Gaussian 09 GINC-KIMIK2070 CBGUSER 000207089 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 362.2723999999997 1 1 AuxInfo=1/0/N:17,14,13,26,27,28,29,22,23,24,25,10,11,12,7,8,6,5,18,19,20,21,9,16,15,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s5s7;s5s8;s4;s12;s13;s1s2;s15;s14;s16;s16;s3s18;s3s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15631.inp" -scrdir="/scratch/" chk=000207089.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207089 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 14 12 12 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 14.0030740 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 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 2 0 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 R63 1 1 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 9 15 15 20 21 6 7 8 12 9 10 11 30 9 31 32 10 33 34 11 35 36 37 38 39 40 41 13 42 43 14 44 45 17 46 47 16 18 19 48 49 50 51 20 22 21 23 24 25 26 52 27 53 28 54 29 55 28 56 29 57 58 59 1.4445 1.4078 1.1999 1.3965 1.388 1.5272 1.5358 1.5393 1.5317 1.5446 1.5381 1.5381 1.1167 1.5492 1.1172 1.1136 1.538 1.1123 1.1147 1.5389 1.1133 1.1128 1.1135 1.108 1.113 1.1102 1.1097 1.5323 1.1166 1.1162 1.5388 1.1094 1.1104 1.5241 1.1094 1.1089 1.5244 1.5034 1.5045 1.1272 1.0973 1.0965 1.0999 1.4021 1.4056 1.4032 1.4054 1.4039 1.4067 1.3931 1.0897 1.3923 1.0894 1.3918 1.0902 1.39 1.0907 1.4055 1.0901 1.4067 1.0885 1.0924 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 20 6 6 6 7 7 8 9 9 9 10 10 11 4 4 4 9 9 31 4 4 4 10 10 33 4 4 4 11 11 35 1 1 1 5 5 6 5 5 5 7 7 38 5 5 5 8 8 40 4 4 4 13 13 42 12 12 12 14 14 44 13 13 13 17 17 46 1 1 2 15 15 15 18 18 19 14 14 14 49 49 50 16 16 20 16 16 21 3 3 18 3 3 19 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 24 24 26 25 25 27 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 21 7 8 12 8 12 12 10 11 30 11 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 5 6 37 6 37 37 7 38 39 38 39 39 8 40 41 40 41 41 13 42 43 42 43 43 14 44 45 44 45 45 17 46 47 46 47 47 2 16 16 18 19 48 19 48 48 49 50 51 50 51 51 20 22 22 21 23 23 18 24 24 19 25 25 26 52 52 27 53 53 28 54 54 29 55 55 28 56 56 29 57 57 26 58 58 27 59 59 117.7216 117.2644 109.1313 108.5344 110.9114 108.4829 110.8089 108.9084 108.9251 107.4411 109.8191 109.5229 110.0358 111.0366 110.3524 110.137 110.4901 109.7364 110.6348 105.3813 110.2161 109.0637 109.0727 111.0113 110.6927 106.6955 110.3944 109.114 109.265 110.6658 110.5727 106.7437 105.1127 110.3474 107.6413 109.7171 112.9554 110.8873 110.2721 110.6833 109.1519 110.5793 110.4447 105.6078 110.0956 109.9862 110.8448 110.5082 110.4745 104.8244 113.5842 108.7428 108.5678 109.5185 109.8333 106.332 110.1932 111.3766 111.1473 109.1326 108.899 105.9708 111.0345 110.288 110.4052 109.4343 109.5264 106.0244 118.9798 107.514 133.475 108.4036 107.5644 109.1966 112.4755 109.5885 109.5404 112.3269 112.4271 110.9288 107.546 106.5777 106.6858 120.4952 121.6728 117.83 120.4597 121.5244 118.0155 123.3959 113.8072 122.7947 123.5695 114.0381 122.3919 120.3354 119.7737 119.8909 120.4203 119.3276 120.2504 118.0013 119.9731 122.0253 118.2096 119.7099 122.0766 120.5353 119.9932 119.4714 120.4034 120.2259 119.3632 120.4884 119.7663 119.7442 120.5361 119.7589 119.7019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 21 21 20 20 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 30 30 30 9 9 9 11 11 11 30 30 30 9 9 9 10 10 10 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 4 4 4 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 1 1 1 2 2 2 15 15 19 19 48 48 15 15 18 18 48 48 16 16 22 22 16 16 20 20 16 16 23 23 16 16 21 21 3 3 18 18 3 3 19 19 18 18 52 52 19 19 53 53 20 20 54 54 21 21 55 55 22 22 56 56 23 23 57 57 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 9 15 15 20 20 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 5 6 37 2 16 18 24 19 25 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 13 42 43 13 42 43 13 42 43 1 6 37 1 6 37 1 6 37 7 38 39 7 38 39 7 38 39 8 40 41 8 40 41 8 40 41 1 5 37 1 5 37 1 5 37 5 38 39 5 38 39 5 38 39 5 40 41 5 40 41 5 40 41 14 44 45 14 44 45 14 44 45 17 46 47 17 46 47 17 46 47 49 50 51 49 50 51 49 50 51 18 19 48 18 19 48 20 22 20 22 20 22 21 23 21 23 21 23 3 24 3 24 26 52 26 52 3 25 3 25 27 53 27 53 28 54 28 54 29 55 29 55 28 56 28 56 29 57 29 57 26 58 26 58 27 59 27 59 24 58 24 58 25 59 25 59 175.4065 -66.3727 54.7558 7.4577 -174.3031 10.1519 -169.3227 -10.4456 169.3067 62.0089 -59.2999 -175.3154 -56.0391 -177.3479 66.6366 -175.6419 63.0493 -52.9663 -56.0341 -178.1422 65.6843 62.0462 -60.0619 -176.2354 -178.4449 59.447 -56.7265 61.2377 -60.5875 -176.954 -57.2211 -179.0464 64.5871 -177.9142 60.2606 -56.1059 -58.6204 63.5954 178.8876 62.7478 -175.0364 -59.7442 -177.9991 -55.7833 59.5089 63.0433 -55.602 -179.8728 -178.4003 62.9544 -61.3164 -57.5245 -176.1698 59.5594 61.7881 -175.5299 -59.7094 -55.4539 67.228 -176.9515 -177.7774 -55.0954 60.725 -57.9743 -179.9812 64.5637 60.196 -61.811 -177.2661 -178.08 59.9131 -55.542 -120.5892 -5.2296 120.2357 0.9573 116.3169 -118.2178 116.8199 -127.8205 -2.3552 -5.19 -127.9329 115.5364 115.7602 -6.9827 -123.5134 -125.9423 111.3148 -5.2159 -3.0991 118.598 -125.8549 117.8051 -120.4978 -4.9507 -124.1315 -2.4345 113.1126 -175.1257 -53.8616 64.0571 63.0891 -175.6468 -57.7281 -53.3352 67.9289 -174.1523 -179.2167 -57.7356 59.1061 58.1903 179.6714 -63.4869 -57.0616 64.4195 -178.7388 60.5807 -60.8903 179.7429 -61.3991 177.1299 57.7631 -177.2299 61.2991 -58.0676 137.4024 -100.7329 18.0631 -44.7204 77.1443 -164.0597 105.0954 -74.3755 -13.7102 166.819 -135.8119 44.7172 -105.8428 74.4144 13.4532 -166.2896 135.5822 -44.1606 2.4531 -178.1188 -178.0561 1.372 178.3997 -1.6021 -1.0848 178.9134 -1.8692 178.3988 177.8824 -1.8496 -178.8398 1.6309 1.4113 -178.118 178.8682 -0.9427 -0.6099 179.5792 -178.6814 0.6185 1.0741 -179.6261 0.0824 -179.975 -179.9158 0.0269 -0.2529 -179.2496 179.2721 0.2753 -0.4498 179.9132 179.357 -0.2801 0.1544 179.5156 -179.1279 0.2333 0.7113 -179.6516 -179.2317 0.4055 -0.5545 -179.9161 178.4508 -0.9107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 139300 LenC2= 22938 LenP2D= 69075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.69D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00158 0.00189 0.00256 0.00437 0.00451 0.00527 0.00571 0.00686 0.01266 0.01442 0.01546 0.01689 0.01740 0.01948 0.01996 0.02043 0.02054 0.02063 0.02066 0.02075 0.02083 0.02101 0.02111 0.02122 0.02125 0.02132 0.02143 0.02145 0.02160 0.02369 0.03228 0.03357 0.03530 0.03599 0.03711 0.03836 0.04108 0.04243 0.04375 0.04438 0.04685 0.04726 0.04787 0.04830 0.04853 0.04913 0.05119 0.05173 0.05306 0.05388 0.05533 0.05586 0.05615 0.06061 0.06470 0.06772 0.07164 0.07396 0.07511 0.07671 0.07713 0.07808 0.07834 0.07930 0.07982 0.08061 0.08185 0.08439 0.08839 0.08928 0.09124 0.09717 0.11267 0.11844 0.12088 0.12368 0.12576 0.15092 0.15607 0.15924 0.15983 0.15988 0.15992 0.15995 0.16000 0.16004 0.16009 0.16023 0.16042 0.16141 0.17791 0.18688 0.19512 0.20949 0.21934 0.21998 0.22003 0.22540 0.22653 0.23221 0.23901 0.24328 0.24504 0.24680 0.24865 0.25107 0.25387 0.25679 0.26634 0.26746 0.27168 0.28163 0.28529 0.28645 0.28938 0.29333 0.29486 0.29854 0.30001 0.30751 0.30928 0.30956 0.31667 0.31908 0.31965 0.32004 0.32183 0.32238 0.32269 0.32282 0.32311 0.32385 0.32418 0.32547 0.32585 0.32663 0.32698 0.32710 0.32756 0.32834 0.33240 0.33709 0.34013 0.34126 0.34543 0.34556 0.34740 0.34798 0.34806 0.34847 0.34963 0.34987 0.35538 0.38248 0.38443 0.40985 0.41476 0.41640 0.42429 0.43564 0.43870 0.44735 0.45278 0.45922 0.46076 0.46236 0.46275 0.46792 0.48660 0.98415 RFO step: Lambda=-3.42377613D-09. 1 2 0.00121312 0.00000036 0.00000018 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 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 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 2.81038 2.67935 2.35552 2.69111 2.65735 2.90373 2.91768 2.91954 2.92041 2.91481 2.93008 2.93387 2.08080 2.93602 2.07640 2.08334 2.93207 2.08413 2.08125 2.93572 2.08376 2.08379 2.08536 2.08615 2.07966 2.08371 2.08726 2.90529 2.08990 2.08943 2.93281 2.08937 2.09121 2.91624 2.09421 2.09462 2.91263 2.87252 2.89711 2.08726 2.08927 2.08925 2.08539 2.67070 2.67142 2.68029 2.67521 2.65981 2.67058 2.66618 2.07265 2.66822 2.07265 2.66479 2.06658 2.66295 2.06722 2.67619 2.06790 2.68113 2.06940 2.06860 2.06944 2.00467 2.05066 1.89934 1.88357 1.93491 1.89020 1.94766 1.90652 1.91233 1.86861 1.92106 1.89627 1.92993 1.93444 1.91838 1.89015 1.87064 1.94366 1.94699 1.89162 1.91218 1.86491 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0.00041 0.00044 0.00039 0.00037 0.00040 0.00039 0.00038 0.00041 0.00023 0.00022 0.00023 0.00021 0.00020 0.00021 0.00020 0.00019 0.00020 0.00026 0.00026 0.00026 0.00025 0.00026 0.00026 0.00024 0.00025 0.00025 -0.00075 -0.00073 -0.00078 -0.00078 -0.00076 -0.00081 0.00026 0.00023 0.00031 0.00028 0.00029 0.00026 -0.00029 -0.00034 -0.00028 -0.00033 -0.00025 -0.00030 -0.00003 -0.00005 0.00000 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00005 0.00008 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00005 -0.00003 0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 2.81037 2.67942 2.35552 2.69107 2.65733 2.90377 2.91772 2.91955 2.92040 2.91481 2.93008 2.93387 2.08080 2.93605 2.07641 2.08334 2.93205 2.08412 2.08124 2.93571 2.08375 2.08379 2.08536 2.08616 2.07966 2.08370 2.08726 2.90530 2.08990 2.08943 2.93282 2.08937 2.09120 2.91625 2.09421 2.09462 2.91257 2.87253 2.89713 2.08726 2.08926 2.08925 2.08538 2.67070 2.67142 2.68029 2.67521 2.65981 2.67058 2.66618 2.07265 2.66822 2.07266 2.66478 2.06658 2.66294 2.06722 2.67619 2.06789 2.68113 2.06940 2.06860 2.06944 2.00463 2.05070 1.89929 1.88359 1.93497 1.89022 1.94765 1.90649 1.91236 1.86858 1.92105 1.89628 1.92993 1.93443 1.91835 1.89016 1.87064 1.94364 1.94700 1.89166 1.91217 1.86492 1.86357 1.96810 1.94770 1.90266 1.91422 1.87021 1.85452 1.96434 1.96202 1.89310 1.86975 1.93602 1.89095 1.90690 1.95635 1.90404 1.90653 1.90902 1.92509 1.93994 1.90268 1.88057 1.90062 1.91967 1.93171 1.90908 1.93431 1.86830 2.02176 1.84681 1.84769 1.92845 1.92598 1.88654 1.92123 1.93635 1.94693 1.89752 1.89041 1.86967 1.95055 1.91155 1.91433 1.91103 1.91200 1.86229 2.12227 1.92759 2.23083 1.92561 1.85980 1.87494 1.94022 1.94360 1.91671 1.94080 1.94189 1.93446 1.88334 1.88079 1.87998 2.08510 2.13379 2.06274 2.07611 2.14032 2.06605 2.12509 2.02735 2.13069 2.13170 2.03283 2.11854 2.10780 2.08283 2.09252 2.11095 2.07403 2.09807 2.07405 2.08335 2.12572 2.08249 2.07464 2.12547 2.09136 2.09553 2.09629 2.08838 2.09777 2.09662 2.09942 2.08736 2.09634 2.09907 2.08620 2.09732 3.04931 -1.15405 0.93543 -0.05487 3.01643 0.32630 -2.80422 -0.32098 2.80399 0.85843 -1.26844 2.97726 -1.18913 2.96718 0.92970 3.00681 0.87993 -1.15755 -1.19583 2.95006 0.91602 0.84751 -1.28978 2.95936 2.94661 0.80932 -1.22473 0.84361 -1.29358 2.96842 -1.20981 2.93619 0.91500 2.94878 0.81159 -1.20960 -1.22218 0.92075 2.92060 0.89801 3.04094 -1.24239 2.98753 -1.15272 0.84713 0.92741 -1.17110 2.99942 2.98082 0.88232 -1.23035 -1.19845 2.98623 0.87356 0.83634 2.96319 -1.25462 -1.19968 0.92717 2.99255 2.95686 -1.19947 0.86591 -1.22407 2.96728 0.90639 0.83985 -1.25199 2.97031 2.96374 0.87190 -1.18898 -1.78397 0.27339 2.41758 0.31072 2.36808 -1.77092 2.42676 -1.79907 0.34512 0.29952 -1.80857 2.40424 2.37409 0.26600 -1.80438 -1.76061 2.41449 0.34411 0.31011 2.40850 -1.81877 2.39031 -1.79449 0.26142 -1.74895 0.34945 2.40535 3.05936 -1.12274 0.96031 0.96007 3.06116 -1.13898 -1.12532 0.97577 3.05881 3.12093 -1.04139 0.99693 0.99657 3.11744 -1.12743 -1.02940 1.09147 3.12978 1.03949 -1.06048 3.13125 -1.08168 3.10154 1.01008 -3.11836 1.06486 -1.02660 2.85173 -1.32328 0.73010 -0.36567 1.74250 -2.48730 1.58125 -1.49934 -0.47812 2.72447 -2.62154 0.58105 -1.61694 1.48349 0.48184 -2.70091 2.64066 -0.54209 0.09511 -3.05821 -3.10501 0.02486 3.06376 -0.06809 -0.01758 3.13375 -0.10162 3.05740 3.07936 -0.04480 -3.07192 0.08758 0.02874 -3.09495 3.11938 -0.00963 -0.01110 -3.14011 -3.09988 0.00547 0.02523 3.13058 -0.00290 -3.14053 3.12890 -0.00873 0.00632 -3.10415 3.12976 0.01929 -0.01023 -3.14002 3.11847 -0.01133 0.01106 3.11544 -3.09320 0.01118 0.01713 -3.13632 -3.12843 0.00130 -0.02663 -3.13077 3.08386 -0.02028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.004837 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.425896e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 9 15 15 20 21 6 7 8 12 9 10 11 30 9 31 32 10 33 34 11 35 36 37 38 39 40 41 13 42 43 14 44 45 17 46 47 16 18 19 48 49 50 51 20 22 21 23 24 25 26 52 27 53 28 54 29 55 28 56 29 57 58 59 1.4872 1.4179 1.2465 1.4241 1.4062 1.5366 1.544 1.545 1.5454 1.5425 1.5505 1.5525 1.1011 1.5537 1.0988 1.1025 1.5516 1.1029 1.1013 1.5535 1.1027 1.1027 1.1035 1.1039 1.1005 1.1027 1.1045 1.5374 1.1059 1.1057 1.552 1.1056 1.1066 1.5432 1.1082 1.1084 1.5413 1.5201 1.5331 1.1045 1.1056 1.1056 1.1035 1.4133 1.4137 1.4183 1.4157 1.4075 1.4132 1.4109 1.0968 1.412 1.0968 1.4101 1.0936 1.4092 1.0939 1.4162 1.0943 1.4188 1.0951 1.0947 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 20 6 6 6 7 7 8 9 9 9 10 10 11 4 4 4 9 9 31 4 4 4 10 10 33 4 4 4 11 11 35 1 1 1 5 5 6 5 5 5 7 7 38 5 5 5 8 8 40 4 4 4 13 13 42 12 12 12 14 14 44 13 13 13 17 17 46 1 1 2 15 15 15 18 18 19 14 14 14 49 49 50 16 16 20 16 16 21 3 3 18 3 3 19 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 24 24 26 25 25 27 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 21 7 8 12 8 12 12 10 11 30 11 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 5 6 37 6 37 37 7 38 39 38 39 39 8 40 41 40 41 41 13 42 43 42 43 43 14 44 45 44 45 45 17 46 47 46 47 47 2 16 16 18 19 48 19 48 48 49 50 51 50 51 51 20 22 22 21 23 23 18 24 24 19 25 25 26 52 52 27 53 53 28 54 54 29 55 55 28 56 56 29 57 57 26 58 58 27 59 59 114.8593 117.494 108.8244 107.9206 110.8622 108.3007 111.5927 109.2357 109.5685 107.0635 110.0685 108.6484 110.5767 110.8351 109.9149 108.2979 107.18 111.3635 111.5546 108.382 109.5599 106.8517 106.7782 112.7624 111.5952 109.0123 109.6765 107.1547 106.2572 112.5482 112.4153 108.4666 107.1286 110.9253 108.3432 109.2564 112.0906 109.095 109.2368 109.3794 110.2989 111.1502 109.0148 107.7491 108.8981 109.9881 110.6803 109.3821 110.8281 107.0443 115.8361 105.8137 105.8666 110.493 110.3509 108.0902 110.0799 110.943 111.5517 108.7204 108.3116 107.1234 111.758 109.5234 109.6836 109.4945 109.549 106.7007 121.5981 110.4427 127.8162 110.3274 106.5631 107.4261 111.1642 111.3598 109.82 111.2003 111.2631 110.8365 107.9071 107.761 107.7143 119.465 122.2594 118.1864 118.9501 122.6342 118.3752 121.7563 116.1601 122.0805 122.1351 116.4738 121.3841 120.7675 119.3381 119.8921 120.9483 118.8339 120.2098 118.833 119.3679 121.7951 119.3171 118.8684 121.7805 119.8265 120.065 120.1081 119.6559 120.1926 120.1274 120.2884 119.5971 120.1111 120.2674 119.5309 120.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 21 21 20 20 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 30 30 30 9 9 9 11 11 11 30 30 30 9 9 9 10 10 10 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 4 4 4 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 1 1 1 2 2 2 15 15 19 19 48 48 15 15 18 18 48 48 16 16 22 22 16 16 20 20 16 16 23 23 16 16 21 21 3 3 18 18 3 3 19 19 18 18 52 52 19 19 53 53 20 20 54 54 21 21 55 55 22 22 56 56 23 23 57 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 9 15 15 20 20 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 5 6 37 2 16 18 24 19 25 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 13 42 43 13 42 43 13 42 43 1 6 37 1 6 37 1 6 37 7 38 39 7 38 39 7 38 39 8 40 41 8 40 41 8 40 41 1 5 37 1 5 37 1 5 37 5 38 39 5 38 39 5 38 39 5 40 41 5 40 41 5 40 41 14 44 45 14 44 45 14 44 45 17 46 47 17 46 47 17 46 47 49 50 51 49 50 51 49 50 51 18 19 48 18 19 48 20 22 20 22 20 22 21 23 21 23 21 23 3 24 3 24 26 52 26 52 3 25 3 25 27 53 27 53 28 54 28 54 29 55 29 55 28 56 28 56 29 57 29 57 26 58 26 58 27 59 27 59 24 58 24 58 25 59 25 174.7231 -66.1129 53.607 -3.1533 172.8202 18.7134 -160.6533 -18.4106 160.6375 49.1816 -72.6813 170.5818 -68.135 170.002 53.2652 172.2748 50.4119 -66.325 -68.5095 169.0347 52.493 48.5653 -73.8906 169.5678 168.8363 46.3805 -70.1611 48.3375 -74.1139 170.0803 -69.3172 168.2314 52.4256 168.9516 46.5002 -69.3056 -70.0359 52.7439 167.327 51.4443 174.2241 -71.1928 171.165 -66.0552 48.5279 53.1328 -67.1015 171.8501 170.7845 50.5502 -70.4982 -68.6686 171.0971 50.0487 47.924 169.7844 -71.878 -68.7322 53.1281 171.4658 169.4201 -68.7196 49.6181 -70.1307 170.0162 51.9377 48.1217 -71.7314 170.1902 169.8117 49.9586 -68.1199 -102.2103 15.6668 138.5202 17.8081 135.6852 -101.4614 139.0459 -103.0769 19.7765 17.1539 -103.632 137.7442 136.0166 15.2307 -103.3931 -100.8875 138.3266 19.7028 17.7647 137.9928 -104.2141 136.9505 -102.8214 14.9717 -100.2118 20.0163 137.8094 175.264 -64.3517 54.9963 54.986 175.3703 -65.2817 -64.4988 55.8856 175.2336 178.8031 -59.6797 57.1068 57.0873 178.6045 -64.609 -58.9916 62.5255 179.3121 59.5436 -60.7762 179.3924 -61.9903 177.69 57.8585 -178.6825 60.9977 -58.8337 163.4352 -75.7767 41.8761 -20.9067 99.8815 -142.4657 90.5841 -85.9193 -27.4122 156.0844 -150.2198 33.2768 -92.6273 85.0177 27.6231 -154.7319 151.3131 -31.0419 5.4507 -175.2201 -177.9038 1.4254 175.5384 -3.9025 -1.0077 179.5513 -5.82 175.1781 176.434 -2.5679 -176.0108 5.0131 1.6471 -177.329 178.7276 -0.5515 -0.6369 -179.916 -177.6087 0.3107 1.4471 179.3665 -0.1665 -179.9391 179.2713 -0.5013 0.3613 -177.8549 179.3234 1.1071 -0.5859 -179.9101 178.6749 -0.6494 0.6318 178.4991 -177.2248 0.6425 0.9818 -179.6974 -179.2457 0.0751 -1.5244 -179.3781 176.693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.2723999999997 AuxInfo=1/0/N:17,14,13,26,27,28,29,22,23,24,25,10,11,12,7,8,6,5,18,19,20,21,9,16,15,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s5s7;s5s8;s4;s12;s13;s1s2;s15;s14;s16;s16;s3s18;s3s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2383035 0.1053119 0.0845376 -10.10071 -10.09954 -10.09618 -10.09359 -10.09338 -10.05390 -10.05023 -10.04511 -10.04287 -10.03942 -10.03220 -10.03034 -10.00926 -10.00888 -10.00035 -9.99593 -9.98887 -9.98689 -9.98603 -9.98534 -9.97913 -9.97797 -9.97691 -9.97590 -1.14881 -1.08696 -1.08202 -1.06471 -0.90675 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0.07929 0.08264 0.08744 0.08886 0.09432 0.10349 0.10960 0.11146 0.11541 0.11994 0.12368 0.12537 0.13016 0.13061 0.13267 0.13926 0.14880 0.14995 0.15150 0.15761 0.16121 0.16436 0.17142 0.17336 0.18121 0.18223 0.18569 0.18720 0.19590 0.20147 0.20542 0.20620 0.20866 0.21159 0.21512 0.22012 0.22332 0.22819 0.23171 0.23976 0.24074 0.24943 0.25324 0.25571 0.26440 0.26929 0.27620 0.28157 0.28318 0.28770 0.29108 0.29245 0.29608 0.30115 0.30496 0.30524 0.30953 0.31231 0.31855 0.32163 0.32209 0.33153 0.33628 0.33695 0.34038 0.34647 0.34800 0.35579 0.36186 0.36986 0.37724 0.38550 0.38835 0.39150 0.39743 0.40204 0.40563 0.41840 0.42770 0.43221 0.44074 0.45566 0.46455 0.47197 0.47883 0.48487 0.48809 0.50216 0.51882 0.52244 0.53153 0.53971 0.55362 0.56050 0.56274 0.57055 0.57896 0.60181 0.61528 0.62608 0.63405 0.63829 0.65144 0.68669 0.69973 0.70479 0.71241 0.71854 0.72823 0.74502 0.75198 0.76687 0.77605 0.79533 0.79736 0.81335 0.81753 0.83169 0.83730 0.84304 0.84862 0.85354 0.85564 0.86827 0.87395 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 15.4087 -3.2565 -0.8832 15.7739 -80.4632 -132.6044 -162.4532 -5.3677 -1.5480 0.9089 44.7104 -7.4308 -37.2796 -5.3677 -1.5480 0.9089 160.2732 1.1112 5.1482 8.9562 -59.4896 72.0872 22.7284 0.5902 0.6585 21.6002 -9452.0100 -4080.1520 -1439.0377 -206.3060 -318.1098 -302.8685 -23.6330 -74.4592 36.3807 -2200.0464 -2005.2830 -961.7066 16.3949 -2.4439 -83.5282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2723999999997 AuxInfo=1/0/N:17,14,13,26,27,28,29,22,23,24,25,10,11,12,7,8,6,5,18,19,20,21,9,16,15,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s5s7;s5s8;s4;s12;s13;s1s2;s15;s14;s16;s16;s3s18;s3s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2388178 0.1227308 0.0981534 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= 331 331 332 334 335 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 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= 23607 LenP2D= 71790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.08D-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= 335 335 335 335 336 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1248.69192675448 -1248.71219023707 -0.020263482587 -1249.06262559462 -0.350435357553 -1249.09047632598 -0.027850731356 -1249.20044216581 -0.109965839838 -1249.20519744521 -0.004755279393 -1249.20614968774 -0.000952242529 -1249.20635149926 -0.000201811527 -1249.20636489416 -0.000013394895 -1249.20634354571 0.000021348446 -1249.20636081750 -0.000017271792 -1249.20635288093 0.000007936576 -1249.20636232045 -0.000009439526 -1249.20636260339 -0.000000282932 -1249.20636260702 -0.000000003639 -1249.20636260724 -0.000000000211 -1249.20636260721 0.000000000021 -1249.20636261 17 1.243784800494e+03 -8.537535926613e+03 3.217460770426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 402653184 MDV= 402402307 LenX= 402402307 LenY= 402279366 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. 6.06226702e+00 -1.28121878e+00 -3.47463650e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.006659136 -0.003106141 -0.024464487 -0.002349678 0.012207544 0.073666062 -0.001242077 0.002164711 0.003401802 0.009058425 -0.000010337 0.004191112 -0.004729662 -0.010362899 -0.000037833 -0.012552797 0.005307461 0.013460659 0.003481228 0.011428555 -0.011665314 0.011769563 -0.007614281 0.006101695 0.004277890 -0.005958499 0.001737963 -0.010649302 -0.001026666 -0.014396178 0.002033274 -0.017092499 -0.005179586 0.007460511 0.006635539 0.006755246 -0.004325819 0.000211834 -0.000381976 0.004160205 -0.001790802 0.002116331 0.002674007 -0.012874666 -0.065608694 -0.000680216 -0.011187188 -0.006811726 0.001576658 0.010004222 0.003705360 -0.006666775 0.002015549 -0.001443784 -0.003472721 0.003670170 -0.003143494 -0.008597814 0.001082393 0.006750879 -0.002316558 0.011334267 0.003381487 0.004818251 -0.000105018 -0.002508779 0.002664935 -0.004864398 0.000243656 0.000577806 0.001879814 0.000515090 -0.002224902 -0.001357664 0.002083313 -0.005337778 -0.012242529 0.002351756 0.006863151 0.008543115 -0.006987860 -0.010238546 -0.006350319 0.005983251 0.003374933 0.013116066 -0.003561155 0.004290530 0.006515064 0.005781629 0.009430364 -0.007647056 -0.002889936 0.006508726 0.000834720 -0.007013538 -0.002553785 -0.000864175 0.008370975 0.003161018 -0.008525484 0.005525844 -0.002513263 0.007672721 -0.004559971 -0.006574069 0.006091950 0.001518101 0.005750159 0.002428870 -0.002879638 0.000137705 -0.000443217 0.004195543 0.004799012 -0.002581423 0.003826146 -0.002556080 0.003554395 0.001359196 -0.000809984 0.003992021 -0.000617937 -0.003609099 -0.001993748 -0.007187100 -0.007440905 -0.003054508 -0.001480622 0.002726604 0.001073268 0.002297065 0.003302841 0.000075230 0.000628813 -0.000913384 -0.000805404 -0.000590742 -0.000599942 -0.000848423 -0.000905061 0.003076957 0.005108510 0.013581007 -0.004833611 -0.001537515 0.002478536 -0.000732874 0.000325402 -0.006195254 0.002124132 0.001742626 0.001333106 0.003190757 -0.002984027 -0.002394642 0.002900097 -0.003504468 -0.002662671 -0.000339313 0.002208150 0.000004826 -0.001643157 -0.000309007 0.000934739 -0.000597940 -0.003114017 0.000041045 0.003027409 0.001695857 -0.003025811 -0.001469557 -0.000638127 0.000668204 0.000013594 0.001874483 -0.000396651 0.073666062 0.009384188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.22616769396 -1249.22618041444 -0.000012720482 -1249.22618004196 0.000000372480 -1249.22618049920 -0.000000457237 -1249.22618050683 -0.000000007629 -1249.22618051200 -0.000000005172 -1249.22618051233 -0.000000000332 -1249.22618051246 -0.000000000132 -1249.22618051 8 1.242898461994e+03 -8.666401123564e+03 3.282280038266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390368 IEndB= 390368 NGot= 402653184 MDV= 402402307 LenX= 402402307 LenY= 402279366 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 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V V V V V V V V V V V V V V V V V V V V V V V V -18.925051 -18.895707 -18.878218 -14.261771 -10.141798 -10.102718 -10.097122 -10.092616 -10.090680 -10.088291 -10.064462 -10.054482 -10.049446 -10.047829 -10.039301 -10.038827 -10.029807 -10.023283 -10.009772 -10.009056 -10.006287 -10.005952 -10.003004 -10.002167 -9.990100 -9.985578 -9.985025 -9.981694 -9.979580 -1.128009 -1.080494 -1.072306 -1.049528 -0.903413 -0.885080 -0.871297 -0.852671 -0.850820 -0.847875 -0.827640 -0.787029 -0.785080 -0.768986 -0.754084 -0.747694 -0.734891 -0.728191 -0.714948 -0.694530 -0.665664 -0.664110 -0.646764 -0.639632 -0.626933 -0.620447 -0.617946 -0.613195 -0.600567 -0.586017 -0.581491 -0.565589 -0.557435 -0.549889 -0.543329 -0.532613 -0.529391 -0.526641 -0.520918 -0.514135 -0.509787 -0.506155 -0.504108 -0.503278 -0.497760 -0.492084 -0.488198 -0.484227 -0.480571 -0.473258 -0.470831 -0.467342 -0.461276 -0.454752 -0.449302 -0.441198 -0.436564 -0.433698 -0.426572 -0.425261 -0.422305 -0.417525 -0.415457 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1.258187 1.288261 1.324554 1.379679 1.394920 1.411560 1.432508 1.587326 1.620320 1.709140 1.755519 22.188513 22.292436 22.306827 22.363584 22.395538 22.419384 22.441987 22.453224 22.455622 22.461855 22.479873 22.490637 22.501724 22.510726 22.524801 22.534940 22.546152 22.552550 22.555523 22.577900 22.592193 22.595834 22.624085 22.689510 22.704322 31.353684 41.430495 41.441883 41.489854 29.114927 29.115137 29.116073 22.048817 15.955745 15.958542 15.957254 15.955688 15.957176 15.956659 15.954739 15.957232 15.954746 15.956793 15.956495 15.955006 15.957018 15.953877 15.954573 15.958671 15.953795 15.955923 15.955791 15.954137 15.954665 15.955426 15.954535 15.955738 15.957301 2.448916 2.528484 1.775846 2.762685 1.441328 1.548774 1.544439 1.496247 1.436321 1.438644 1.523144 1.456396 1.697226 1.667008 1.653145 1.688092 1.451504 1.444560 1.647750 1.426498 1.696661 1.509207 1.459599 1.356056 1.525483 1.199720 1.130384 1.247656 1.574491 1.400603 1.512987 1.026526 1.414263 1.295945 1.304976 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2.922518 2.718323 2.927205 2.635606 2.807995 2.765115 2.761184 2.834481 2.660031 2.772665 2.740070 2.671161 2.706297 2.813598 2.801412 2.734380 2.790267 2.839253 2.949112 2.813346 3.079954 2.814313 2.913611 2.849177 2.938396 3.082393 2.944167 3.196953 3.030199 3.011745 3.048448 4.456102 5.186731 5.288625 5.408415 57.406986 57.406514 57.405245 57.397003 57.416270 57.407119 57.405929 57.404848 57.403650 57.408323 57.405748 57.405514 57.404364 57.393359 57.392259 57.393078 57.381586 57.391736 57.381707 57.397833 57.397724 57.400217 57.390091 57.384971 57.385785 80.068178 105.846497 105.840833 105.838620 1.242898461994D+03 PT35978.400S Thu Nov 9 13:58:39 2017 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13235 0.85927 0.94408 0.91276 1.02501 1.21606 1.20072 0.20156 0.41631 0.37172 1.13244 0.85919 0.97499 0.83322 1.26605 1.05868 1.09288 0.39476 0.36183 0.18497 1.13226 0.85935 0.94491 0.90397 1.18346 1.06820 1.21028 0.33629 0.22751 0.38025 1.15946 0.83077 0.82739 0.79297 0.99660 0.99808 0.99797 0.15813 0.17814 0.15583 1.17429 0.81404 0.72187 0.59831 0.87110 0.89424 0.86162 0.06588 0.12437 0.05617 1.17435 0.81403 0.73375 0.64956 0.74084 0.94660 0.93542 0.03839 0.15860 0.21291 1.17435 0.81409 0.73333 0.63457 0.96297 0.94681 0.70542 0.22125 0.16391 0.01337 1.17437 0.81409 0.73392 0.63037 0.90403 0.74852 0.95939 0.15511 0.03161 0.23365 1.17440 0.81400 0.73838 0.59414 0.77772 0.88741 0.89666 0.02175 0.10529 0.08090 1.17422 0.81421 0.71739 0.66058 0.92134 0.86351 0.89925 0.19678 0.09785 0.15619 1.17422 0.81422 0.71748 0.65570 0.88264 0.88807 0.91226 0.13401 0.13691 0.18107 1.17439 0.81405 0.73536 0.65520 0.88021 0.82656 0.90087 0.13527 0.03192 0.19627 1.17426 0.81420 0.72238 0.63331 0.90563 0.84355 0.92522 0.15471 0.02810 0.19400 1.17427 0.81427 0.72240 0.62339 0.88857 0.86392 0.91285 0.13866 0.04891 0.16354 1.17464 0.81370 0.81034 0.26613 0.84927 0.73399 0.86830 0.04446 0.12686 0.05713 1.17418 0.81388 0.71450 0.73194 0.86823 0.90615 0.90961 0.03870 0.10308 0.20451 1.17420 0.81435 0.72464 0.68524 0.92078 0.87333 0.93179 0.21119 0.13870 0.21819 1.17423 0.81393 0.74309 0.36819 0.86801 0.92665 0.84540 -0.06374 -0.14055 0.10677 1.17424 0.81390 0.74539 0.36122 0.88577 0.88100 0.87104 0.01490 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0.50958 0.22719 0.50578 0.22821 0.50629 0.23293 0.51352 0.26646 0.51197 0.24794 0.51166 0.27876 0.51226 0.28104 0.49905 0.21247 0.51242 0.26414 0.51324 0.26910 0.51077 0.24406 0.51930 0.24192 0.52028 0.24446 0.51126 0.21375 0.51061 0.21158 0.51679 0.24262 0.51849 0.24556 0.51536 0.23739 0.51557 0.23710 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 N C C 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 -0.279835 -0.158988 -0.246480 -0.095341 -0.181896 -0.404438 -0.370097 -0.385076 -0.090652 -0.501335 -0.496577 -0.350085 -0.395369 -0.350778 0.255186 -0.464784 -0.692413 0.358013 0.337441 0.101359 0.111279 -0.390880 -0.398445 -0.357778 -0.357776 -0.249655 -0.256755 -0.212145 -0.215308 0.289192 0.304381 0.299708 0.276587 0.274755 0.285422 0.276714 0.300901 0.266521 0.266809 0.259496 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0.36574 0.37375 0.37588 0.38211 0.38593 0.39265 0.39546 0.40313 0.40716 0.41059 0.41787 0.42488 0.42984 0.44712 0.45074 0.46425 0.46936 0.47110 0.48434 0.49586 0.50935 0.52202 0.52750 0.53420 0.53901 0.54309 0.55180 0.56013 0.56714 0.59413 0.60380 0.61518 0.61879 0.63351 0.64168 0.65576 0.67006 0.70642 0.71810 0.72909 0.73264 0.73798 0.74344 0.77011 0.77280 0.78733 0.79459 0.80022 0.81712 0.82260 0.83000 0.84023 0.84458 0.85366 0.85834 0.86354 0.87170 0.87342 0.88579 0.89534 0.90564 0.91405 0.92192 0.92738 0.93329 0.93987 0.94918 0.96114 0.96960 0.97736 0.99337 1.00271 1.00950 1.01864 1.02371 1.02873 1.03590 1.04717 1.06411 1.07846 1.08141 1.08252 1.09317 1.11163 1.12188 1.12510 1.13508 1.15359 1.16151 1.18101 1.18855 1.22075 1.22684 1.24211 1.24680 1.25819 1.28826 1.32455 1.37968 1.39492 1.41156 1.43251 1.58733 1.62032 1.70914 1.75552 22.18851 22.29244 22.30683 22.36358 22.39554 22.41938 22.44199 22.45322 22.45562 22.46185 22.47987 22.49064 22.50172 22.51073 22.52480 22.53494 22.54615 22.55255 22.55552 22.57790 22.59219 22.59583 22.62409 22.68951 22.70432 31.35368 41.43050 41.44188 41.48985 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13241 0.85922 0.94783 0.92515 0.99489 1.23629 1.18078 0.19949 0.43156 0.36994 1.13254 0.85910 0.97797 0.86277 1.27185 1.04465 1.05858 0.41149 0.36878 0.20328 1.13230 0.85935 0.94440 0.91230 1.13666 1.14883 1.15691 0.31593 0.31889 0.34442 1.15949 0.83073 0.82789 0.79517 0.99078 0.99252 0.99645 0.15696 0.18264 0.16448 1.17429 0.81405 0.72210 0.59251 0.85109 0.91095 0.86478 0.03388 0.15723 0.05111 1.17436 0.81399 0.73572 0.64739 0.81443 0.91275 0.89576 0.11667 0.16162 0.15682 1.17437 0.81401 0.73473 0.66226 0.97070 0.92696 0.71588 0.25509 0.12968 0.01405 1.17439 0.81406 0.73682 0.63469 0.81374 0.82070 0.97243 0.09186 0.07501 0.24386 1.17444 0.81396 0.73930 0.60355 0.76390 0.90241 0.87942 0.01065 0.12676 0.06883 1.17424 0.81419 0.71889 0.66404 0.95336 0.83000 0.89442 0.22636 0.05231 0.14442 1.17425 0.81421 0.71962 0.65966 0.88352 0.86771 0.92284 0.13241 0.11078 0.20466 1.17441 0.81402 0.73790 0.65413 0.91701 0.79640 0.89233 0.13761 0.04155 0.17615 1.17426 0.81420 0.72264 0.64008 0.89478 0.85099 0.92572 0.13233 0.05950 0.16158 1.17429 0.81428 0.72228 0.62949 0.90096 0.85765 0.89456 0.14461 0.06164 0.14906 1.17472 0.81373 0.80861 0.28751 0.82901 0.73510 0.84744 0.05500 0.13493 0.04871 1.17422 0.81390 0.71264 0.77143 0.86197 0.87914 0.92567 0.06025 0.09920 0.22330 1.17424 0.81436 0.72390 0.69586 0.90218 0.87778 0.92786 0.18734 0.15541 0.22031 1.17428 0.81397 0.74467 0.37724 0.87086 0.89998 0.84854 -0.03784 -0.09241 0.00658 1.17431 0.81391 0.74569 0.38798 0.85067 0.86742 0.88919 0.14926 -0.16664 -0.02414 1.17442 0.81379 0.76962 0.35990 0.85354 0.78766 0.89846 0.00194 0.11496 0.08367 1.17442 0.81380 0.76957 0.35359 0.79926 0.95239 0.78911 0.15336 -0.07165 0.13030 1.17438 0.81404 0.75253 0.56007 0.87765 0.88984 0.84791 0.09563 0.16436 0.21663 1.17438 0.81402 0.75193 0.55519 0.81103 0.92807 0.87619 0.20322 0.09910 0.17238 1.17434 0.81406 0.75077 0.56138 0.86220 0.91715 0.84955 0.10739 0.11973 0.20013 1.17435 0.81405 0.75048 0.56241 0.82882 0.90686 0.89083 0.17034 0.12785 0.13577 1.17440 0.81415 0.75419 0.53666 0.87749 0.90285 0.82896 0.11611 0.13212 0.10942 1.17438 0.81416 0.75040 0.53907 0.82581 0.90028 0.88741 0.24182 -0.01209 0.15552 1.17443 0.81414 0.75742 0.54845 0.88781 0.87444 0.83757 0.15529 0.00488 0.15455 1.17442 0.81414 0.75590 0.55118 0.80494 0.93647 0.85928 0.16509 0.12297 0.03517 0.51330 0.20898 0.50885 0.18564 0.51104 0.19550 0.51352 0.22025 0.51152 0.16362 0.51281 0.21493 0.51371 0.20277 0.51140 0.18207 0.51315 0.23940 0.50981 0.21973 0.51045 0.22110 0.51230 0.23466 0.51131 0.23343 0.51154 0.23121 0.51333 0.25462 0.51226 0.26291 0.51259 0.27875 0.51248 0.28186 0.50798 0.19780 0.50943 0.27131 0.50981 0.27744 0.50914 0.24838 0.51533 0.24593 0.51518 0.24021 0.50989 0.22309 0.50915 0.21694 0.51402 0.24383 0.51451 0.24198 0.51368 0.23997 0.51369 0.24053 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 N C C 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 -0.277578 -0.191002 -0.270000 -0.097096 -0.171994 -0.429520 -0.397735 -0.377556 -0.083227 -0.472220 -0.489652 -0.341518 -0.376094 -0.348814 0.265237 -0.521718 -0.679235 0.394133 0.312356 0.142043 0.135867 -0.393043 -0.385512 -0.356716 -0.361767 -0.246342 -0.276753 -0.208957 -0.219570 0.277720 0.305509 0.293452 0.266232 0.324859 0.272266 0.283529 0.306523 0.247458 0.270456 0.268452 0.253043 0.255255 0.257253 0.232049 0.224831 0.208653 0.205667 0.294221 0.219263 0.212745 0.242479 0.238738 0.244612 0.267017 0.273906 0.242157 0.243512 0.246349 0.245776 1.00000 5.58474969e+00 -1.02780188e+00 -6.15208387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.1950 -2.6124 -1.5637 14.5179 -87.1800 -137.0946 -158.5713 -4.0247 -4.7831 7.6590 40.4353 -9.4793 -30.9560 -4.0247 -4.7831 7.6590 45.5629 22.2305 -5.7810 10.4616 -84.7156 54.4936 -11.9395 12.5619 -4.7719 4.4543 -7795.5427 -3887.5101 -1681.9737 -142.0273 -56.8530 -185.9602 -122.3707 246.8251 -154.6091 -1947.4830 -1685.2419 -960.2834 -0.2672 106.5586 -66.6136 0 -1249.2261805 8.736E-9 5.048E-6 30.0626358,-7.0476292,-23.0150066,-2.9922316,-3.5561228,5.6943025 C01 [X(C25H30N1O3)] 4.9870749 -0.920789 -0.6050462 @ 0.000009711 -0.000002468 -0.000006360 0.000001748 0.000003223 0.000011129 -0.000003800 0.000005559 -0.000003797 0.000008499 0.000004505 0.000007691 -0.000008327 -0.000004900 0.000002631 -0.000012017 -0.000002504 0.000007550 -0.000003254 -0.000000722 -0.000017503 0.000001417 -0.000006505 0.000004102 0.000000512 -0.000001904 0.000004359 -0.000004380 -0.000000357 0.000000524 0.000002101 -0.000008231 0.000001068 0.000002744 -0.000002605 -0.000000862 0.000000136 -0.000000721 -0.000008331 0.000009931 -0.000001846 -0.000007198 -0.000018481 0.000006662 -0.000001377 0.000002097 -0.000006603 0.000007805 -0.000000192 0.000009599 -0.000005199 -0.000004407 0.000002010 0.000004279 -0.000001028 0.000005185 -0.000001481 0.000007522 0.000007304 0.000004442 0.000001732 0.000001917 0.000006878 0.000000370 0.000005458 0.000006567 -0.000002164 -0.000004447 0.000001676 0.000001403 0.000004844 0.000003014 0.000000402 -0.000000784 -0.000006000 -0.000002812 0.000007200 0.000008301 -0.000000511 0.000000775 -0.000002750 0.000000391 0.000007588 0.000005975 0.000003753 -0.000004701 -0.000004543 -0.000003373 -0.000004509 0.000004483 -0.000001484 -0.000001223 -0.000002000 0.000001272 -0.000000039 0.000000058 -0.000001501 -0.000006028 -0.000001817 -0.000001298 -0.000007595 0.000000395 -0.000000666 -0.000002971 -0.000001463 -0.000002994 -0.000004828 -0.000001341 -0.000002284 0.000001642 0.000006670 -0.000001894 -0.000007624 0.000001679 -0.000001781 -0.000004421 0.000001271 -0.000004233 -0.000003014 0.000002450 -0.000006307 0.000001581 0.000004143 0.000001210 -0.000000498 -0.000002092 -0.000000599 -0.000004423 -0.000005494 0.000001212 -0.000001318 -0.000004789 0.000006597 0.000002702 -0.000002648 0.000002419 0.000001817 -0.000006287 0.000002565 -0.000001684 -0.000007572 -0.000000974 0.000000842 0.000004334 0.000006477 0.000000808 -0.000006472 0.000003811 -0.000002698 -0.000008938 0.000007042 0.000000320 -0.000011077 -0.000002970 0.000003018 0.000007183 -0.000001060 -0.000004570 -0.000000443 0.000002327 0.000008816 0.000002694 0.000003785 0.000003248 -0.000003450 -0.000001487 0.000006460 0.000009099 -0.000000192 -0.000005438 -0.000003022 0.000000974 0.000010431 0.000006873 0.000002311 -0.000001339 -0.000005018 362.2723999999997 AuxInfo=1/0/N:17,14,13,26,27,28,29,22,23,24,25,10,11,12,7,8,6,5,18,19,20,21,9,16,15,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s5s7;s5s8;s4;s12;s13;s1s2;s15;s14;s16;s16;s3s18;s3s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000207089 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H30NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2723999999997 1 1 AuxInfo=1/0/N:17,14,13,26,27,28,29,22,23,24,25,10,11,12,7,8,6,5,18,19,20,21,9,16,15,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s5s7;s5s8;s4;s12;s13;s1s2;s15;s14;s16;s16;s3s18;s3s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17266.inp" -scrdir="/scratch/" chk=000207089-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207089 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 14 12 12 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 14.0030740 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 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 2 0 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| 0.000667 0.000113 0.069018 0.022435 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.074063e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2891.9963650965 350 816 350 105 105 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 C25H30NO3(1+) 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 0 362.2723999999997 AuxInfo=1/0/N:17,14,13,26,27,28,29,22,23,24,25,10,11,12,7,8,6,5,18,19,20,21,9,16,15,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3,25.3,26.4,27.1/rA:59OO1ON4CCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s5s7;s5s8;s4;s12;s13;s1s2;s15;s14;s16;s16;s3s18;s3s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2388178 0.1227308 0.0981534 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= 23607 LenP2D= 71790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.08D-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= 331 332 333 333 334 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1248.72542082995 -1248.68466794381 0.040752886138 -1249.04097209893 -0.356304155117 -1249.11306419741 -0.072092098479 -1249.21773403404 -0.104669836632 -1249.22458098361 -0.006846949569 -1249.22613959832 -0.001558614707 -1249.22642783472 -0.000288236403 -1249.22644481348 -0.000016978755 -1249.22614622673 0.000298586743 -1249.22616262027 -0.000016393536 -1249.22615313574 0.000009484533 -1249.22616464748 -0.000011511744 -1249.22616504606 -0.000000398581 -1249.22616505297 -0.000000006913 -1249.22616505359 -0.000000000621 -1249.22616505367 -0.000000000071 -1249.22616505372 -0.000000000050 -1249.22616505 18 1.242898547628e+03 -8.666401257780e+03 3.282280180002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390952 IEndB= 390952 NGot= 402653184 MDV= 402401723 LenX= 402401723 LenY= 402278782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652240 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 4.52D+02 7.53D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 1.19D+02 3.22D+00. 177 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 4.65D-01 5.30D-02. 177 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 1.57D-04 7.52D-04. 99 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 2.31D-08 1.30D-05. 8 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 2.51D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 2.25D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 818 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.500 -16.839 286.746 -45.211 -1.874 215.032 482.511 -35.408 520.916 -120.515 -28.847 433.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20246.300S Thu Nov 9 15:23:25 2017 -18.92503 -18.89571 -18.87822 -14.26179 -10.14178 -10.10271 -10.09713 -10.09261 -10.09068 -10.08829 -10.06446 -10.05448 -10.04945 -10.04783 -10.03930 -10.03883 -10.02981 -10.02327 -10.00977 -10.00906 -10.00628 -10.00594 -10.00300 -10.00217 -9.99010 -9.98558 -9.98502 -9.98170 -9.97958 -1.12800 -1.08049 -1.07232 -1.04952 -0.90341 -0.88508 -0.87129 -0.85267 -0.85082 -0.84788 -0.82764 -0.78703 -0.78508 -0.76898 -0.75408 -0.74769 -0.73489 -0.72819 -0.71495 -0.69453 -0.66566 -0.66411 -0.64676 -0.63964 -0.62693 -0.62045 -0.61795 -0.61319 -0.60056 -0.58601 -0.58149 -0.56559 -0.55743 -0.54988 -0.54333 -0.53261 -0.52939 -0.52664 -0.52092 -0.51413 -0.50979 -0.50615 -0.50411 -0.50328 -0.49776 -0.49209 -0.48819 -0.48423 -0.48057 -0.47326 -0.47083 -0.46734 -0.46128 -0.45475 -0.44930 -0.44120 -0.43656 -0.43370 -0.42657 -0.42526 -0.42230 -0.41752 -0.41545 -0.41339 -0.40315 -0.40152 -0.39546 -0.38897 -0.38653 -0.37937 -0.36779 -0.34969 -0.32430 -0.31756 -0.30628 -0.27756 -0.17059 -0.13835 -0.12967 -0.12209 -0.11925 -0.10537 -0.08650 -0.07698 -0.06830 -0.06473 -0.05771 -0.05168 -0.04386 -0.03627 -0.03301 -0.02446 -0.02294 -0.01625 -0.00800 -0.00193 -0.00068 0.00517 0.00555 0.00866 0.01160 0.01812 0.02292 0.02513 0.03031 0.03498 0.03901 0.04508 0.04882 0.05120 0.05383 0.05529 0.05931 0.06263 0.06488 0.06714 0.07024 0.07209 0.07527 0.07734 0.07946 0.09070 0.09276 0.09455 0.10162 0.10202 0.10317 0.10813 0.11002 0.11598 0.12047 0.12828 0.13052 0.13636 0.14223 0.14482 0.14895 0.15491 0.15750 0.16328 0.16448 0.16880 0.17645 0.18109 0.18381 0.18583 0.19161 0.19977 0.20163 0.20362 0.20991 0.21140 0.21513 0.21831 0.22159 0.22350 0.22548 0.23837 0.24061 0.24347 0.25576 0.26190 0.26313 0.26662 0.27289 0.27496 0.27958 0.28070 0.28278 0.28451 0.29026 0.29658 0.29836 0.30110 0.30473 0.30664 0.31023 0.32306 0.32614 0.33127 0.33553 0.33737 0.33862 0.33916 0.35200 0.35718 0.36573 0.37375 0.37591 0.38215 0.38590 0.39266 0.39546 0.40311 0.40717 0.41059 0.41787 0.42488 0.42985 0.44712 0.45074 0.46428 0.46937 0.47109 0.48435 0.49586 0.50933 0.52204 0.52750 0.53422 0.53900 0.54307 0.55177 0.56015 0.56718 0.59413 0.60381 0.61515 0.61879 0.63350 0.64174 0.65573 0.67009 0.70643 0.71809 0.72911 0.73260 0.73796 0.74343 0.77010 0.77282 0.78731 0.79458 0.80023 0.81712 0.82261 0.83001 0.84024 0.84457 0.85367 0.85834 0.86355 0.87170 0.87342 0.88583 0.89534 0.90566 0.91406 0.92193 0.92739 0.93329 0.93986 0.94918 0.96114 0.96960 0.97736 0.99336 1.00273 1.00951 1.01868 1.02372 1.02874 1.03590 1.04717 1.06412 1.07847 1.08141 1.08252 1.09316 1.11164 1.12188 1.12511 1.13509 1.15360 1.16151 1.18103 1.18855 1.22076 1.22682 1.24213 1.24678 1.25818 1.28828 1.32456 1.37971 1.39492 1.41154 1.43249 1.58733 1.62031 1.70913 1.75551 22.18852 22.29244 22.30683 22.36360 22.39554 22.41938 22.44199 22.45323 22.45562 22.46186 22.47988 22.49064 22.50173 22.51073 22.52480 22.53494 22.54615 22.55255 22.55552 22.57790 22.59219 22.59584 22.62408 22.68952 22.70432 31.35367 41.43050 41.44189 41.48985 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 N C C 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 -0.277690 -0.191104 -0.270005 -0.097307 -0.172022 -0.429334 -0.397820 -0.377607 -0.083146 -0.472126 -0.489661 -0.341454 -0.376189 -0.348758 0.265650 -0.521947 -0.679335 0.393932 0.312215 0.142254 0.135972 -0.392920 -0.385836 -0.356726 -0.361624 -0.246302 -0.276701 -0.208960 -0.219584 0.277719 0.305474 0.293422 0.266233 0.324884 0.272289 0.283576 0.306447 0.247424 0.270460 0.268475 0.253011 0.255246 0.257239 0.232071 0.224871 0.208647 0.205675 0.294220 0.219292 0.212771 0.242495 0.238719 0.244779 0.266992 0.273924 0.242128 0.243517 0.246351 0.245786 1.00000 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 N C C C C C C C C C C C C C C C C C C C C C C C C C -0.277690 -0.191104 -0.270005 -0.097307 0.105697 0.169561 0.193296 0.178258 0.223301 0.045758 0.031824 0.171031 0.080754 0.065564 0.265650 -0.227726 -0.004778 0.393932 0.312215 0.142254 0.135972 -0.154201 -0.141057 -0.089734 -0.087699 -0.004174 -0.033184 0.037391 0.026202 1.00000 -4.95497467e+00 -1.23794148e+00 4.52822100e-02 3.07500387e+02 -1.68391719e+01 2.86746314e+02 -4.52105037e+01 -1.87393396e+00 2.15032369e+02 -10.8339 -0.0008 -0.0003 0.0006 1.9893 9.5021 15.5165 24.6410 38.3171 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 14.8441 24.6407 38.3060 45.2537 52.1363 57.6015 72.3803 80.4216 95.0451 107.9909 123.3205 140.6513 156.5738 194.1084 200.5022 209.0326 222.3885 240.4825 259.3099 268.5247 271.1326 281.0057 296.8422 318.8145 337.6115 367.7023 391.6734 397.1660 420.6853 434.2910 455.8373 457.2280 467.9840 516.8371 523.0049 526.6169 537.6949 571.1350 588.2670 595.3042 609.8254 645.8063 659.7650 684.4846 699.2285 720.9266 731.1102 738.9421 763.2177 766.7252 771.2259 785.9447 791.0160 813.7693 818.6825 828.0615 839.0529 861.1326 868.9324 869.1749 882.1076 890.5550 892.7507 896.8235 905.5495 924.4279 943.3343 950.1997 952.0333 953.3243 964.3411 985.6715 986.0419 990.7856 1023.5281 1028.0580 1030.4300 1041.9977 1045.1265 1058.3152 1061.4240 1068.1285 1078.2697 1089.3048 1106.0511 1107.7273 1122.9705 1138.4142 1152.3820 1164.8535 1168.5764 1173.3007 1180.3466 1190.8724 1197.1849 1212.0218 1215.5618 1219.5987 1237.0247 1239.1449 1246.9180 1251.5872 1273.5688 1281.1139 1284.0526 1285.2799 1296.6129 1303.7928 1310.7651 1316.0826 1319.7638 1328.3357 1333.7593 1341.0961 1345.7235 1348.9986 1375.7273 1376.6076 1387.1936 1388.9174 1392.4399 1401.2000 1441.0919 1449.0066 1451.7747 1460.5964 1468.2661 1469.2143 1469.8004 1472.0213 1476.2642 1478.0180 1479.7197 1481.3570 1487.3311 1493.8066 1580.5271 1600.5708 1605.9562 1628.1941 1644.7360 2976.6334 2984.6851 2995.8772 3006.2933 3020.8603 3023.3380 3026.8813 3031.4933 3032.3276 3033.7785 3045.9805 3054.0448 3056.4449 3077.5757 3079.8974 3084.4237 3085.0464 3092.7384 3096.6863 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