Gaussian 09 GINC-KIMIK2033 CBGUSER 000005745 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 372.2424999999997 0 1 AuxInfo=1/0/N:29,23,18,20,16,24,13,21,15,25,14,27,28,19,26,9,7,17,22,10,12,8,11,6,5,2,3,1,4/CRV:10.3,13.3,14.3,15.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:59OO1O1OO1O1CCCCCCCCCCC3CC3CCC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s8;s10;s7;s8;s11s13;s9;s2s10s14;s8;s12;s16s19;s12;s3s11;s12;s21;s19;s5s24s25;s4s22;s4s6;s28;s7;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s20;s21;s21;s23;s23;s23;s1;s24;s24;s25;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13083.inp" -scrdir="/scratch/" chk=000005745.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 24 25 25 27 27 28 29 29 29 11 51 17 22 27 28 26 28 8 9 13 30 11 14 18 10 16 31 12 17 32 15 22 19 21 23 15 33 34 17 35 36 37 38 20 39 40 41 42 43 20 25 44 45 24 46 47 27 48 49 50 26 52 53 26 54 55 56 29 57 58 59 1.4248 0.9726 1.2297 1.2301 1.4119 1.3719 1.2293 1.2235 1.548 1.5354 1.5271 1.1024 1.5493 1.5317 1.5541 1.5583 1.5338 1.0955 1.574 1.547 1.1023 1.5433 1.4986 1.5379 1.5578 1.5457 1.5414 1.095 1.0958 1.5241 1.0955 1.0935 1.0955 1.096 1.5223 1.0961 1.0978 1.0942 1.0944 1.0943 1.5104 1.3438 1.0969 1.0971 1.5209 1.0992 1.0951 1.514 1.0966 1.0944 1.0939 1.5046 1.0956 1.0945 1.4801 1.0849 1.0937 1.0935 1.4987 1.0928 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 11 27 8 8 8 9 9 13 7 7 7 11 11 14 7 7 7 10 10 16 9 9 9 12 12 17 1 1 1 8 8 15 10 10 10 19 19 21 7 7 7 15 15 33 8 8 8 17 17 35 11 11 11 13 13 37 9 9 9 20 20 39 2 2 10 8 8 8 41 41 42 12 12 20 16 16 16 19 19 44 12 12 12 24 24 46 3 3 11 12 12 12 48 48 49 21 21 21 26 26 52 19 19 26 5 5 24 4 4 4 22 22 55 4 4 6 28 28 28 57 57 58 1 4 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 18 18 18 18 18 18 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 51 28 9 13 30 13 30 30 11 14 18 14 18 18 10 16 31 16 31 31 12 17 32 17 32 32 8 15 22 15 22 22 19 21 23 21 23 23 15 33 34 33 34 34 17 35 36 35 36 36 13 37 38 37 38 38 20 39 40 39 40 40 10 14 14 41 42 43 42 43 43 20 25 25 19 44 45 44 45 45 24 46 47 46 47 47 11 27 27 48 49 50 49 50 50 26 52 53 52 53 53 26 54 54 24 25 25 22 55 56 55 56 56 6 29 29 57 58 59 58 59 59 108.2985 116.1641 113.0347 103.5215 108.6601 118.2515 106.6402 106.2926 99.5518 107.7044 113.3587 116.2752 110.6162 109.1368 109.2973 111.1641 108.8796 110.0131 109.8168 107.6414 113.1069 109.9574 106.7086 115.846 106.5122 103.8097 110.9743 109.4858 104.427 104.2545 114.781 112.991 109.1449 108.5538 112.3054 109.5096 107.6183 109.6781 104.5483 111.8379 111.4993 111.1076 110.4151 107.4773 109.648 112.6276 111.846 107.2601 107.5458 107.681 106.194 113.3941 111.6507 108.2614 109.8359 107.441 111.1341 110.2572 110.1509 108.637 109.7103 106.8444 123.7461 119.6226 116.5183 112.444 112.4925 111.4296 107.0101 106.003 107.062 116.7553 124.1359 119.0959 112.0306 109.575 108.6031 108.9485 111.332 106.1751 113.7098 109.4015 111.1436 107.9625 108.0028 106.3098 121.3026 122.4106 116.2868 111.4454 112.2902 112.0636 106.738 106.6904 107.2688 110.3366 109.1057 111.8752 108.4789 108.8285 108.1315 121.4294 121.889 116.5893 121.897 119.9093 118.0799 110.6763 109.4251 107.9568 108.5367 109.9841 110.2601 125.692 110.2557 124.0523 109.7815 109.7774 109.3948 110.6418 108.6086 108.6057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 28 28 28 27 27 9 9 9 13 13 13 30 30 30 8 8 8 13 13 13 30 30 30 8 8 8 9 9 9 30 30 30 7 7 7 14 14 14 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 11 11 11 14 14 14 7 7 7 16 16 16 31 31 31 7 7 7 10 10 10 31 31 31 9 9 9 17 17 17 32 32 32 9 9 12 12 32 32 1 1 1 8 8 8 22 22 22 1 1 8 8 15 15 10 10 21 21 23 23 10 10 10 19 19 19 23 23 23 10 10 10 19 19 19 21 21 21 7 7 7 33 33 33 34 34 34 8 8 35 35 36 36 9 9 9 39 39 39 40 40 40 12 12 12 25 25 25 12 12 20 20 12 12 12 46 46 46 47 47 47 3 3 3 11 11 11 21 21 52 52 53 53 19 19 54 54 4 4 4 6 6 6 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 28 28 28 28 28 28 11 11 11 27 27 27 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 8 15 22 22 55 56 6 29 11 14 18 11 14 18 11 14 18 10 16 31 10 16 31 10 16 31 15 33 34 15 33 34 15 33 34 1 15 22 1 15 22 1 15 22 17 35 36 17 35 36 17 35 36 41 42 43 41 42 43 41 42 43 12 17 32 12 17 32 12 17 32 20 39 40 20 39 40 20 39 40 19 21 23 19 21 23 19 21 23 2 14 2 14 2 14 13 37 38 13 37 38 13 37 38 3 27 3 27 3 27 20 25 20 25 20 25 24 46 47 24 46 47 24 46 47 48 49 50 48 49 50 48 49 50 11 37 38 11 37 38 11 37 38 2 10 2 10 2 10 19 44 45 19 44 45 19 44 45 16 44 45 16 44 45 26 54 26 54 26 52 53 26 52 53 26 52 53 4 55 56 4 55 56 5 25 5 25 5 25 5 24 5 24 57 58 59 57 58 59 -169.8615 -55.319 65.9353 -179.9953 -60.4312 59.587 -0.0025 179.9819 175.5334 -62.8022 58.0426 46.3901 168.0544 -71.1008 -66.3008 55.3635 176.2083 59.5134 -178.8592 -60.4442 -179.362 -57.7346 60.6804 -59.8238 61.8036 -179.7814 -34.2365 -154.5554 85.0741 -160.1162 79.565 -40.8055 80.165 -40.1538 -160.5243 76.9683 -40.8056 -164.9412 -38.3085 -156.0824 79.782 -163.5021 78.724 -45.4116 56.8605 -62.4896 176.07 167.4616 48.1115 -73.3288 -66.5968 174.0531 52.6128 -60.7358 60.1689 -179.5885 -171.5657 -50.661 69.5816 59.2971 -179.7983 -59.5557 178.5432 -50.2177 61.7539 56.2231 -172.5378 -60.5662 -62.0769 69.1622 -178.8662 -179.0647 60.4134 -57.2611 -57.8559 -178.3778 63.9478 61.7767 -58.7452 -176.4197 -49.4318 -168.7341 69.8251 -177.6769 63.0207 -58.4201 67.4734 -51.829 -173.2697 -133.4096 50.48 -3.6302 -179.7407 112.7471 -63.3634 -98.0198 143.219 21.6796 20.7736 -97.9877 140.4729 146.0537 27.2924 -94.247 -118.9238 61.0966 119.3502 -60.6294 -0.0222 179.9983 47.4171 -133.9068 166.1248 -15.1991 -74.709 103.9671 164.3196 43.5375 -73.5554 45.2462 -75.5359 167.3712 -72.6411 166.5768 49.4839 -171.5128 -51.8147 69.0047 -51.3666 68.3316 -170.8491 67.6919 -172.6099 -51.7906 8.2042 130.2916 -112.672 129.0095 -108.903 8.1334 -111.8352 10.2522 127.2886 129.3634 -54.3568 -108.0401 68.2397 7.5414 -176.1788 55.0724 -65.9701 178.4574 176.5464 55.5039 -60.0686 -66.9876 171.9699 56.3974 -51.3209 70.0827 -173.156 129.9331 -108.6633 8.098 -4.3448 179.2676 174.3024 -2.0852 -55.6123 -174.698 65.7002 65.9737 -53.112 -172.7137 -179.4582 61.4561 -58.1456 30.5777 -89.5193 149.779 -149.443 90.4601 -30.2416 -148.6287 35.2558 -29.1626 154.7219 88.2645 -87.851 177.7873 -6.0172 -5.6424 170.553 60.8699 -60.9626 179.9567 -119.1453 119.0222 -0.0586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 139300 LenC2= 22548 LenP2D= 69137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 7.21D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00214 0.00230 0.00261 0.00338 0.00372 0.00475 0.00516 0.00601 0.00723 0.00769 0.00792 0.00940 0.01179 0.01186 0.01362 0.01455 0.01781 0.01955 0.02209 0.02343 0.02637 0.02713 0.02893 0.03221 0.03326 0.03412 0.03523 0.03654 0.04002 0.04157 0.04263 0.04423 0.04635 0.04750 0.04800 0.04842 0.04907 0.04963 0.05025 0.05039 0.05145 0.05283 0.05326 0.05399 0.05446 0.05545 0.05580 0.05710 0.05763 0.05874 0.05952 0.06070 0.06147 0.06263 0.06355 0.06804 0.06936 0.07064 0.07330 0.07419 0.07478 0.07734 0.07790 0.08080 0.08120 0.08182 0.08492 0.08711 0.08922 0.09326 0.09400 0.09447 0.10116 0.11485 0.11632 0.11709 0.11923 0.12874 0.14006 0.14276 0.14491 0.15049 0.15560 0.15911 0.15953 0.15987 0.16002 0.16007 0.16049 0.16142 0.16258 0.16335 0.16502 0.16712 0.16874 0.18715 0.18861 0.19658 0.19843 0.21529 0.21970 0.22759 0.23190 0.23694 0.24372 0.24974 0.25068 0.25203 0.25782 0.26069 0.26367 0.26671 0.26797 0.26980 0.27310 0.27657 0.27801 0.27947 0.28738 0.28743 0.29174 0.29241 0.29282 0.29732 0.29972 0.30405 0.30927 0.31183 0.31874 0.32317 0.32825 0.33413 0.33525 0.33536 0.33774 0.33889 0.33980 0.34015 0.34056 0.34077 0.34114 0.34139 0.34161 0.34172 0.34188 0.34211 0.34230 0.34250 0.34308 0.34327 0.34335 0.34405 0.34408 0.34446 0.34503 0.34525 0.34548 0.34618 0.34892 0.35227 0.35383 0.39907 0.43346 0.48659 0.52925 0.54587 0.86845 0.90369 0.91198 0.91992 RFO step: Lambda=-7.07077292D-08. 1 2 0.00079736 0.00000093 0.00000086 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 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 2.81177 1.87146 2.38107 2.37219 2.78218 2.65440 2.39979 2.36599 2.95211 2.91067 2.92583 2.10113 2.99549 2.92792 2.93067 2.97128 2.91938 2.09610 2.98205 2.92929 2.11056 2.94702 2.90433 2.91320 2.95399 2.95573 2.95869 2.08532 2.08971 2.89995 2.09405 2.08636 2.08468 2.09334 2.92077 2.09142 2.09710 2.08684 2.08453 2.08463 2.86716 2.59275 2.09968 2.08814 2.91413 2.09749 2.08229 2.90961 2.08726 2.08793 2.08121 2.88249 2.08690 2.09663 2.79278 2.07545 2.08488 2.08264 2.84894 2.08089 2.08882 2.07870 1.89606 2.00334 1.97770 1.81454 1.84444 2.07674 1.86600 1.86969 1.72976 1.89931 1.98209 2.01571 1.92634 1.90732 1.90507 1.94047 1.91272 1.91349 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0.00002 0.00022 0.00015 -0.00011 0.00009 0.00002 0.00016 0.00008 0.00005 0.00009 0.00002 -0.00001 0.00027 0.00019 0.00017 0.00058 0.00048 0.00060 0.00055 0.00044 0.00056 0.00046 0.00036 0.00047 -0.00019 -0.00014 -0.00019 -0.00012 -0.00007 -0.00012 -0.00019 -0.00014 -0.00019 0.00012 0.00012 0.00012 0.00006 0.00007 0.00007 0.00013 0.00013 0.00013 0.00009 0.00010 0.00007 0.00011 0.00012 0.00009 0.00007 0.00008 0.00005 0.00005 0.00004 0.00009 0.00008 0.00013 0.00012 0.00035 0.00034 0.00032 -0.00002 -0.00003 -0.00005 0.00003 0.00003 0.00000 0.00005 0.00026 0.00024 0.00045 0.00018 0.00039 -0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 0.00005 0.00006 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00009 -0.00010 -0.00007 -0.00009 -0.00009 -0.00004 -0.00016 -0.00016 -0.00011 -0.00019 -0.00019 -0.00014 -0.00007 -0.00006 -0.00007 -0.00006 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00005 -0.00002 -0.00002 -0.00007 -0.00005 -0.00004 -0.00008 -0.00004 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00012 0.00031 0.00005 -0.00009 0.00010 -0.00016 0.00010 -0.00006 0.00012 -0.00004 0.00009 -0.00007 -0.00006 0.00010 -0.00009 0.00007 -0.00328 -0.00320 -0.00287 -0.00365 -0.00357 -0.00324 2.81170 1.87149 2.38107 2.37218 2.78235 2.65434 2.39981 2.36601 2.95205 2.91066 2.92585 2.10110 2.99566 2.92799 2.93066 2.97127 2.91939 2.09610 2.98209 2.92931 2.11056 2.94704 2.90425 2.91321 2.95400 2.95575 2.95863 2.08533 2.08971 2.89993 2.09402 2.08636 2.08469 2.09331 2.92077 2.09142 2.09709 2.08683 2.08453 2.08463 2.86713 2.59276 2.09968 2.08813 2.91413 2.09749 2.08229 2.90966 2.08725 2.08793 2.08120 2.88247 2.08690 2.09663 2.79275 2.07544 2.08486 2.08263 2.84893 2.08086 2.08886 2.07871 1.89602 2.00323 1.97759 1.81462 1.84446 2.07672 1.86607 1.86965 1.72976 1.89923 1.98203 2.01569 1.92647 1.90735 1.90505 1.94041 1.91272 1.91351 1.90459 1.88722 1.99854 1.93696 1.82480 2.00584 1.85727 1.81918 1.85548 1.94965 1.88352 1.80186 1.98999 1.98011 1.89478 1.89532 1.94822 1.91371 1.88398 1.92746 1.81536 1.95586 1.93643 1.95469 1.93026 1.87240 1.91673 1.89885 1.95567 1.90611 1.87662 1.90935 1.86317 1.90100 1.92723 1.95360 1.95613 1.86289 1.94744 1.91713 1.90526 1.91020 1.91211 1.87008 2.15489 2.09457 2.03365 1.92972 1.96803 1.92538 1.88691 1.86717 1.88309 2.04801 2.13943 2.09458 1.96291 1.88881 1.93096 1.89780 1.92006 1.85983 1.98523 1.89272 1.90211 1.88866 1.92155 1.86990 2.13710 2.12692 2.01915 1.92700 1.95483 1.91790 1.87208 1.89808 1.89242 1.95005 1.94427 1.92859 1.89958 1.88058 1.85729 2.16740 2.09944 2.01520 2.13783 2.12126 2.02323 1.94621 1.94047 1.82692 1.92310 1.92968 1.89487 2.13301 1.93479 2.21535 1.93743 1.89909 1.91791 1.88133 1.93149 1.89547 -2.58545 -0.63208 1.55611 -1.19295 0.96078 3.00338 -0.07327 3.05939 3.10244 -1.06883 1.05966 0.82282 2.93474 -1.21996 -1.14314 0.96878 3.09726 1.01679 3.12980 -1.06809 -3.12612 -1.01310 1.07219 -1.00808 1.10493 -3.09296 -0.58527 -2.70018 1.49048 -2.80450 1.36377 -0.72875 1.36246 -0.75246 -2.84498 1.31338 -0.74074 -2.89682 -0.71116 -2.76529 1.36181 -2.88528 1.34378 -0.81230 0.96097 -1.12440 3.04535 2.88692 0.80156 -1.31188 -1.21225 2.98557 0.87214 -1.06753 1.04716 -3.12933 -2.99186 -0.87717 1.22952 1.05644 -3.11206 -1.00537 3.10007 -0.87693 1.07456 0.97074 -3.00626 -1.05477 -1.09321 1.21297 -3.11872 -3.07801 1.08360 -0.96209 -0.96996 -3.09154 1.14596 1.10475 -1.01683 -3.06252 -0.86684 -2.94651 1.20772 -3.13967 1.06385 -1.06511 1.13981 -0.93986 -3.06881 -2.27811 0.87660 0.02435 -3.10413 2.05000 -1.07848 -1.58508 2.58570 0.54540 0.40182 -1.71059 2.53230 2.56440 0.45199 -1.58830 -2.69108 0.44824 1.53516 -1.60871 -0.52108 2.61823 0.82520 -2.36846 2.89328 -0.30038 -1.28937 1.80015 2.87291 0.77082 -1.25915 0.80517 -1.29692 2.95628 -1.26871 2.91239 0.88241 -3.07341 -0.98840 1.11612 -0.99243 1.09258 -3.08609 1.09945 -3.09873 -0.99421 0.10566 2.18421 -2.00652 2.22135 -1.98327 0.10918 -1.97430 0.10425 2.19671 2.23406 -0.92017 -1.96820 1.16076 0.10194 -3.05229 0.93105 -1.16573 3.08592 3.05664 0.95986 -1.07167 -1.18088 3.00553 0.97399 -0.88265 1.20892 -3.04359 2.30961 -1.88201 0.14867 -0.06891 3.12650 3.01927 -0.06851 -0.95779 -3.08659 1.13588 1.14658 -0.98222 -3.04294 -3.09826 1.05612 -1.00460 -0.24736 -2.41093 1.77755 2.89650 0.73293 -1.36178 -2.61899 0.56656 -0.46468 2.72087 1.54255 -1.55508 3.11854 -0.06656 -0.07452 3.02356 0.60168 -1.46588 2.74403 -2.54937 1.66626 -0.40701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000009 0.007005 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.892225e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 24 25 25 27 27 28 29 29 29 11 51 17 22 27 28 26 28 8 9 13 30 11 14 18 10 16 31 12 17 32 15 22 19 21 23 15 33 34 17 35 36 37 38 20 39 40 41 42 43 20 25 44 45 24 46 47 27 48 49 50 26 52 53 26 54 55 56 29 57 58 59 1.4879 0.9903 1.26 1.2553 1.4723 1.4046 1.2699 1.252 1.5622 1.5403 1.5483 1.1119 1.5851 1.5494 1.5508 1.5723 1.5449 1.1092 1.578 1.5501 1.1169 1.5595 1.5369 1.5416 1.5632 1.5641 1.5657 1.1035 1.1058 1.5346 1.1081 1.1041 1.1032 1.1077 1.5456 1.1067 1.1097 1.1043 1.1031 1.1031 1.5172 1.372 1.1111 1.105 1.5421 1.1099 1.1019 1.5397 1.1045 1.1049 1.1013 1.5253 1.1043 1.1095 1.4779 1.0983 1.1033 1.1021 1.5076 1.1012 1.1054 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 11 27 8 8 8 9 9 13 7 7 7 11 11 14 7 7 7 10 10 16 9 9 9 12 12 17 1 1 1 8 8 15 10 10 10 19 19 21 7 7 7 15 15 33 8 8 8 17 17 35 11 11 11 13 13 37 9 9 9 20 20 39 2 2 10 8 8 8 41 41 42 12 12 20 16 16 16 19 19 44 12 12 12 24 24 46 3 3 11 12 12 12 48 48 49 21 21 21 26 26 52 19 19 26 5 5 24 4 4 4 22 22 55 4 4 6 28 28 28 57 57 58 1 4 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 18 18 18 18 18 18 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 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 51 28 9 13 30 13 30 30 11 14 18 14 18 18 10 16 31 16 31 31 12 17 32 17 32 32 8 15 22 15 22 22 19 21 23 21 23 23 15 33 34 33 34 34 17 35 36 35 36 36 13 37 38 37 38 38 20 39 40 39 40 40 10 14 14 41 42 43 42 43 43 20 25 25 19 44 45 44 45 45 24 46 47 46 47 47 11 27 27 48 49 50 49 50 50 26 52 53 52 53 53 26 54 54 24 25 25 22 55 56 55 56 56 6 29 29 57 58 59 58 59 59 108.636 114.7828 113.314 103.9656 105.6784 118.9884 106.914 107.1251 99.1082 108.8224 113.5653 115.4915 110.3712 109.2816 109.1526 111.1806 109.5909 109.635 109.1237 108.1274 114.5053 110.9842 104.5555 114.9225 106.4136 104.2313 106.3285 111.7107 107.903 103.2378 114.017 113.4498 108.5629 108.5926 111.6222 109.6484 107.946 110.4357 104.01 112.0672 110.9455 111.9954 110.5956 107.282 109.8238 108.7975 112.0522 109.206 107.5255 109.3957 106.7512 108.9192 110.4243 111.9326 112.0788 106.7335 111.5792 109.8436 109.1642 109.4467 109.5554 107.1471 123.4642 120.012 116.5195 110.5667 112.761 110.3102 108.1148 106.9833 107.8905 117.3419 122.5798 120.0111 112.4662 108.2204 110.637 108.735 110.0114 106.5604 113.745 108.4452 108.9834 108.211 110.0968 107.1372 122.4423 121.8651 115.6924 110.41 112.0046 109.8876 107.2617 108.7523 108.4259 111.7291 111.3974 110.4999 108.8383 107.7499 106.4157 124.1836 120.2888 115.462 122.4892 121.5393 115.9219 111.5148 111.1864 104.6797 110.1859 110.5547 108.5596 122.2138 110.8517 126.9324 110.9938 108.8209 109.8902 107.7968 110.6531 108.6119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 51 28 28 28 27 27 9 9 9 13 13 13 30 30 30 8 8 8 13 13 13 30 30 30 8 8 8 9 9 9 30 30 30 7 7 7 14 14 14 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 11 11 11 14 14 14 7 7 7 16 16 16 31 31 31 7 7 7 10 10 10 31 31 31 9 9 9 17 17 17 32 32 32 9 9 12 12 32 32 1 1 1 8 8 8 22 22 22 1 1 8 8 15 15 10 10 21 21 23 23 10 10 10 19 19 19 23 23 23 10 10 10 19 19 19 21 21 21 7 7 7 33 33 33 34 34 34 8 8 35 35 36 36 9 9 9 39 39 39 40 40 40 12 12 12 25 25 25 12 12 20 20 12 12 12 46 46 46 47 47 47 3 3 3 11 11 11 21 21 52 52 53 53 19 19 54 54 4 4 4 6 6 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 28 28 28 28 28 11 11 11 27 27 27 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 8 15 22 22 55 56 6 29 11 14 18 11 14 18 11 14 18 10 16 31 10 16 31 10 16 31 15 33 34 15 33 34 15 33 34 1 15 22 1 15 22 1 15 22 17 35 36 17 35 36 17 35 36 41 42 43 41 42 43 41 42 43 12 17 32 12 17 32 12 17 32 20 39 40 20 39 40 20 39 40 19 21 23 19 21 23 19 21 23 2 14 2 14 2 14 13 37 38 13 37 38 13 37 38 3 27 3 27 3 27 20 25 20 25 20 25 24 46 47 24 46 47 24 46 47 48 49 50 48 49 50 48 49 50 11 37 38 11 37 38 11 37 38 2 10 2 10 2 10 19 44 45 19 44 45 19 44 45 16 44 45 16 44 45 26 54 26 54 26 52 53 26 52 53 26 52 53 4 55 56 4 55 56 5 25 5 25 5 25 5 24 5 24 57 58 59 57 58 -147.9179 -35.9873 89.3756 -68.3743 55.0336 172.0613 -4.184 175.3243 177.7684 -61.2244 60.7325 47.1535 168.1607 -69.8823 -65.4875 55.5197 177.4767 58.2415 179.3101 -61.2124 -179.1288 -58.0603 61.4173 -57.7743 63.2943 -177.2282 -33.54 -154.7166 85.3883 -160.6985 78.1248 -41.7702 78.0532 -43.1235 -163.0185 75.2564 -42.4478 -165.978 -40.7477 -158.452 78.0178 -165.3081 76.9876 -46.5426 55.0502 -64.428 174.4827 165.4031 45.9249 -75.1644 -69.4721 171.0496 49.9604 -61.1983 59.9701 -179.332 -171.4523 -50.2839 70.414 60.5032 -178.3284 -57.6305 177.6315 -50.2367 61.5787 55.6259 -172.2423 -60.4269 -62.6257 69.5061 -178.6784 -176.3634 62.079 -55.1305 -55.5783 -177.1358 65.6546 63.2901 -58.2674 -175.477 -49.6718 -168.8284 69.1929 -179.8963 60.9471 -61.0316 65.3023 -53.8543 -175.833 -130.5288 50.2232 1.39 -177.858 117.449 -61.799 -90.8388 148.1298 31.231 23.0233 -98.0081 145.0932 146.9272 25.8958 -91.003 -154.19 25.6671 87.9444 -92.1985 -29.8661 149.9911 47.2819 -135.7028 165.7734 -17.2113 -73.8727 103.1426 164.6049 44.1651 -72.1443 46.1319 -74.3079 169.3826 -72.6959 166.8643 50.5548 -176.0908 -56.6279 63.9509 -56.8598 62.603 -176.8181 62.9988 -177.5384 -56.9595 6.0589 125.1512 -114.9628 127.2835 -113.6242 6.2619 -113.1083 5.984 125.87 128.0062 -52.7182 -112.7656 66.5099 5.8406 -174.8839 53.3444 -66.7906 176.8103 175.1316 54.9966 -61.4025 -67.6608 172.2041 55.8051 -50.5696 69.2674 -174.3838 132.3347 -107.8282 8.5206 -3.944 179.1375 172.9942 -3.9243 -54.8777 -176.8489 65.0811 65.6938 -56.2775 -174.3475 -177.5186 60.5101 -57.5599 -14.1797 -138.1541 101.8434 165.9623 41.9878 -78.0146 -150.0624 32.4654 -26.631 155.8969 88.3764 -89.0958 178.6823 -3.8194 -4.2647 173.2336 34.6618 -83.8055 157.3856 -145.8586 95.6741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2424999999997 AuxInfo=1/0/N:29,23,18,20,16,24,13,21,15,25,14,27,28,19,26,9,7,17,22,10,12,8,11,6,5,2,3,1,4/CRV:10.3,13.3,14.3,15.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:59OO1O1OO1O1CCCCCCCCCCC3CC3CCC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s8;s10;s7;s8;s11s13;s9;s2s10s14;s8;s12;s16s19;s12;s3s11;s12;s21;s19;s5s24s25;s4s22;s4s6;s28;s7;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s20;s21;s21;s23;s23;s23;s1;s24;s24;s25;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3609275 0.0796791 0.0700115 -18.73632 -10.03750 -10.00432 -9.99850 -9.98014 -9.96984 -9.96960 -9.94187 -9.93349 -9.92774 -9.92616 -9.92109 -9.91398 -9.90980 -9.90752 -9.90750 -9.90702 -9.90690 -9.90585 -9.90459 -9.89812 -9.89232 -9.89138 -9.88790 -1.04567 -1.00220 -0.98150 -0.98090 -0.96183 -0.95320 -0.81811 -0.79620 -0.74899 -0.73564 -0.73183 -0.71886 -0.69546 -0.68418 -0.67105 -0.66155 -0.65025 -0.63579 -0.61299 -0.58702 -0.57321 -0.56041 -0.55303 -0.53248 -0.52056 -0.51464 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -3.8648 5.0533 0.1554 6.3637 -211.0573 -180.1072 -168.5585 12.8566 19.9364 -3.7090 -24.4830 6.4671 18.0159 12.8566 19.9364 -3.7090 -465.0963 52.8779 -12.7514 44.6187 26.5533 50.8365 -32.3167 7.1699 -18.0091 2.2648 -17461.9475 -3246.2733 -868.7218 1134.6542 901.7717 -190.0871 -9.5362 15.5502 -13.1705 -3243.8424 -2726.6228 -645.4655 -233.0031 36.9284 -11.1039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2424999999997 AuxInfo=1/0/N:29,23,18,20,16,24,13,21,15,25,14,27,28,19,26,9,7,17,22,10,12,8,11,6,5,2,3,1,4/CRV:10.3,13.3,14.3,15.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:59OO1O1OO1O1CCCCCCCCCCC3CC3CCC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s8;s10;s7;s8;s11s13;s9;s2s10s14;s8;s12;s16s19;s12;s3s11;s12;s21;s19;s5s24s25;s4s22;s4s6;s28;s7;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s20;s21;s21;s23;s23;s23;s1;s24;s24;s25;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3689405 0.0837087 0.0747098 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 326 326 326 326 327 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 139300 LenC2= 22839 LenP2D= 69954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 7.25D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 331 333 333 333 333 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1343.35892671982 -1342.75456941613 0.604357303695 -1340.84024770555 1.914321710575 -1343.82241561737 -2.982167911818 -1343.97222188942 -0.149806272047 -1344.01086308592 -0.038641196504 -1344.03348775607 -0.022624670146 -1344.03517199854 -0.001684242475 -1344.03530702936 -0.000135030821 -1344.03533726160 -0.000030232243 -1344.03534578006 -0.000008518451 -1344.03535230394 -0.000006523889 -1344.03522819775 0.000124106195 -1344.03524118580 -0.000012988047 -1344.03523474960 0.000006436197 -1344.03524291782 -0.000008168217 -1344.03524323597 -0.000000318151 -1344.03524324526 -0.000000009288 -1344.03524324553 -0.000000000272 -1344.03524324564 -0.000000000107 -1344.03524324571 -0.000000000073 -1344.03524325 21 1.339324255057e+03 -9.053936865424e+03 3.411953892705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 939524096 MDV= 939273219 LenX= 939273219 LenY= 939150278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52051020e+00 1.98813612e+00 6.11452550e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016669714 -0.023937616 -0.028927902 0.007366400 -0.035881986 0.023682318 -0.030120692 0.023035182 0.017190293 -0.025868328 0.015420590 0.001180333 0.052412015 -0.012079617 -0.026917619 0.034162852 -0.027367205 0.001860161 0.008906639 0.001932996 0.005795518 0.006616936 -0.003358319 -0.006576320 -0.003307154 0.002737241 -0.010148234 0.001010899 0.001554624 0.011162816 0.000134457 0.015115900 0.020695745 -0.000632098 -0.008747899 -0.004296594 0.006301138 0.006580687 -0.002051499 0.000415350 -0.002996688 0.004174243 0.004209159 0.010039092 0.008712988 -0.005006520 0.000959495 0.003517539 0.001729687 0.023527544 -0.019056080 -0.000911044 0.004179609 -0.004911740 -0.020998291 0.014173167 0.006168980 0.004319140 -0.000342696 -0.002431003 -0.005410436 -0.001131919 0.004108448 0.002689130 -0.016041245 0.004719712 -0.000418651 -0.000797650 0.006501101 -0.004604727 0.000662044 -0.006353682 0.007571721 -0.019999421 -0.003050610 -0.024800663 0.016527107 0.017258193 0.021390367 0.001045918 -0.008732824 -0.036440234 0.005313994 -0.002102868 -0.003248065 -0.004853648 -0.000632062 -0.002575679 -0.004947655 -0.005183483 0.000451550 -0.000176865 0.008573152 0.000354456 0.002307804 -0.008139394 0.003920525 0.004249141 -0.001950605 0.002908710 0.001930870 0.005902614 -0.002726120 0.004433836 -0.008344899 -0.001670935 -0.006588199 0.002207717 -0.008405323 -0.002007780 0.000508036 -0.005606918 0.000489886 -0.004634485 -0.003444189 0.006217737 0.001417066 -0.000534149 -0.001151649 -0.007264708 0.005900646 -0.002593484 0.000155183 -0.001715911 0.006131158 0.001297754 -0.005224736 -0.004591580 0.001150642 -0.001673192 0.001535891 0.008607846 0.006839238 0.000497234 -0.001487412 -0.001857903 0.001952098 -0.006469104 -0.006954605 -0.000154120 0.003372797 0.006018767 0.000418278 -0.000051653 -0.001990940 0.006418838 0.002958860 -0.005081449 -0.004496375 -0.001645117 -0.008991826 0.008652398 -0.010341666 0.004713587 -0.005377047 -0.000286716 0.002000074 -0.001745580 0.007708436 0.005171939 0.004889021 -0.002655394 0.006829708 -0.006012881 0.006015266 0.009063799 -0.003980504 -0.001441796 -0.004705424 0.006444642 -0.002668377 -0.004848226 0.006203557 0.002420135 -0.000304174 -0.004217949 -0.000270046 0.052412015 0.010896291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1344.07007260943 -1344.07008931060 -0.000016701171 -1344.07008874886 0.000000561741 -1344.07008952560 -0.000000776739 -1344.07008957861 -0.000000053012 -1344.07008958919 -0.000000010580 -1344.07008958986 -0.000000000675 -1344.07008958986 0.000000000001 -1344.07008958992 -0.000000000061 -1344.07008959 9 1.337541515062e+03 -9.083919834429e+03 3.428585047536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 939524096 MDV= 939273219 LenX= 939273219 LenY= 939150278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817673 -18.792250 -18.781446 -18.771708 -18.761533 -18.736434 -10.040893 -10.009676 -9.995594 -9.987329 -9.975126 -9.971807 -9.938827 -9.932027 -9.931670 -9.925963 -9.923379 -9.920237 -9.914955 -9.913653 -9.912158 -9.911945 -9.911055 -9.904348 -9.901504 -9.894212 -9.893042 -9.887900 -9.886509 -1.022570 -0.979717 -0.959131 -0.958094 -0.941302 -0.927903 -0.806234 -0.786332 -0.740490 -0.724863 -0.720434 -0.709440 -0.689259 -0.677000 -0.663666 -0.653053 -0.640137 -0.623134 -0.607898 -0.581765 -0.569418 -0.556122 -0.547238 -0.520675 -0.509702 -0.498517 -0.490992 -0.482136 -0.473428 -0.459540 -0.455521 -0.449204 -0.436400 -0.432735 -0.426763 -0.424011 -0.419097 -0.416582 -0.409927 -0.405225 -0.397413 -0.389902 -0.385951 -0.382369 -0.381312 -0.376143 -0.367208 -0.364873 -0.361660 -0.359568 -0.356100 -0.351860 -0.345811 -0.345246 -0.343446 -0.339005 -0.331620 -0.328621 -0.323899 -0.323243 -0.321117 -0.316758 -0.313279 -0.310486 -0.307316 -0.301120 -0.291730 -0.290190 -0.288400 -0.282126 -0.273773 -0.272214 -0.269647 -0.265267 -0.240162 -0.228105 -0.216963 -0.200984 -0.182688 -0.092558 -0.085287 -0.072686 -0.055493 0.013458 0.019461 0.043187 0.055882 0.065251 0.068976 0.071178 0.074782 0.078588 0.090138 0.095006 0.100800 0.102438 0.103905 0.111082 0.116971 0.119301 0.121818 0.123880 0.125259 0.130217 0.131619 0.133549 0.138088 0.140646 0.142931 0.148955 0.152167 0.154914 0.156065 0.162696 0.166896 0.168400 0.169871 0.172480 0.175418 0.178537 0.182039 0.186571 0.190747 0.195294 0.198983 0.200984 0.201511 0.207567 0.211233 0.212643 0.221620 0.223621 0.226604 0.230158 0.234284 0.239937 0.246920 0.250940 0.254232 0.254998 0.259123 0.264147 0.268155 0.274730 0.279357 0.282599 0.288324 0.293685 0.304878 0.306354 0.310008 0.313234 0.320420 0.324429 0.330892 0.334828 0.344473 0.345801 0.350677 0.355653 0.364751 0.368070 0.372502 0.373279 0.375431 0.381036 0.387764 0.395745 0.400164 0.402005 0.409480 0.417713 0.425569 0.429287 0.432102 0.439620 0.445076 0.447273 0.456161 0.465283 0.470726 0.475578 0.479134 0.480972 0.485476 0.496910 0.503718 0.505700 0.511471 0.519384 0.526607 0.535353 0.543018 0.549401 0.553476 0.560555 0.564390 0.571560 0.577231 0.585615 0.587407 0.604047 0.613589 0.619407 0.627639 0.634492 0.645457 0.649693 0.657155 0.673411 0.684154 0.694410 0.704706 0.712645 0.738804 0.751389 0.764635 0.783441 0.790719 0.793655 0.823426 0.824340 0.829711 0.842713 0.844851 0.858340 0.867932 0.873116 0.885085 0.893056 0.894113 0.899791 0.909394 0.911364 0.925223 0.941730 0.947540 0.952225 0.962937 0.972984 0.989003 0.995002 1.003726 1.010724 1.014999 1.022322 1.034578 1.039210 1.047080 1.067954 1.071767 1.075251 1.079057 1.093406 1.098953 1.125522 1.128302 1.135440 1.142644 1.146915 1.155667 1.162292 1.173632 1.181793 1.202207 1.208446 1.216727 1.230827 1.246467 1.250431 1.255022 1.273250 1.285666 1.295350 1.315635 1.333217 1.343759 1.354725 1.376790 1.404384 1.439906 1.459279 1.478179 1.526078 1.594702 1.638800 1.659953 1.699889 1.710727 1.732206 1.749741 1.797345 22.357874 22.368446 22.445702 22.497902 22.540779 22.555827 22.576517 22.592883 22.601508 22.604398 22.623349 22.631762 22.641744 22.656150 22.673528 22.680162 22.683097 22.695295 22.707518 22.731047 22.746664 22.754737 22.788957 41.493410 41.522678 41.548848 41.550983 41.561206 41.570964 29.115692 29.117301 29.116256 29.116822 29.116191 29.117306 15.957935 15.953824 15.955509 15.958190 15.956420 15.956537 15.958096 15.958573 15.954756 15.955877 15.956864 15.956536 15.955911 15.954800 15.955890 15.957226 15.956751 15.953536 15.952727 15.955274 15.956613 15.954887 15.955549 2.459986 2.603904 2.561920 2.625282 2.836185 2.621567 1.371265 1.401657 1.461179 1.431523 1.600943 1.453958 1.560830 1.547656 1.521230 1.531237 1.526480 1.446612 1.447435 1.409470 1.626217 1.476648 1.359357 1.692153 1.434708 1.622610 1.598040 1.409148 1.340179 1.318573 1.214954 1.164244 1.177970 1.639569 1.200201 1.224816 1.369532 1.315655 1.238524 1.365112 1.452418 1.534299 1.942194 1.215340 1.497307 1.460353 1.281223 1.446803 1.279191 1.337122 1.342219 1.558391 1.387334 1.503964 1.413239 1.539944 1.336583 1.601399 1.435053 1.366072 1.520701 2.030526 1.508601 1.397147 1.539693 1.351479 1.795450 1.445527 1.374233 1.400050 2.227507 1.781127 2.092722 1.608078 2.427590 1.477614 2.340045 2.298798 2.327040 2.101549 1.813847 2.032095 2.249292 1.544917 1.667969 1.965586 1.608585 1.233134 1.142259 1.266011 1.087126 1.409803 1.269325 1.283240 1.390493 1.371666 1.291690 1.297968 1.563800 1.268920 1.317144 1.303028 1.098972 1.180886 1.467865 1.276321 1.168173 1.350221 1.345149 1.228867 1.388658 1.333245 1.370154 1.356606 1.294319 1.369457 1.428767 1.287390 1.519699 1.347864 1.840552 1.472302 1.462322 1.643168 1.474699 1.578197 1.554748 1.628367 1.291377 1.471601 1.581685 1.587417 1.630217 1.458420 1.747946 1.464788 1.340650 1.551442 1.431203 1.684540 1.349837 1.747981 1.900512 1.774611 1.571045 1.700564 1.643450 1.605153 1.598524 1.660723 1.796569 1.839310 1.895191 1.805088 2.036526 1.633831 1.829799 1.877679 2.078150 2.109416 2.017212 1.965734 2.314765 2.180989 2.018859 2.174542 2.231517 2.157648 2.397913 2.178588 2.112374 2.102241 1.969748 2.353325 1.866290 2.469845 2.169286 2.060699 2.079070 2.350131 2.123397 2.330197 2.049377 2.842752 2.146976 2.249544 2.511900 2.084858 2.145202 2.265065 2.394909 2.642872 2.217725 2.107154 2.181372 2.052772 2.190192 1.987967 2.110705 2.347513 2.162362 2.235054 2.087937 2.234806 2.187248 2.217389 2.398602 2.396393 2.154382 2.097503 2.206450 2.533984 2.150632 2.194898 2.571312 2.281080 2.446179 2.609624 2.456256 2.572989 2.445541 2.640129 2.407064 2.597210 2.775525 2.770789 2.684415 2.675598 2.607326 2.793429 2.747324 2.790154 2.746486 2.842865 2.864778 2.911096 2.884294 2.832225 3.014478 2.902699 2.868467 2.966368 2.882382 2.987341 2.780074 3.053924 2.846420 2.833865 2.782469 2.866837 2.845360 2.936649 2.839324 2.783479 2.727498 2.874540 2.801391 2.939035 2.728143 2.762467 2.744020 2.739214 2.752649 2.798479 2.792655 2.781112 2.907418 2.877575 2.819689 2.841208 2.865368 2.903422 2.888609 2.768059 2.897272 2.883323 2.845916 3.022349 2.865753 3.032941 2.847830 3.066576 3.343539 3.258241 3.435648 3.520304 5.125977 5.069391 5.116411 5.035470 5.222216 5.208947 57.413035 57.411923 57.417254 57.415291 57.408886 57.404729 57.397942 57.403866 57.392116 57.406868 57.400406 57.406004 57.387297 57.404870 57.379550 57.383304 57.393015 57.399506 57.394472 57.397798 57.397894 57.393688 57.406748 105.846484 105.846954 105.842252 105.842534 105.842509 105.842926 1.337541515062D+03 PT43942.400S 2017-04-14T04:05:03.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13225 0.85947 0.93794 0.92192 1.20759 1.25656 1.00970 0.40504 0.43794 0.26583 1.13247 0.85917 0.97354 0.85804 1.34907 1.06117 0.98323 0.41274 0.22872 0.30593 1.13250 0.85914 0.97832 0.85422 1.19601 1.22263 0.96379 0.31013 0.31734 0.30380 1.13230 0.85934 0.94873 0.87229 1.07019 1.12417 1.26749 0.22262 0.26043 0.45110 1.13247 0.85920 0.97374 0.84744 1.06016 1.35069 0.98265 0.23710 0.44297 0.32217 1.13249 0.85919 0.97632 0.84412 1.24621 1.13973 1.00975 0.34773 0.28981 0.37530 1.17428 0.81387 0.71609 0.61767 0.86889 0.85897 0.91185 0.02612 0.03388 0.12444 1.17433 0.81380 0.71836 0.55519 0.85265 0.87236 0.86382 0.01575 -0.03710 -0.14514 1.17427 0.81388 0.71750 0.61198 0.87725 0.84812 0.91086 0.04493 0.02733 0.12736 1.17431 0.81382 0.71672 0.66179 0.85654 0.87020 0.90448 0.03488 0.07991 0.18331 1.17436 0.81366 0.73899 0.54098 0.92026 0.90751 0.73280 0.05349 0.06618 -0.07667 1.17433 0.81374 0.71540 0.61585 0.84687 0.86986 0.86673 0.00583 -0.06669 -0.08720 1.17422 0.81415 0.72021 0.62664 0.86189 0.89695 0.92772 0.10137 0.15700 0.30724 1.17418 0.81393 0.71812 0.72442 0.88113 0.89762 0.93694 0.13987 0.10853 0.28631 1.17423 0.81410 0.72045 0.62082 0.88416 0.86048 0.94308 0.11792 0.09704 0.30569 1.17424 0.81411 0.72226 0.64275 0.86571 0.90806 0.91081 0.04894 0.19522 0.21081 1.17464 0.81360 0.78890 0.39007 0.92884 0.82501 0.69819 0.04678 0.08498 0.12331 1.17417 0.81418 0.71837 0.75285 0.93373 0.93739 0.86428 0.23157 0.24802 0.14833 1.17448 0.81375 0.75978 0.37885 0.91110 0.90100 0.73730 -0.16005 -0.18145 0.10931 1.17419 0.81409 0.71976 0.69204 0.90176 0.88325 0.92213 0.17590 0.13191 0.24249 1.17423 0.81414 0.71961 0.65353 0.88151 0.88891 0.91303 0.07321 0.17137 0.22286 1.17456 0.81354 0.79095 0.35915 0.89604 0.89579 0.69988 0.12635 0.06456 0.16104 1.17419 0.81419 0.72053 0.73456 0.93708 0.93895 0.85558 0.25013 0.26033 0.14607 1.17418 0.81409 0.72429 0.64180 0.88079 0.90525 0.93030 0.08240 0.17724 0.24388 1.17435 0.81387 0.74667 0.62623 0.91985 0.91544 0.80712 0.16591 0.21828 0.23763 1.17458 0.81385 0.79451 0.33622 0.83531 0.93572 0.71853 0.04764 0.04395 0.13107 1.17421 0.81407 0.74436 0.61624 0.73513 0.93655 0.99595 0.00668 0.10951 0.20770 1.17459 0.81403 0.81230 0.19887 0.93229 0.80410 0.72861 0.03990 0.08506 0.15396 1.17413 0.81429 0.72857 0.70312 0.86060 0.96097 0.94351 0.14435 0.21552 0.21229 0.51840 0.20821 0.52393 0.21883 0.51275 0.23512 0.52073 0.24184 0.52105 0.23173 0.50895 0.21027 0.51716 0.21415 0.51315 0.21514 0.51758 0.26242 0.52064 0.24245 0.51819 0.25417 0.51577 0.23221 0.51576 0.23372 0.51617 0.25791 0.51573 0.25207 0.51764 0.24219 0.51882 0.27116 0.51503 0.21527 0.51499 0.25149 0.51786 0.26912 0.51091 0.21449 0.49284 0.15118 0.51240 0.23972 0.51378 0.23883 0.51635 0.21306 0.51270 0.24315 0.51271 0.19694 0.50763 0.24564 0.50705 0.24042 0.50803 0.24605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.434247 -0.164099 -0.137878 -0.208658 -0.208575 -0.220660 -0.146048 0.315982 -0.153484 -0.295955 0.128443 0.245271 -0.587382 -0.681061 -0.537973 -0.492917 0.125693 -0.822889 0.555929 -0.657523 -0.512401 0.018136 -0.831598 -0.574231 -0.625360 0.168627 -0.340406 0.256285 -0.757347 0.273390 0.257234 0.252125 0.237430 0.247225 0.280786 0.268685 0.271708 0.220007 0.236904 0.227631 0.252024 0.250521 0.225920 0.232206 0.240168 0.210014 0.269691 0.233524 0.213017 0.274599 0.355976 0.247883 0.247388 0.270588 0.244156 0.290349 0.246727 0.252533 0.245915 0.00000 -18.73643 -10.04089 -10.00968 -9.99559 -9.98733 -9.97513 -9.97181 -9.93883 -9.93203 -9.93167 -9.92596 -9.92338 -9.92024 -9.91496 -9.91365 -9.91216 -9.91194 -9.91105 -9.90435 -9.90150 -9.89421 -9.89304 -9.88790 -9.88651 -1.02257 -0.97972 -0.95913 -0.95809 -0.94130 -0.92790 -0.80623 -0.78633 -0.74049 -0.72486 -0.72043 -0.70944 -0.68926 -0.67700 -0.66367 -0.65305 -0.64014 -0.62313 -0.60790 -0.58177 -0.56942 -0.55612 -0.54724 -0.52068 -0.50970 -0.49852 -0.49099 -0.48214 -0.47343 -0.45954 -0.45552 -0.44920 -0.43640 -0.43274 -0.42676 -0.42401 -0.41910 -0.41658 -0.40993 -0.40523 -0.39741 -0.38990 -0.38595 -0.38237 -0.38131 -0.37614 -0.36721 -0.36487 -0.36166 -0.35957 -0.35610 -0.35186 -0.34581 -0.34525 -0.34345 -0.33901 -0.33162 -0.32862 -0.32390 -0.32324 -0.32112 -0.31676 -0.31328 -0.31049 -0.30732 -0.30112 -0.29173 -0.29019 -0.28840 -0.28213 -0.27377 -0.27221 -0.26965 -0.26527 -0.24016 -0.22811 -0.21696 -0.20098 -0.18269 -0.09256 -0.08529 -0.07269 -0.05549 0.01346 0.01946 0.04319 0.05588 0.06525 0.06898 0.07118 0.07478 0.07859 0.09014 0.09501 0.10080 0.10244 0.10390 0.11108 0.11697 0.11930 0.12182 0.12388 0.12526 0.13022 0.13162 0.13355 0.13809 0.14065 0.14293 0.14895 0.15217 0.15491 0.15606 0.16270 0.16690 0.16840 0.16987 0.17248 0.17542 0.17854 0.18204 0.18657 0.19075 0.19529 0.19898 0.20098 0.20151 0.20757 0.21123 0.21264 0.22162 0.22362 0.22660 0.23016 0.23428 0.23994 0.24692 0.25094 0.25423 0.25500 0.25912 0.26415 0.26816 0.27473 0.27936 0.28260 0.28832 0.29369 0.30488 0.30635 0.31001 0.31323 0.32042 0.32443 0.33089 0.33483 0.34447 0.34580 0.35068 0.35565 0.36475 0.36807 0.37250 0.37328 0.37543 0.38104 0.38776 0.39574 0.40016 0.40200 0.40948 0.41771 0.42557 0.42929 0.43210 0.43962 0.44508 0.44727 0.45616 0.46528 0.47073 0.47558 0.47913 0.48097 0.48548 0.49691 0.50372 0.50570 0.51147 0.51938 0.52661 0.53535 0.54302 0.54940 0.55348 0.56056 0.56439 0.57156 0.57723 0.58562 0.58741 0.60405 0.61359 0.61941 0.62764 0.63449 0.64546 0.64969 0.65716 0.67341 0.68415 0.69441 0.70471 0.71265 0.73880 0.75139 0.76464 0.78344 0.79072 0.79366 0.82343 0.82434 0.82971 0.84271 0.84485 0.85834 0.86793 0.87312 0.88508 0.89306 0.89411 0.89979 0.90939 0.91136 0.92522 0.94173 0.94754 0.95222 0.96294 0.97298 0.98900 0.99500 1.00373 1.01072 1.01500 1.02232 1.03458 1.03921 1.04708 1.06795 1.07177 1.07525 1.07906 1.09341 1.09895 1.12552 1.12830 1.13544 1.14264 1.14691 1.15567 1.16229 1.17363 1.18179 1.20221 1.20845 1.21673 1.23083 1.24647 1.25043 1.25502 1.27325 1.28567 1.29535 1.31564 1.33322 1.34376 1.35473 1.37679 1.40438 1.43991 1.45928 1.47818 1.52608 1.59470 1.63880 1.65995 1.69989 1.71073 1.73221 1.74974 1.79734 22.35787 22.36845 22.44570 22.49790 22.54078 22.55583 22.57652 22.59288 22.60151 22.60440 22.62335 22.63176 22.64174 22.65615 22.67353 22.68016 22.68310 22.69530 22.70752 22.73105 22.74666 22.75474 22.78896 41.49341 41.52268 41.54885 41.55098 41.56121 41.57096 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 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0.24599 0.50031 0.23958 0.50446 0.24868 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.463436 -0.190863 -0.178100 -0.233311 -0.236636 -0.253620 -0.105557 0.291139 -0.168637 -0.265241 0.123317 0.206739 -0.547895 -0.656264 -0.549361 -0.471096 0.143113 -0.814692 0.543526 -0.642495 -0.486430 0.114373 -0.803461 -0.564585 -0.586461 0.178993 -0.414390 0.325825 -0.755995 0.257698 0.252679 0.231320 0.224374 0.245299 0.269008 0.273933 0.280608 0.211160 0.228169 0.217767 0.231568 0.233838 0.284787 0.225770 0.236510 0.202073 0.267442 0.226476 0.207154 0.276531 0.342631 0.246765 0.233529 0.253892 0.286375 0.257546 0.249624 0.260107 0.246864 0.00000 -2.20793576e+00 1.92684183e+00 -5.67427714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6120 4.8975 -1.4423 7.5869 -213.8752 -168.0562 -166.4200 16.7980 16.8512 -4.1952 -31.0914 14.7276 16.3638 16.7980 16.8512 -4.1952 -513.6977 13.8044 -26.0307 -23.9009 17.3266 66.9689 -31.8385 12.4744 -21.3877 14.0420 -17453.1425 -2869.8967 -1043.3324 1376.5390 227.2461 195.7899 135.6712 -94.9507 112.1370 -2780.3161 -2536.7653 -624.0317 -192.7809 -8.7114 13.6173 0 -1344.0700896 5.814E-9 2.199E-5 -23.1156902,10.9496248,12.1660654,12.4888959,12.52842,-3.1190408 C01 [X(C23H30O6)] -2.2079358 1.9268418 -0.5674277 @ 0.000049694 0.000006106 0.000012956 -0.000016245 -0.000008307 0.000003546 0.000019861 -0.000017838 -0.000016614 -0.000054416 -0.000091991 0.000100177 -0.000005283 0.000001575 0.000001696 -0.000016077 0.000024437 0.000004472 0.000009551 -0.000020025 -0.000017892 0.000011175 -0.000015154 0.000030855 -0.000008582 0.000011309 0.000004953 -0.000005643 -0.000020090 -0.000004050 -0.000023933 0.000020022 -0.000039445 -0.000003624 0.000000462 0.000000968 -0.000024174 0.000012254 0.000001051 -0.000007612 0.000005948 -0.000025805 0.000019772 -0.000009780 -0.000013737 -0.000005643 -0.000002117 -0.000004539 0.000027119 0.000027501 0.000011499 0.000005425 -0.000001611 -0.000019533 0.000007323 -0.000002213 0.000001698 -0.000007047 -0.000009666 -0.000004714 0.000007308 0.000000080 0.000005180 -0.000066227 -0.000011946 0.000033486 -0.000000073 0.000007335 -0.000002303 0.000001773 0.000005884 0.000005559 0.000000037 0.000012645 -0.000001376 0.000006359 -0.000007678 -0.000000516 0.000104346 0.000094962 -0.000034123 0.000031382 0.000007590 -0.000066974 -0.000009518 -0.000093939 -0.000003699 -0.000003029 -0.000001257 0.000003386 -0.000004054 -0.000003100 -0.000002436 -0.000000544 0.000004121 0.000001152 0.000005966 -0.000002266 -0.000007011 0.000001348 0.000006491 -0.000005483 -0.000004399 -0.000000671 0.000007365 0.000003658 -0.000010503 0.000008830 -0.000003414 0.000000918 -0.000000045 -0.000003880 -0.000003434 0.000001487 -0.000000043 0.000001393 -0.000002678 -0.000000895 -0.000000115 -0.000004154 -0.000000713 0.000004541 0.000003708 0.000003571 0.000002212 0.000000851 0.000004345 -0.000001213 0.000008994 0.000004244 0.000004654 -0.000003165 -0.000000051 0.000004771 -0.000007136 -0.000001902 -0.000002930 -0.000000318 0.000003566 0.000002717 0.000002006 0.000002315 0.000000594 0.000001104 0.000002683 0.000002608 -0.000001094 0.000003655 0.000001506 0.000002398 -0.000029468 -0.000009765 -0.000007587 0.000002214 0.000001282 -0.000000077 0.000000853 0.000002266 0.000000912 -0.000000448 -0.000000910 -0.000004199 -0.000015902 -0.000017243 0.000010697 -0.000008159 -0.000012628 0.000005641 -0.000016225 0.000043162 0.000015439 -0.000014444 0.000027947 -0.000003515 0.000022124 0.000029098 0.000012152 372.2424999999997 AuxInfo=1/0/N:29,23,18,20,16,24,13,21,15,25,14,27,28,19,26,9,7,17,22,10,12,8,11,6,5,2,3,1,4/CRV:10.3,13.3,14.3,15.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:59OO1O1OO1O1CCCCCCCCCCC3CC3CCC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s8;s10;s7;s8;s11s13;s9;s2s10s14;s8;s12;s16s19;s12;s3s11;s12;s21;s19;s5s24s25;s4s22;s4s6;s28;s7;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s20;s21;s21;s23;s23;s23;s1;s24;s24;s25;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000005745 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H30O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 372.2424999999997 0 1 AuxInfo=1/0/N:29,23,18,20,16,24,13,21,15,25,14,27,28,19,26,9,7,17,22,10,12,8,11,6,5,2,3,1,4/CRV:10.3,13.3,14.3,15.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:59OO1O1OO1O1CCCCCCCCCCC3CC3CCC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s8;s10;s7;s8;s11s13;s9;s2s10s14;s8;s12;s16s19;s12;s3s11;s12;s21;s19;s5s24s25;s4s22;s4s6;s28;s7;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s20;s21;s21;s23;s23;s23;s1;s24;s24;s25;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17078.inp" -scrdir="/scratch/" chk=000005745-Freq.chk nprocshared=8 mem=31GB #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 000005745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000556 0.000116 0.075588 0.022527 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.180358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2973.7232087148 350 816 350 108 108 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C23H30O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2424999999997 AuxInfo=1/0/N:29,23,18,20,16,24,13,21,15,25,14,27,28,19,26,9,7,17,22,10,12,8,11,6,5,2,3,1,4/CRV:10.3,13.3,14.3,15.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:59OO1O1OO1O1CCCCCCCCCCC3CC3CCC3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s1s8;s10;s7;s8;s11s13;s9;s2s10s14;s8;s12;s16s19;s12;s3s11;s12;s21;s19;s5s24s25;s4s22;s4s6;s28;s7;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s20;s20;s21;s21;s23;s23;s23;s1;s24;s24;s25;s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3689405 0.0837087 0.0747098 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 139300 LenC2= 22839 LenP2D= 69954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 7.25D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 328 329 330 332 333 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1343.41087851926 -1342.71670725633 0.694171262934 -1340.91125660657 1.805450649758 -1343.83051296021 -2.919256353646 -1344.00510025375 -0.174587293536 -1344.04891080380 -0.043810550051 -1344.06777892112 -0.018868117316 -1344.06963523824 -0.001856317119 -1344.06976751582 -0.000132277580 -1344.06983477221 -0.000067256393 -1344.06987331105 -0.000038538839 -1344.06990057957 -0.000027268519 -1344.06990514763 -0.000004568066 -1344.07010934687 -0.000204199237 -1344.07010970213 -0.000000355259 -1344.07010974398 -0.000000041854 -1344.07011042405 -0.000000680063 -1344.07011051234 -0.000000088296 -1344.07011051717 -0.000000004827 -1344.07011051736 -0.000000000191 -1344.07011051746 -0.000000000102 -1344.07011051752 -0.000000000055 -1344.07011052 22 1.337541549306e+03 -9.083919762944e+03 3.428584894406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1908559277. IVT= 391652 IEndB= 391652 NGot= 4160749568 MDV= 2273811892 LenX= 2273811892 LenY= 2273688951 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1908184950. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 4.60D+02 1.25D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 2.48D+02 3.22D+00. 177 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 4.60D-01 5.12D-02. 177 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 2.13D-04 8.30D-04. 103 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 1.60D-08 7.42D-06. 5 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 1.20D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 1.19D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 818 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.054 8.797 243.772 -14.158 -0.463 199.209 526.218 38.983 425.084 -50.305 2.630 401.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8572.700S 2017-04-14T04:23:07.000+02:00 -18.81768 -18.79226 -18.78146 -18.77170 -18.76154 -18.73643 -10.04089 -10.00968 -9.99558 -9.98734 -9.97512 -9.97180 -9.93882 -9.93201 -9.93166 -9.92596 -9.92341 -9.92025 -9.91498 -9.91365 -9.91217 -9.91195 -9.91107 -9.90433 -9.90150 -9.89421 -9.89302 -9.88790 -9.88651 -1.02257 -0.97972 -0.95914 -0.95810 -0.94130 -0.92790 -0.80624 -0.78633 -0.74050 -0.72486 -0.72043 -0.70944 -0.68926 -0.67700 -0.66367 -0.65305 -0.64014 -0.62314 -0.60790 -0.58177 -0.56942 -0.55613 -0.54724 -0.52068 -0.50970 -0.49852 -0.49100 -0.48213 -0.47343 -0.45954 -0.45553 -0.44921 -0.43640 -0.43273 -0.42677 -0.42401 -0.41909 -0.41658 -0.40993 -0.40523 -0.39741 -0.38990 -0.38596 -0.38237 -0.38132 -0.37614 -0.36721 -0.36487 -0.36166 -0.35957 -0.35610 -0.35186 -0.34581 -0.34525 -0.34345 -0.33900 -0.33162 -0.32862 -0.32390 -0.32325 -0.32112 -0.31676 -0.31328 -0.31048 -0.30732 -0.30112 -0.29173 -0.29019 -0.28840 -0.28212 -0.27377 -0.27222 -0.26966 -0.26527 -0.24016 -0.22810 -0.21697 -0.20099 -0.18268 -0.09256 -0.08529 -0.07268 -0.05548 0.01346 0.01946 0.04318 0.05587 0.06525 0.06898 0.07117 0.07480 0.07858 0.09014 0.09500 0.10080 0.10244 0.10391 0.11109 0.11697 0.11931 0.12182 0.12388 0.12526 0.13022 0.13162 0.13355 0.13809 0.14065 0.14293 0.14895 0.15217 0.15492 0.15606 0.16270 0.16690 0.16840 0.16988 0.17248 0.17542 0.17854 0.18205 0.18657 0.19075 0.19529 0.19898 0.20098 0.20151 0.20756 0.21123 0.21265 0.22163 0.22361 0.22661 0.23015 0.23428 0.23993 0.24691 0.25095 0.25423 0.25500 0.25912 0.26414 0.26816 0.27472 0.27935 0.28260 0.28832 0.29371 0.30488 0.30637 0.31002 0.31321 0.32042 0.32443 0.33091 0.33482 0.34449 0.34582 0.35067 0.35565 0.36476 0.36806 0.37248 0.37328 0.37543 0.38102 0.38776 0.39573 0.40017 0.40199 0.40948 0.41770 0.42556 0.42928 0.43210 0.43961 0.44510 0.44727 0.45619 0.46528 0.47073 0.47559 0.47914 0.48096 0.48550 0.49690 0.50372 0.50570 0.51146 0.51938 0.52663 0.53535 0.54302 0.54942 0.55349 0.56057 0.56441 0.57157 0.57724 0.58561 0.58742 0.60406 0.61360 0.61937 0.62767 0.63450 0.64545 0.64967 0.65716 0.67344 0.68415 0.69437 0.70470 0.71263 0.73878 0.75142 0.76461 0.78344 0.79070 0.79366 0.82343 0.82434 0.82975 0.84271 0.84485 0.85832 0.86794 0.87312 0.88510 0.89307 0.89411 0.89981 0.90939 0.91136 0.92522 0.94175 0.94753 0.95224 0.96294 0.97299 0.98900 0.99500 1.00373 1.01074 1.01503 1.02234 1.03460 1.03921 1.04706 1.06794 1.07178 1.07526 1.07905 1.09340 1.09894 1.12552 1.12830 1.13544 1.14265 1.14692 1.15568 1.16230 1.17363 1.18177 1.20221 1.20845 1.21673 1.23082 1.24647 1.25042 1.25502 1.27326 1.28566 1.29535 1.31563 1.33321 1.34374 1.35474 1.37679 1.40439 1.43990 1.45928 1.47817 1.52608 1.59470 1.63881 1.65998 1.69992 1.71075 1.73221 1.74973 1.79733 22.35788 22.36845 22.44570 22.49791 22.54078 22.55583 22.57652 22.59288 22.60151 22.60441 22.62335 22.63176 22.64175 22.65614 22.67352 22.68017 22.68311 22.69530 22.70751 22.73105 22.74666 22.75473 22.78897 41.49341 41.52268 41.54884 41.55098 41.56120 41.57097 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.463443 -0.190866 -0.178030 -0.233337 -0.236633 -0.253711 -0.106032 0.291521 -0.169356 -0.264827 0.122853 0.207168 -0.547817 -0.656051 -0.549354 -0.470899 0.143170 -0.814622 0.543041 -0.642345 -0.486428 0.114437 -0.803466 -0.564595 -0.586546 0.178932 -0.414221 0.325924 -0.755988 0.257930 0.252832 0.231311 0.224383 0.245300 0.268892 0.273859 0.280635 0.211177 0.228178 0.217769 0.231554 0.233837 0.284792 0.225758 0.236502 0.202045 0.267439 0.226433 0.207111 0.276499 0.342644 0.246791 0.233572 0.253893 0.286323 0.257492 0.249614 0.260098 0.246856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.120799 -0.190866 -0.178030 -0.233337 -0.236633 -0.253711 0.151898 0.291521 0.083476 -0.033516 0.122853 0.207168 -0.078135 -0.113300 -0.057542 -0.024952 0.143170 -0.064439 0.543041 -0.180086 -0.016944 0.114437 -0.093422 -0.084231 -0.332652 0.178932 0.129594 0.325924 0.000581 0.00000 2.27495462e+00 1.92409209e+00 1.81979319e-01 3.37053812e+02 8.79735124e+00 2.43772174e+02 -1.41575347e+01 -4.62773983e-01 1.99209238e+02 -4.3453 0.0006 0.0007 0.0009 9.1383 10.3313 26.4394 27.4994 42.7422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3719 27.3985 42.7097 52.4459 62.6914 66.2007 77.8498 86.2201 97.1705 108.2581 122.9922 148.6648 154.3728 174.1457 186.3647 201.0936 205.6036 214.9351 225.0295 236.2724 244.5200 261.7012 268.8318 271.3848 280.6001 283.3341 294.1324 318.0616 331.0324 347.6125 361.7469 376.0356 380.8895 404.1911 406.7683 425.8074 435.9087 446.1850 458.5641 491.2186 496.5781 520.0649 530.3290 543.0797 565.5060 570.4985 601.4754 614.4278 624.0590 637.7739 649.2171 677.3682 723.2961 740.9762 766.4144 777.9382 783.0307 789.9326 803.1147 824.0150 842.1633 866.2327 882.1937 895.8818 904.6022 912.7383 918.1009 938.4559 941.6244 950.2024 966.8871 971.6748 984.6512 999.7070 1005.9572 1013.6512 1021.2969 1025.2891 1042.2258 1043.8455 1044.2637 1054.7833 1070.2570 1092.7871 1103.1965 1112.9813 1114.0961 1119.6269 1127.7873 1147.5970 1159.9814 1170.7434 1178.8048 1179.3148 1191.6658 1202.4593 1209.9329 1212.1746 1216.3236 1226.6406 1233.0284 1242.1588 1256.9764 1264.8169 1276.2585 1279.9675 1283.2422 1288.9715 1294.0238 1307.2402 1308.1139 1323.3945 1327.8530 1330.1648 1333.1814 1343.3447 1348.0541 1352.2303 1372.8482 1383.5003 1384.9997 1409.4796 1414.9723 1444.0868 1452.6411 1452.9191 1453.8596 1457.6225 1464.4661 1468.0253 1475.3236 1478.6020 1479.3788 1483.2006 1493.8912 1498.3617 1584.9199 1615.7467 1625.6060 1627.1922 1650.6645 2907.3045 2951.5913 2955.4862 2966.2261 2972.1443 2982.2252 2982.8985 2986.8359 2989.9725 2990.2977 2995.5105 3004.1352 3008.3069 3036.0603 3036.8024 3043.7576 3059.5811 3061.8651 3071.2025 3072.5768 3076.8474 3083.5266 3084.4022 3099.7499 3101.7903 3104.4364 3111.0790 3116.1702 3142.4081 3564.3611 5.2535 6.9209 5.0483 1.4999 2.6972 3.3659 3.5613 5.5735 3.7217 6.2798 5.0439 5.8107 2.5763 1.5552 3.3020 3.1373 2.7675 3.3952 2.4980 1.4121 2.2920 1.6455 1.9899 2.8264 2.9478 2.6676 4.0148 5.6284 3.0442 4.1011 2.7715 2.7180 3.3428 3.7310 3.4112 3.4246 3.2754 3.4690 2.6935 4.1205 3.8350 3.2043 2.7687 3.5242 3.1997 3.1695 3.5809 4.1590 3.6985 3.4561 3.6571 3.5850 3.9211 3.4476 4.0726 2.1952 2.8910 2.8153 2.3395 2.2536 2.7447 2.4779 1.5455 2.9195 2.2618 2.2384 2.1538 2.1544 2.1512 1.8223 2.5284 2.0614 2.5276 2.2349 2.2118 3.3748 2.0745 1.8395 1.9409 1.6549 2.1950 2.6442 3.0931 1.9078 2.0451 1.8781 2.4745 1.7505 1.7846 2.9184 1.8126 2.0312 1.6536 1.7284 2.1169 2.3368 2.0209 1.3353 1.9215 1.3477 1.6464 1.7142 1.6560 1.4762 1.7788 1.6240 1.4453 1.5258 1.4253 1.4520 1.5068 1.4119 1.4748 1.4473 1.4560 2.0065 1.4499 1.3908 1.4591 1.2286 1.2378 1.0991 1.1785 1.0776 1.0742 1.0645 1.0561 1.0881 1.0679 1.0882 1.0627 1.0674 1.0742 1.0845 1.0596 1.0579 9.9464 9.2738 7.9186 9.5932 9.6182 1.0793 1.0804 1.0666 1.0629 1.0695 1.0695 1.0693 1.0599 1.0414 1.0639 1.0392 1.0642 1.0380 1.0982 1.0586 1.0963 1.0978 1.0950 1.1015 1.0985 1.1003 1.0932 1.0981 1.0996 1.0945 1.1031 1.0986 1.0911 1.1024 1.0663 0.0022 0.0031 0.0054 0.0024 0.0062 0.0087 0.0127 0.0244 0.0207 0.0434 0.0450 0.0757 0.0362 0.0278 0.0676 0.0747 0.0689 0.0924 0.0745 0.0464 0.0807 0.0664 0.0847 0.1226 0.1367 0.1262 0.2046 0.3355 0.1965 0.2920 0.2137 0.2264 0.2857 0.3591 0.3325 0.3658 0.3667 0.4069 0.3337 0.5858 0.5572 0.5106 0.4588 0.6124 0.6029 0.6078 0.7633 0.9251 0.8486 0.8283 0.9082 0.9691 1.2086 1.1152 1.4095 0.7827 1.0444 1.0350 0.8891 0.9016 1.1469 1.0955 0.7087 1.3806 1.0905 1.0987 1.0696 1.1179 1.1238 0.9694 1.3927 1.1467 1.4438 1.3160 1.3187 2.0430 1.2749 1.1393 1.2422 1.0624 1.4103 1.7333 2.0875 1.3423 1.4665 1.3707 1.8096 1.2929 1.3374 2.2645 1.4370 1.6403 1.3538 1.4163 1.7712 1.9907 1.7431 1.1560 1.6749 1.1948 1.4748 1.5584 1.5415 1.3914 1.7070 1.5676 1.4022 1.4936 1.4061 1.4619 1.5191 1.4569 1.5321 1.5087 1.5248 2.1333 1.5524 1.4984 1.6202 1.3856 1.3989 1.2865 1.3903 1.3240 1.3355 1.3240 1.3153 1.3621 1.3494 1.3817 1.3628 1.3749 1.3852 1.4056 1.3932 1.3993 14.7208 14.2644 12.3291 14.9656 15.4406 5.3749 5.5456 5.4895 5.5100 5.5664 5.6041 5.6054 5.5713 5.4854 5.6048 5.4940 5.6587 5.5349 5.9642 5.7518 5.9843 6.0549 6.0486 6.1212 6.1102 6.1372 6.1241 6.1553 6.2252 6.2042 6.2635 6.2647 6.2426 6.4135 7.9817 0.5150 0.6876 2.3042 1.6508 1.6501 1.7925 1.9018 2.6937 3.1271 2.0607 3.1507 2.4932 0.3157 0.3768 1.8561 0.6224 3.2431 13.0015 0.4418 0.5561 5.9303 34.5916 65.2987 8.4756 6.9612 3.1132 2.6978 9.9401 0.4649 0.8125 2.1546 2.6732 6.6755 8.4940 1.9662 8.0372 2.5776 8.2333 0.4905 7.7539 3.2702 3.6194 0.4432 6.1934 3.0940 0.4886 4.6481 5.1340 4.4526 2.4606 1.1308 15.0862 7.4848 9.6378 15.5941 7.8314 9.2953 13.8190 1.1144 1.4524 1.4511 20.8666 27.1829 37.7593 17.9963 10.1797 19.1321 5.8141 5.6058 19.6769 15.7227 7.7280 1.1457 1.1806 15.0549 69.1148 4.7854 7.6762 7.4030 10.1079 6.0972 21.5229 16.1279 6.5814 37.0230 3.0924 6.3692 14.8976 5.8664 4.8537 35.7183 14.8323 28.2582 26.0937 36.8868 149.8640 30.0894 7.6525 23.3744 48.6835 22.4094 19.3818 36.8812 41.4923 17.3960 34.1111 15.3948 1.4548 0.1085 18.0626 1.3155 4.5185 5.4786 14.9913 21.7157 5.3570 3.0553 2.4512 0.5264 27.4159 57.7279 48.1179 14.4840 23.5367 13.7944 18.7851 16.9836 18.3163 9.9780 6.2866 1.0278 20.1732 6.9309 7.4350 5.6939 5.0021 174.9271 124.8312 273.1567 41.4395 139.5711 9.8461 6.1038 13.0354 22.6681 16.1707 7.3085 31.2423 6.1205 25.1426 43.8112 21.8444 29.9410 1.0213 48.2450 8.5594 31.4425 14.0430 24.0208 4.2307 36.5715 23.7802 10.0694 18.4355 9.5048 8.1418 2.8402 5.6668 11.7487 6.2779 8.2657 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.06 -0.08 0.02 -0.06 -0.03 -0.04 0.01 0.01 0.08 0.03 0.02 0.06 0.00 0.12 0.14 0.20 0.01 -0.12 -0.02 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