Gaussian 09 GINC-KIMIK2070 CBGUSER 000192990 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.22169999999977 0 1 AuxInfo=1/0/N:21,17,19,16,23,14,20,11,24,13,26,18,25,8,9,7,15,22,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,18.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s2;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14844.inp" -scrdir="/scratch/" chk=000192990.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000192990 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 10 49 15 53 22 26 56 25 7 10 11 17 8 13 27 9 16 28 12 14 29 15 22 14 30 31 18 20 21 15 32 33 34 35 36 19 37 38 39 40 41 19 24 42 43 23 44 45 46 47 48 26 25 50 51 25 52 54 55 1.4407 0.9904 1.4149 0.9935 1.2088 1.4236 0.9903 1.213 1.566 1.5629 1.5365 1.5296 1.5341 1.5368 1.1225 1.5554 1.5366 1.1157 1.5649 1.5449 1.1198 1.5779 1.5342 1.5377 1.1102 1.1082 1.5303 1.5544 1.5387 1.5487 1.1023 1.1038 1.1095 1.1075 1.1101 1.5301 1.1069 1.1078 1.0945 1.1024 1.0963 1.504 1.3428 1.1124 1.1105 1.5261 1.1093 1.1071 1.0967 1.0959 1.0957 1.5198 1.5163 1.1093 1.1093 1.4762 1.0918 1.1117 1.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 10 15 26 7 7 7 10 10 11 6 6 6 8 8 13 7 7 7 9 9 16 8 8 8 12 12 14 1 1 1 6 6 15 6 6 6 14 14 30 9 9 9 18 18 20 7 7 7 15 15 32 9 9 9 11 11 34 2 2 2 10 10 13 8 8 8 19 19 37 6 6 6 39 39 40 12 12 19 16 16 16 18 18 42 12 12 12 23 23 44 12 12 12 46 46 47 3 3 10 20 20 20 25 25 50 18 18 25 5 5 23 4 4 4 22 22 54 1 2 4 6 6 6 6 6 6 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 49 53 56 10 11 17 11 17 17 8 13 27 13 27 27 9 16 28 16 28 28 12 14 29 14 29 29 6 15 22 15 22 22 14 30 31 30 31 31 18 20 21 20 21 21 15 32 33 32 33 33 11 34 35 34 35 35 10 13 36 13 36 36 19 37 38 37 38 38 39 40 41 40 41 41 19 24 24 18 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 10 26 26 25 50 51 50 51 51 25 52 52 23 24 24 22 54 55 54 55 55 110.7366 110.7081 110.3008 99.7801 108.0422 113.3486 115.0837 109.7789 110.4866 110.8788 104.1729 108.0758 119.2968 107.212 106.7165 107.7948 110.9769 109.8964 109.728 109.4474 108.9775 111.5132 111.7731 107.2469 111.4758 106.8491 107.6872 112.0009 104.3594 104.9056 103.6622 119.3652 111.7089 110.299 110.3812 110.3827 110.4073 109.4502 105.8289 109.9723 107.7592 112.0324 109.9772 107.0592 110.0471 105.1809 112.0441 112.1739 111.02 110.4427 106.0777 114.2077 109.5866 109.5759 108.7315 108.7081 105.6781 110.199 112.3857 103.4237 106.078 112.3662 112.5211 110.8894 110.1717 110.4885 109.6721 109.7865 105.7036 112.7632 111.2543 111.5823 106.5503 107.183 107.183 117.1359 122.7513 120.0027 112.6523 110.1792 109.3641 108.3463 111.0107 105.0075 113.3099 109.396 109.7526 108.8667 109.3413 105.9037 111.3053 111.6885 111.604 107.4933 107.1122 107.3938 124.3068 120.8625 114.7818 111.2497 110.67 111.198 109.7847 108.6235 105.1193 123.9618 122.2226 113.8144 121.4343 122.5714 115.9729 111.4074 104.5737 109.4149 112.3993 110.5614 108.2652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 49 49 49 53 53 53 56 56 56 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 13 13 13 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 14 14 14 29 29 29 8 8 8 12 12 12 29 29 29 1 1 1 6 6 6 22 22 22 1 1 6 6 15 15 6 6 6 30 30 30 31 31 31 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 7 7 7 32 32 32 33 33 33 8 8 8 37 37 37 38 38 38 12 12 12 24 24 24 12 12 19 19 12 12 12 44 44 44 45 45 45 3 3 3 10 10 10 20 20 50 50 51 51 18 18 52 52 1 1 1 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 10 10 10 15 15 15 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 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 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 6 15 22 10 13 36 22 54 55 8 13 27 8 13 27 8 13 27 1 15 22 1 15 22 1 15 22 14 30 31 14 30 31 14 30 31 39 40 41 39 40 41 39 40 41 9 16 28 9 16 28 9 16 28 15 32 33 15 32 33 15 32 33 12 14 29 12 14 29 12 14 29 19 37 38 19 37 38 19 37 38 18 20 21 18 20 21 18 20 21 11 34 35 11 34 35 11 34 35 2 13 36 2 13 36 2 13 36 3 26 3 26 3 26 9 34 35 9 34 35 9 34 35 19 24 19 24 19 24 23 44 45 23 44 45 23 44 45 46 47 48 46 47 48 46 47 48 2 10 36 2 10 36 2 10 36 18 42 43 18 42 43 18 42 43 16 42 43 16 42 43 25 52 25 52 25 50 51 25 50 51 25 50 51 4 54 55 4 54 55 5 24 5 24 5 24 5 23 5 23 22.2415 133.7353 -108.6672 -46.1583 71.9201 -166.467 32.3838 154.0408 -90.1744 174.8988 45.368 -67.8663 -64.5314 165.9378 52.7036 58.2565 -71.2743 175.4915 70.9498 -40.9808 -165.9793 -44.3718 -156.3024 78.6992 -169.7511 78.3183 -46.6801 57.1573 -65.121 178.2341 167.6279 45.3496 -71.2953 -67.3606 170.3611 53.7162 56.8087 176.4571 -63.8896 -53.7919 65.8566 -174.4902 178.235 -62.1166 57.5367 62.1918 -177.6268 -57.0196 -176.8431 -56.6617 63.9456 -55.571 64.6104 -174.7823 -31.9477 88.7725 -152.0396 -156.2244 -35.5042 83.6837 82.2558 -157.0239 -37.8361 -179.8965 -54.3617 63.4498 59.1379 -175.3273 -57.5159 -60.3998 65.135 -177.0535 -177.882 60.5122 -55.9167 -58.8565 179.5378 63.1089 60.9685 -60.6373 -177.0662 -51.4849 -171.359 67.4485 -177.1843 62.9416 -58.2508 65.4105 -54.4635 -175.656 51.1814 -71.0737 173.3978 176.7368 54.4817 -61.0467 -66.366 171.3789 55.8505 27.073 -94.8214 141.8364 144.4723 22.578 -100.7642 -85.7394 152.3663 29.0241 149.9703 -32.5617 23.4866 -159.0454 -97.5593 79.9087 -52.5384 70.1833 -175.2286 69.7246 -167.5537 -52.9656 -174.1697 -51.448 63.1401 46.6647 -137.1554 165.1821 -18.638 -75.2749 100.9049 166.278 44.6102 -71.1813 46.4071 -75.2607 168.9477 -71.2981 167.034 51.2425 -173.9369 -53.7825 66.4507 -53.2987 66.8556 -172.9112 66.1993 -173.6463 -53.4131 -114.8172 5.6692 128.914 123.7916 -115.722 7.5228 6.4137 126.9002 -109.855 52.7352 -68.3793 176.6859 174.6335 53.519 -61.4157 -69.6394 169.2461 54.3114 -47.9312 74.2231 -170.967 135.7786 -102.0671 12.7428 -0.7988 179.6324 175.2753 -4.2934 -55.2749 -177.6105 65.9455 66.6889 -55.6466 -172.0907 -178.0434 59.6211 -56.823 -14.4449 -131.4398 107.4518 167.9916 50.9966 -70.1118 -146.99 34.6538 -24.1442 157.4996 90.2953 -88.061 174.3812 -7.2831 -6.0176 172.3181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 20093 LenP2D= 62818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.56D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00136 0.00157 0.00255 0.00342 0.00402 0.00452 0.00501 0.00531 0.00597 0.00709 0.00945 0.01117 0.01156 0.01419 0.01429 0.01549 0.01782 0.01992 0.02300 0.02468 0.02604 0.02723 0.02870 0.03220 0.03356 0.03548 0.03707 0.03928 0.04091 0.04154 0.04307 0.04567 0.04657 0.04702 0.04752 0.04776 0.04874 0.04987 0.05029 0.05131 0.05258 0.05324 0.05398 0.05414 0.05484 0.05504 0.05642 0.05654 0.05705 0.05823 0.05953 0.06017 0.06400 0.06797 0.07101 0.07168 0.07331 0.07418 0.07622 0.07936 0.08044 0.08097 0.08197 0.08443 0.08515 0.08558 0.08745 0.09351 0.09428 0.10113 0.10624 0.11063 0.11473 0.11585 0.11855 0.12483 0.13096 0.13599 0.13862 0.14417 0.15258 0.15511 0.15841 0.15977 0.15979 0.16000 0.16011 0.16021 0.16090 0.16209 0.16564 0.17003 0.17608 0.18509 0.18967 0.19798 0.20049 0.21417 0.22145 0.22884 0.23372 0.24385 0.24892 0.25426 0.25536 0.26226 0.26375 0.26763 0.26959 0.27421 0.27854 0.27900 0.28181 0.28670 0.28733 0.28821 0.28926 0.29199 0.29239 0.29797 0.30372 0.30860 0.31318 0.31438 0.31631 0.31867 0.32236 0.32345 0.32419 0.32539 0.32564 0.32611 0.32676 0.32689 0.32707 0.32777 0.32816 0.32877 0.32903 0.32933 0.32946 0.33017 0.33409 0.33513 0.33703 0.34080 0.34090 0.34158 0.34275 0.34534 0.34837 0.36657 0.37230 0.42691 0.43525 0.48660 0.49460 0.49578 0.54410 0.82665 0.99805 RFO step: Lambda=-3.01896852D-08. 1 2 3 0.00065218 0.00000131 0.00000000 0.00000128 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 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 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 2.80019 1.86969 2.75054 1.88272 2.38975 2.73211 1.88912 2.39841 2.96123 2.99518 2.92909 2.93407 2.91492 2.92155 2.10409 2.95402 2.91927 2.09839 2.99637 2.94083 2.10835 3.00031 2.88588 2.93767 2.10564 2.09326 2.91217 2.95097 2.95355 2.96144 2.09051 2.08382 2.08903 2.08845 2.08118 2.92309 2.09058 2.09689 2.08157 2.08523 2.08180 2.86730 2.59304 2.10006 2.08820 2.91536 2.09636 2.08969 2.08697 2.08641 2.08695 2.88679 2.88596 2.08678 2.09659 2.79029 2.07497 2.09710 2.09710 1.92554 1.86181 1.86744 1.74125 1.89431 1.96913 2.03074 1.91010 1.91440 1.97417 1.81254 1.85667 2.08465 1.85444 1.86803 1.90272 1.94027 1.90366 1.92056 1.91211 1.88429 1.98065 1.96045 1.84098 1.96361 1.83993 1.86548 1.94700 1.82985 1.88814 1.80333 2.01954 1.96683 1.93204 1.93907 1.94398 1.86747 1.90987 1.86874 1.89780 1.89621 1.94973 1.91803 1.88629 1.91569 1.83934 1.93623 1.98082 1.92510 1.90579 1.87665 1.97818 1.92204 1.91506 1.90059 1.88676 1.85695 1.93334 1.99483 1.83224 1.84371 1.90621 1.95398 1.94332 1.92358 1.90635 1.90994 1.91155 1.86752 1.96367 1.93509 1.93582 1.86351 1.88187 1.88015 2.04358 2.14139 2.09761 1.96592 1.88763 1.93169 1.89792 1.91879 1.85814 1.99048 1.89312 1.91358 1.89253 1.90278 1.86732 1.93115 1.95755 1.93711 1.87301 1.87770 1.88411 2.13406 2.07093 2.07796 1.94800 1.94569 1.93016 1.89810 1.87943 1.85904 2.16648 2.09975 2.01585 2.13232 2.12609 2.02375 1.94508 1.90716 1.94063 1.91930 1.88255 1.86747 0.49930 2.43944 -1.74115 -0.65924 1.42080 -2.71471 0.15274 2.27744 -1.94826 3.09344 0.80758 -1.16046 -1.05707 2.94026 0.97221 1.06833 -1.21753 3.09761 1.22623 -0.73068 -2.88866 -0.80602 -2.76293 1.36227 -2.98762 1.33865 -0.81933 0.98423 -1.08809 3.11337 2.92947 0.85715 -1.22458 -1.17430 3.03657 0.95484 1.11948 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0.00006 -0.00006 0.00003 0.00008 -0.00001 0.00004 -0.00005 2.80045 1.86971 2.75055 1.88273 2.38973 2.73217 1.88910 2.39836 2.96130 2.99526 2.92899 2.93402 2.91494 2.92153 2.10412 2.95403 2.91925 2.09840 2.99645 2.94082 2.10835 3.00004 2.88580 2.93764 2.10564 2.09324 2.91218 2.95100 2.95349 2.96155 2.09051 2.08382 2.08903 2.08845 2.08117 2.92310 2.09057 2.09689 2.08156 2.08523 2.08181 2.86731 2.59302 2.10005 2.08819 2.91532 2.09636 2.08969 2.08698 2.08642 2.08695 2.88683 2.88599 2.08678 2.09659 2.79034 2.07498 2.09699 2.09712 1.92539 1.86173 1.86735 1.74121 1.89432 1.96913 2.03083 1.91007 1.91437 1.97418 1.81259 1.85674 2.08464 1.85433 1.86805 1.90275 1.94027 1.90364 1.92055 1.91207 1.88432 1.98064 1.96048 1.84093 1.96368 1.83988 1.86546 1.94694 1.83014 1.88791 1.80329 2.01953 1.96691 1.93194 1.93919 1.94393 1.86758 1.90992 1.86861 1.89770 1.89623 1.94981 1.91802 1.88628 1.91570 1.83936 1.93622 1.98083 1.92500 1.90589 1.87664 1.97821 1.92204 1.91506 1.90057 1.88673 1.85698 1.93323 1.99493 1.83218 1.84373 1.90634 1.95390 1.94335 1.92360 1.90634 1.90991 1.91153 1.86753 1.96374 1.93513 1.93581 1.86347 1.88186 1.88012 2.04357 2.14139 2.09762 1.96593 1.88762 1.93167 1.89792 1.91877 1.85818 1.99052 1.89311 1.91357 1.89252 1.90276 1.86734 1.93114 1.95759 1.93716 1.87298 1.87767 1.88409 2.13397 2.07095 2.07803 1.94800 1.94570 1.93021 1.89810 1.87937 1.85904 2.16651 2.09976 2.01581 2.13237 2.12608 2.02371 1.94499 1.90705 1.94077 1.91963 1.88231 1.86745 0.49382 2.43405 -1.74640 -0.65978 1.42027 -2.71531 0.15428 2.27926 -1.94645 3.09331 0.80742 -1.16068 -1.05711 2.94019 0.97208 1.06825 -1.21763 3.09744 1.22629 -0.73091 -2.88897 -0.80599 -2.76319 1.36194 -2.98760 1.33839 -0.81967 0.98442 -1.08805 3.11351 2.92967 0.85720 -1.22442 -1.17410 3.03662 0.95500 1.11927 -3.07836 -0.99030 -0.80232 1.28324 -2.91189 -3.04991 -0.96436 1.12370 1.00808 3.12827 -1.07910 -3.13407 -1.01388 1.06193 -1.02253 1.09766 -3.10972 -0.57129 1.51213 -2.65595 -2.78990 -0.70647 1.40863 1.38863 -2.81113 -0.69602 3.12262 -0.90863 1.11721 0.99048 -3.04077 -1.01493 -1.07861 1.17333 -3.08403 -3.08996 1.07031 -0.97668 -0.98020 -3.10312 1.13308 1.10587 -1.01705 -3.06404 -0.88541 -2.97247 1.19484 -3.13572 1.06040 -1.05547 1.12063 -0.96644 -3.08230 0.90429 -1.22956 3.01520 -3.11816 1.03118 -1.00725 -1.10672 3.04261 1.00419 0.52536 -1.64367 2.53503 2.56670 0.39768 -1.70680 -1.52418 2.58998 0.48550 -2.83067 0.28718 1.25423 -1.91111 -0.81558 2.30227 -0.94292 1.20283 -3.06973 1.17246 -2.96498 -0.95436 -3.09183 -0.94608 1.06454 0.83276 -2.34608 2.90618 -0.27266 -1.28682 1.81752 2.85752 0.74679 -1.28661 0.78319 -1.32754 2.92225 -1.28898 2.88348 0.85007 -3.06377 -0.97298 1.13616 -0.97677 1.11402 -3.06003 1.11488 -3.07752 -0.96838 -2.02877 0.10107 2.17420 2.16357 -1.98979 0.08335 0.10494 2.23477 -1.97528 0.92054 -1.17747 3.07647 3.05140 0.95339 -1.07586 -1.18970 2.99547 0.96622 -0.87444 1.21763 -3.03751 2.30341 -1.88770 0.14034 -0.08329 3.11118 3.01994 -0.06877 -0.95173 -3.07819 1.14015 1.15932 -0.96714 -3.03198 -3.09668 1.06004 -1.00481 -0.10692 -2.22459 2.02786 3.05755 0.93989 -1.09085 -2.61438 0.57508 -0.46067 2.72878 1.54722 -1.54651 3.11648 -0.07279 -0.07569 3.01823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.006771 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076081e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 26 26 10 49 15 53 22 26 56 25 7 10 11 17 8 13 27 9 16 28 12 14 29 15 22 14 30 31 18 20 21 15 32 33 34 35 36 19 37 38 39 40 41 19 24 42 43 23 44 45 46 47 48 26 25 50 51 25 52 54 55 1.4818 0.9894 1.4555 0.9963 1.2646 1.4458 0.9997 1.2692 1.567 1.585 1.55 1.5526 1.5425 1.546 1.1134 1.5632 1.5448 1.1104 1.5856 1.5562 1.1157 1.5877 1.5271 1.5545 1.1143 1.1077 1.5411 1.5616 1.5629 1.5671 1.1063 1.1027 1.1055 1.1052 1.1013 1.5468 1.1063 1.1096 1.1015 1.1035 1.1016 1.5173 1.3722 1.1113 1.105 1.5427 1.1093 1.1058 1.1044 1.1041 1.1044 1.5276 1.5272 1.1043 1.1095 1.4766 1.098 1.1097 1.1097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 10 15 26 7 7 7 10 10 11 6 6 6 8 8 13 7 7 7 9 9 16 8 8 8 12 12 14 1 1 1 6 6 15 6 6 6 14 14 30 9 9 9 18 18 20 7 7 7 15 15 32 9 9 9 11 11 34 2 2 2 10 10 13 8 8 8 19 19 37 6 6 6 39 39 40 12 12 19 16 16 16 18 18 42 12 12 12 23 23 44 12 12 12 46 46 47 3 3 10 20 20 20 25 25 50 18 18 25 5 5 23 4 4 4 22 22 54 1 2 4 6 6 6 6 6 6 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 49 53 56 10 11 17 11 17 17 8 13 27 13 27 27 9 16 28 16 28 28 12 14 29 14 29 29 6 15 22 15 22 22 14 30 31 30 31 31 18 20 21 20 21 21 15 32 33 32 33 33 11 34 35 34 35 35 10 13 36 13 36 36 19 37 38 37 38 38 39 40 41 40 41 41 19 24 24 18 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 10 26 26 25 50 51 50 51 51 25 52 52 23 24 24 22 54 55 54 55 55 110.3252 106.6738 106.9962 99.7662 108.536 112.8231 116.3526 109.4406 109.6873 113.1117 103.8508 106.3794 119.4417 106.2518 107.0303 109.0176 111.1693 109.0716 110.0402 109.5558 107.9618 113.4831 112.3254 105.4805 112.5064 105.42 106.8844 111.5547 104.8429 108.1822 103.323 115.7113 112.6908 110.6978 111.1003 111.3818 106.9981 109.4278 107.071 108.7361 108.6446 111.7114 109.8951 108.0763 109.7609 105.3866 110.9381 113.4926 110.3001 109.194 107.5241 113.3415 110.1247 109.725 108.896 108.1036 106.3956 110.7725 114.2952 104.9794 105.6365 109.2178 111.9548 111.3441 110.2129 109.226 109.4314 109.5235 107.0012 112.5102 110.8727 110.9145 106.7715 107.8233 107.7245 117.0886 122.6928 120.1841 112.6387 108.1533 110.6776 108.7429 109.9388 106.4638 114.0462 108.4677 109.6403 108.4339 109.0211 106.9896 110.6468 112.1594 110.9884 107.3156 107.5841 107.9515 122.2726 118.6554 119.0585 111.6124 111.4797 110.59 108.7532 107.6832 106.515 124.1304 120.3067 115.4996 122.173 121.8159 115.9525 111.4447 109.2724 111.1899 109.9676 107.8619 106.9979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 49 49 49 53 53 53 56 56 56 10 10 10 11 11 11 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 11 11 11 6 6 6 13 13 13 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 16 16 16 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 14 14 14 29 29 29 8 8 8 12 12 12 29 29 29 1 1 1 6 6 6 22 22 22 1 1 6 6 15 15 6 6 6 30 30 30 31 31 31 9 9 20 20 21 21 9 9 9 18 18 18 21 21 21 9 9 9 18 18 18 20 20 20 7 7 7 32 32 32 33 33 33 8 8 8 37 37 37 38 38 38 12 12 12 24 24 24 12 12 19 19 12 12 12 44 44 44 45 45 45 3 3 3 10 10 10 20 20 50 50 51 51 18 18 52 1 1 1 2 2 2 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 10 10 10 15 15 15 26 26 26 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 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 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 6 15 22 10 13 36 22 54 55 8 13 27 8 13 27 8 13 27 1 15 22 1 15 22 1 15 22 14 30 31 14 30 31 14 30 31 39 40 41 39 40 41 39 40 41 9 16 28 9 16 28 9 16 28 15 32 33 15 32 33 15 32 33 12 14 29 12 14 29 12 14 29 19 37 38 19 37 38 19 37 38 18 20 21 18 20 21 18 20 21 11 34 35 11 34 35 11 34 35 2 13 36 2 13 36 2 13 36 3 26 3 26 3 26 9 34 35 9 34 35 9 34 35 19 24 19 24 19 24 23 44 45 23 44 45 23 44 45 46 47 48 46 47 48 46 47 48 2 10 36 2 10 36 2 10 36 18 42 43 18 42 43 18 42 43 16 42 43 16 42 43 25 52 25 52 25 50 51 25 50 51 25 50 51 4 54 55 4 54 55 5 24 5 24 5 24 5 23 5 28.6075 139.7695 -99.7605 -37.7715 81.4056 -155.5413 8.7514 130.4877 -111.6271 177.2409 46.2709 -66.4896 -60.5657 168.4643 55.7038 61.2106 -69.7594 177.4801 70.2579 -41.865 -165.5081 -46.1814 -158.3044 78.0525 -171.1782 76.6989 -46.9442 56.3924 -62.3428 178.3829 167.8463 49.1112 -70.1632 -67.2824 173.9825 54.7081 64.1417 -176.3652 -56.7267 -45.9607 73.5324 -166.8291 -174.7343 -55.2412 64.3973 57.7707 179.2486 -61.8182 -179.5613 -58.0834 60.8498 -58.5743 62.9036 -178.1632 -32.7591 86.619 -152.1932 -159.8729 -40.4949 80.6929 79.5305 -161.0915 -39.9036 178.9076 -52.0731 64.0008 56.7455 -174.2351 -58.1613 -61.8042 67.2152 -176.711 -177.0438 61.3221 -55.961 -56.1654 -177.7994 64.9175 63.3596 -58.2745 -175.5576 -50.7198 -170.3029 68.4711 -179.6468 60.77 -60.456 64.2231 -55.3601 -176.5861 51.8135 -70.4477 172.7609 -178.6603 59.0786 -57.7129 -63.4119 174.327 57.5355 30.0691 -94.2028 145.2185 147.0275 22.7556 -97.8231 -87.3632 148.3649 27.7862 -162.1988 16.446 71.8328 -109.5223 -46.7579 131.887 -54.0161 68.9258 -175.8736 67.1767 -169.8814 -54.6809 -177.145 -54.2031 60.9975 47.7042 -134.4306 166.5048 -15.63 -73.7368 104.1284 163.7348 42.7992 -73.706 44.8779 -76.0577 167.4371 -73.8492 165.2152 48.71 -175.5369 -55.7423 65.1003 -55.9561 63.8384 -175.319 63.8867 -176.3187 -55.4761 -116.2089 5.825 124.5995 123.9903 -113.9758 4.7987 6.0391 128.073 -113.1525 52.7479 -67.4592 176.2749 174.8352 54.6282 -61.6378 -68.1608 171.6321 55.3662 -50.0987 69.7681 -174.0351 131.9796 -108.1535 8.0432 -4.7672 178.2599 173.034 -3.9388 -54.529 -176.3664 65.3291 66.4254 -55.412 -173.7165 -177.4263 60.7364 -57.5681 -6.0782 -127.4107 116.2381 175.2275 53.895 -62.4562 -149.7906 32.9466 -26.3925 156.3446 88.6528 -88.61 178.5567 -4.1698 -4.3387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,11,24,13,26,18,25,8,9,7,15,22,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,18.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s2;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5458996 0.0975093 0.0911365 -9.99791 -9.97774 -9.97653 -9.96557 -9.94190 -9.93398 -9.93344 -9.93179 -9.91982 -9.91972 -9.91579 -9.91454 -9.91254 -9.91103 -9.90750 -9.90712 -9.90289 -9.90104 -9.90057 -9.89992 -9.88859 -1.00982 -0.98280 -0.96922 -0.94027 -0.92959 -0.81514 -0.79308 -0.74377 -0.74128 -0.71562 -0.69904 -0.68327 -0.67402 -0.65642 -0.63952 -0.62405 -0.61670 -0.58710 -0.57704 -0.55660 -0.55270 -0.52993 -0.51329 -0.50668 -0.50492 -0.48332 -0.47807 -0.45974 -0.45316 -0.44267 -0.43758 -0.43279 -0.42974 -0.42162 -0.41627 -0.41317 -0.40265 -0.39840 -0.39223 -0.38410 -0.38056 -0.37831 -0.36901 -0.36736 -0.36473 -0.35954 -0.35912 -0.35395 -0.34791 -0.34669 -0.34263 -0.33569 -0.33159 -0.32914 -0.32329 -0.31881 -0.31383 -0.30534 -0.30119 -0.29571 -0.29304 -0.29105 -0.28152 -0.27544 -0.27117 -0.26569 -0.25788 -0.23781 -0.22753 -0.21397 -0.20761 -0.19123 -0.08242 -0.07530 0.00553 0.01842 0.04315 0.05404 0.05643 0.06442 0.07189 0.07429 0.08226 0.08302 0.09093 0.09487 0.09842 0.10024 0.10905 0.11239 0.11412 0.11678 0.11993 0.12428 0.12724 0.12817 0.13260 0.13521 0.14111 0.14346 0.14369 0.15119 0.15641 0.16051 0.16198 0.16688 0.16782 0.17591 0.18124 0.18259 0.18858 0.19124 0.19357 0.19878 0.20465 0.20701 0.21055 0.21294 0.22184 0.22385 0.22456 0.23102 0.23957 0.24018 0.24131 0.24439 0.25809 0.26014 0.27035 0.27310 0.28062 0.28620 0.29213 0.29560 0.29885 0.30463 0.30884 0.31517 0.32464 0.33264 0.33625 0.33907 0.34337 0.34811 0.35200 0.35555 0.35704 0.36940 0.37306 0.38212 0.38865 0.39491 0.39962 0.41014 0.41310 0.41781 0.42352 0.43341 0.43845 0.44442 0.44823 0.45230 0.46391 0.47045 0.47444 0.48093 0.48398 0.49131 0.49829 0.51297 0.51562 0.52218 0.53597 0.54420 0.54658 0.54808 0.55599 0.56210 0.56929 0.57665 0.58545 0.58859 0.59482 0.60285 0.61408 0.62331 0.63060 0.63763 0.65953 0.66524 0.66913 0.68014 0.68601 0.70371 0.72004 0.72508 0.75354 0.77800 0.78974 0.79630 0.81118 0.82372 0.82753 0.84965 0.85750 0.86577 0.87155 0.88611 0.88746 0.89123 0.89588 0.90274 0.91499 0.92243 0.92575 0.94933 0.95769 0.96019 0.97645 0.97825 0.99061 0.99619 1.00273 1.01520 1.01699 1.02930 1.03450 1.04752 1.05858 1.06926 1.07327 1.09200 1.10494 1.11476 1.12123 1.12580 1.13132 1.14523 1.15895 1.16615 1.17569 1.18473 1.18892 1.20740 1.22193 1.23101 1.24293 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0.10467 0.04402 0.08600 0.10431 -0.01845 0.03243 -0.04506 0.10544 0.10809 -0.10207 0.07889 0.05714 -0.01140 -0.04166 0.02442 0.01436 -0.03444 -0.02709 -0.00882 -0.01203 0.02805 0.04411 0.01264 0.00728 -0.01684 0.00345 0.00068 -0.03078 0.20767 -0.41591 0.18545 -0.18733 -0.11237 0.00601 0.00101 0.00112 -0.00152 -0.00327 -0.00250 -0.00129 -0.00129 -0.00224 0.00298 0.00033 0.00115 0.00457 -0.00002 -0.00091 0.00006 -0.00025 -0.00232 -0.00355 -0.00265 0.00098 -0.00056 -0.01735 -0.01103 0.00284 -0.00010 0.00035 -0.00002 -0.00014 -0.00016 0.00062 0.00000 -0.00116 0.00067 0.00004 0.00015 0.00001 0.00033 0.00012 0.00001 -0.00001 0.00003 0.00025 0.00030 0.00007 0.00006 0.00013 0.00004 0.00021 0.00000 0.00003 0.00000 0.00021 0.00475 -0.00019 0.00005 0.00412 0.00346 -0.00292 -0.00315 0.00308 0.00254 0.00172 0.00863 -0.01212 0.00768 0.01066 -0.02039 -0.02172 0.00234 0.00115 0.01019 0.00781 -0.02833 0.01649 0.04119 -0.02822 -0.00886 -0.04547 0.04435 0.00475 -0.00487 -0.00242 -0.04156 -0.06555 0.00038 0.01378 0.04325 0.05288 0.01833 0.00160 0.00477 0.02609 0.01687 -0.00477 -0.01359 -0.02800 0.02400 0.00547 -0.01826 0.00474 0.00155 -0.00897 -0.00616 0.01797 -0.00405 0.00924 -0.00934 0.00593 -0.00261 -0.00043 -0.01599 0.01028 -0.00437 0.01115 -0.07330 -0.01572 -0.03576 -0.00058 -0.00446 -0.01203 -0.04831 -0.05424 -0.05599 0.00091 0.00102 -0.01565 0.08152 -0.00446 -0.12666 -0.47783 0.30809 -0.28922 -0.05201 0.32356 -0.05744 0.04562 -0.06933 0.05049 0.26402 0.47753 0.12362 0.34064 0.46244 0.05196 0.43025 0.17172 0.08342 -0.59072 0.17427 -0.19780 -0.17149 -0.36604 0.07254 0.00542 -0.52714 0.04313 0.06690 -0.21239 0.08923 0.08438 -0.36939 -0.06214 0.05417 0.02848 -0.20690 0.17699 -0.36004 -0.00568 -0.06356 -0.01311 -0.09439 0.19266 0.08645 0.12802 -0.14160 -0.00353 -0.04603 0.09032 -0.08092 0.32797 0.03986 0.08229 0.00084 0.07109 -0.09516 0.24102 0.04977 0.02687 0.25902 0.04117 0.24733 -0.01630 0.00779 0.06306 -0.25012 -0.23083 0.21396 -0.10034 0.17589 0.37189 -0.03582 0.20930 -0.17519 0.21044 0.10780 0.13102 0.03694 0.18139 0.11731 -0.05205 -0.00367 -0.13362 -0.07354 0.11030 0.12295 -0.00905 -0.20652 -0.02729 0.11439 -0.18828 0.02827 0.01027 0.11248 -0.07860 -0.02770 -0.05164 -0.06464 0.13556 0.08857 -0.06078 0.02837 0.04968 0.00441 0.03735 -0.03605 0.02605 -0.00525 -0.08443 0.08200 -0.04622 -0.01993 0.00460 -0.06306 0.08569 -0.03547 0.03593 -0.19623 0.00554 0.20934 0.11494 -0.13974 0.27533 -0.08158 -0.43738 -0.41776 0.36450 0.22323 0.40394 -0.20101 1.16957 0.62439 -0.50456 0.26227 -0.12423 -0.57842 -0.63937 -0.03472 -0.12926 0.05499 -0.15877 -0.30988 0.36661 -0.40302 -0.48221 -0.61728 -0.24890 0.07072 0.63490 0.48462 -0.09993 0.34977 0.06075 0.01775 0.19716 0.16913 0.23381 0.11136 -0.01472 0.07137 -0.31270 0.24034 -0.04703 -0.01403 -0.26769 -0.08229 0.16143 0.01529 0.01158 0.02153 -0.18206 -0.17061 -0.08824 0.08823 -0.06638 0.06296 0.03370 -0.10111 -0.08042 0.00296 -0.01328 0.00951 0.05783 0.03936 0.04825 -0.10070 0.31611 -0.07111 0.01218 0.12846 0.03981 -0.00885 0.00474 0.02362 0.03057 0.02679 -0.00598 0.00796 0.03436 -0.00558 -0.00906 -0.00253 -0.02771 0.00006 0.00791 -0.00626 -0.01106 0.00223 0.00500 0.00722 -0.00055 -0.00264 -0.02300 -0.00694 0.01067 -0.00017 -0.00571 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.8243 -0.1941 -1.7186 1.9159 -232.5459 -157.1644 -153.2311 5.6999 -9.1867 2.0091 -51.5654 23.8160 27.7494 5.6999 -9.1867 2.0091 -78.7335 6.3189 54.2748 71.4801 -28.9767 -122.3941 -12.7379 -7.7679 14.6203 5.0842 -16343.9338 -1913.0962 -925.2716 283.6224 -357.5332 -72.8443 -32.8081 -182.3277 -13.0285 -2499.1035 -2295.0955 -454.9308 -75.6475 -17.5130 36.7534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,11,24,13,26,18,25,8,9,7,15,22,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,18.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s2;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4887004 0.0981783 0.0908442 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= 299 302 302 302 302 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F 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= 118006 LenC2= 20078 LenP2D= 62613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.73D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 299 302 303 303 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1192.18864538709 -1192.24247961228 -0.053834225195 -1192.65148626685 -0.409006654564 -1192.69032030349 -0.038834036642 -1192.76278585613 -0.072465552639 -1192.76778733447 -0.005001478338 -1192.76825397404 -0.000466639570 -1192.76836581574 -0.000111841707 -1192.76837642638 -0.000010610636 -1192.76862123094 -0.000244804561 -1192.76863475178 -0.000013520835 -1192.76863087160 0.000003880174 -1192.76863573430 -0.000004862698 -1192.76863585940 -0.000000125096 -1192.76863586354 -0.000000004140 -1192.76863586387 -0.000000000338 -1192.76863586390 -0.000000000031 -1192.76863586 17 1.188075475530e+03 -7.930603406726e+03 2.975553630958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.24288852e-01 -7.63478674e-02 -6.76148223e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008085514 -0.005266137 0.028525579 -0.020316722 -0.020981483 0.014343652 -0.011171976 0.048379379 -0.061620081 -0.018282608 0.015845305 -0.004560662 0.073658143 -0.012090080 0.034587956 -0.005530696 -0.004142246 0.009651360 0.001860656 0.002904576 -0.002850725 -0.002438633 -0.003393949 0.007478401 -0.000292565 -0.002058024 -0.003631881 -0.000862441 0.007609624 -0.014454761 -0.006475114 0.007017110 -0.003639753 0.002752701 0.002960257 0.010584661 0.008190430 -0.003301557 -0.003503171 0.003574891 0.007895548 0.002186141 -0.001464875 -0.003318364 -0.011362866 -0.004704416 -0.004061186 -0.004775592 0.001886816 0.007157013 -0.009159659 -0.017173288 -0.001249336 -0.006593918 0.004746614 -0.011786037 -0.003793029 -0.003884840 0.004768627 -0.000391032 -0.000255355 0.002844238 -0.006443529 0.010699985 -0.047649047 0.055587823 0.001632299 0.012110888 0.000758089 0.022091371 0.000808074 0.011337066 -0.059575610 0.011163139 -0.028890524 -0.006526503 0.000988348 0.015959017 0.000556273 0.002820679 -0.005424629 -0.000598524 -0.002968541 0.004726913 -0.000321309 -0.000676216 -0.003985468 0.005505059 0.000619049 0.002702158 0.000334592 0.000334687 0.000293332 0.000836567 0.001800896 -0.002934142 -0.002857890 0.000061592 0.000050060 -0.001461571 -0.000877462 0.003053632 -0.001213343 -0.000848645 -0.000410272 0.004644674 0.003897701 0.001741891 0.000138681 0.000086319 -0.001118631 -0.000026652 0.002319837 0.001689175 -0.002445355 -0.005213745 -0.002939426 0.001191715 -0.001823608 0.001577190 0.003992502 -0.000709935 -0.001571683 -0.003305257 0.000479924 0.000194240 0.001385444 0.003887626 0.000125337 0.000074884 -0.001870391 -0.000215561 0.000576530 -0.000657153 -0.000934989 0.004530649 -0.000540157 -0.001294964 -0.001413805 -0.002887199 -0.004220158 -0.001669553 0.005414009 -0.000518868 -0.001966440 0.000042334 -0.000411481 0.000761902 -0.003792603 -0.000507175 -0.000849862 -0.001593903 -0.001026226 -0.000169100 -0.004973264 -0.000737524 0.000776349 0.005124174 -0.002793162 0.003314714 -0.006338804 -0.008182924 0.007519622 -0.005000605 0.000585374 0.001934724 0.000728723 -0.002840582 0.073658143 0.013185495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.79363679563 -1192.79365947611 -0.000022680483 -1192.79365936959 0.000000106523 -1192.79365980160 -0.000000432018 -1192.79365983134 -0.000000029737 -1192.79365985030 -0.000000018960 -1192.79365985144 -0.000000001136 -1192.79365985156 -0.000000000122 -1192.79365985157 -0.000000000014 -1192.79365985 9 1.186892470869e+03 -7.875496741286e+03 2.948430173189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801691 -18.787917 -18.759012 -18.756792 -18.746321 -10.009491 -9.991840 -9.982182 -9.964273 -9.961062 -9.948179 -9.942213 -9.940811 -9.929787 -9.926832 -9.921407 -9.921258 -9.918666 -9.917965 -9.913384 -9.913033 -9.910352 -9.908283 -9.907022 -9.905222 -9.902246 -0.989978 -0.972811 -0.938229 -0.928036 -0.926360 -0.813493 -0.792330 -0.744805 -0.740721 -0.715354 -0.700831 -0.686385 -0.674909 -0.659918 -0.645805 -0.629848 -0.619434 -0.589567 -0.576984 -0.555117 -0.553699 -0.533543 -0.516186 -0.508300 -0.507003 -0.487481 -0.468255 -0.459953 -0.456864 -0.445195 -0.437167 -0.433767 -0.429104 -0.423676 -0.420825 -0.416599 -0.401316 -0.399531 -0.392816 -0.383562 -0.380149 -0.374585 -0.371674 -0.370256 -0.366981 -0.365426 -0.358893 -0.355969 -0.350004 -0.345292 -0.337589 -0.335647 -0.333949 -0.330218 -0.328970 -0.319172 -0.316306 -0.307565 -0.306064 -0.298326 -0.294745 -0.293074 -0.289721 -0.280791 -0.276178 -0.272566 -0.265392 -0.237155 -0.230805 -0.222278 -0.217433 -0.193413 -0.093825 -0.093456 -0.007812 0.009152 0.037539 0.050235 0.053900 0.059253 0.066290 0.071216 0.078035 0.078921 0.084947 0.087371 0.092976 0.097094 0.100100 0.103198 0.105668 0.111610 0.116435 0.118081 0.119505 0.123124 0.123921 0.126355 0.130816 0.134398 0.138920 0.143327 0.146757 0.155536 0.158161 0.158436 0.163979 0.166913 0.172671 0.174763 0.178034 0.180679 0.186065 0.187719 0.191997 0.197689 0.202360 0.204270 0.208466 0.213495 0.219591 0.223634 0.225413 0.228102 0.232228 0.241006 0.243304 0.252446 0.260337 0.263865 0.269805 0.275300 0.282599 0.285428 0.291060 0.297206 0.302562 0.308327 0.318418 0.321486 0.326513 0.332325 0.333793 0.337962 0.339193 0.347348 0.352700 0.361760 0.363143 0.371428 0.376817 0.383200 0.388789 0.399244 0.400668 0.405153 0.413469 0.419989 0.424506 0.430486 0.437858 0.444550 0.449906 0.454923 0.460557 0.465826 0.472110 0.482190 0.482743 0.495622 0.499436 0.508411 0.516184 0.519054 0.535062 0.536979 0.545758 0.550594 0.556191 0.564863 0.573000 0.576724 0.582453 0.597339 0.599991 0.616491 0.618912 0.632453 0.646297 0.650059 0.661114 0.671870 0.674813 0.693856 0.716254 0.729131 0.736003 0.759723 0.779288 0.797629 0.810077 0.816694 0.824459 0.827537 0.842981 0.848870 0.863359 0.872339 0.874514 0.879425 0.894505 0.908109 0.919448 0.926022 0.931321 0.939744 0.944390 0.950612 0.963156 0.972522 0.975700 0.989073 0.995695 1.006491 1.014699 1.019755 1.024114 1.035189 1.046064 1.061011 1.074435 1.081228 1.103788 1.108131 1.115536 1.118957 1.126232 1.137387 1.138069 1.148915 1.163180 1.167763 1.181292 1.193583 1.209475 1.211273 1.222971 1.243650 1.251603 1.258556 1.277061 1.305485 1.321535 1.331923 1.334341 1.380881 1.394171 1.431640 1.442508 1.465385 1.532001 1.612773 1.618196 1.633818 1.688422 1.703408 1.779592 1.820793 22.359204 22.431152 22.508893 22.536786 22.570854 22.572327 22.586548 22.593310 22.613260 22.621059 22.628732 22.647076 22.664726 22.667583 22.676041 22.686797 22.708128 22.723602 22.735983 22.751265 22.779749 41.487202 41.511729 41.542822 41.560717 41.563070 29.117216 29.116795 29.118688 29.117737 29.117260 15.953317 15.957583 15.956514 15.959238 15.957070 15.958229 15.958418 15.954861 15.956721 15.957883 15.956974 15.955828 15.956551 15.955882 15.956897 15.956814 15.952707 15.955231 15.955703 15.955782 15.955158 2.483680 2.507051 2.621471 2.618580 2.605115 1.327022 1.418002 1.456448 1.383799 1.455748 1.617660 1.569613 1.515914 1.548600 1.496329 1.486471 1.457924 1.417905 1.382512 1.516969 1.510557 1.463863 1.715230 1.156804 1.534032 1.429161 1.343426 1.137949 1.261118 1.195238 1.269447 1.496539 1.248282 1.187735 1.142236 1.163417 1.270295 1.380060 1.237272 1.225159 1.501184 1.642670 1.297200 1.493091 1.305585 1.271038 1.329484 1.322451 1.343143 1.425288 1.664327 1.517734 1.407121 1.468120 1.361717 1.425729 1.391953 1.339759 1.739364 1.388374 1.424718 1.461647 2.136654 1.996870 1.945363 1.826918 1.523664 1.549898 2.195934 2.236510 2.256307 2.330732 1.992456 1.875966 1.664910 1.641954 1.569470 1.297379 1.353892 1.153201 1.435052 1.278186 1.337953 1.092742 1.093620 1.343445 1.257452 1.335456 1.219019 1.273553 1.303206 1.294453 1.551040 1.358842 1.306617 1.285568 1.251409 1.248510 1.385738 1.919152 1.421566 1.535774 1.413166 1.388422 1.319310 1.407950 1.354704 1.329395 1.504943 1.318384 1.463141 1.414833 1.409768 1.338603 1.476978 1.471217 1.514332 1.472295 1.670144 1.477880 1.797320 1.704283 1.572494 1.548828 1.636381 1.573883 1.738053 1.819399 1.741907 1.913068 1.616816 1.526921 1.639961 1.839119 1.478736 1.535676 1.834233 1.715790 1.852538 1.896527 1.912257 1.867905 1.966104 2.033049 1.968479 1.585541 2.272691 2.124744 2.065066 2.152058 2.259247 2.223310 2.456349 2.197664 2.161319 2.296676 1.986313 2.198862 1.951219 2.152380 2.233443 2.211636 1.825131 2.088739 2.239243 2.119366 2.106327 2.158955 2.062417 2.294391 2.268869 2.225094 2.134848 2.346680 2.280139 2.071023 2.258969 2.217988 2.345915 2.040137 2.207011 2.089501 2.208584 1.976937 2.093502 2.246683 2.249651 2.111152 2.113589 2.096992 2.102958 2.368216 2.289084 2.160485 2.239246 2.254795 2.331415 2.397117 2.529232 2.592012 2.306926 2.419096 2.563834 2.461178 2.553438 2.779455 2.843425 2.699864 2.711419 2.556071 2.811250 2.835841 2.958440 2.919568 2.831823 3.033176 2.934473 2.926266 2.921616 2.914116 2.861634 2.927081 2.882134 2.951475 3.011505 2.909549 2.781586 2.960227 2.895067 2.901237 2.766577 2.756679 2.748817 2.810166 2.794470 2.751079 2.753555 2.854292 2.804423 2.877222 2.738730 2.792710 2.835377 2.928764 2.819051 2.882387 2.854122 2.793660 2.895679 2.812163 2.809189 2.844058 2.808639 2.864050 3.029071 3.022277 2.843411 2.881747 3.169379 3.266010 3.310478 3.690268 3.842280 4.302841 4.836122 5.071632 5.120803 5.097226 57.418748 57.418130 57.413879 57.410764 57.406227 57.391557 57.408011 57.404027 57.403932 57.397742 57.403499 57.403690 57.380209 57.395255 57.393445 57.378086 57.397191 57.398433 57.395491 57.393902 57.406973 105.851172 105.848249 105.841865 105.842871 105.842100 1.186892470869D+03 PT31326.900S 2017-10-18T14:12:00.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13225 0.85949 0.93280 0.92717 1.21424 1.25202 1.00336 0.42036 0.48145 0.26456 1.13225 0.85954 0.93971 0.89856 1.23904 1.23461 0.99858 0.45018 0.46224 0.20353 1.13244 0.85921 0.97211 0.84788 1.30528 1.03178 1.07347 0.42263 0.29164 0.24828 1.13229 0.85954 0.94417 0.88833 1.19425 1.17880 1.08812 0.43659 0.40361 0.31287 1.13245 0.85922 0.97376 0.83953 1.06856 1.35312 0.98297 0.22679 0.43775 0.31597 1.17434 0.81380 0.71452 0.56754 0.83402 0.87508 0.87629 -0.05910 -0.05150 -0.02802 1.17431 0.81388 0.71411 0.61100 0.87775 0.85015 0.89334 0.03866 0.02291 0.12213 1.17428 0.81389 0.71595 0.61676 0.86915 0.86664 0.89627 0.04575 0.04013 0.10224 1.17434 0.81392 0.71715 0.61562 0.85431 0.86717 0.88801 -0.00976 0.05060 0.15961 1.17442 0.81362 0.72915 0.61235 0.91288 0.91300 0.70420 -0.00271 0.03013 -0.03159 1.17427 0.81405 0.71725 0.66955 0.88033 0.90383 0.88227 0.12840 0.16598 0.16669 1.17431 0.81372 0.71516 0.61641 0.86993 0.86125 0.86277 0.01254 -0.07334 -0.09685 1.17425 0.81409 0.72081 0.64994 0.85459 0.90471 0.92350 0.08435 0.19042 0.28607 1.17424 0.81409 0.71674 0.67085 0.86006 0.89123 0.92323 0.09412 0.17225 0.22859 1.17444 0.81394 0.74091 0.56084 0.88444 0.81070 0.85370 0.16672 0.05480 0.13433 1.17426 0.81413 0.72023 0.65778 0.86617 0.89309 0.91352 0.06030 0.16440 0.23398 1.17416 0.81420 0.71848 0.74139 0.94078 0.93925 0.86255 0.22171 0.28378 0.14652 1.17447 0.81372 0.76145 0.36381 0.91781 0.89614 0.73967 -0.13659 -0.23127 0.12017 1.17421 0.81411 0.71820 0.69779 0.89144 0.89290 0.91001 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13230 0.85947 0.93533 0.93371 1.24206 1.21417 0.99338 0.44101 0.46158 0.27693 1.13234 0.85945 0.94568 0.91296 1.25113 1.19302 0.99876 0.47045 0.45257 0.21926 1.13255 0.85912 0.97404 0.88614 1.16013 1.11315 1.09106 0.37727 0.39692 0.24240 1.13234 0.85950 0.94700 0.89885 1.16415 1.21770 1.06086 0.41110 0.46459 0.28706 1.13255 0.85913 0.97713 0.86751 1.03503 1.34925 0.97535 0.25286 0.45502 0.32781 1.17440 0.81382 0.71680 0.57526 0.81927 0.87401 0.86581 -0.04024 -0.05168 -0.03018 1.17432 0.81389 0.71590 0.60968 0.86998 0.84564 0.90244 0.02460 0.01697 0.11495 1.17430 0.81390 0.71576 0.62493 0.86362 0.86270 0.89759 0.04259 0.04083 0.12380 1.17437 0.81393 0.71661 0.63169 0.84523 0.86194 0.89072 -0.01081 0.04740 0.13058 1.17450 0.81363 0.73298 0.60184 0.90258 0.90691 0.69131 0.01750 0.06332 0.00095 1.17430 0.81406 0.71729 0.67798 0.87565 0.89608 0.88169 0.14441 0.16076 0.16853 1.17436 0.81374 0.71383 0.63573 0.85807 0.85618 0.85593 0.01377 -0.07128 -0.08045 1.17427 0.81412 0.72014 0.65697 0.84786 0.90639 0.91773 0.09014 0.20285 0.26172 1.17426 0.81409 0.71677 0.67879 0.85041 0.89051 0.92419 0.08353 0.17155 0.23122 1.17448 0.81397 0.73872 0.57840 0.88389 0.77642 0.86903 0.13958 0.04924 0.13170 1.17428 0.81414 0.72058 0.65906 0.85573 0.89024 0.91594 0.05294 0.16022 0.23751 1.17419 0.81422 0.71955 0.74117 0.93472 0.92826 0.86140 0.22041 0.26435 0.14950 1.17453 0.81376 0.76071 0.40565 0.89090 0.88876 0.74518 -0.10993 -0.21018 0.10173 1.17423 0.81411 0.71864 0.70281 0.88656 0.88951 0.90938 0.16035 0.16024 0.22562 1.17428 0.81415 0.71976 0.66345 0.86426 0.89988 0.89671 0.07663 0.19638 0.18736 1.17423 0.81420 0.72068 0.73730 0.92838 0.91622 0.86405 0.25939 0.23827 0.15630 1.17465 0.81357 0.79201 0.40477 0.82796 0.76019 0.85846 0.14020 0.14757 0.01788 1.17424 0.81411 0.72202 0.66770 0.87051 0.88705 0.92988 0.09629 0.15510 0.24624 1.17438 0.81392 0.74564 0.63115 0.89697 0.91864 0.80798 0.15076 0.21404 0.22994 1.17464 0.81389 0.79257 0.35020 0.82161 0.92854 0.70910 0.05726 0.03526 0.13893 1.17433 0.81415 0.74183 0.62297 0.82813 0.87859 0.91050 0.12980 0.15568 0.11453 0.51564 0.26007 0.51788 0.24799 0.51387 0.28181 0.51706 0.31827 0.51348 0.25314 0.51464 0.24395 0.51158 0.24432 0.51664 0.25337 0.51686 0.24876 0.51751 0.19742 0.51577 0.25109 0.51330 0.26795 0.51135 0.23980 0.51071 0.25038 0.51461 0.25832 0.50947 0.26619 0.51360 0.24730 0.51351 0.26869 0.51581 0.26953 0.51130 0.25029 0.51296 0.26505 0.51225 0.26070 0.48067 0.17449 0.50848 0.24409 0.50784 0.25913 0.51093 0.23173 0.47389 0.16209 0.50848 0.27204 0.50268 0.23893 0.47044 0.16110 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.489939 -0.435614 -0.232772 -0.443154 -0.231640 0.282718 -0.088387 -0.160012 -0.101663 0.094487 -0.510753 0.230102 -0.592168 -0.535324 -0.155417 -0.480638 -0.807783 0.538893 -0.641456 -0.492876 -0.809037 0.062734 -0.563148 -0.583422 0.177987 -0.370502 0.224288 0.234131 0.204311 0.164668 0.233382 0.241416 0.244105 0.229991 0.234378 0.285070 0.233149 0.218745 0.248849 0.238908 0.227071 0.224341 0.239099 0.217801 0.214653 0.238410 0.221986 0.227057 0.344834 0.247433 0.233029 0.257336 0.364016 0.219471 0.258397 0.368460 0.00000 5.56397400e-01 3.91165935e-01 -5.48236896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4142 0.9942 -1.3935 2.2204 -239.2111 -160.4178 -154.7792 0.8154 -17.3636 0.9401 -54.4084 24.3849 30.0235 0.8154 -17.3636 0.9401 -62.3146 24.0932 50.5923 98.2790 -20.6248 -95.8506 -14.4050 1.2774 9.9990 9.1884 -16225.7033 -2170.8166 -1034.2898 189.1200 -817.6992 -113.4316 -102.2429 -295.6395 -71.6732 -2648.0796 -2358.3273 -492.0277 -125.8398 -26.5016 -4.6237 0 -1192.7936599 8.826E-9 1.119E-5 -40.4513488,18.1295938,22.321755,0.6062481,-12.9093783,0.6989111 C01 [X(C21H30O5)] 0.5563974 0.3911659 -0.5482369 @ -0.000004597 -0.000017669 0.000036372 -0.000026425 0.000027343 0.000000120 -0.000008528 -0.000002552 0.000005163 -0.000012047 0.000017444 0.000003097 -0.000012066 0.000001286 -0.000009859 0.000015359 0.000024840 -0.000003039 -0.000007382 -0.000012889 -0.000002135 -0.000002213 -0.000004374 0.000003139 -0.000004047 0.000004779 -0.000004500 -0.000027601 -0.000014398 -0.000053932 -0.000013121 -0.000016081 0.000018458 0.000002496 0.000012102 -0.000015318 0.000036562 0.000003643 0.000007369 -0.000003823 -0.000005103 -0.000003651 -0.000000794 0.000023218 -0.000005166 0.000001953 0.000003679 -0.000006526 0.000006213 -0.000003100 0.000011160 0.000005082 0.000002030 0.000000812 0.000001507 -0.000001176 -0.000009119 0.000014724 0.000002508 0.000007350 -0.000000739 0.000004006 0.000016734 0.000006776 -0.000027186 0.000004689 -0.000019074 0.000009838 0.000003825 -0.000008524 0.000004478 -0.000008024 0.000021780 0.000002920 0.000016007 0.000023259 0.000003025 0.000025399 0.000002419 -0.000001536 -0.000001564 0.000002368 0.000005914 -0.000001796 -0.000002664 -0.000004321 -0.000001898 -0.000004299 -0.000008559 -0.000001409 -0.000001693 -0.000005574 0.000004230 -0.000005314 0.000004104 -0.000008220 0.000007706 -0.000001163 -0.000011152 -0.000007036 -0.000000631 0.000004653 -0.000006791 -0.000002642 0.000007645 0.000007200 -0.000014018 -0.000004421 0.000005114 0.000003193 -0.000009178 0.000002632 -0.000001072 -0.000006068 -0.000002505 0.000013599 -0.000003884 -0.000000861 0.000001373 -0.000000296 0.000002627 0.000004672 0.000001085 0.000001203 0.000008579 -0.000004438 0.000001992 0.000006784 -0.000004931 -0.000001214 -0.000002984 0.000002905 -0.000000173 0.000000612 0.000005693 -0.000000940 0.000009615 0.000001804 0.000001164 0.000009249 -0.000001880 0.000001790 0.000003857 0.000002242 0.000012660 -0.000006810 -0.000004261 -0.000002090 0.000000520 0.000006231 0.000002562 0.000003160 0.000004862 0.000003630 0.000002763 -0.000002955 0.000015214 -0.000027091 -0.000012706 -0.000022386 -0.000007396 0.000003211 0.000000387 -0.000017484 -0.000005371 0.000002566 -0.000019326 0.000003439 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,11,24,13,26,18,25,8,9,7,15,22,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,18.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s2;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000192990 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H30O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:21,17,19,16,23,14,20,11,24,13,26,18,25,8,9,7,15,22,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,18.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s2;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16381.inp" -scrdir="/scratch/" chk=000192990-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192990 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000684 0.000113 0.106247 0.023126 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.655228e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2547.3804511970 320 744 320 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C21H30O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:21,17,19,16,23,14,20,11,24,13,26,18,25,8,9,7,15,22,12,6,10,4,5,2,3,1/CRV:9.3,12.3,13.3,18.3,23.1,25.1/rA:56OOO1OO1CCCCCCCCCCCCC3CCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s6;s9;s7;s9s11;s2s10s13;s8;s6;s12;s16s18;s12;s12;s3s10;s20;s18;s5s23s24;s4s22;s7;s8;s9;s11;s11;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s1;s23;s23;s24;s2;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4887004 0.0981783 0.0908442 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= 118006 LenC2= 20078 LenP2D= 62613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.73D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 297 297 300 300 300 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1192.22693476162 -1191.63912818292 0.587806578703 -1189.73563962257 1.903488560346 -1192.60135030589 -2.865710683315 -1192.75890013930 -0.157549833412 -1192.78754220168 -0.028642062378 -1192.79252322539 -0.004981023715 -1192.79302232424 -0.000499098850 -1192.79310605551 -0.000083731269 -1192.79311790059 -0.000011845081 -1192.79312461959 -0.000006719003 -1192.79313317503 -0.000008555432 -1192.79313518554 -0.000002010515 -1192.79353392999 -0.000398744451 -1192.79354620456 -0.000012274566 -1192.79354592129 0.000000283263 -1192.79354626254 -0.000000341246 -1192.79354628110 -0.000000018557 -1192.79354628271 -0.000000001610 -1192.79354628282 -0.000000000108 -1192.79354628290 -0.000000000088 -1192.79354628293 -0.000000000026 -1192.79354628 22 1.186893054816e+03 -7.875497892892e+03 2.948430840595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 402653184 MDV= 402442307 LenX= 402442307 LenY= 402339466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.08D+02 1.06D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.75D+02 3.29D+00. 168 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.17D-01 5.20D-02. 168 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.31D-04 7.33D-04. 85 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.22D-08 5.91D-06. 6 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 1.19D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.52D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.42D-14 Solved reduced A of dimension 765 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.688 -0.609 212.778 -17.469 3.840 189.284 469.609 -10.313 358.618 -65.259 11.255 389.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15794.100S 2017-10-18T15:18:06.000+02:00 -18.80169 -18.78790 -18.75900 -18.75681 -18.74632 -10.00949 -9.99186 -9.98217 -9.96429 -9.96105 -9.94817 -9.94219 -9.94079 -9.92976 -9.92680 -9.92140 -9.92125 -9.91864 -9.91797 -9.91337 -9.91304 -9.91034 -9.90827 -9.90702 -9.90523 -9.90224 -0.98997 -0.97281 -0.93823 -0.92803 -0.92637 -0.81349 -0.79232 -0.74481 -0.74071 -0.71535 -0.70083 -0.68638 -0.67490 -0.65992 -0.64580 -0.62984 -0.61943 -0.58956 -0.57697 -0.55511 -0.55370 -0.53354 -0.51619 -0.50830 -0.50700 -0.48748 -0.46826 -0.45995 -0.45686 -0.44519 -0.43716 -0.43376 -0.42910 -0.42367 -0.42082 -0.41660 -0.40131 -0.39953 -0.39281 -0.38356 -0.38015 -0.37458 -0.37167 -0.37025 -0.36698 -0.36542 -0.35889 -0.35597 -0.35000 -0.34529 -0.33758 -0.33565 -0.33394 -0.33021 -0.32896 -0.31917 -0.31631 -0.30756 -0.30606 -0.29832 -0.29474 -0.29307 -0.28972 -0.28079 -0.27619 -0.27257 -0.26539 -0.23715 -0.23080 -0.22228 -0.21744 -0.19341 -0.09382 -0.09345 -0.00781 0.00916 0.03753 0.05024 0.05392 0.05926 0.06630 0.07121 0.07804 0.07894 0.08495 0.08738 0.09298 0.09709 0.10011 0.10320 0.10567 0.11161 0.11643 0.11808 0.11951 0.12312 0.12392 0.12637 0.13081 0.13440 0.13893 0.14334 0.14676 0.15554 0.15818 0.15844 0.16398 0.16691 0.17268 0.17478 0.17804 0.18068 0.18607 0.18772 0.19200 0.19769 0.20235 0.20428 0.20846 0.21351 0.21960 0.22364 0.22541 0.22811 0.23224 0.24101 0.24331 0.25246 0.26034 0.26387 0.26982 0.27531 0.28261 0.28543 0.29109 0.29720 0.30258 0.30836 0.31843 0.32149 0.32651 0.33233 0.33382 0.33796 0.33920 0.34736 0.35271 0.36176 0.36315 0.37143 0.37680 0.38322 0.38879 0.39926 0.40068 0.40517 0.41346 0.41999 0.42452 0.43050 0.43786 0.44456 0.44993 0.45494 0.46060 0.46583 0.47213 0.48221 0.48278 0.49564 0.49946 0.50841 0.51619 0.51908 0.53507 0.53701 0.54577 0.55059 0.55618 0.56487 0.57303 0.57673 0.58246 0.59734 0.59998 0.61649 0.61894 0.63246 0.64633 0.65007 0.66112 0.67187 0.67482 0.69387 0.71626 0.72909 0.73598 0.75970 0.77931 0.79765 0.81008 0.81671 0.82446 0.82753 0.84297 0.84888 0.86336 0.87235 0.87453 0.87945 0.89452 0.90811 0.91945 0.92603 0.93132 0.93976 0.94439 0.95061 0.96316 0.97254 0.97570 0.98908 0.99572 1.00650 1.01471 1.01980 1.02412 1.03522 1.04607 1.06102 1.07444 1.08124 1.10379 1.10813 1.11554 1.11897 1.12624 1.13742 1.13807 1.14892 1.16319 1.16776 1.18130 1.19358 1.20948 1.21129 1.22296 1.24367 1.25158 1.25855 1.27706 1.30549 1.32154 1.33193 1.33438 1.38089 1.39417 1.43164 1.44250 1.46539 1.53200 1.61278 1.61821 1.63384 1.68843 1.70341 1.77957 1.82078 22.35921 22.43116 22.50890 22.53680 22.57085 22.57234 22.58656 22.59331 22.61327 22.62107 22.62873 22.64708 22.66473 22.66759 22.67605 22.68681 22.70814 22.72361 22.73600 22.75128 22.77977 41.48721 41.51172 41.54283 41.56072 41.56307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.489882 -0.435548 -0.232864 -0.443155 -0.231654 0.283006 -0.088314 -0.160608 -0.100769 0.093780 -0.510523 0.230251 -0.592112 -0.535728 -0.155352 -0.480455 -0.807663 0.538758 -0.641520 -0.492850 -0.809178 0.063114 -0.563054 -0.583434 0.178001 -0.370566 0.224348 0.234192 0.204149 0.164596 0.233300 0.241418 0.244092 0.230019 0.234364 0.285044 0.233110 0.218687 0.248834 0.238886 0.227063 0.224357 0.239109 0.217761 0.214659 0.238400 0.221949 0.227103 0.344814 0.247406 0.232989 0.257324 0.364032 0.219472 0.258402 0.368440 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 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 -0.145068 -0.071515 -0.232864 -0.074715 -0.231654 0.283006 0.136034 0.073584 0.103381 0.093780 -0.112627 0.230251 -0.106603 -0.071346 0.129692 -0.028658 -0.092880 0.538758 -0.178054 -0.060430 -0.121726 0.063114 -0.082660 -0.326110 0.178001 0.107309 0.00000 5.40959645e-01 -3.02599814e-01 6.15277618e-01 3.06687628e+02 -6.09246708e-01 2.12778167e+02 -1.74689141e+01 3.83978485e+00 1.89284482e+02 -15.6144 -6.3155 -0.0005 -0.0003 0.0004 4.8431 21.8946 29.1936 36.8120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5867 28.8806 36.5390 55.6417 72.4605 94.7515 120.0567 131.5659 143.9314 150.6350 158.1449 169.7210 185.8735 190.4690 207.4638 216.2544 222.4735 237.9157 263.6699 275.3102 276.6139 299.0159 315.8030 319.6378 326.5910 338.5595 360.1708 375.9325 389.2603 395.5803 405.5801 416.2401 438.7635 451.8534 462.9516 485.6006 489.6839 500.9128 509.8233 524.2022 527.5766 531.6363 559.2792 604.7897 639.0685 649.0195 673.8952 712.1458 741.1200 753.1028 776.7303 785.2357 807.8055 831.6791 837.3838 857.6553 871.5842 883.9839 899.4493 910.9134 918.3697 930.0043 940.3234 954.3853 967.0388 974.9686 993.0908 996.9606 1009.4855 1014.8987 1027.2908 1029.6959 1039.0868 1052.6007 1056.3320 1072.0306 1081.9171 1110.5553 1113.7740 1116.3303 1124.3611 1126.8983 1144.3986 1155.8583 1167.4005 1171.9818 1176.3744 1186.4840 1188.5800 1195.9139 1202.1657 1222.8854 1228.9348 1237.1544 1240.5562 1254.3238 1256.0229 1269.1162 1277.9679 1278.9208 1287.9799 1301.4447 1305.6469 1320.0356 1323.4019 1328.5096 1331.4339 1338.3105 1342.7914 1345.8325 1351.0436 1355.4922 1361.6705 1380.4127 1385.6520 1392.6591 1410.8476 1431.3282 1443.0080 1450.3101 1455.1752 1462.4698 1467.5987 1469.2791 1472.0041 1478.9948 1482.6022 1485.2039 1495.4662 1586.1608 1596.2490 1625.5571 2913.2220 2915.4574 2933.5000 2951.6691 2963.7956 2965.5324 2973.4492 2975.0988 2980.8789 2986.2234 2999.1915 2999.8637 3002.4508 3009.8896 3017.8078 3038.0702 3041.5426 3042.8348 3057.0486 3063.0118 3068.0317 3078.1783 3079.7401 3081.7134 3097.0482 3111.3152 3119.3050 3426.1773 3480.5958 3566.8117 5.7544 6.5051 5.0472 4.2591 3.6407 4.3944 3.5733 2.6266 1.7470 1.8954 2.0799 1.6329 3.5908 2.9568 1.8412 2.8352 2.4706 3.0044 2.7373 2.4662 2.4587 2.9792 4.0227 3.0540 3.7293 3.2235 3.5509 2.8132 3.0502 1.4931 3.1314 3.2832 2.8557 3.2902 2.6930 2.7461 1.3883 2.4045 2.5347 3.6863 2.8203 2.7988 2.7785 3.8496 3.3099 2.9299 3.6000 3.5854 3.7461 3.7194 2.1486 2.8751 2.1877 2.1697 2.7120 2.4950 3.1989 1.5180 1.9300 2.1786 2.0222 1.8230 1.8994 1.8863 2.3783 2.1451 2.7628 2.2497 2.6253 2.2809 2.5688 2.9138 2.0169 2.6091 3.0664 2.4758 2.4734 1.8896 1.6074 2.5285 2.0461 1.8377 1.4832 2.2979 1.6371 1.3951 1.4661 1.7749 1.8416 2.1137 1.8238 1.6609 1.3259 1.6236 1.5893 1.5736 1.6549 1.5424 1.5366 1.9967 1.3610 1.3750 1.3427 1.4049 1.4375 1.3558 1.2994 1.4569 1.9474 1.4404 1.4000 1.4544 1.5103 1.3373 1.1673 1.2000 1.1783 1.0758 1.0788 1.0914 1.0870 1.0822 1.0806 1.0883 1.0770 1.0649 1.0571 1.0564 1.0654 10.0215 8.3893 7.7827 1.0777 1.0707 1.0786 1.0666 1.0742 1.0582 1.0652 1.0689 1.0626 1.0370 1.0664 1.0639 1.0995 1.0406 1.0841 1.0961 1.0980 1.0982 1.1013 1.0957 1.0906 1.0991 1.0963 1.0991 1.0976 1.0985 1.0912 1.0642 1.0642 1.0660 0.0016 0.0032 0.0040 0.0078 0.0113 0.0232 0.0303 0.0268 0.0213 0.0253 0.0306 0.0277 0.0731 0.0632 0.0467 0.0781 0.0720 0.1002 0.1121 0.1101 0.1108 0.1569 0.2364 0.1838 0.2344 0.2177 0.2714 0.2342 0.2723 0.1377 0.3035 0.3351 0.3239 0.3958 0.3401 0.3815 0.1961 0.3555 0.3882 0.5968 0.4625 0.4661 0.5121 0.8296 0.7965 0.7271 0.9632 1.0713 1.2123 1.2429 0.7637 1.0445 0.8411 0.8842 1.1205 1.0813 1.4317 0.6989 0.9200 1.0651 1.0049 0.9290 0.9895 1.0123 1.3104 1.2014 1.6054 1.3174 1.5763 1.3842 1.5972 1.8203 1.2830 1.7032 2.0159 1.6764 1.7058 1.3731 1.1748 1.8565 1.5240 1.3749 1.1445 1.8088 1.3145 1.1290 1.1954 1.4721 1.5329 1.7811 1.5530 1.4634 1.1798 1.4642 1.4411 1.4587 1.5383 1.4637 1.4786 1.9242 1.3303 1.3722 1.3486 1.4424 1.4833 1.4099 1.3571 1.5375 2.0688 1.5372 1.5056 1.5745 1.6499 1.5014 1.3205 1.3713 1.3819 1.2985 1.3235 1.3526 1.3561 1.3638 1.3713 1.3843 1.3750 1.3724 1.3690 1.3730 1.4038 14.8552 12.5944 12.1167 5.3890 5.3622 5.4689 5.4749 5.5592 5.4829 5.5487 5.5741 5.5632 5.4486 5.6516 5.6412 5.8396 5.5543 5.8168 5.9609 5.9847 5.9909 6.0640 6.0567 6.0483 6.1358 6.1265 6.1500 6.2030 6.2651 6.2556 7.3599 7.5962 7.9905 0.5166 4.7567 1.9851 1.2310 0.5155 4.7329 6.4038 8.9460 1.7543 56.9263 35.5754 3.6235 3.2189 6.9147 1.9736 0.1471 0.3008 2.2814 1.7954 8.4451 0.3860 3.3193 4.5814 6.5066 12.6897 16.2797 7.2241 5.4410 4.6093 73.9055 19.5206 3.2972 5.9677 3.1621 12.6516 5.6209 135.1859 24.0104 19.6108 4.7907 2.6773 8.0271 1.8314 2.0545 3.7256 1.4309 14.6627 21.9854 10.0424 0.3427 6.8170 0.3537 0.8483 4.0778 10.3210 21.2794 29.0115 11.3320 17.6970 37.7587 2.4515 4.3846 19.4432 1.5120 5.3520 12.0943 40.3468 1.8297 17.2640 11.8628 41.8752 70.6148 13.2084 53.2962 35.0521 0.7587 3.3872 25.7233 12.8202 16.4040 4.2552 11.9449 29.7485 18.2112 26.5850 0.7783 5.6055 1.3987 35.5818 10.7599 0.9750 56.1002 12.3015 48.2529 2.7008 13.2487 112.9508 14.3795 10.6183 39.2079 0.4522 2.2054 14.6389 3.5764 8.5488 1.8829 5.5401 0.9232 5.1729 1.8776 5.4518 2.5719 1.7828 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