Gaussian 09 GINC-KIMIK2068 CBGUSER 000198823 EM64L-G09RevD.01 3-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 343.6978999999998 0 1 AuxInfo=1/0/N:23,26,20,14,15,22,12,10,19,9,11,24,16,17,25,7,8,5,18,21,13,4,6,1,2,3/CRV:12.3,13.3,14.3,19.3,20.3,25.1/rA:59ClO1OCCCCCCCCCCCCC3C3C3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s5;s6s10;s8s9;s8;s4;s6;s7;s2s6;s13;s13;s13;s1s16s18;s19;s15;s18;s3s22s24;s17;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s19;s19;s20;s20;s20;s22;s22;s23;s23;s23;s24;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25494.inp" -scrdir="/scratch/" chk=000198823.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 000198823 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 0 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 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 25 26 26 26 21 17 25 59 5 6 9 14 7 10 27 11 15 17 8 16 28 12 13 29 12 30 31 11 32 33 34 35 36 37 18 19 20 38 39 40 23 41 42 21 43 26 21 24 22 44 45 46 47 48 25 49 50 51 52 53 25 54 55 56 57 58 1.7332 1.2119 1.4352 0.9784 1.5655 1.5759 1.5415 1.541 1.5358 1.5355 1.1204 1.562 1.5442 1.5374 1.5596 1.5014 1.127 1.541 1.5626 1.1206 1.5398 1.1061 1.1087 1.5447 1.1013 1.1029 1.1078 1.1025 1.1065 1.1097 1.5356 1.5524 1.5401 1.0976 1.094 1.0979 1.5267 1.1075 1.1101 1.3393 1.0897 1.5057 1.472 1.3394 1.5275 1.1096 1.1092 1.0963 1.0945 1.0961 1.5374 1.1077 1.1062 1.0959 1.0987 1.0959 1.5056 1.0909 1.1166 1.0986 1.0994 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A123 A124 25 5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 11 11 15 5 5 5 8 8 16 7 7 7 12 12 13 4 4 4 12 12 30 5 5 5 11 11 32 6 6 6 10 10 34 8 8 8 9 9 36 8 8 8 18 18 19 4 4 4 38 38 39 6 6 6 23 23 41 7 7 21 2 2 6 13 13 21 13 13 13 22 22 44 13 13 13 46 46 47 1 1 16 19 19 19 25 25 49 15 15 15 51 51 52 18 18 25 3 3 3 22 22 24 17 17 17 56 56 57 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 59 6 9 14 9 14 14 7 10 27 10 27 27 11 15 17 15 17 17 8 16 28 16 28 28 12 13 29 13 29 29 12 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 18 19 20 19 20 20 38 39 40 39 40 40 23 41 42 41 42 42 21 43 43 6 26 26 21 24 24 22 44 45 44 45 45 46 47 48 47 48 48 16 18 18 25 49 50 49 50 50 51 52 53 52 53 53 25 54 54 22 24 55 24 55 55 56 57 58 57 58 58 110.7007 101.1688 108.2073 112.2292 117.3145 108.637 109.1505 110.1 103.6513 108.5038 119.4304 107.4751 107.259 102.7219 112.9474 111.0546 110.5736 110.8878 108.5941 106.9542 113.8859 108.712 112.3452 108.6304 106.1808 109.5964 110.9157 107.9566 114.3408 107.5394 106.1984 110.7244 110.6778 110.1237 109.3055 110.0914 105.8027 104.4346 111.8251 111.6971 111.547 111.0504 106.401 108.1709 110.2466 110.8958 110.9116 111.1423 105.4867 111.7504 110.2012 109.5387 110.035 109.4393 105.6934 105.3177 111.3705 112.0492 112.0437 108.5573 107.5283 112.0435 112.1031 111.3503 107.2672 106.5637 107.195 113.4161 110.1042 108.6684 109.3951 109.2185 105.7471 121.2828 116.2034 122.4331 122.0157 120.6304 117.3525 113.7272 124.3514 121.6898 114.3264 109.7649 109.5278 109.4905 108.4308 104.8655 112.2199 111.4062 111.2975 107.4488 106.3364 107.8655 119.4684 116.4079 124.0842 111.0106 109.919 110.6672 109.3201 109.4517 106.3555 112.4063 111.5684 111.0862 106.7987 107.416 107.2873 122.9218 122.6517 114.409 110.8149 110.7451 101.5716 110.8556 111.0912 111.4399 110.7185 112.8405 110.7913 107.4785 106.6282 108.1222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 59 59 59 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 9 9 9 4 4 4 10 10 10 27 27 27 4 4 4 7 7 7 27 27 27 4 4 4 15 15 15 17 17 17 4 4 4 11 11 11 17 17 17 4 4 11 11 15 15 5 5 5 16 16 16 28 28 28 5 5 8 8 28 28 7 7 7 13 13 13 29 29 29 7 7 7 12 12 12 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 8 8 19 19 20 20 8 8 8 18 18 18 20 20 20 8 8 8 18 18 18 19 19 19 6 6 6 41 41 41 42 42 42 7 7 43 43 2 2 2 6 6 6 13 13 24 24 13 13 21 21 13 13 13 44 44 44 45 45 45 19 19 19 49 49 49 50 50 50 18 18 18 54 54 54 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 21 21 21 21 24 24 24 24 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 22 24 55 7 10 27 7 10 27 7 10 27 11 15 17 11 15 17 11 15 17 12 30 31 12 30 31 12 30 31 38 39 40 38 39 40 38 39 40 8 16 28 8 16 28 8 16 28 11 32 33 11 32 33 11 32 33 10 34 35 10 34 35 10 34 35 23 41 42 23 41 42 23 41 42 2 26 2 26 2 26 12 13 29 12 13 29 12 13 29 21 43 21 43 21 43 9 36 37 9 36 37 9 36 37 18 19 20 18 19 20 18 19 20 8 36 37 8 36 37 8 36 37 6 34 35 6 34 35 6 34 35 21 24 21 24 21 24 22 44 45 22 44 45 22 44 45 46 47 48 46 47 48 46 47 48 51 52 53 51 52 53 51 52 53 1 18 1 18 56 57 58 56 57 58 1 16 1 16 25 54 25 54 25 49 50 25 49 50 25 49 50 3 24 55 3 24 55 3 24 55 3 22 55 3 22 55 -69.4851 53.9693 172.4283 173.6684 44.8154 -68.9657 -62.4604 168.6866 54.9055 58.0367 -70.8164 175.4025 -37.8418 81.2886 -156.4337 -155.2562 -36.1258 86.1518 80.4228 -160.4468 -38.1691 56.6466 -64.7271 178.6385 170.1857 48.812 -67.8224 -65.752 172.8743 56.2399 69.2334 -170.0973 -50.009 -41.7848 78.8845 -161.0272 -170.8169 -50.1476 69.9408 64.1765 -171.0946 -52.9448 -176.1528 -51.4239 66.7259 -53.8261 70.9028 -170.9474 -33.6414 -154.4119 86.4642 -156.5345 82.695 -36.4289 81.0322 -39.7383 -158.8622 18.0835 -103.3471 140.2004 -102.6914 135.8781 19.4256 136.7925 15.3619 -101.0906 -179.533 57.5186 -57.8677 -65.0543 171.9973 56.611 56.8213 -66.1271 178.4866 113.1337 -67.2789 -0.412 179.1754 -122.0956 57.4918 -60.9107 171.9018 55.9388 173.4279 46.2404 -69.7226 56.2644 -70.9231 173.1138 -139.4572 43.7315 -17.6646 165.5241 100.9501 -75.8612 57.7228 -64.9494 179.1757 -177.0399 60.2879 -55.587 -59.3889 177.9389 62.064 -62.4856 175.843 55.3508 172.9753 51.3039 -69.1882 54.5606 -67.1108 172.397 -55.9023 66.8646 -177.4127 66.2773 -170.9558 -55.2331 -177.9132 -55.1462 60.5765 9.4359 130.4546 -112.5297 130.3914 -108.5899 8.4258 -111.1025 9.9162 126.9319 51.7457 -122.7887 172.9789 -1.5555 -68.4216 117.0439 89.215 -34.2567 -148.8825 -28.4623 -151.9341 93.4402 -147.6689 88.8594 -25.7664 -57.7891 62.7447 -176.8249 58.0993 178.633 -60.9366 179.5124 -59.9538 60.4766 -62.9946 56.9476 176.6101 60.3437 -179.7142 -60.0517 175.6481 -64.4097 55.2528 -174.6664 7.704 1.9436 -175.686 96.5642 -142.922 -21.5266 -83.0292 37.4846 158.88 155.8601 -26.4439 -29.4424 148.2535 4.0402 -177.5645 -170.0781 8.3172 55.5675 176.6411 -66.1777 179.1868 -59.7396 57.4416 -66.934 54.1395 171.3207 72.1293 -51.2615 -175.7456 -49.2961 -172.6869 62.8291 -165.4179 71.1913 -53.2927 -100.5011 22.9298 147.2155 80.9826 -155.5865 -31.3008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 25651 NPrTT= 126897 LenC2= 22309 LenP2D= 69093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.34D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00179 0.00235 0.00243 0.00380 0.00436 0.00462 0.00507 0.00613 0.00617 0.00842 0.00910 0.00969 0.01080 0.01154 0.01397 0.01498 0.01557 0.01800 0.01846 0.02078 0.02408 0.02576 0.02843 0.03041 0.03283 0.03470 0.03505 0.03653 0.03869 0.04084 0.04341 0.04417 0.04520 0.04704 0.04733 0.04793 0.04823 0.04889 0.04975 0.05018 0.05113 0.05206 0.05265 0.05309 0.05336 0.05353 0.05415 0.05465 0.05570 0.05587 0.05611 0.05737 0.05777 0.06014 0.06145 0.06604 0.06758 0.06907 0.07092 0.07249 0.07385 0.07526 0.07702 0.07832 0.07858 0.08171 0.08203 0.08301 0.08528 0.08611 0.08781 0.08981 0.10145 0.10438 0.11276 0.12166 0.12432 0.12723 0.13734 0.14272 0.14627 0.15134 0.15643 0.15857 0.15869 0.15998 0.15999 0.16000 0.16001 0.16003 0.16012 0.16047 0.16109 0.16118 0.16148 0.16315 0.16425 0.16865 0.17383 0.18325 0.18788 0.19224 0.20181 0.20644 0.21608 0.22345 0.23005 0.24395 0.25037 0.25636 0.25659 0.26180 0.26443 0.26674 0.27170 0.27302 0.27561 0.27837 0.27988 0.28352 0.28437 0.28662 0.28794 0.28969 0.29069 0.29552 0.29882 0.30892 0.30963 0.31186 0.31498 0.31537 0.31675 0.31891 0.32153 0.32559 0.32626 0.32642 0.32686 0.32843 0.32847 0.32877 0.32980 0.33012 0.33037 0.33299 0.33408 0.33518 0.33577 0.33610 0.33809 0.33883 0.33902 0.33994 0.34096 0.34124 0.34198 0.34258 0.34277 0.34348 0.34454 0.34710 0.34849 0.35001 0.39341 0.41194 0.51603 0.54848 0.55499 0.92747 RFO step: Lambda=-1.33539814D-07. 1 2 0.00114055 0.00000085 0.00000072 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 A123 A124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 3.49186 2.38384 2.82203 1.87321 2.96579 3.05333 2.93489 2.94326 2.92579 2.91111 2.10124 2.97885 2.95947 2.93340 2.95120 2.86681 2.10208 2.92989 2.98988 2.10429 2.94448 2.09293 2.09392 2.95003 2.08688 2.09180 2.08424 2.08575 2.09241 2.08974 2.92712 2.95226 2.94992 2.08401 2.09020 2.08372 2.92248 2.09081 2.09301 2.56896 2.07029 2.88948 2.78382 2.58739 2.90881 2.08584 2.09647 2.08225 2.09017 2.08852 2.91297 2.08843 2.09415 2.08968 2.08672 2.08882 2.85499 2.07215 2.08661 2.09166 2.08400 2.08145 1.88762 1.75254 1.88392 1.95535 2.06488 1.89057 1.91241 1.95613 1.81325 1.86910 2.08436 1.85605 1.87439 1.79270 1.95897 1.93193 1.94539 1.94004 1.89423 1.90099 1.97543 1.87047 1.95785 1.89406 1.86108 1.91920 1.92473 1.85748 2.03498 1.86251 1.85454 1.95587 1.91817 1.94361 1.88243 1.89203 1.86861 1.80885 1.96394 1.93142 1.94809 1.94258 1.87038 1.88898 1.91631 1.91803 1.95347 1.92074 1.86642 1.95131 1.92747 1.92240 1.92297 1.87780 1.85901 1.84244 1.98768 1.93848 1.92835 1.90218 1.86428 1.95666 1.92698 1.96100 1.86940 1.88105 1.86394 2.00487 1.91430 1.89603 1.89266 1.89612 1.85392 2.12347 2.06102 2.09859 2.12944 2.08131 2.07243 1.98362 2.16271 2.13470 1.99741 1.91763 1.88917 1.93582 1.87802 1.83783 1.96999 1.92588 1.91927 1.89460 1.87170 1.87946 2.06020 2.05591 2.16548 1.91767 1.92676 1.94032 1.89899 1.90100 1.87815 1.95476 1.95583 1.92479 1.87063 1.87841 1.87567 2.15056 2.08209 2.04799 1.94913 1.95348 1.78645 1.93719 1.92024 1.91166 1.91643 1.96145 1.90540 1.86871 1.88678 1.92345 -1.45829 0.72582 2.77133 3.08319 0.80948 -1.17091 -1.02717 2.98231 1.00192 1.07986 -1.19385 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0.00021 0.00046 0.00045 -0.00001 -0.00019 -0.00013 0.00026 0.00008 0.00014 0.00020 0.00002 0.00008 0.00050 0.00039 0.00058 0.00040 0.00029 0.00048 0.00044 0.00033 0.00052 0.00034 0.00050 0.00038 0.00051 0.00068 0.00056 0.00036 0.00052 0.00040 -0.00137 -0.00153 -0.00168 -0.00156 -0.00172 -0.00187 -0.00163 -0.00180 -0.00194 -0.00065 -0.00084 -0.00056 -0.00076 -0.00083 -0.00103 0.00104 0.00107 0.00097 0.00084 0.00087 0.00077 0.00102 0.00105 0.00095 -0.00047 -0.00046 -0.00045 -0.00025 -0.00024 -0.00023 -0.00038 -0.00037 -0.00036 -0.00126 -0.00119 -0.00124 -0.00131 -0.00124 -0.00129 -0.00131 -0.00124 -0.00129 -0.00013 -0.00028 -0.00011 -0.00027 0.00270 0.00272 0.00238 0.00199 0.00201 0.00167 0.00035 0.00049 0.00054 0.00069 0.00007 -0.00001 -0.00014 -0.00022 -0.00031 -0.00029 -0.00036 -0.00021 -0.00019 -0.00026 -0.00034 -0.00033 -0.00040 -0.00061 -0.00044 -0.00071 -0.00056 -0.00039 -0.00067 -0.00052 -0.00035 -0.00062 0.00082 0.00056 0.00075 0.00089 0.00063 0.00082 3.49191 2.38383 2.82227 1.87317 2.96570 3.05327 2.93493 2.94334 2.92588 2.91114 2.10125 2.97874 2.95959 2.93336 2.95127 2.86676 2.10205 2.92979 2.98997 2.10430 2.94454 2.09293 2.09391 2.95006 2.08689 2.09180 2.08426 2.08572 2.09242 2.08973 2.92723 2.95235 2.95000 2.08403 2.09013 2.08368 2.92243 2.09084 2.09300 2.56898 2.07025 2.88945 2.78369 2.58739 2.90885 2.08580 2.09648 2.08223 2.09014 2.08851 2.91287 2.08842 2.09418 2.08965 2.08671 2.08883 2.85483 2.07213 2.08662 2.09159 2.08404 2.08145 1.88769 1.75251 1.88394 1.95516 2.06498 1.89075 1.91232 1.95606 1.81324 1.86919 2.08423 1.85613 1.87446 1.79254 1.95875 1.93227 1.94529 1.94023 1.89421 1.90085 1.97539 1.87040 1.95786 1.89417 1.86123 1.91911 1.92499 1.85734 2.03499 1.86251 1.85450 1.95600 1.91830 1.94355 1.88233 1.89199 1.86854 1.80902 1.96366 1.93157 1.94815 1.94256 1.87030 1.88897 1.91624 1.91817 1.95336 1.92098 1.86623 1.95139 1.92751 1.92240 1.92305 1.87766 1.85894 1.84260 1.98766 1.93858 1.92836 1.90212 1.86408 1.95667 1.92710 1.96086 1.86939 1.88112 1.86389 2.00502 1.91418 1.89597 1.89267 1.89616 1.85390 2.12341 2.06102 2.09865 2.12951 2.08114 2.07254 1.98363 2.16272 2.13468 1.99751 1.91773 1.88923 1.93568 1.87789 1.83784 1.97000 1.92587 1.91928 1.89460 1.87168 1.87947 2.05996 2.05587 2.16577 1.91765 1.92671 1.94039 1.89903 1.90101 1.87808 1.95480 1.95589 1.92479 1.87063 1.87837 1.87560 2.15049 2.08211 2.04804 1.94895 1.95346 1.78642 1.93719 1.92029 1.91185 1.91683 1.96134 1.90536 1.86858 1.88687 1.92326 -1.45988 0.72406 2.76977 3.08305 0.80955 -1.17095 -1.02722 2.98247 1.00197 1.07960 -1.19390 3.10879 -0.62619 1.46500 -2.69873 -2.66909 -0.57790 1.54155 1.42544 -2.76656 -0.64711 0.96280 -1.13003 3.08552 2.93446 0.84164 -1.22600 -1.17060 3.01976 0.95212 1.13560 -3.06469 -0.98601 -0.78146 1.30144 -2.90307 -3.05730 -0.97441 1.10427 1.06255 -3.03020 -0.98330 -3.09585 -0.90541 1.14148 -0.97452 1.21592 -3.02037 -0.66718 -2.77441 1.41703 -2.86148 1.31447 -0.77727 1.30953 -0.79771 -2.88945 0.23815 -1.89861 2.33647 -1.86235 2.28408 0.23597 2.30510 0.16834 -1.87976 -3.08970 1.05684 -0.96244 -1.08997 3.05657 1.03729 1.05237 -1.08428 -3.10356 1.83261 -1.30997 -0.14810 2.99250 -2.29350 0.84710 -1.01154 3.00361 0.99928 3.07104 0.80301 -1.20132 1.01914 -1.24889 3.02996 -2.41022 0.74701 -0.25074 2.90649 1.82070 -1.30526 0.97848 -1.16950 3.06519 -3.09731 1.03789 -1.01060 -1.02906 3.10614 1.05765 -1.11423 3.05039 0.94504 2.96448 0.84592 -1.25943 0.89189 -1.22667 2.95117 -0.97342 1.17709 -3.08629 1.14028 -2.99239 -0.97259 -3.12546 -0.97494 1.04486 0.25465 2.36857 -1.84192 2.37233 -1.79693 0.27576 -1.82202 0.29190 2.36460 0.89257 -2.17986 3.04913 -0.02330 -1.19100 2.01975 1.49644 -0.69457 -2.69291 -0.57375 -2.76476 1.52009 -2.64017 1.45201 -0.54633 -1.01054 1.11264 -3.09973 1.01231 3.13549 -1.07688 3.09579 -1.06421 1.00660 -1.02858 1.07452 -3.12001 1.11962 -3.06047 -0.97181 3.12746 -1.05263 1.03602 3.11180 0.03218 -0.04576 -3.12538 1.76550 -2.43971 -0.30043 -1.37513 0.70285 2.84212 2.81861 -0.38482 -0.39089 2.68886 0.14830 -3.07204 -2.91833 0.14452 1.04715 -3.14155 -1.05858 -3.05447 -0.95998 1.12299 -1.05300 1.04149 3.12446 1.30898 -0.88397 -3.00297 -0.80225 -2.99520 1.16898 -2.84487 1.24537 -0.87363 -1.86687 0.32355 2.44750 1.35203 -2.74073 -0.61679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.005062 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.856523e-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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 25 26 26 26 21 17 25 59 5 6 9 14 7 10 27 11 15 17 8 16 28 12 13 29 12 30 31 11 32 33 34 35 36 37 18 19 20 38 39 40 23 41 42 21 43 26 21 24 22 44 45 46 47 48 25 49 50 51 52 53 25 54 55 56 57 58 1.8478 1.2615 1.4934 0.9913 1.5694 1.6158 1.5531 1.5575 1.5483 1.5405 1.1119 1.5763 1.5661 1.5523 1.5617 1.5171 1.1124 1.5504 1.5822 1.1135 1.5581 1.1075 1.1081 1.5611 1.1043 1.1069 1.1029 1.1037 1.1073 1.1058 1.549 1.5623 1.561 1.1028 1.1061 1.1027 1.5465 1.1064 1.1076 1.3594 1.0956 1.529 1.4731 1.3692 1.5393 1.1038 1.1094 1.1019 1.1061 1.1052 1.5415 1.1051 1.1082 1.1058 1.1042 1.1054 1.5108 1.0965 1.1042 1.1069 1.1028 1.1015 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A123 A124 25 5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 11 11 15 5 5 5 8 8 16 7 7 7 12 12 13 4 4 4 12 12 30 5 5 5 11 11 32 6 6 6 10 10 34 8 8 8 9 9 36 8 8 8 18 18 19 4 4 4 38 38 39 6 6 6 23 23 41 7 7 21 2 2 6 13 13 21 13 13 13 22 22 44 13 13 13 46 46 47 1 1 16 19 19 19 25 25 49 15 15 15 51 51 52 18 18 25 3 3 3 22 22 24 17 17 17 56 56 57 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 59 6 9 14 9 14 14 7 10 27 10 27 27 11 15 17 15 17 17 8 16 28 16 28 28 12 13 29 13 29 29 12 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 18 19 20 19 20 20 38 39 40 39 40 40 23 41 42 41 42 42 21 43 43 6 26 26 21 24 24 22 44 45 44 45 45 46 47 48 47 48 48 16 18 18 25 49 50 49 50 50 51 52 53 52 53 53 25 54 54 22 24 55 24 55 55 56 57 58 57 58 58 108.1525 100.4134 107.9409 112.0331 118.3091 108.3216 109.5729 112.0781 103.8913 107.0915 119.4248 106.3439 107.3948 102.7144 112.2408 110.6917 111.4626 111.1561 108.5315 108.9185 113.1838 107.17 112.1764 108.5217 106.6323 109.9623 110.2791 106.4256 116.596 106.7141 106.2576 112.0633 109.903 111.3604 107.8551 108.4055 107.0634 103.6395 112.5255 110.6622 111.6172 111.3019 107.1646 108.2308 109.7962 109.895 111.9255 110.0506 106.9379 111.802 110.4358 110.1455 110.1782 107.59 106.5133 105.5641 113.8857 111.0665 110.4863 108.9871 106.8151 112.1083 110.4078 112.3568 107.1088 107.7761 106.7961 114.8706 109.6812 108.6344 108.4417 108.6399 106.2217 121.6658 118.0876 120.2406 122.0077 119.2505 118.7418 113.6529 123.9139 122.3092 114.4433 109.8719 108.2415 110.9146 107.6028 105.2996 112.8721 110.3445 109.9659 108.5524 107.2407 107.6853 118.0409 117.7948 124.0729 109.8743 110.395 111.1721 108.8041 108.919 107.6099 111.9996 112.0608 110.2822 107.179 107.625 107.4679 123.2181 119.2952 117.341 111.6769 111.9262 102.356 110.993 110.0215 109.5298 109.8035 112.3828 109.1713 107.0694 108.1046 110.2054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 59 59 59 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 9 9 9 4 4 4 10 10 10 27 27 27 4 4 4 7 7 7 27 27 27 4 4 4 15 15 15 17 17 17 4 4 4 11 11 11 17 17 17 4 4 11 11 15 15 5 5 5 16 16 16 28 28 28 5 5 8 8 28 28 7 7 7 13 13 13 29 29 29 7 7 7 12 12 12 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 8 8 19 19 20 20 8 8 8 18 18 18 20 20 20 8 8 8 18 18 18 19 19 19 6 6 6 41 41 41 42 42 42 7 7 43 43 2 2 2 6 6 6 13 13 24 24 13 13 21 21 13 13 13 44 44 44 45 45 45 19 19 19 49 49 49 50 50 50 18 18 18 54 54 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 25 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 21 21 21 21 24 24 24 24 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 22 24 55 7 10 27 7 10 27 7 10 27 11 15 17 11 15 17 11 15 17 12 30 31 12 30 31 12 30 31 38 39 40 38 39 40 38 39 40 8 16 28 8 16 28 8 16 28 11 32 33 11 32 33 11 32 33 10 34 35 10 34 35 10 34 35 23 41 42 23 41 42 23 41 42 2 26 2 26 2 26 12 13 29 12 13 29 12 13 29 21 43 21 43 21 43 9 36 37 9 36 37 9 36 37 18 19 20 18 19 20 18 19 20 8 36 37 8 36 37 8 36 37 6 34 35 6 34 35 6 34 35 21 24 21 24 21 24 22 44 45 22 44 45 22 44 45 46 47 48 46 47 48 46 47 48 51 52 53 51 52 53 51 52 53 1 18 1 18 56 57 58 56 57 58 1 16 1 16 25 54 25 54 25 49 50 25 49 50 25 49 50 3 24 55 3 24 55 3 24 55 3 22 55 3 22 -83.5538 41.5862 158.7855 176.6536 46.3797 -67.0882 -58.8526 170.8735 57.4056 61.8715 -68.4024 178.1297 -35.8253 84.0096 -154.5574 -152.873 -33.038 88.395 81.7327 -158.4323 -36.9993 55.1831 -64.7243 176.8066 168.15 48.2427 -70.2265 -67.0672 173.0255 54.5563 65.1726 -175.4911 -56.387 -44.6684 74.6679 -166.2281 -175.0537 -55.7174 63.3867 60.8561 -173.6336 -56.3612 -177.3928 -51.8824 65.3899 -55.8529 69.6575 -173.0702 -38.2724 -159.0056 81.136 -164.0072 75.2596 -44.5988 74.9775 -45.7557 -165.6141 13.5649 -108.8731 133.7688 -106.8084 130.7536 13.3956 131.9708 9.5328 -107.8253 -177.0392 60.5411 -55.1624 -62.4399 175.1405 59.437 60.2982 -62.1215 -177.825 105.0456 -75.0527 -8.435 171.4666 -131.3583 48.5433 -57.9372 172.1216 57.2818 175.9688 46.0276 -68.8122 58.418 -71.5232 173.637 -138.1208 42.776 -14.3792 166.5175 104.2921 -74.8111 56.0634 -66.9965 175.6303 -177.4778 59.4623 -57.911 -58.9726 177.9675 60.5943 -63.8696 174.7525 54.1139 169.8291 48.4513 -72.1873 51.0764 -70.3015 169.0599 -55.7925 67.4135 -176.8532 65.3038 -171.4903 -55.757 -179.096 -55.8901 59.8432 14.6686 135.7969 -105.4381 136.0138 -102.8579 15.9071 -104.3006 16.8277 135.5927 51.1778 -124.8484 174.7348 -1.2914 -68.1916 115.7822 85.6798 -39.8576 -154.3483 -32.9214 -158.4588 87.0505 -151.3291 83.1335 -31.3572 -57.8728 63.7763 -177.5757 58.0153 179.6644 -61.6876 177.3976 -60.9533 57.6947 -58.8607 61.6335 -178.6927 64.2248 -175.281 -55.6072 179.2654 -60.2404 59.4334 178.3004 1.86 -2.6154 -179.0558 101.0013 -139.9408 -17.3498 -78.9031 40.1548 162.7458 161.4745 -22.077 -22.4272 154.0212 8.4931 -176.0145 -167.1996 8.2929 60.0146 -179.9807 -60.6313 -174.9962 -54.9916 64.3579 -60.313 59.6917 179.0411 75.0336 -50.6227 -172.0168 -45.9334 -171.5896 67.0162 -162.9695 71.3743 -50.0199 -107.0107 18.5062 140.1884 77.4146 -157.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.6978999999998 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0.14044 0.13845 -0.07540 -0.01181 -0.02037 -0.13164 -0.15781 -0.33442 0.04714 -0.13489 -0.14462 0.15252 0.01304 -0.06405 -0.30919 -0.34297 0.37655 0.23090 -0.45917 0.19871 -0.17504 0.24940 0.04243 0.27164 0.05620 0.18731 0.05039 -0.25002 0.06111 -0.24987 -0.01394 0.01624 0.09708 -0.10262 -0.09370 0.01066 -0.02077 -0.03313 0.14236 -0.10192 -0.07757 0.08286 -0.03530 -0.05274 0.00338 -0.05945 0.05424 -0.07472 -0.16371 0.06173 -0.13096 -0.10335 0.09652 0.00090 0.14420 -0.04881 0.49237 -0.21621 -0.00451 -0.00155 0.00488 0.00370 0.00297 -0.00230 0.00125 -0.00111 0.00068 0.00145 0.00015 -0.00061 -0.00066 -0.00338 -0.00143 0.00213 -0.00066 -0.00684 0.00538 0.00053 0.00135 0.00252 0.00565 0.00081 0.00486 -0.00416 -0.00415 -0.02300 0.00020 0.00066 0.00003 0.00001 0.00082 -0.00004 0.00037 0.00055 0.00002 -0.00018 0.00005 0.00008 -0.00002 0.00036 0.00005 0.00006 0.00001 0.00017 0.00009 0.00010 -0.00057 0.00002 -0.00025 0.00010 -0.00023 0.00001 -0.00006 0.00001 0.00080 0.00005 0.00000 0.00001 -0.00012 0.00793 -0.00202 0.00083 0.00203 0.00429 -0.00035 0.01011 0.00813 -0.01594 0.00205 -0.00453 0.00170 0.01176 -0.02517 -0.01556 0.03077 0.02802 0.01673 0.00846 -0.00057 0.06893 -0.01584 -0.00466 0.02887 0.06058 -0.04288 0.00196 -0.00707 0.02197 -0.00061 0.03653 -0.06394 -0.03212 -0.01152 0.00489 0.03078 0.02688 -0.04788 0.00187 -0.02052 0.00007 0.00907 0.00056 -0.00569 -0.00129 -0.00380 0.00201 -0.01530 -0.00544 0.00610 0.01131 -0.00927 -0.00796 -0.00255 -0.00761 -0.02080 0.01177 -0.00316 -0.04503 -0.00430 0.04848 0.04439 -0.07962 0.00465 -0.02717 0.04187 -0.02488 -0.00367 -0.01084 -0.01135 -0.00532 0.05352 -0.00417 -0.12483 0.66879 -0.72174 0.05073 0.11627 0.07216 0.62600 0.09052 0.36698 -0.02339 0.21479 -0.14287 0.20609 -0.16433 -0.00685 0.09439 -0.02968 0.20826 0.10469 -0.17366 0.03344 0.13318 0.09495 0.02064 -0.00394 0.00906 -0.47296 -0.13509 0.23032 0.12856 0.09520 0.09559 0.02514 -0.17263 0.12885 -0.11970 -0.12229 0.05823 0.05140 -0.04154 -0.02767 -0.28622 0.04183 -0.48612 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0.12003 -0.06190 -0.29779 -0.22936 -0.17757 0.29663 -0.12458 -0.25833 0.06511 0.20510 0.26468 -0.17788 0.11454 -0.25081 0.22272 0.00176 -0.07105 -0.03774 0.09854 0.00979 0.06738 0.11649 -0.03299 0.08555 -0.06643 -0.03709 0.02552 0.04194 -0.10328 -0.01962 -0.00261 -0.04712 0.20516 -0.12554 0.00021 0.03311 0.03861 -0.21885 0.07259 0.00029 -0.00321 -0.00040 -0.05674 -0.00639 0.00068 0.00677 0.00389 -0.00596 -0.00037 -0.00865 -0.02128 -0.02037 -0.02479 -0.00906 0.00714 -0.00895 0.00466 -0.01300 -0.00526 0.00413 0.00462 -0.00529 -0.00404 0.00417 0.00399 0.01262 -0.03099 -0.00059 -0.01189 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -1.4377 -2.9192 -0.5481 3.2999 -206.9256 -166.2632 -161.0376 3.7869 12.2515 -1.9026 -28.8502 11.8123 17.0379 3.7869 12.2515 -1.9026 -88.8244 -60.6005 -14.0488 -52.0498 -44.5770 -25.0621 0.5375 -19.4848 -0.8882 -4.5719 -13470.2127 -2649.2322 -1328.7975 197.3331 384.8226 -246.0676 -1.1983 -83.9127 5.1228 -2361.2287 -2037.9730 -655.5065 -86.2480 -33.6680 -80.1810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.6978999999998 AuxInfo=1/0/N:23,26,20,14,15,22,12,10,19,9,11,24,16,17,25,7,8,5,18,21,13,4,6,1,2,3/CRV:12.3,13.3,14.3,19.3,20.3,25.1/rA:59ClO1OCCCCCCCCCCCCC3C3C3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s5;s6s10;s8s9;s8;s4;s6;s7;s2s6;s13;s13;s13;s1s16s18;s19;s15;s18;s3s22s24;s17;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s19;s19;s20;s20;s20;s22;s22;s23;s23;s23;s24;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3672537 0.1029718 0.0927098 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= 314 315 315 315 315 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 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= 25651 NPrTT= 126897 LenC2= 22178 LenP2D= 68492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.90D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 314 315 315 315 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1504.58397217041 -1504.70007527387 -0.116103103453 -1505.11205603180 -0.411980757932 -1505.12505658679 -0.013000554989 -1505.19636324591 -0.071306659122 -1505.19938725867 -0.003024012756 -1505.19958895733 -0.000201698664 -1505.19966849612 -0.000079538793 -1505.19967495087 -0.000006454747 -1505.20021840937 -0.000543458498 -1505.20023449623 -0.000016086867 -1505.20022949845 0.000004997788 -1505.20023527398 -0.000005775531 -1505.20023545431 -0.000000180331 -1505.20023545747 -0.000000003165 -1505.20023545765 -0.000000000176 -1505.20023545771 -0.000000000065 -1505.20023545769 0.000000000021 -1505.20023546 18 1.499649111504e+03 -8.990198776903e+03 3.252013591102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 402653184 MDV= 402424371 LenX= 402424371 LenY= 402312374 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. -5.65619063e-01 -1.14851613e+00 -2.15647478e-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 17 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 1 1 1 0.025728652 0.041207044 -0.006272964 -0.051141211 0.039781058 0.035140200 0.031375323 -0.008230205 0.007374787 0.001769140 -0.003867583 -0.006231674 -0.002373403 0.000013669 0.002018394 -0.001123085 0.006480655 0.000349945 0.001945089 -0.005178652 -0.002098280 -0.001454789 -0.000542170 0.001572074 -0.002224003 -0.004920934 -0.001015792 0.004452198 0.005506954 -0.000918819 -0.009220543 0.006313421 0.002884768 0.002155463 -0.007657446 0.000015483 0.002869996 -0.003002985 -0.004098278 0.003527235 0.007947664 0.004719039 0.006997625 -0.004889722 -0.005072449 -0.019053264 -0.002673883 0.005018858 0.042036992 -0.030474432 -0.029118321 -0.021115086 0.000394661 0.011821545 0.001534369 -0.006058890 0.003069509 -0.003229594 0.005484144 0.004735513 -0.000823982 -0.024301418 0.000786907 -0.000946344 -0.005155637 -0.011008449 -0.002939269 0.002447154 -0.004344049 0.022373987 -0.004858754 -0.018212413 -0.010797859 -0.003055884 -0.014353811 -0.001596392 -0.015840180 0.004856466 -0.000468474 -0.001111084 0.006403094 0.001051898 0.000731824 -0.009656044 -0.001684904 0.001520786 0.004773824 0.002128652 0.001331509 -0.000739341 0.005121170 -0.000658106 0.000688345 0.001148391 0.001913689 -0.001185397 0.000845926 -0.000504183 0.003148921 0.000598539 -0.001941316 -0.002258250 0.000449019 -0.000144341 -0.000731506 0.000023815 0.000026447 0.000346415 -0.005338377 0.001792437 -0.000361264 -0.002572701 0.003294493 0.000848709 -0.003227075 -0.006393661 0.001040531 0.000264794 -0.001948478 0.003616494 -0.001533000 0.000358530 -0.000529149 -0.001358509 -0.000585793 0.000284711 0.001842182 0.005393204 0.001193805 0.005430942 0.002594107 0.001065471 0.000326587 0.001199742 0.000655232 -0.001843756 0.004272596 0.001256175 -0.002634256 -0.006332764 0.002944870 0.006026493 -0.001173534 0.000435771 0.000823334 0.001383275 0.000106749 -0.001038516 0.001480380 -0.001174931 -0.004701934 -0.003242801 0.002878254 -0.001119683 0.003316819 -0.000643086 0.000348767 -0.001928087 -0.005793095 -0.001756752 0.005799230 0.001048128 -0.008116507 0.001542289 0.004886457 -0.001176056 -0.000781051 -0.005709937 -0.000919028 -0.000244518 -0.002085520 -0.002565034 0.002123455 0.002062814 -0.003103193 0.002047255 0.009564562 0.051141211 0.009915365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1505.22277649518 -1505.22279350842 -0.000017013242 -1505.22279295844 0.000000549977 -1505.22279369384 -0.000000735398 -1505.22279371896 -0.000000025115 -1505.22279372861 -0.000000009656 -1505.22279372919 -0.000000000580 -1505.22279372927 -0.000000000080 -1505.22279372934 -0.000000000069 -1505.22279373 9 1.498408523407e+03 -8.907288928517e+03 3.211318246597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 402653184 MDV= 402424371 LenX= 402424371 LenY= 402312374 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696401 -18.756187 -18.755605 -9.989686 -9.964070 -9.952756 -9.932209 -9.929115 -9.926242 -9.923360 -9.918213 -9.915964 -9.915079 -9.907704 -9.906870 -9.906479 -9.904757 -9.904660 -9.902448 -9.900502 -9.896868 -9.894068 -9.892845 -9.892528 -9.888437 -9.887658 -9.175344 -7.000869 -6.987544 -6.987226 -0.952165 -0.919331 -0.812316 -0.791409 -0.767316 -0.744126 -0.717463 -0.711972 -0.695205 -0.686314 -0.676677 -0.664323 -0.648264 -0.629824 -0.621218 -0.614811 -0.575333 -0.560254 -0.557250 -0.550963 -0.532697 -0.511663 -0.505701 -0.490035 -0.462385 -0.451603 -0.446019 -0.439875 -0.432640 -0.427167 -0.422171 -0.414316 -0.407838 -0.404627 -0.397483 -0.391677 -0.387519 -0.382066 -0.380955 -0.374004 -0.369866 -0.368408 -0.358962 -0.354048 -0.352438 -0.352144 -0.348286 -0.339265 -0.334615 -0.327674 -0.325848 -0.323225 -0.320053 -0.316305 -0.312111 -0.309259 -0.307300 -0.300831 -0.292722 -0.288491 -0.282148 -0.279753 -0.277541 -0.272571 -0.271330 -0.266572 -0.259643 -0.257486 -0.241655 -0.217925 -0.202877 -0.198714 -0.074489 -0.066878 -0.018583 0.013607 0.043944 0.055919 0.060694 0.070426 0.074408 0.079214 0.084616 0.090991 0.094002 0.096889 0.104379 0.105900 0.107306 0.110715 0.115747 0.116822 0.117858 0.120943 0.122766 0.128800 0.131750 0.137875 0.140455 0.144572 0.146748 0.151846 0.156732 0.158092 0.160616 0.164526 0.166450 0.167933 0.172895 0.176945 0.179812 0.180717 0.185649 0.193361 0.194177 0.198124 0.200811 0.204952 0.208424 0.212485 0.214471 0.217839 0.224854 0.229490 0.232794 0.238409 0.242347 0.250323 0.254524 0.255474 0.258736 0.265120 0.267755 0.280364 0.285040 0.287852 0.293656 0.298711 0.301172 0.308090 0.316188 0.316875 0.323388 0.329242 0.336312 0.340466 0.345570 0.348352 0.351741 0.356938 0.362880 0.364867 0.368857 0.373402 0.380738 0.387464 0.393991 0.398570 0.402560 0.407985 0.411966 0.416089 0.423098 0.429954 0.438036 0.442443 0.445689 0.448233 0.455073 0.461198 0.462692 0.471224 0.479554 0.483992 0.492282 0.497006 0.509974 0.519728 0.522793 0.535471 0.538365 0.544232 0.556216 0.557202 0.569466 0.575873 0.585481 0.587727 0.589709 0.609404 0.610760 0.621602 0.629014 0.634911 0.637903 0.649220 0.668450 0.674326 0.678156 0.682781 0.702496 0.713250 0.724170 0.753838 0.760546 0.790639 0.802601 0.812111 0.822728 0.836707 0.842021 0.865175 0.872271 0.884741 0.899895 0.911639 0.924570 0.928397 0.937005 0.942825 0.950342 0.961477 0.970882 0.976824 0.991092 1.001721 1.011029 1.015046 1.021677 1.030100 1.038227 1.050847 1.057210 1.065304 1.082497 1.097427 1.099790 1.105680 1.110842 1.118153 1.119452 1.130560 1.144142 1.160780 1.163862 1.173767 1.179683 1.184271 1.191838 1.202496 1.213363 1.226497 1.242813 1.250440 1.255257 1.263603 1.275321 1.289983 1.294656 1.304509 1.310653 1.345297 1.355165 1.370736 1.389269 1.434341 1.456428 1.489486 1.503254 1.545211 1.607169 1.641375 1.733933 1.740981 5.892152 5.924169 5.938093 8.840185 22.358764 22.453095 22.525353 22.544441 22.575500 22.593315 22.604501 22.607907 22.616663 22.632766 22.645765 22.651533 22.661469 22.678481 22.690467 22.705515 22.713726 22.722446 22.737167 22.753790 22.759734 22.768606 22.779162 41.508128 41.560117 217.742879 137.016894 29.116570 29.118595 15.955800 15.955138 15.959854 15.958527 15.953659 15.959242 15.957990 15.955913 15.953473 15.957738 15.956267 15.953952 15.957410 15.957219 15.956055 15.954151 15.956397 15.956573 15.957010 15.955516 15.956907 15.955110 15.956637 21.398231 20.479583 20.497283 20.497396 2.628494 2.506484 1.538150 1.509643 1.995858 1.435361 1.635279 1.417537 1.724250 1.493891 1.452511 1.536612 1.586820 1.496255 1.431906 1.372284 1.405838 1.423544 1.464672 1.393491 1.408916 1.474343 1.417014 1.186175 1.201957 1.267862 1.334616 1.279520 1.168953 1.126449 1.225097 1.155606 1.073896 1.165689 1.101790 1.360467 1.346661 1.219980 1.265487 1.101337 1.222527 1.220418 1.188164 1.254228 1.508165 1.151945 1.381010 1.204202 1.300332 1.188100 1.264765 1.237460 1.382433 1.236204 1.488396 1.278096 1.412299 1.448370 1.371003 1.604092 1.424457 1.495308 1.383277 1.462924 1.533902 1.810456 1.752125 1.764537 1.819187 2.111842 1.647298 2.204952 1.560796 2.045099 2.482490 1.786399 1.263867 1.140934 1.088985 1.220396 1.099032 1.183366 1.084466 1.232146 1.083838 1.233923 1.139038 1.138095 1.163630 1.341178 1.343167 1.433676 1.203554 1.187104 1.334839 1.188597 1.205072 1.114441 1.239000 1.249122 1.199403 1.279464 1.388048 1.148821 1.224942 1.286371 1.351955 1.133457 1.371143 1.383013 1.460224 1.390684 1.364412 1.440208 1.264240 1.299092 1.522595 1.336455 1.413385 1.438171 1.257078 1.459156 1.489546 1.338144 1.444730 1.334581 1.588282 1.463989 1.502322 1.636551 1.594787 1.578847 1.488398 1.352964 1.508934 1.402447 1.476470 1.686839 1.689555 1.707449 1.670688 1.727724 1.602647 1.705495 1.825905 1.728331 1.926977 1.801346 1.856524 1.971952 1.935311 1.900761 1.881410 1.953419 2.129439 2.095337 2.300683 1.991000 2.340137 1.996265 2.328629 1.975927 2.452727 2.451240 1.972155 2.238809 2.061984 2.060641 2.023199 2.065530 2.309532 2.177256 2.325369 2.240249 2.531277 2.093300 2.178355 2.228177 2.091437 2.151263 2.015465 2.354301 2.120596 2.120719 1.935072 2.336951 2.256099 2.243072 2.138932 2.296597 2.158965 2.507101 2.046601 2.323082 2.304839 2.252931 2.092608 2.116579 2.209055 2.361338 2.543842 1.982955 2.760918 2.289425 2.357444 2.244231 2.497833 2.570397 2.564619 2.747244 2.444332 2.462399 2.921494 2.726608 2.872472 2.855159 2.854514 2.954461 2.871104 2.982841 2.854061 2.879054 2.892019 2.840531 2.927111 2.967917 2.949564 3.047757 3.027648 2.884719 2.863210 2.780884 2.897019 3.050283 2.812693 2.743980 2.897270 2.775039 2.831402 2.720125 2.839601 2.839586 2.815996 2.754574 2.699574 2.859806 2.709479 2.851712 2.818426 2.860943 2.944509 2.864057 2.766152 2.894420 2.847401 2.806810 2.990929 2.838972 2.836657 2.907090 2.727506 2.999280 3.049474 2.943754 2.990252 3.177800 3.021004 3.211583 3.015465 3.332976 3.356520 3.419335 4.703128 5.046899 16.519260 16.572128 16.521192 34.866820 57.410919 57.414507 57.413265 57.411399 57.411132 57.401566 57.400712 57.413662 57.394743 57.400344 57.388269 57.390639 57.402790 57.391925 57.395173 57.394576 57.384235 57.400873 57.387940 57.390905 57.400984 57.400952 57.410398 105.849500 105.842359 561.949645 1.498408523407D+03 PT18505.700S Fri Nov 3 05:52:19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74381 1.22405 0.97434 1.00985 1.08497 0.92770 1.79708 1.78990 1.80212 0.22740 0.22796 0.22757 0.85550 0.76442 0.91310 0.81704 0.66815 0.96085 1.13245 0.85919 0.97328 0.84667 1.11295 1.27545 1.01764 0.28343 0.35576 0.31157 1.13231 0.85949 0.94499 0.89569 1.13028 1.33229 0.99591 0.40071 0.53708 0.19518 1.17437 0.81379 0.71809 0.54968 0.84181 0.86898 0.85921 -0.05552 -0.00155 -0.12478 1.17433 0.81387 0.71753 0.60550 0.86691 0.85820 0.89109 0.03916 0.05442 0.15751 1.17434 0.81373 0.71890 0.58905 0.86302 0.86728 0.86212 -0.08565 -0.02911 -0.08602 1.17426 0.81386 0.71870 0.62423 0.87994 0.86568 0.89850 0.08529 0.01933 0.10404 1.17434 0.81394 0.71801 0.60241 0.85430 0.86033 0.89551 -0.02708 0.06869 0.16940 1.17426 0.81402 0.71748 0.67933 0.87270 0.88533 0.91163 0.12318 0.13648 0.22277 1.17425 0.81416 0.71913 0.64741 0.85971 0.89505 0.92128 0.09733 0.16294 0.27657 1.17425 0.81410 0.71572 0.66453 0.88676 0.84784 0.93676 0.14778 0.10107 0.25493 1.17424 0.81407 0.71645 0.67403 0.86795 0.89428 0.90980 0.10567 0.17532 0.20039 1.17431 0.81373 0.71552 0.61068 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74383 1.22402 0.97466 1.01021 1.08637 0.92960 1.79784 1.78816 1.80149 0.22780 0.22865 0.22796 0.85947 0.73515 0.90116 0.87309 0.69741 0.96690 1.13254 0.85913 0.97573 0.87176 1.10672 1.25544 1.00497 0.32022 0.37143 0.31022 1.13241 0.85941 0.94995 0.91496 1.10013 1.30474 1.01517 0.40366 0.52805 0.23589 1.17443 0.81380 0.71791 0.57651 0.82620 0.86451 0.85179 -0.05271 -0.00581 -0.10499 1.17434 0.81388 0.71815 0.60997 0.85816 0.85718 0.89617 0.02938 0.04901 0.14561 1.17442 0.81376 0.71824 0.60817 0.84568 0.86220 0.85065 -0.08272 -0.02340 -0.06416 1.17428 0.81386 0.71944 0.62853 0.87150 0.85883 0.90711 0.07490 0.01356 0.12582 1.17436 0.81396 0.71784 0.61396 0.84755 0.85618 0.89953 -0.02077 0.06066 0.15210 1.17429 0.81405 0.71770 0.68697 0.86363 0.88475 0.90991 0.12328 0.14577 0.20945 1.17427 0.81416 0.71909 0.65719 0.85388 0.89199 0.91767 0.10308 0.17161 0.27320 1.17427 0.81412 0.71624 0.67421 0.88845 0.84073 0.93316 0.15602 0.09857 0.22057 1.17427 0.81410 0.71717 0.67438 0.85835 0.89278 0.90995 0.10591 0.17594 0.21226 1.17437 0.81375 0.71462 0.62919 0.85881 0.85440 0.85317 0.03446 -0.05278 -0.08886 1.17421 0.81419 0.71863 0.74846 0.92483 0.92637 0.86812 0.24336 0.26706 0.15689 1.17429 0.81416 0.72075 0.67552 0.88839 0.91488 0.85305 0.15946 0.19206 0.10377 1.17438 0.81391 0.74806 0.53779 0.90495 0.92998 0.76541 -0.07233 0.19090 0.20261 1.17472 0.81365 0.79347 0.40783 0.81101 0.89206 0.71742 0.10801 0.04583 0.13657 1.17442 0.81374 0.75533 0.38500 0.88173 0.86972 0.82366 -0.00899 -0.29739 0.01217 1.17426 0.81411 0.71750 0.68236 0.90461 0.87855 0.88359 0.19630 0.18429 0.11221 1.17424 0.81418 0.72220 0.73384 0.92266 0.92982 0.85429 0.25095 0.25045 0.14615 1.17453 0.81373 0.73823 0.78062 0.90401 0.78213 0.83438 0.13429 -0.03731 0.27600 1.17427 0.81418 0.72346 0.63626 0.89248 0.89860 0.87801 0.15767 0.16761 0.12036 1.17423 0.81431 0.72097 0.71066 0.88153 0.92085 0.90499 0.16138 0.22721 0.19867 1.17439 0.81398 0.74385 0.62066 0.87207 0.91938 0.80973 0.16851 0.15801 0.20832 1.17445 0.81404 0.74230 0.58497 0.77340 0.88400 0.88838 0.05789 0.02726 0.16502 1.17420 0.81421 0.72476 0.72557 0.93126 0.87140 0.93451 0.22808 0.15788 0.24003 0.51722 0.24853 0.51289 0.25379 0.51422 0.25965 0.51634 0.26095 0.51684 0.28239 0.51650 0.26228 0.51572 0.25564 0.50880 0.22427 0.51732 0.27587 0.51574 0.26185 0.51641 0.27637 0.51203 0.22896 0.51212 0.26186 0.51555 0.25704 0.51819 0.25921 0.51527 0.26418 0.51236 0.22879 0.51684 0.25914 0.51433 0.28293 0.51411 0.23592 0.51168 0.26674 0.51137 0.27056 0.51143 0.25984 0.51258 0.27758 0.51229 0.26841 0.51176 0.26387 0.51049 0.27041 0.51089 0.23174 0.51809 0.25372 0.50369 0.25177 0.50989 0.24718 0.50558 0.23778 0.48908 0.17734 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 Cl 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 H H H -0.073769 -0.208166 -0.444370 0.338350 -0.151857 0.297180 -0.187823 -0.115364 -0.529799 -0.576157 -0.516354 -0.535101 0.208889 -0.842117 -0.496350 -0.195653 0.099423 0.590611 -0.547767 -0.798782 -0.400618 -0.462904 -0.714813 -0.488900 -0.111721 -0.801893 0.234251 0.233323 0.226122 0.222703 0.200774 0.221216 0.228636 0.266931 0.206810 0.222409 0.207219 0.259018 0.226029 0.227411 0.222595 0.220544 0.258844 0.224018 0.202738 0.249966 0.221589 0.218079 0.228724 0.209837 0.219304 0.224365 0.219102 0.257376 0.228193 0.244543 0.242927 0.256645 0.333583 0.00000 -6.78695754e-01 -1.20836585e+00 -2.30130839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7251 -3.0714 -0.5849 3.5709 -206.5311 -168.1005 -162.2675 5.0191 15.7103 -1.1055 -27.5647 10.8659 16.6989 5.0191 15.7103 -1.1055 -101.5553 -66.9922 -6.7864 -61.1877 -40.7357 -19.4445 1.1296 -20.8898 3.6067 -1.7708 -13798.9750 -2727.4268 -1399.0409 287.6245 597.2201 -263.1048 38.1992 -4.6713 45.2949 -2480.4294 -2147.3719 -679.7342 -73.5709 -5.8959 -78.4770 0 -1505.2227937 3.72E-9 2.691E-5 -20.4937031,8.0785103,12.4151929,3.731583,11.6802355,-0.8219328 C01 [X(C23H33Cl1O2)] -0.6786958 -1.2083658 -0.2301308 @ 0.000029225 0.000041830 -0.000000686 0.000027376 -0.000044148 0.000013730 0.000042720 -0.000024557 0.000036564 0.000006442 0.000025390 -0.000019148 -0.000048048 -0.000020016 -0.000050987 -0.000030713 0.000030350 0.000033543 0.000021286 0.000023855 0.000073436 0.000001180 -0.000059450 -0.000002674 0.000008973 0.000005661 -0.000008859 -0.000026334 -0.000034017 0.000062181 0.000037307 -0.000012215 -0.000015980 0.000013313 0.000035169 -0.000010530 -0.000044600 -0.000060740 -0.000018044 0.000033299 -0.000010113 0.000012303 -0.000012743 0.000038169 -0.000014455 -0.000013996 0.000054255 0.000001981 -0.000056624 0.000072654 -0.000029541 0.000032868 0.000092164 -0.000034417 -0.000029293 0.000002620 0.000006924 0.000030042 -0.000032823 0.000017855 0.000010930 -0.000136163 0.000015721 0.000026126 0.000002728 -0.000007787 0.000025053 0.000012160 0.000025519 0.000004992 -0.000023149 0.000006578 -0.000082578 0.000029933 -0.000040077 -0.000005978 0.000065119 -0.000034180 0.000000693 -0.000004170 0.000015051 -0.000008991 -0.000008840 -0.000024483 -0.000009994 0.000010698 0.000002663 0.000000110 -0.000007925 -0.000011730 -0.000015343 -0.000004111 -0.000007854 0.000029129 0.000011400 0.000001541 0.000011075 0.000022028 0.000015802 0.000009343 0.000011037 0.000015015 -0.000016666 0.000023804 0.000022790 0.000009312 -0.000018965 0.000003141 0.000004897 -0.000012026 -0.000014587 -0.000006428 0.000018292 0.000009123 0.000006424 0.000009283 0.000003364 0.000007922 -0.000023762 -0.000006232 0.000002297 -0.000000846 0.000003742 0.000006861 0.000013585 0.000017610 0.000005919 -0.000012141 0.000019447 -0.000012957 -0.000014765 -0.000019208 -0.000000372 -0.000017309 -0.000001950 0.000004987 -0.000014905 0.000009275 -0.000007182 -0.000017897 -0.000002702 0.000003429 -0.000019305 -0.000005021 -0.000008124 -0.000007020 -0.000030468 -0.000016756 -0.000013826 -0.000020514 -0.000005383 0.000021540 0.000004849 -0.000007400 0.000032274 0.000002198 -0.000007643 0.000030072 -0.000010956 0.000015441 -0.000013600 -0.000001655 0.000000326 -0.000009707 0.000003319 0.000007707 -0.000003746 0.000000251 0.000002433 -0.000022503 0.000003760 -0.000009899 -0.000005845 0.000012331 0.000004608 -0.000025468 -0.000026878 343.6978999999998 AuxInfo=1/0/N:23,26,20,14,15,22,12,10,19,9,11,24,16,17,25,7,8,5,18,21,13,4,6,1,2,3/CRV:12.3,13.3,14.3,19.3,20.3,25.1/rA:59ClO1OCCCCCCCCCCCCC3C3C3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s5;s6s10;s8s9;s8;s4;s6;s7;s2s6;s13;s13;s13;s1s16s18;s19;s15;s18;s3s22s24;s17;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s19;s19;s20;s20;s20;s22;s22;s23;s23;s23;s24;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000198823 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H33ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.6978999999998 0 1 AuxInfo=1/0/N:23,26,20,14,15,22,12,10,19,9,11,24,16,17,25,7,8,5,18,21,13,4,6,1,2,3/CRV:12.3,13.3,14.3,19.3,20.3,25.1/rA:59ClO1OCCCCCCCCCCCCC3C3C3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s5;s6s10;s8s9;s8;s4;s6;s7;s2s6;s13;s13;s13;s1s16s18;s19;s15;s18;s3s22s24;s17;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s19;s19;s20;s20;s20;s22;s22;s23;s23;s23;s24;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26534.inp" -scrdir="/scratch/" chk=000198823-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 000198823 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 0 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 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| 0.000811 0.000152 0.088079 0.022416 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.141985e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2692.3392840847 334 768 334 102 102 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 C23H33ClO2 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 0 343.6978999999998 AuxInfo=1/0/N:23,26,20,14,15,22,12,10,19,9,11,24,16,17,25,7,8,5,18,21,13,4,6,1,2,3/CRV:12.3,13.3,14.3,19.3,20.3,25.1/rA:59ClO1OCCCCCCCCCCCCC3C3C3CCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s5;s6s10;s8s9;s8;s4;s6;s7;s2s6;s13;s13;s13;s1s16s18;s19;s15;s18;s3s22s24;s17;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s19;s19;s20;s20;s20;s22;s22;s23;s23;s23;s24;s25;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3672537 0.1029718 0.0927098 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= 25651 NPrTT= 126897 LenC2= 22178 LenP2D= 68492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.90D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 315 315 315 316 317 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1504.63347433933 -1504.70269513210 -0.069220792768 -1505.08964560900 -0.386950476903 -1505.07199079962 0.017654809383 -1505.21190120961 -0.139910409990 -1505.22044176962 -0.008540560014 -1505.22132693046 -0.000885160841 -1505.22158483267 -0.000257902208 -1505.22160769782 -0.000022865151 -1505.22273295663 -0.001125258814 -1505.22274373781 -0.000010781171 -1505.22273511169 0.000008626119 -1505.22274759395 -0.000012482266 -1505.22274790662 -0.000000312662 -1505.22274791760 -0.000000010987 -1505.22274791841 -0.000000000809 -1505.22274791862 -0.000000000214 -1505.22274791872 -0.000000000094 -1505.22274792 18 1.498408736914e+03 -8.907288893242e+03 3.211318124325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357904 IEndB= 357904 NGot= 402653184 MDV= 402423811 LenX= 402423811 LenY= 402311814 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= 402652256 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= 770000000 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= 2.37D-14 1.00D-09 XBig12= 5.26D+02 1.43D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.69D+02 3.18D+00. 177 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 5.15D-01 4.96D-02. 177 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.76D-04 6.80D-04. 87 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.62D-08 1.35D-05. 3 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.88D-12 2.41D-07. 1 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 1.54D-15 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 799 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.059 4.939 242.449 -16.267 -2.742 205.551 546.541 31.097 423.688 -71.339 -18.924 383.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18594.300S Fri Nov 3 07:10:10 2017 -100.69640 -18.75619 -18.75560 -9.98970 -9.96407 -9.95275 -9.93220 -9.92912 -9.92625 -9.92338 -9.91821 -9.91597 -9.91506 -9.90771 -9.90687 -9.90647 -9.90473 -9.90464 -9.90246 -9.90050 -9.89687 -9.89407 -9.89285 -9.89252 -9.88844 -9.88766 -9.17535 -7.00087 -6.98755 -6.98723 -0.95217 -0.91933 -0.81231 -0.79141 -0.76732 -0.74413 -0.71746 -0.71197 -0.69521 -0.68632 -0.67668 -0.66433 -0.64827 -0.62982 -0.62122 -0.61481 -0.57533 -0.56025 -0.55725 -0.55096 -0.53270 -0.51166 -0.50570 -0.49003 -0.46238 -0.45160 -0.44602 -0.43988 -0.43264 -0.42717 -0.42217 -0.41431 -0.40784 -0.40463 -0.39748 -0.39168 -0.38752 -0.38206 -0.38096 -0.37401 -0.36986 -0.36841 -0.35896 -0.35405 -0.35244 -0.35214 -0.34828 -0.33926 -0.33462 -0.32767 -0.32585 -0.32322 -0.32005 -0.31631 -0.31211 -0.30926 -0.30730 -0.30083 -0.29272 -0.28849 -0.28215 -0.27975 -0.27754 -0.27257 -0.27133 -0.26658 -0.25964 -0.25749 -0.24166 -0.21792 -0.20288 -0.19872 -0.07449 -0.06689 -0.01858 0.01360 0.04394 0.05592 0.06070 0.07043 0.07441 0.07922 0.08463 0.09100 0.09400 0.09690 0.10439 0.10591 0.10732 0.11072 0.11575 0.11683 0.11786 0.12094 0.12276 0.12880 0.13175 0.13788 0.14045 0.14458 0.14676 0.15185 0.15672 0.15809 0.16062 0.16453 0.16646 0.16794 0.17291 0.17695 0.17981 0.18072 0.18566 0.19336 0.19417 0.19813 0.20082 0.20496 0.20843 0.21249 0.21447 0.21784 0.22485 0.22949 0.23279 0.23841 0.24235 0.25033 0.25452 0.25547 0.25874 0.26512 0.26776 0.28037 0.28505 0.28785 0.29366 0.29871 0.30118 0.30809 0.31619 0.31688 0.32338 0.32924 0.33634 0.34047 0.34557 0.34837 0.35174 0.35694 0.36288 0.36487 0.36886 0.37342 0.38073 0.38747 0.39399 0.39858 0.40257 0.40799 0.41197 0.41610 0.42310 0.42995 0.43804 0.44246 0.44568 0.44823 0.45508 0.46122 0.46269 0.47122 0.47957 0.48401 0.49228 0.49701 0.50997 0.51975 0.52280 0.53549 0.53838 0.54426 0.55622 0.55722 0.56946 0.57586 0.58548 0.58774 0.58975 0.60940 0.61074 0.62162 0.62904 0.63490 0.63792 0.64920 0.66845 0.67434 0.67816 0.68278 0.70250 0.71324 0.72418 0.75383 0.76051 0.79062 0.80261 0.81210 0.82273 0.83671 0.84201 0.86518 0.87227 0.88472 0.89990 0.91164 0.92458 0.92840 0.93701 0.94282 0.95035 0.96148 0.97088 0.97681 0.99111 1.00170 1.01103 1.01505 1.02169 1.03010 1.03822 1.05084 1.05721 1.06533 1.08248 1.09743 1.09978 1.10569 1.11085 1.11816 1.11946 1.13057 1.14414 1.16077 1.16386 1.17377 1.17968 1.18426 1.19183 1.20250 1.21338 1.22647 1.24281 1.25042 1.25527 1.26360 1.27532 1.28999 1.29466 1.30451 1.31065 1.34533 1.35519 1.37074 1.38927 1.43434 1.45642 1.48950 1.50326 1.54522 1.60714 1.64137 1.73393 1.74099 5.89222 5.92416 5.93810 8.84018 22.35876 22.45309 22.52535 22.54444 22.57550 22.59331 22.60450 22.60791 22.61666 22.63277 22.64576 22.65153 22.66147 22.67848 22.69047 22.70551 22.71374 22.72244 22.73717 22.75379 22.75973 22.76861 22.77916 41.50813 41.56011 217.74288 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 Cl 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 H H H -0.073804 -0.208138 -0.444399 0.338059 -0.151355 0.297010 -0.188028 -0.115542 -0.529577 -0.576126 -0.516296 -0.534854 0.209771 -0.842173 -0.496145 -0.195695 0.099346 0.590142 -0.547864 -0.799037 -0.400553 -0.462995 -0.714730 -0.488947 -0.111522 -0.801941 0.234090 0.233319 0.226104 0.222605 0.200667 0.221229 0.228676 0.266941 0.206831 0.222312 0.207200 0.259042 0.226039 0.227425 0.222556 0.220526 0.258850 0.224047 0.202712 0.249947 0.221627 0.218101 0.228726 0.209848 0.219288 0.224314 0.219078 0.257384 0.228146 0.244566 0.242951 0.256679 0.333572 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 Cl 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 -0.073804 -0.208138 -0.110827 0.338059 0.082735 0.297010 0.045291 0.110561 -0.106305 -0.126222 -0.042525 -0.105342 0.209771 -0.129667 -0.053063 0.063155 0.099346 0.590142 -0.121106 -0.109362 -0.400553 -0.024421 -0.052050 -0.231564 0.116624 -0.057746 0.00000 7.31950889e-01 -1.16006102e+00 3.03067070e-01 3.34059412e+02 4.93938066e+00 2.42449100e+02 -1.62673136e+01 -2.74248395e+00 2.05551099e+02 -5.0604 -0.0018 -0.0014 -0.0006 5.8529 12.4410 29.2765 38.9551 56.5546 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 28.9987 38.7639 56.4772 72.0894 78.0733 98.6278 109.3938 118.7517 128.7342 132.9211 152.1003 159.5396 169.0089 187.3572 200.9112 220.2937 229.1843 239.5298 243.5584 256.3367 264.7317 272.4838 286.5565 292.7208 304.7325 322.3118 334.3074 347.7593 361.5307 365.6749 383.8885 396.7297 403.7210 422.3845 434.2000 454.9911 475.5070 482.6640 507.5992 523.2821 528.9138 549.2214 565.6042 580.4671 600.6095 638.0012 656.7423 673.8823 691.2069 712.2920 761.7739 772.8828 788.9198 795.3077 808.4379 823.9267 843.7269 847.7412 869.0469 876.0168 896.6487 903.0497 917.9853 930.8111 936.3405 942.2642 953.7531 976.5850 983.1428 991.1800 1000.1963 1006.5525 1010.1881 1024.8885 1025.5578 1041.0276 1064.3843 1065.1567 1074.5651 1085.3677 1096.2566 1108.9977 1118.9296 1124.2048 1133.3409 1136.5977 1141.1387 1145.1949 1158.3670 1174.8008 1191.0645 1205.0797 1205.8537 1215.8234 1232.0452 1234.7805 1239.6460 1250.4496 1256.5313 1276.0492 1284.0880 1293.1739 1302.1865 1305.9746 1314.2944 1315.3668 1319.5117 1331.7973 1332.9706 1338.8800 1339.9256 1343.7808 1351.7641 1356.0642 1359.7029 1360.2103 1367.1924 1388.9245 1399.1149 1400.2220 1442.3754 1450.4007 1455.4090 1460.4681 1466.9431 1469.1312 1471.6301 1474.5305 1477.1374 1480.9343 1481.9271 1486.5374 1487.7109 1495.6070 1498.7642 1607.3303 1611.4544 1642.1039 2929.1142 2937.1536 2953.2063 2970.5945 2973.1612 2981.9042 2982.9408 2985.7027 2986.1572 2988.9761 2990.2040 2990.9033 2993.1152 3019.4415 3029.5782 3035.9428 3040.2292 3045.2604 3050.5029 3051.9323 3058.2717 3069.9725 3070.3955 3072.2858 3078.5061 3079.4171 3082.8052 3092.7171 3095.6818 3120.2184 3132.9107 3143.7574 3555.4164 4.9870 4.4478 4.6783 4.6481 3.8477 3.9798 4.1922 1.4328 2.2988 2.1129 3.7916 1.4956 3.2962 2.6432 2.4617 1.9927 2.4733 1.2419 1.3976 2.0240 2.0668 2.3339 2.2074 2.4682 3.3518 2.6817 2.9486 3.1361 3.0473 2.9871 2.9766 2.3292 2.5784 2.9044 3.3891 3.5170 3.0566 3.8264 2.8419 3.2510 3.2872 3.5837 3.3881 4.3684 3.6079 2.8508 3.2749 2.3836 3.0347 3.2156 3.0139 1.6353 1.8403 2.2366 2.0028 2.5973 2.0898 1.7539 1.7166 2.1210 2.0460 2.2420 2.0748 1.8839 2.1447 1.9508 2.2042 1.8466 1.9496 2.1216 2.0653 2.1260 2.3657 1.8981 2.1611 2.1653 2.0815 2.4500 2.0836 2.0775 1.4555 2.0695 2.1973 2.4000 2.2817 2.2223 1.7394 2.2325 2.0255 2.5246 1.9139 1.5594 1.7171 1.9682 1.6980 1.4217 1.6261 1.4572 1.5416 1.4494 1.3507 1.3228 1.5477 1.3752 1.4798 1.3708 1.4656 1.4526 1.7167 1.5149 1.3163 1.3779 1.4499 1.4471 1.3343 1.2898 1.2311 1.2019 1.1945 1.1920 1.0763 1.0875 1.0583 1.0752 1.0673 1.0790 1.0627 1.0620 1.0565 1.0727 1.0754 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