.29737 0.30518 0.31106 0.31696 0.32029 0.32346 0.33439 0.33721 0.34283 0.35006 0.35495 0.35848 0.36544 0.36894 0.37306 0.37777 0.38038 0.38677 0.39398 0.39474 0.40508 0.41350 0.42270 0.42620 0.42983 0.43366 0.44068 0.44558 0.45119 0.45973 0.46447 0.47507 0.47911 0.48353 0.49041 0.49256 0.49987 0.50202 0.50880 0.52447 0.52716 0.53758 0.54339 0.55068 0.55641 0.57357 0.57872 0.58366 0.59680 0.60088 0.61352 0.62718 0.63011 0.64694 0.65499 0.66333 0.67208 0.69137 0.69352 0.71891 0.72739 0.73562 0.75763 0.77201 0.77678 0.78447 0.80508 0.80847 0.82545 0.82663 0.84353 0.84646 0.86681 0.87345 0.88986 0.89187 0.90472 0.90566 0.92228 0.93564 0.93957 0.94461 0.95675 0.96435 0.96507 0.97326 0.97762 0.99248 0.99631 1.00568 1.00609 1.01196 1.02222 1.03622 1.05215 1.05800 1.06471 1.06940 1.08734 1.10045 1.10168 1.11706 1.12784 1.13809 1.15248 1.16963 1.17378 1.18195 1.19832 1.20942 1.21425 1.23646 1.23852 1.25055 1.25695 1.26339 1.28394 1.30563 1.30824 1.34295 1.36393 1.38179 1.42159 1.45773 1.48667 1.51855 1.57785 1.61749 1.64856 1.69589 1.70687 1.77887 1.80019 1.98923 22.32803 22.41734 22.50147 22.52571 22.53388 22.55806 22.57803 22.58431 22.59626 22.59975 22.61395 22.63976 22.65670 22.66897 22.68342 22.69120 22.70123 22.72771 22.74038 22.75195 22.76102 41.48458 41.51043 41.51440 41.56212 41.56537 53.01140 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 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.218168 -0.460615 -0.440832 -0.261739 -0.438241 -0.236797 0.343267 -0.101541 -0.184435 -0.132349 0.147846 -0.570402 -0.201446 -0.562269 0.146841 -0.509107 -0.521331 -0.830168 -0.151572 0.372258 0.051210 -0.789947 -0.187287 -0.575633 -0.376575 -0.402527 0.186969 0.273795 0.254419 0.239864 0.233247 0.247598 0.221100 0.227572 0.237383 0.228802 0.253756 0.245496 0.243180 0.278552 0.208757 0.229614 0.224860 0.201338 0.254919 0.245505 0.231660 0.363734 0.340768 0.299960 0.225798 0.264468 0.258182 0.370266 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 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 -0.218168 -0.096881 -0.100064 -0.261739 -0.067975 -0.236797 0.343267 0.172254 0.069983 0.107515 0.147846 -0.089557 0.019654 -0.097314 0.146841 -0.026549 -0.032655 -0.113245 0.073288 0.372258 0.051210 -0.088185 0.044374 -0.275673 0.113691 -0.144346 0.186969 0.00000 -1.05830047e+00 -1.20631996e-01 1.42304759e+00 3.09617951e+02 -2.77673807e+00 2.12860317e+02 -3.12188690e+01 7.74982404e+00 1.92747244e+02 -11.8038 -7.9766 -0.0005 0.0002 0.0006 5.8951 25.5170 31.3339 47.3500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4399 31.3295 47.2424 57.5520 67.1308 91.1203 130.2074 140.9751 149.3378 162.6030 174.6968 175.1990 198.5135 209.5768 212.4611 231.4105 238.5056 252.5956 257.1027 262.0750 279.4584 300.0758 311.0949 315.6631 337.8850 344.5499 350.6753 366.2956 381.9526 388.1802 398.5553 403.9709 430.9784 434.7773 444.2474 468.0402 478.0405 498.8949 500.1884 509.3845 528.4581 540.1910 578.9804 594.5182 631.0750 639.7388 667.8944 692.5783 706.4690 732.4409 753.5611 758.2226 792.2788 807.6588 817.4826 829.9211 856.6686 877.2739 882.1104 910.6094 918.0135 920.0025 932.9010 939.3394 945.0017 957.1038 969.1636 987.3784 992.3825 996.9061 1009.7047 1013.6628 1020.6828 1035.3906 1040.3597 1054.2587 1062.5025 1075.8024 1095.9508 1100.9085 1109.0444 1116.3115 1137.3380 1143.4781 1153.9291 1157.7813 1174.0173 1181.1365 1191.0087 1194.1796 1202.5706 1228.3168 1232.3756 1245.2030 1257.5090 1265.9558 1269.5386 1276.3885 1287.2409 1293.0524 1294.3742 1295.9256 1302.8517 1303.9983 1328.1666 1332.8497 1336.3333 1345.9237 1354.0114 1359.8927 1367.4787 1376.1927 1382.8340 1383.9724 1396.7672 1410.1608 1440.6044 1452.2140 1455.8626 1466.1902 1470.2984 1475.1067 1488.6274 1493.5102 1503.1642 1561.4047 1564.9025 1616.8621 1663.7304 2927.0333 2949.0313 2954.2325 2971.3128 2982.5349 2983.7926 2989.5803 2990.3732 2997.9246 2999.1728 3000.3031 3026.7335 3045.2584 3059.9588 3063.3063 3064.4281 3067.2901 3073.3857 3090.3855 3093.6964 3100.4649 3113.3886 3150.8634 3166.2112 3440.2692 3450.8526 3586.0593 7.1622 5.6693 6.1980 8.0421 6.4212 3.9466 4.0622 4.3207 3.7801 3.5663 4.3021 3.1209 3.7738 4.8565 3.6324 3.5761 3.0787 1.4037 2.8086 2.1793 3.5373 3.1498 1.4706 2.1440 1.8630 3.4196 3.2191 3.5537 3.3815 5.8667 1.9047 2.1076 2.6178 4.5798 2.3291 3.1229 2.8420 3.8677 1.2304 3.9915 4.5747 3.2533 3.4867 2.7780 3.9713 3.7370 3.5476 3.3889 3.7012 3.7701 4.2693 3.9458 1.9987 2.9137 1.6972 2.4946 2.5433 2.8054 2.6469 2.1613 2.6891 2.3000 1.7734 2.1906 2.6993 2.2123 3.3560 2.2650 1.3436 2.0959 2.4404 4.0998 2.5230 2.2534 2.6790 2.7225 2.7301 3.0648 2.3018 2.2248 2.2382 2.0862 2.4040 1.9353 1.5433 2.1005 1.8303 1.3824 1.1654 1.6285 1.7061 1.3263 1.4139 1.4777 1.4024 1.4096 1.2602 1.5064 1.8590 1.3975 1.5647 1.3910 1.5108 1.4270 1.3604 1.5865 1.3964 1.6207 1.5229 1.6297 1.3464 1.3615 1.3833 1.7154 1.2832 1.1867 1.0743 1.0860 1.0797 1.0551 1.0934 1.0677 1.0809 1.0521 1.0530 9.2061 7.6531 8.7330 7.5700 1.0705 1.0814 1.0805 1.0812 1.0400 1.0753 1.0422 1.0715 1.0728 1.0646 1.0627 1.0621 1.0873 1.1017 1.1016 1.1012 1.0970 1.0988 1.0871 1.1031 1.1004 1.0960 1.0964 1.0920 1.0643 1.0646 1.0659 0.0027 0.0033 0.0082 0.0157 0.0170 0.0193 0.0406 0.0506 0.0497 0.0556 0.0774 0.0564 0.0876 0.1257 0.0966 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