Gaussian 09 GINC-KIMIK2029 CBGUSER 000227100 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2222999999998 0 1 AuxInfo=1/0/N:25,23,20,21,11,15,12,13,19,17,14,24,22,9,7,10,18,6,8,5,16,4,3,2,1/CRV:12.3,17.3,22.1,24.1/rA:57OO1OO1CCCCCCCCCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s7;s8s11;s5;s8;s9;s1s10;s10;s2s6s17;s15s16;s5;s13;s3s14s21;s8;s4s16;s24;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s23;s23;s23;s1;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30701.inp" -scrdir="/scratch/" chk=000227100.chk nprocshared=4 mem=7500MB #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 000227100 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 20 20 20 21 21 21 22 23 23 23 24 25 25 25 16 53 18 22 54 24 6 8 13 20 7 18 26 9 11 27 12 14 23 10 15 28 16 17 29 12 30 31 32 33 21 34 35 22 36 37 19 38 39 19 24 18 40 41 42 43 44 45 46 22 47 48 49 50 51 52 25 55 56 57 1.4169 0.9721 1.2285 1.4262 0.9725 1.2249 1.5713 1.5904 1.5576 1.5619 1.5622 1.5461 1.0982 1.5388 1.536 1.098 1.5482 1.5513 1.5612 1.5328 1.524 1.1003 1.5333 1.5195 1.1014 1.5305 1.0971 1.0963 1.098 1.0963 1.5333 1.0959 1.0946 1.5328 1.0969 1.099 1.5359 1.0943 1.0969 1.5427 1.4966 1.5207 1.0952 1.0947 1.0949 1.0964 1.0928 1.0922 1.0942 1.5265 1.0972 1.0977 1.0952 1.097 1.0926 1.0924 1.5005 1.0915 1.0924 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 22 6 6 6 8 8 13 5 5 5 7 7 18 6 6 6 9 9 11 5 5 5 12 12 14 7 7 7 10 10 15 9 9 9 16 16 17 7 7 7 12 12 30 8 8 8 11 11 32 5 5 5 21 21 34 8 8 8 22 22 36 9 9 9 19 19 38 1 1 1 10 10 19 10 10 10 18 18 40 2 2 6 15 15 15 16 16 42 5 5 5 44 44 45 13 13 13 22 22 47 3 3 3 14 14 21 8 8 8 50 50 51 4 4 16 24 24 24 55 55 56 1 3 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 53 54 8 13 20 13 20 20 7 18 26 18 26 26 9 11 27 11 27 27 12 14 23 14 23 23 10 15 28 15 28 28 16 17 29 17 29 29 12 30 31 30 31 31 11 32 33 32 33 33 21 34 35 34 35 35 22 36 37 36 37 37 19 38 39 38 39 39 10 19 24 19 24 24 18 40 41 40 41 41 6 17 17 16 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 14 21 49 21 49 49 50 51 52 51 52 52 16 25 25 55 56 57 56 57 57 108.679 107.5234 108.3358 112.0792 109.2528 108.0835 111.6019 107.518 111.9591 116.8277 107.4813 108.5187 108.4508 102.9614 109.3106 113.2327 108.5173 111.096 107.112 107.3406 109.7328 110.0929 113.277 109.6029 107.2455 106.7801 110.4715 117.0349 109.0614 101.5658 109.9261 108.4806 102.8487 110.1215 107.4506 118.2753 109.5697 108.0637 113.771 109.5122 109.8436 108.2449 109.5885 105.543 112.9438 110.0455 110.5239 108.5676 109.1268 105.3338 113.2709 110.36 111.0223 109.3375 107.1096 105.3933 112.8403 111.0859 110.2907 109.7175 108.5705 103.9369 104.0097 112.574 110.8727 111.5576 109.8815 107.9363 112.6122 110.8361 104.9434 104.7197 112.1152 111.7859 108.3247 112.646 110.643 107.7878 109.1483 108.2053 124.2116 119.9409 115.739 106.2258 108.5173 109.7692 113.6783 110.794 107.8015 112.7975 113.0771 111.5382 106.2318 105.8738 106.8229 113.9779 110.0135 109.2243 109.6368 109.1007 104.449 108.341 109.4084 106.6176 113.1387 109.6274 109.4935 110.332 113.0454 113.32 106.7645 106.4961 106.4459 120.5614 123.5096 115.9289 111.0026 110.7269 108.8884 110.2494 108.0445 107.8242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D208 D209 D210 53 53 53 54 54 54 8 8 8 13 13 13 20 20 20 6 6 6 13 13 13 20 20 20 6 6 6 8 8 8 20 20 20 6 6 6 8 8 8 13 13 13 5 5 5 18 18 18 26 26 26 5 5 7 7 26 26 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 5 5 5 14 14 14 23 23 23 5 5 5 12 12 12 23 23 23 5 5 5 12 12 12 14 14 14 7 7 7 15 15 15 28 28 28 7 7 7 10 10 10 28 28 28 9 9 9 17 17 17 29 29 29 9 9 9 16 16 16 29 29 29 7 7 7 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 1 1 1 10 10 10 24 24 24 1 1 10 10 19 19 10 10 40 40 41 41 13 13 13 47 47 47 48 48 48 4 4 4 16 16 16 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 16 16 16 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 10 19 24 14 21 49 7 18 26 7 18 26 7 18 26 12 14 23 12 14 23 12 14 23 21 34 35 21 34 35 21 34 35 44 45 46 44 45 46 44 45 46 9 11 27 9 11 27 9 11 27 2 17 2 17 2 17 10 15 28 10 15 28 10 15 28 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 22 36 37 22 36 37 22 36 37 50 51 52 50 51 52 50 51 52 16 17 29 16 17 29 16 17 29 19 38 39 19 38 39 19 38 39 1 19 24 1 19 24 1 19 24 18 40 41 18 40 41 18 40 41 8 32 33 8 32 33 8 32 33 22 47 48 22 47 48 22 47 48 3 21 49 3 21 49 3 21 49 16 42 43 16 42 43 16 42 43 15 42 43 15 42 43 15 42 43 4 25 4 25 4 25 2 6 2 6 2 6 3 14 49 3 14 49 3 14 49 55 56 57 55 56 57 60.8436 177.7816 -61.3822 -179.3531 56.8858 -61.4329 -56.9996 177.0079 61.9967 -176.1639 57.8436 -57.1677 64.7748 -61.2177 -176.229 59.6077 -179.679 -60.2058 -178.7385 -58.0252 61.448 -60.7133 60.0001 179.4733 175.0986 52.1372 -64.3462 55.786 -67.1754 176.3412 -64.8238 172.2148 55.7314 -176.2938 -55.7189 64.703 -56.5123 64.0626 -175.5155 61.8517 -177.5734 -57.1515 175.5984 51.1639 -67.9037 -53.9926 -178.4272 62.5053 57.1762 -67.2584 173.6741 -2.3066 -178.5037 -129.9927 53.8103 115.1985 -60.9986 60.609 176.125 -60.3133 -173.7158 -58.1998 65.3619 -56.7774 58.7386 -177.6997 -46.9981 -168.2648 76.2603 -170.4566 68.2768 -47.1981 72.7449 -48.5217 -163.9967 -57.1401 -178.6424 65.4344 -178.1495 60.3483 -55.5749 66.2915 -55.2108 -171.134 56.6247 -67.0697 178.236 177.4161 53.7216 -60.9727 -66.7291 169.5765 54.8822 -178.3787 -58.912 62.3142 60.3968 179.8634 -58.9103 -57.0239 62.4428 -176.331 169.9752 -63.0816 54.3914 45.1113 172.0545 -70.4725 -69.6188 57.3244 174.7974 -160.9766 78.1028 -42.9254 -40.631 -161.5516 77.4202 75.1659 -45.7547 -166.7828 88.4738 -32.0444 -153.4415 -33.0827 -153.6009 85.0021 -157.4768 82.005 -39.392 57.8552 -61.28 177.46 175.6294 56.4942 -64.7658 -59.2372 -178.3723 60.3677 50.6923 173.0258 -72.659 172.6629 -65.0036 49.3116 -72.7051 49.6283 163.9436 -51.1204 72.4826 -173.4224 72.4041 -163.9929 -49.8978 -173.8699 -50.2668 63.8282 -171.8966 -50.4047 72.1208 -47.4496 74.0422 -163.4322 65.5246 -172.9836 -50.458 20.94 143.5262 -98.894 142.5394 -94.8744 22.7054 -97.7924 24.7939 142.3737 -114.7318 126.0073 4.4327 6.9593 -112.3015 126.1239 128.5729 9.312 -112.2626 119.7021 -60.2096 -2.846 177.2422 -120.0902 59.998 128.1107 -55.5183 -109.7333 66.6377 7.5715 -176.0575 167.8248 46.9357 -75.6643 44.0181 -76.8709 160.5291 -69.8055 169.3055 46.7055 114.2963 -122.9064 -4.5224 -65.7948 57.0025 175.3865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 19970 LenP2D= 62420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.33D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00192 0.00226 0.00270 0.00303 0.00463 0.00541 0.00567 0.00596 0.00666 0.00764 0.00867 0.01199 0.01322 0.01331 0.01525 0.01821 0.01978 0.02269 0.02344 0.02657 0.03089 0.03264 0.03377 0.03582 0.03802 0.03905 0.03940 0.04029 0.04148 0.04312 0.04442 0.04460 0.04546 0.04663 0.04709 0.04755 0.04796 0.04879 0.04988 0.05072 0.05082 0.05145 0.05225 0.05337 0.05456 0.05534 0.05565 0.05568 0.05677 0.05699 0.05876 0.05939 0.06109 0.06195 0.06287 0.06379 0.06793 0.06901 0.06971 0.07078 0.07308 0.07478 0.07858 0.08180 0.08313 0.08336 0.08405 0.08475 0.08557 0.08589 0.08801 0.08864 0.09256 0.09333 0.10018 0.10713 0.11601 0.12156 0.12789 0.12891 0.13530 0.14490 0.14839 0.15579 0.15883 0.15907 0.15995 0.16001 0.16009 0.16041 0.16082 0.16186 0.16332 0.16554 0.16955 0.17079 0.17662 0.18248 0.18516 0.19906 0.20102 0.20504 0.21612 0.22038 0.24968 0.25608 0.25795 0.25918 0.26281 0.26650 0.26741 0.26806 0.26846 0.27128 0.27481 0.27862 0.28003 0.28572 0.28729 0.28840 0.28985 0.29218 0.29359 0.29670 0.30076 0.31091 0.32581 0.33445 0.33612 0.33789 0.33842 0.33882 0.33909 0.33975 0.33984 0.34009 0.34021 0.34041 0.34062 0.34091 0.34108 0.34167 0.34176 0.34213 0.34233 0.34284 0.34303 0.34316 0.34364 0.34379 0.34433 0.34497 0.34584 0.34638 0.34770 0.35019 0.36248 0.36927 0.40620 0.42564 0.52911 0.53428 0.89574 0.92465 RFO step: Lambda=-4.40437174D-08. 1 2 3 0.00113749 0.00000142 0.00000000 0.00000121 0.00000020 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 2.79515 1.87434 2.38118 2.79823 1.87356 2.38246 2.96659 3.01741 2.95568 2.94950 2.99224 2.91800 2.10496 2.91562 2.93076 2.09838 2.93969 2.94441 2.95280 2.91606 2.92014 2.10365 2.94542 2.91353 2.09855 2.92242 2.09314 2.09564 2.09591 2.09207 2.93244 2.09554 2.08439 2.90486 2.08979 2.09297 2.94609 2.08564 2.09288 2.97614 2.92664 2.90811 2.09757 2.08785 2.08505 2.08654 2.08251 2.08355 2.08377 2.91733 2.09165 2.09739 2.10098 2.09125 2.08344 2.08452 2.87176 2.08500 2.09481 2.08055 1.90596 1.89459 1.88396 1.94137 1.90623 1.89117 1.95314 1.88857 1.96736 2.02993 1.88491 1.90799 1.84409 1.81371 1.91025 1.95107 1.88153 1.94681 1.87888 1.89263 1.90805 1.91097 1.97156 1.91230 1.88462 1.87549 1.94429 2.06711 1.89255 1.77684 1.88696 1.88736 1.81924 1.94193 1.89629 2.05862 1.84327 1.89683 1.99258 1.89631 1.89635 1.90849 1.91551 1.84905 1.96632 1.90533 1.91147 1.90652 1.91769 1.85301 1.96243 1.91865 1.90582 1.91644 1.89888 1.85856 1.96926 1.93752 1.91110 1.88471 1.90074 1.85674 1.80836 1.98195 1.91522 1.94820 1.92754 1.88239 1.95908 1.83995 1.94547 1.81435 1.96547 1.93088 1.88567 1.91304 1.97317 1.89903 1.88189 1.90944 2.17669 2.09204 2.01433 1.85976 1.95643 1.94520 1.95793 1.85517 1.88747 1.95697 1.96850 1.90619 1.86647 1.88136 1.88083 1.97915 1.91754 1.90583 1.88175 1.91610 1.85963 1.84580 1.94261 1.89653 1.95571 1.91610 1.90568 1.90132 1.96931 1.97703 1.87240 1.86694 1.87137 2.09029 2.13000 2.06258 1.93861 1.92367 1.91263 1.85900 1.94101 1.88770 1.09623 3.06019 -1.12718 3.10921 0.98125 -1.11784 -1.01716 3.04279 1.01337 -3.08968 0.97028 -1.05915 1.11012 -1.11311 3.14065 1.06068 -3.12745 -1.03815 -3.11824 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0.00136 0.00139 0.00141 0.00143 0.00146 0.00136 0.00138 0.00141 0.00000 -0.00014 0.00001 0.00000 -0.00014 0.00002 0.00009 -0.00005 0.00010 -0.00029 -0.00028 -0.00032 -0.00025 -0.00024 -0.00028 -0.00029 -0.00028 -0.00032 -0.00008 -0.00005 -0.00004 -0.00008 -0.00005 -0.00004 -0.00007 -0.00005 -0.00003 -0.00015 -0.00009 -0.00016 -0.00012 -0.00007 -0.00013 -0.00011 -0.00006 -0.00012 0.00183 0.00218 0.00223 0.00180 0.00215 0.00220 0.00189 0.00224 0.00229 -0.00202 -0.00240 -0.00238 -0.00196 -0.00234 -0.00232 -0.00193 -0.00231 -0.00229 -0.00038 -0.00040 -0.00046 -0.00048 -0.00052 -0.00054 0.00011 0.00013 0.00001 0.00003 0.00010 0.00012 0.00019 0.00013 0.00019 0.00017 0.00011 0.00017 0.00014 0.00008 0.00015 0.00248 0.00278 0.00243 0.00249 0.00279 0.00244 2.79515 1.87433 2.38120 2.79821 1.87357 2.38243 2.96657 3.01741 2.95566 2.94954 2.99226 2.91807 2.10497 2.91562 2.93075 2.09838 2.93972 2.94442 2.95278 2.91606 2.92012 2.10367 2.94545 2.91353 2.09855 2.92245 2.09315 2.09564 2.09592 2.09207 2.93245 2.09555 2.08440 2.90485 2.08979 2.09297 2.94598 2.08564 2.09289 2.97624 2.92662 2.90802 2.09753 2.08787 2.08505 2.08657 2.08250 2.08355 2.08377 2.91732 2.09166 2.09740 2.10099 2.09125 2.08344 2.08452 2.87185 2.08499 2.09483 2.08058 1.90603 1.89460 1.88390 1.94132 1.90627 1.89115 1.95322 1.88857 1.96733 2.02994 1.88490 1.90800 1.84409 1.81372 1.91017 1.95110 1.88153 1.94679 1.87893 1.89265 1.90811 1.91099 1.97147 1.91233 1.88460 1.87547 1.94428 2.06733 1.89250 1.77676 1.88694 1.88728 1.81936 1.94187 1.89622 2.05847 1.84338 1.89688 1.99263 1.89632 1.89633 1.90848 1.91550 1.84903 1.96637 1.90532 1.91148 1.90650 1.91768 1.85299 1.96244 1.91865 1.90579 1.91642 1.89892 1.85856 1.96922 1.93754 1.91109 1.88473 1.90073 1.85674 1.80811 1.98206 1.91527 1.94819 1.92759 1.88243 1.95914 1.83988 1.94547 1.81442 1.96548 1.93080 1.88571 1.91286 1.97316 1.89922 1.88189 1.90942 2.17663 2.09204 2.01438 1.85966 1.95668 1.94502 1.95814 1.85496 1.88747 1.95698 1.96851 1.90618 1.86648 1.88136 1.88082 1.97912 1.91756 1.90582 1.88178 1.91609 1.85964 1.84584 1.94265 1.89653 1.95568 1.91607 1.90566 1.90134 1.96932 1.97696 1.87242 1.86695 1.87139 2.09046 2.12989 2.06251 1.93884 1.92365 1.91254 1.85913 1.94098 1.88747 1.09889 3.06293 -1.12457 3.10841 0.98044 -1.11864 -1.01729 3.04265 1.01321 -3.08972 0.97022 -1.05922 1.11008 -1.11316 3.14058 1.06073 -3.12731 -1.03807 -3.11830 -1.02315 1.06609 -1.03738 1.05777 -3.13618 3.05446 0.91366 -1.11931 0.98638 -1.15442 3.09580 -1.13481 3.00757 0.97460 -3.05832 -0.95002 1.14075 -0.97333 1.13498 -3.05744 1.10911 -3.06577 -0.97500 3.06072 0.89493 -1.18359 -0.93625 -3.10204 1.10263 1.00602 -1.15976 3.04491 0.08312 -3.07565 -2.16909 0.95533 2.15183 -1.00693 1.01374 3.06494 -1.06066 -3.10114 -1.04994 1.10764 -1.02679 1.02441 -3.10119 -0.81147 -2.94646 1.33261 -2.95657 1.19163 -0.81249 1.26046 -0.87453 -2.87865 -1.01201 -3.13329 1.12794 -3.10634 1.05556 -0.96638 1.13920 -0.98209 -3.00403 1.01281 -1.10554 3.13273 3.10538 0.98702 -1.05789 -1.13441 3.03041 0.98551 -3.03467 -0.95723 1.17313 1.13632 -3.06942 -0.93907 -0.92512 1.15233 -3.00050 2.98725 -1.05958 1.02798 0.76723 3.00359 -1.19204 -1.21822 1.01814 3.10569 -2.85686 1.30973 -0.79842 -0.71904 -2.83563 1.33941 1.26615 -0.85044 -2.95859 1.47257 -0.50720 -2.59787 -0.69033 -2.67010 1.52241 -2.81359 1.48983 -0.60084 0.98491 -1.08208 3.06608 3.08532 1.01833 -1.11669 -1.10225 3.11394 0.97892 0.89477 3.01538 -1.24170 3.02310 -1.13948 0.88663 -1.23886 0.88176 2.90786 -0.91788 1.18908 -3.06045 1.22418 -2.95205 -0.91839 -3.03124 -0.92428 1.10937 -3.04002 -0.92045 1.20016 -0.89199 1.22759 -2.93499 1.11739 -3.04622 -0.92562 0.40839 2.55685 -1.60792 2.54761 -1.58712 0.53130 -1.64147 0.50699 2.62540 -2.00515 2.13049 0.07095 0.05866 -2.08888 2.13477 2.17271 0.02517 -2.03437 2.89901 -0.26910 0.67899 -2.48912 -1.34296 1.77211 2.15601 -0.96931 -2.05150 1.10636 0.01791 -3.10741 2.92169 0.85876 -1.26781 0.79464 -1.26828 2.88833 -1.22461 2.99565 0.86907 2.41385 -1.81289 0.26223 -0.70059 1.35585 -2.85221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.008024 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.517230e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 20 20 20 21 21 21 22 23 23 23 24 25 25 25 16 53 18 22 54 24 6 8 13 20 7 18 26 9 11 27 12 14 23 10 15 28 16 17 29 12 30 31 32 33 21 34 35 22 36 37 19 38 39 19 24 18 40 41 42 43 44 45 46 22 47 48 49 50 51 52 25 55 56 57 1.4791 0.9919 1.2601 1.4808 0.9914 1.2607 1.5699 1.5967 1.5641 1.5608 1.5834 1.5441 1.1139 1.5429 1.5509 1.1104 1.5556 1.5581 1.5626 1.5431 1.5453 1.1132 1.5586 1.5418 1.1105 1.5465 1.1076 1.109 1.1091 1.1071 1.5518 1.1089 1.103 1.5372 1.1059 1.1076 1.559 1.1037 1.1075 1.5749 1.5487 1.5389 1.11 1.1048 1.1034 1.1041 1.102 1.1026 1.1027 1.5438 1.1069 1.1099 1.1118 1.1066 1.1025 1.1031 1.5197 1.1033 1.1085 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 22 6 6 6 8 8 13 5 5 5 7 7 18 6 6 6 9 9 11 5 5 5 12 12 14 7 7 7 10 10 15 9 9 9 16 16 17 7 7 7 12 12 30 8 8 8 11 11 32 5 5 5 21 21 34 8 8 8 22 22 36 9 9 9 19 19 38 1 1 1 10 10 19 10 10 10 18 18 40 2 2 6 15 15 15 16 16 42 5 5 5 44 44 45 13 13 13 22 22 47 3 3 3 14 14 21 8 8 8 50 50 51 4 4 16 24 24 24 55 55 56 1 3 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 53 54 8 13 20 13 20 20 7 18 26 18 26 26 9 11 27 11 27 27 12 14 23 14 23 23 10 15 28 15 28 28 16 17 29 17 29 29 12 30 31 30 31 31 11 32 33 32 33 33 21 34 35 34 35 35 22 36 37 36 37 37 19 38 39 38 39 39 10 19 24 19 24 24 18 40 41 40 41 41 6 17 17 16 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 14 21 49 21 49 49 50 51 52 51 52 52 16 25 25 55 56 57 56 57 57 109.2036 108.5522 107.9432 111.2325 109.2189 108.3558 111.9067 108.2071 112.7212 116.3064 107.9971 109.3196 105.6588 103.9177 109.4493 111.7882 107.8037 111.5441 107.6519 108.4399 109.3232 109.4903 112.962 109.5665 107.9805 107.4577 111.3995 118.4364 108.4352 101.8055 108.1148 108.1376 104.2347 111.2644 108.6493 117.9505 105.6114 108.6805 114.1662 108.6507 108.653 109.3482 109.7509 105.9428 112.662 109.1671 109.5192 109.2357 109.8757 106.1696 112.4391 109.9306 109.1954 109.8039 108.7981 106.4878 112.8302 111.0116 109.4977 107.9857 108.9044 106.3834 103.6113 113.5574 109.7342 111.6234 110.4398 107.853 112.2471 105.4216 111.4673 103.9543 112.6131 110.6311 108.0412 109.6093 113.0543 108.8066 107.8245 109.4026 124.7149 119.865 115.4129 106.5562 112.0951 111.4515 112.1812 106.2934 108.1439 112.1259 112.7865 109.2165 106.941 107.794 107.7638 113.3969 109.8669 109.1962 107.8163 109.7843 106.549 105.7563 111.3036 108.6633 112.0539 109.7843 109.1875 108.9379 112.8329 113.2757 107.2808 106.968 107.2218 119.7648 122.0399 118.1771 111.074 110.218 109.5855 106.5126 111.2119 108.1575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D207 D208 D209 53 53 53 54 54 54 8 8 8 13 13 13 20 20 20 6 6 6 13 13 13 20 20 20 6 6 6 8 8 8 20 20 20 6 6 6 8 8 8 13 13 13 5 5 5 18 18 18 26 26 26 5 5 7 7 26 26 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 5 5 5 14 14 14 23 23 23 5 5 5 12 12 12 23 23 23 5 5 5 12 12 12 14 14 14 7 7 7 15 15 15 28 28 28 7 7 7 10 10 10 28 28 28 9 9 9 17 17 17 29 29 29 9 9 9 16 16 16 29 29 29 7 7 7 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 1 1 1 10 10 10 24 24 24 1 1 10 10 19 19 10 10 40 40 41 41 13 13 13 47 47 47 48 48 48 4 4 4 16 16 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 24 24 24 24 24 16 16 16 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 25 25 25 25 25 10 19 24 14 21 49 7 18 26 7 18 26 7 18 26 12 14 23 12 14 23 12 14 23 21 34 35 21 34 35 21 34 35 44 45 46 44 45 46 44 45 46 9 11 27 9 11 27 9 11 27 2 17 2 17 2 17 10 15 28 10 15 28 10 15 28 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 22 36 37 22 36 37 22 36 37 50 51 52 50 51 52 50 51 52 16 17 29 16 17 29 16 17 29 19 38 39 19 38 39 19 38 39 1 19 24 1 19 24 1 19 24 18 40 41 18 40 41 18 40 41 8 32 33 8 32 33 8 32 33 22 47 48 22 47 48 22 47 48 3 21 49 3 21 49 3 21 49 16 42 43 16 42 43 16 42 43 15 42 43 15 42 43 15 42 43 4 25 4 25 4 25 2 6 2 6 2 6 3 14 49 3 14 49 3 14 49 55 56 57 55 56 62.8091 175.3358 -64.5825 178.1445 56.2216 -64.0472 -58.279 174.3393 58.0616 -177.0256 55.5927 -60.6851 63.6052 -63.7765 179.9457 60.7727 -179.1896 -59.4816 -178.662 -58.6243 61.0837 -59.4363 60.6014 -179.6906 175.015 52.3551 -64.1259 56.5162 -66.1436 177.3753 -65.0142 172.3259 55.8449 -175.221 -54.4253 65.3679 -55.7597 65.0359 -175.1709 63.5536 -175.6508 -55.8576 175.3665 51.2723 -67.8154 -53.6433 -177.7375 63.1748 57.6398 -66.4544 174.458 4.7684 -176.2143 -124.2741 54.7432 123.2968 -57.6858 58.073 175.5958 -60.7849 -177.69 -60.1672 63.4521 -58.8409 58.6819 -177.6988 -46.5027 -168.8269 76.3442 -169.4138 68.262 -46.5669 72.2078 -50.1164 -164.9453 -57.9931 -179.5337 64.6159 -177.984 60.4753 -55.375 65.2668 -56.2739 -172.1243 58.0286 -63.3431 179.4932 177.9173 56.5456 -60.6181 -65.0044 173.6239 56.4602 -173.9044 -54.8776 67.1833 65.076 -175.8972 -53.8362 -53.0338 65.993 -171.946 171.1586 -60.6997 58.9093 43.9728 172.1144 -68.2766 -69.7923 58.3494 177.9584 -163.6267 75.095 -45.6836 -41.1415 -162.4198 76.8016 72.6065 -48.6717 -169.4503 84.2955 -29.1381 -148.9266 -39.6341 -153.0677 87.1439 -161.2843 85.2821 -34.5064 56.4312 -61.9906 175.6729 176.7755 58.3537 -63.9828 -63.1593 178.4189 56.0824 51.2828 172.7846 -71.1259 173.2247 -65.2736 50.8159 -70.9649 50.5368 166.6263 -52.5863 68.132 -175.3488 70.1449 -169.1368 -52.6177 -173.6732 -52.9549 63.5642 -174.172 -52.7324 68.7729 -51.1 70.3395 -168.1552 64.0279 -174.5325 -53.0272 23.2943 146.3714 -92.255 145.8642 -91.0587 30.3149 -94.1573 28.9199 150.2934 -114.7709 122.2058 4.2016 3.4733 -119.55 122.4458 124.5979 1.5746 -116.4296 166.123 -15.3954 38.9297 -142.5887 -76.9163 101.5654 123.5237 -55.5448 -117.5432 63.3882 1.0205 -178.0481 167.3897 49.1962 -72.6513 45.5202 -72.6733 165.4792 -70.1731 171.6333 49.7858 138.1613 -104.0302 14.8854 -40.2838 77.5247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2222999999998 AuxInfo=1/0/N:25,23,20,21,11,15,12,13,19,17,14,24,22,9,7,10,18,6,8,5,16,4,3,2,1/CRV:12.3,17.3,22.1,24.1/rA:57OO1OO1CCCCCCCCCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s7;s8s11;s5;s8;s9;s1s10;s10;s2s6s17;s15s16;s5;s13;s3s14s21;s8;s4s16;s24;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s23;s23;s23;s1;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5824779 0.1144620 0.1044780 -9.98483 -9.96361 -9.93330 -9.91007 -9.90740 -9.90735 -9.90535 -9.90460 -9.90383 -9.90043 -9.89924 -9.89618 -9.89524 -9.88808 -9.88274 -9.87950 -9.87726 -9.87706 -9.87645 -9.86463 -0.99126 -0.96910 -0.96807 -0.93463 -0.79943 -0.77503 -0.73536 -0.71672 -0.70077 -0.69726 -0.67661 -0.65667 -0.63982 -0.63361 -0.62993 -0.59082 -0.56974 -0.55255 -0.54703 -0.53784 -0.52966 -0.50715 -0.50010 -0.48236 -0.46268 -0.45638 -0.44788 -0.43813 -0.43128 -0.42689 -0.42445 -0.41035 -0.40751 -0.40082 -0.39316 -0.38662 -0.38141 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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 H 1S 2S 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 1 -1.9488 2.7991 -2.7155 4.3597 -151.5049 -158.0233 -152.2670 -11.6386 -5.5821 9.4878 2.4268 -4.0915 1.6647 -11.6386 -5.5821 9.4878 -138.2477 20.3368 3.6281 10.6462 -42.6785 -70.5451 4.7302 -9.3461 -13.8750 -26.3605 -10786.3872 -1972.2571 -795.2393 -454.8000 -344.1136 -7.5522 9.0231 5.6685 22.1243 -2056.0285 -2019.7367 -444.7807 161.8298 39.6953 12.9818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,23,20,21,11,15,12,13,19,17,14,24,22,9,7,10,18,6,8,5,16,4,3,2,1/CRV:12.3,17.3,22.1,24.1/rA:57OO1OO1CCCCCCCCCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s7;s8s11;s5;s8;s9;s1s10;s10;s2s6s17;s15s16;s5;s13;s3s14s21;s8;s4s16;s24;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s23;s23;s23;s1;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5605279 0.1120798 0.1033168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 300 300 300 301 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 115102 LenC2= 19900 LenP2D= 62061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.09D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 300 300 300 301 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1118.21185493357 -1118.43542784344 -0.223572909872 -1118.70037138511 -0.264943541669 -1117.52272525968 1.177646125429 -1118.69968978583 -1.176964526151 -1118.83384269051 -0.134152904682 -1118.83420806958 -0.000365379066 -1118.83447893773 -0.000270868159 -1118.83449478984 -0.000015852110 -1118.83509474304 -0.000599953196 -1118.83510412330 -0.000009380264 -1118.83510186036 0.000002262941 -1118.83510446381 -0.000002603450 -1118.83510453757 -0.000000073755 -1118.83510453819 -0.000000000620 -1118.83510453832 -0.000000000135 -1118.83510453837 -0.000000000048 -1118.83510453830 0.000000000074 -1118.83510454 18 1.114684085971e+03 -7.547450772133e+03 2.844667592321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 983040000 MDV= 982837331 LenX= 982837331 LenY= 982738294 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. -7.66703565e-01 1.10126879e+00 -1.06837236e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004873489 0.019585559 -0.038987088 0.015853231 -0.038785542 0.017216750 0.022000688 0.012144702 0.022782906 0.007594603 -0.043217864 0.034352461 0.000473488 -0.006034942 0.004518588 0.004414530 -0.003562280 0.010249846 -0.004590379 0.006225740 -0.008249824 0.001666030 0.004765216 -0.003154382 0.008772416 -0.001452275 0.010661613 0.010833695 0.010511184 -0.008379218 0.002628217 -0.000165418 0.000016931 0.001137548 -0.001242949 0.000405381 -0.003167213 -0.002887990 -0.000819265 0.000490592 -0.000892834 0.000838864 0.004395318 0.008318371 -0.000981394 0.007785829 0.002239306 0.026724678 -0.005967042 -0.005641173 0.004316294 -0.002351121 0.026200978 -0.016224934 0.000934099 0.010581735 -0.002033870 0.000593076 0.001605082 -0.001235608 -0.004544930 -0.000830881 -0.001189422 -0.015952833 0.001759005 -0.002345921 -0.002175210 -0.003733967 0.001798185 -0.017444027 0.024890523 -0.008906058 -0.012109310 -0.013111629 0.003612967 -0.001126855 0.005069302 -0.008998132 -0.000458698 -0.003696794 0.007367178 0.000108257 -0.000197581 -0.007304807 -0.004381406 -0.001747518 0.003580182 -0.004691442 0.003604165 0.004091540 -0.001465261 0.001684014 -0.008092165 0.005054336 0.005167453 -0.002408016 0.001858378 -0.003273878 0.006961229 -0.001701953 0.003166323 -0.008437498 -0.006562386 -0.003242296 0.002682386 -0.000097702 -0.005221825 0.006054551 0.001277352 0.005587579 -0.003944412 0.001262935 0.006447639 0.000076526 0.003231692 -0.000362703 0.006622469 -0.001155652 0.005317510 -0.008589688 0.000387812 -0.007953448 0.001437483 -0.007756635 -0.001841182 0.001521454 -0.004665987 -0.001392548 -0.005896320 0.007166341 0.001323527 0.000275095 -0.003925298 0.005703471 0.003226427 -0.003968802 -0.005473927 -0.003631023 0.000763015 0.002081420 0.007814806 0.003098009 -0.005269829 -0.006797655 -0.005734842 0.003341828 -0.012566848 0.003501912 0.005125550 0.001801442 0.003299697 -0.005428079 -0.003055889 -0.007312636 0.001094490 -0.001902250 0.002398645 -0.016152016 -0.007544750 0.011570357 -0.011670494 -0.004556542 -0.001619315 0.008398411 -0.001315111 -0.000962589 0.005611253 -0.006919315 -0.003789085 -0.003067474 0.003459173 0.043217864 0.009496637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.85966324231 -1118.85968714755 -0.000023905243 -1118.85968709816 0.000000049385 -1118.85968730020 -0.000000202040 -1118.85968737947 -0.000000079268 -1118.85968738731 -0.000000007839 -1118.85968738755 -0.000000000241 -1118.85968738758 -0.000000000031 -1118.85968738758 0.000000000000 -1118.85968739 9 1.113196502551e+03 -7.493344328325e+03 2.818504136318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 983040000 MDV= 982837331 LenX= 982837331 LenY= 982738294 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.779391 -18.766339 -18.759342 -18.748165 -9.998096 -9.992354 -9.975165 -9.939789 -9.915947 -9.914184 -9.913644 -9.912772 -9.912626 -9.910430 -9.908339 -9.907567 -9.907159 -9.901884 -9.895722 -9.888860 -9.887119 -9.883308 -9.882242 -9.881468 -9.868776 -0.965034 -0.955351 -0.945588 -0.913999 -0.793966 -0.772501 -0.729929 -0.713878 -0.698838 -0.692019 -0.677176 -0.654120 -0.640140 -0.632161 -0.626887 -0.590157 -0.568921 -0.551411 -0.541426 -0.535268 -0.521959 -0.504173 -0.492270 -0.481456 -0.457845 -0.451135 -0.444490 -0.433701 -0.429751 -0.424577 -0.421856 -0.407160 -0.403370 -0.396722 -0.391262 -0.385706 -0.380412 -0.378366 -0.370599 -0.367283 -0.360801 -0.358344 -0.353554 -0.347181 -0.343435 -0.338414 -0.336884 -0.327894 -0.326276 -0.324223 -0.318953 -0.314862 -0.312481 -0.306720 -0.299343 -0.298056 -0.294397 -0.293023 -0.289859 -0.283325 -0.280010 -0.273480 -0.263321 -0.260914 -0.255824 -0.249617 -0.241150 -0.208339 -0.205003 -0.195079 -0.078732 -0.069955 0.015332 0.047244 0.061527 0.067063 0.072024 0.083458 0.086910 0.092287 0.096189 0.098579 0.103185 0.106261 0.108805 0.110738 0.117892 0.120291 0.124111 0.127883 0.129707 0.131811 0.134627 0.140881 0.142274 0.144321 0.149539 0.155432 0.157680 0.159316 0.165343 0.167713 0.167955 0.175012 0.177910 0.180375 0.181994 0.190723 0.192421 0.198785 0.200964 0.204611 0.209437 0.209893 0.212390 0.219686 0.222334 0.224206 0.230083 0.233348 0.234935 0.243276 0.246128 0.250886 0.255526 0.259650 0.263006 0.270746 0.275290 0.278004 0.285289 0.294183 0.299080 0.302611 0.306543 0.308242 0.315843 0.323318 0.328603 0.336656 0.341218 0.347023 0.360417 0.362278 0.366064 0.375505 0.382698 0.386088 0.391370 0.397716 0.405796 0.408558 0.410639 0.415990 0.419995 0.427483 0.434693 0.439077 0.451100 0.453950 0.459514 0.465105 0.471589 0.472708 0.483386 0.487562 0.497683 0.499186 0.512415 0.515448 0.522424 0.525878 0.533786 0.537510 0.545214 0.559600 0.566769 0.573588 0.590405 0.597259 0.603677 0.608478 0.621948 0.628182 0.630737 0.649669 0.656807 0.660920 0.689257 0.693053 0.715064 0.757799 0.761488 0.777081 0.782848 0.798407 0.813083 0.825984 0.839561 0.849061 0.860566 0.869733 0.875468 0.878414 0.899279 0.902954 0.912050 0.917686 0.929643 0.934473 0.949312 0.954291 0.963287 0.970023 1.000624 1.002603 1.014731 1.021741 1.035886 1.040724 1.047377 1.060508 1.062796 1.072555 1.078727 1.089713 1.097808 1.107863 1.109711 1.117737 1.122652 1.138969 1.144799 1.151371 1.164303 1.172745 1.180287 1.190972 1.198596 1.211030 1.219577 1.232392 1.238584 1.247445 1.259146 1.268165 1.273189 1.308520 1.315976 1.336633 1.360068 1.380414 1.408559 1.441585 1.473772 1.498937 1.531872 1.589231 1.618079 1.654110 1.691114 1.714738 1.785920 1.793809 22.395452 22.473380 22.524942 22.553340 22.579285 22.602573 22.609811 22.610804 22.625869 22.640290 22.664715 22.669480 22.676850 22.680990 22.698925 22.706893 22.719688 22.728025 22.745758 22.756681 22.798916 41.536702 41.545015 41.549435 41.552682 29.117232 29.116814 29.116447 29.118251 15.955597 15.955490 15.958697 15.960262 15.955707 15.955592 15.957427 15.954496 15.959460 15.959828 15.956582 15.956240 15.954613 15.957048 15.956896 15.956486 15.956688 15.956521 15.955630 15.955450 15.955053 2.563531 2.636050 2.576023 2.518252 1.363340 1.341261 1.441991 1.409825 1.392442 1.574098 1.496116 1.448437 1.545568 1.350904 1.508564 1.401663 1.429927 1.406064 1.517911 1.331836 1.302519 1.466012 1.569256 1.380840 1.227707 1.349764 1.299542 1.412441 1.117020 1.157642 1.167140 1.099254 1.131247 1.190889 1.198404 1.367008 1.269556 1.581678 1.485555 1.308620 1.299908 1.512894 1.193744 1.252585 1.354418 1.222964 1.287562 1.381962 1.455879 1.400738 1.639069 1.357789 1.328869 1.374321 1.360576 1.334687 1.422898 1.460752 1.388591 1.463562 1.605785 1.398220 1.722746 1.384998 1.941996 1.850715 1.538545 2.194660 2.340300 2.232113 2.037356 2.061341 1.446241 1.470488 1.168505 1.193774 1.221497 1.197471 1.220584 1.215979 1.269603 1.284612 1.157167 1.264676 1.198812 1.038671 1.364996 1.122512 1.373989 1.303811 1.366053 1.278812 1.229198 1.245805 1.233356 1.363943 1.417914 1.472132 1.378213 1.389284 1.424666 1.334543 1.331205 1.464216 1.527224 1.398110 1.421493 1.430513 1.359021 1.332130 1.326088 1.362921 1.423986 1.382171 1.513493 1.438503 1.414530 1.542964 1.577547 1.483717 1.593572 1.522100 1.425899 1.597652 1.580245 1.409716 1.750448 1.609873 1.717562 1.602404 1.521394 1.662451 1.723970 1.521994 1.714842 1.714024 1.662841 1.610924 1.870943 1.622864 1.885978 2.190040 1.972392 1.747470 1.959545 2.281665 1.823892 2.429369 2.047672 2.199023 1.969176 2.335073 2.068205 2.326163 2.410064 2.220228 2.158368 2.160380 2.139999 1.892403 2.205771 2.142149 2.731660 2.304622 2.080902 2.349971 2.093078 2.188932 2.170950 2.138984 2.135799 2.463814 2.068821 2.035395 2.107387 2.314223 2.039470 2.086326 1.972992 2.090872 2.113985 2.332491 2.185327 1.971284 2.049566 2.107269 2.096729 2.279142 2.277978 2.184787 2.333462 2.394822 2.253241 2.440257 2.438809 2.302097 2.351056 2.521879 2.608760 2.628220 2.681367 2.756292 2.871299 2.587409 2.832893 2.783187 2.865856 2.848935 2.976549 2.918769 2.796246 2.916494 2.750107 2.840845 2.899430 2.943286 2.827988 2.903666 2.938917 3.031459 2.883198 2.849570 2.848359 2.766087 2.760179 2.799142 2.867281 2.723208 2.771123 2.757221 2.781065 2.772960 2.853899 2.764698 2.797651 2.765530 2.922822 2.888514 2.747798 2.761236 2.967325 2.766076 2.804660 2.723290 2.817557 2.771333 2.877034 2.927507 2.817915 2.904731 2.891625 2.888633 2.896464 3.210543 3.153409 3.121648 3.278013 3.374746 3.361596 3.818294 4.997228 4.837296 5.064155 4.687423 57.421422 57.415964 57.415986 57.416400 57.411709 57.393134 57.400355 57.415671 57.403977 57.405349 57.385768 57.405859 57.388008 57.375443 57.386686 57.385798 57.390596 57.391193 57.397623 57.403053 57.404972 105.843973 105.845932 105.844250 105.843429 1.113196502551D+03 PT26093.900S Mon Jan 8 09:41:16 2018 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 1.13226 0.85945 0.94215 0.91166 1.34008 1.08523 1.04782 0.52145 0.27744 0.30484 1.13247 0.85919 0.97342 0.85800 1.30227 1.11738 0.97506 0.38831 0.23224 0.32973 1.13228 0.85949 0.94152 0.91098 1.04249 1.19344 1.23171 0.28167 0.38825 0.44490 1.13248 0.85919 0.97496 0.85280 1.34426 1.04324 1.00555 0.41655 0.26331 0.28339 1.17439 0.81381 0.71044 0.64011 0.84142 0.85905 0.85690 -0.05940 -0.08831 -0.13113 1.17429 0.81380 0.71438 0.68098 0.87188 0.86462 0.90093 0.02877 0.11679 0.17175 1.17429 0.81391 0.71940 0.59270 0.87087 0.85836 0.89960 0.03904 0.02093 0.09984 1.17438 0.81392 0.71740 0.54686 0.86044 0.85717 0.84710 -0.08798 -0.06847 -0.11083 1.17427 0.81389 0.71702 0.59503 0.87844 0.85900 0.90336 0.05049 0.03267 0.13076 1.17425 0.81393 0.72009 0.57245 0.85953 0.87304 0.92024 0.00813 0.01961 0.18969 1.17423 0.81410 0.71936 0.65185 0.87843 0.88338 0.92248 0.07830 0.16865 0.25578 1.17425 0.81406 0.71833 0.67253 0.87047 0.89739 0.91097 0.10686 0.16558 0.21011 1.17423 0.81409 0.71781 0.67351 0.86487 0.91613 0.90233 0.07199 0.20434 0.20413 1.17424 0.81404 0.72097 0.66849 0.87118 0.89683 0.91592 0.08728 0.18342 0.22864 1.17423 0.81413 0.72195 0.63493 0.85475 0.91657 0.91522 0.06304 0.21964 0.24087 1.17432 0.81371 0.73887 0.52565 0.91666 0.92046 0.73349 -0.02508 0.07914 -0.08279 1.17418 0.81401 0.72118 0.67648 0.87860 0.93050 0.90941 0.16643 0.21353 0.21159 1.17464 0.81361 0.79110 0.36750 0.90632 0.87294 0.67338 0.05350 0.07109 0.14279 1.17424 0.81410 0.72208 0.64864 0.89841 0.85100 0.93804 0.14903 0.09966 0.23136 1.17417 0.81419 0.71645 0.76979 0.93349 0.93484 0.86696 0.25524 0.27201 0.17087 1.17424 0.81412 0.72270 0.63087 0.87592 0.88145 0.92847 0.13581 0.13480 0.20955 1.17437 0.81405 0.74235 0.52922 0.75711 0.90895 0.90448 0.03007 0.07010 0.17624 1.17421 0.81420 0.72097 0.73439 0.92608 0.91930 0.87985 0.26065 0.25819 0.17172 1.17459 0.81370 0.79723 0.32692 0.94975 0.79668 0.73937 0.05378 0.11777 0.14746 1.17413 0.81422 0.72622 0.69872 0.87939 0.94199 0.94729 0.15966 0.21778 0.21920 0.51681 0.23717 0.52226 0.22402 0.52093 0.21278 0.51424 0.20151 0.52074 0.25792 0.52159 0.25386 0.51871 0.27234 0.52058 0.25933 0.52203 0.27614 0.51566 0.22061 0.51658 0.24974 0.51718 0.26648 0.52052 0.23942 0.51980 0.24733 0.51358 0.24138 0.51250 0.21119 0.51895 0.26023 0.51205 0.24206 0.51844 0.24182 0.52040 0.25637 0.51197 0.21683 0.51615 0.24701 0.52011 0.28978 0.52904 0.26267 0.51465 0.26050 0.51887 0.25113 0.52076 0.25004 0.49596 0.15108 0.50035 0.16567 0.51017 0.24248 0.50668 0.23272 0.50891 0.23906 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 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.422384 -0.168063 -0.426736 -0.175724 0.382698 -0.338190 -0.088958 0.450009 -0.154942 -0.150959 -0.546550 -0.540543 -0.543418 -0.561014 -0.555310 0.205586 -0.695925 0.133131 -0.526558 -0.908011 -0.507944 -0.106954 -0.859571 0.082750 -0.778577 0.246016 0.253723 0.266285 0.284253 0.221339 0.224551 0.208950 0.220090 0.201833 0.263732 0.233675 0.216338 0.240063 0.232879 0.245033 0.276317 0.220817 0.245895 0.239743 0.223229 0.271195 0.236838 0.190114 0.208289 0.224849 0.230000 0.229195 0.352961 0.333977 0.247354 0.260599 0.252026 0.00000 -9.99235 -9.97517 -9.93979 -9.91595 -9.91418 -9.91364 -9.91277 -9.91263 -9.91043 -9.90834 -9.90757 -9.90716 -9.90188 -9.89572 -9.88886 -9.88712 -9.88331 -9.88224 -9.88147 -9.86878 -0.96503 -0.95535 -0.94559 -0.91400 -0.79397 -0.77250 -0.72993 -0.71388 -0.69884 -0.69202 -0.67718 -0.65412 -0.64014 -0.63216 -0.62689 -0.59016 -0.56892 -0.55141 -0.54143 -0.53527 -0.52196 -0.50417 -0.49227 -0.48146 -0.45785 -0.45113 -0.44449 -0.43370 -0.42975 -0.42458 -0.42186 -0.40716 -0.40337 -0.39672 -0.39126 -0.38571 -0.38041 -0.37837 -0.37060 -0.36728 -0.36080 -0.35834 -0.35355 -0.34718 -0.34344 -0.33841 -0.33688 -0.32789 -0.32628 -0.32422 -0.31895 -0.31486 -0.31248 -0.30672 -0.29934 -0.29806 -0.29440 -0.29302 -0.28986 -0.28333 -0.28001 -0.27348 -0.26332 -0.26091 -0.25582 -0.24962 -0.24115 -0.20834 -0.20500 -0.19508 -0.07873 -0.06995 0.01533 0.04724 0.06153 0.06706 0.07202 0.08346 0.08691 0.09229 0.09619 0.09858 0.10318 0.10626 0.10881 0.11074 0.11789 0.12029 0.12411 0.12788 0.12971 0.13181 0.13463 0.14088 0.14227 0.14432 0.14954 0.15543 0.15768 0.15932 0.16534 0.16771 0.16796 0.17501 0.17791 0.18038 0.18199 0.19072 0.19242 0.19878 0.20096 0.20461 0.20944 0.20989 0.21239 0.21969 0.22233 0.22421 0.23008 0.23335 0.23494 0.24328 0.24613 0.25089 0.25553 0.25965 0.26301 0.27075 0.27529 0.27800 0.28529 0.29418 0.29908 0.30261 0.30654 0.30824 0.31584 0.32332 0.32860 0.33666 0.34122 0.34702 0.36042 0.36228 0.36606 0.37551 0.38270 0.38609 0.39137 0.39772 0.40580 0.40856 0.41064 0.41599 0.42000 0.42748 0.43469 0.43908 0.45110 0.45395 0.45951 0.46511 0.47159 0.47271 0.48339 0.48756 0.49768 0.49919 0.51241 0.51545 0.52242 0.52588 0.53379 0.53751 0.54521 0.55960 0.56677 0.57359 0.59040 0.59726 0.60368 0.60848 0.62195 0.62818 0.63074 0.64967 0.65681 0.66092 0.68926 0.69305 0.71506 0.75780 0.76149 0.77708 0.78285 0.79841 0.81308 0.82598 0.83956 0.84906 0.86057 0.86973 0.87547 0.87841 0.89928 0.90295 0.91205 0.91769 0.92964 0.93447 0.94931 0.95429 0.96329 0.97002 1.00062 1.00260 1.01473 1.02174 1.03589 1.04072 1.04738 1.06051 1.06280 1.07256 1.07873 1.08971 1.09781 1.10786 1.10971 1.11774 1.12265 1.13897 1.14480 1.15137 1.16430 1.17274 1.18029 1.19097 1.19860 1.21103 1.21958 1.23239 1.23858 1.24744 1.25915 1.26817 1.27319 1.30852 1.31598 1.33663 1.36007 1.38041 1.40856 1.44158 1.47377 1.49894 1.53187 1.58923 1.61808 1.65411 1.69111 1.71474 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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 H 1S|2S|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 1.13237 0.85937 0.94745 0.92388 1.33647 1.08841 1.00748 0.52613 0.31067 0.30596 1.13253 0.85914 0.97538 0.87211 1.29783 1.09492 0.97734 0.40290 0.24532 0.33675 1.13237 0.85942 0.94545 0.92761 1.02089 1.17559 1.23370 0.29871 0.39225 0.46289 1.13255 0.85913 0.97776 0.86562 1.28159 1.02662 1.05630 0.42294 0.35970 0.21644 1.17440 0.81381 0.70974 0.64222 0.83775 0.85733 0.85784 -0.05428 -0.06977 -0.12679 1.17432 0.81380 0.71299 0.69660 0.87224 0.85738 0.89417 0.01592 0.09511 0.16426 1.17434 0.81392 0.71894 0.60240 0.86436 0.84813 0.89497 0.02960 0.02284 0.11696 1.17440 0.81392 0.71696 0.55046 0.85682 0.85404 0.84511 -0.08628 -0.05372 -0.11210 1.17432 0.81394 0.71819 0.60134 0.87227 0.85096 0.89964 0.03856 0.03818 0.13050 1.17431 0.81394 0.71897 0.60796 0.84047 0.86552 0.92056 0.00378 0.02888 0.18208 1.17427 0.81412 0.71834 0.66530 0.86962 0.87524 0.91691 0.08328 0.16654 0.23944 1.17428 0.81408 0.71739 0.68249 0.86288 0.89224 0.90576 0.10747 0.15697 0.20063 1.17427 0.81410 0.71664 0.68722 0.85958 0.90944 0.89518 0.07302 0.19550 0.20041 1.17427 0.81405 0.72073 0.67276 0.86750 0.89353 0.90935 0.09102 0.17826 0.22488 1.17429 0.81416 0.72230 0.64888 0.84192 0.90864 0.91047 0.07723 0.21862 0.20258 1.17451 0.81371 0.73793 0.57282 0.89737 0.90136 0.69867 0.01740 0.08536 -0.06428 1.17424 0.81404 0.71955 0.69590 0.86769 0.91981 0.90099 0.16287 0.20764 0.19973 1.17470 0.81364 0.79081 0.39244 0.89635 0.85897 0.66890 0.05264 0.06196 0.14049 1.17431 0.81411 0.72413 0.66546 0.89073 0.82224 0.94009 0.15685 0.08594 0.21436 1.17420 0.81420 0.71561 0.77087 0.92840 0.93147 0.86265 0.24772 0.26747 0.16570 1.17429 0.81415 0.72124 0.64624 0.86442 0.87499 0.92379 0.12649 0.13141 0.20585 1.17446 0.81405 0.74017 0.55348 0.72783 0.90070 0.90298 0.02320 0.06525 0.18604 1.17423 0.81422 0.71958 0.74201 0.92003 0.91473 0.87631 0.25918 0.25561 0.16784 1.17471 0.81374 0.79508 0.37482 0.88135 0.70380 0.84526 0.07251 0.16189 0.05794 1.17419 0.81428 0.72594 0.71395 0.88369 0.92236 0.93329 0.17847 0.20952 0.22997 0.51040 0.25933 0.51647 0.23884 0.51491 0.24147 0.50882 0.20205 0.51557 0.26747 0.51597 0.27255 0.51379 0.28560 0.51581 0.26695 0.51656 0.28860 0.51147 0.22871 0.51306 0.26038 0.51337 0.27227 0.51539 0.25603 0.51364 0.26231 0.50752 0.26095 0.50928 0.23982 0.51377 0.25470 0.50833 0.24478 0.51481 0.25743 0.51609 0.26443 0.50785 0.22389 0.51219 0.26254 0.51441 0.29834 0.52083 0.27653 0.51088 0.26673 0.51469 0.26087 0.51632 0.26181 0.48919 0.17366 0.49098 0.17858 0.50298 0.23127 0.50209 0.26559 0.50518 0.23916 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 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438200 -0.194219 -0.448884 -0.198635 0.357759 -0.296796 -0.086458 0.440393 -0.137883 -0.156474 -0.523065 -0.514201 -0.525362 -0.546352 -0.519095 0.165135 -0.662451 0.149078 -0.488219 -0.878283 -0.482865 -0.088167 -0.843754 0.118917 -0.785654 0.230270 0.244697 0.243619 0.289130 0.216957 0.211484 0.200610 0.217236 0.194834 0.259821 0.226551 0.214361 0.228581 0.224053 0.231533 0.250909 0.231524 0.246884 0.227757 0.219486 0.268263 0.225265 0.187254 0.202643 0.222389 0.224437 0.221868 0.337150 0.330438 0.265750 0.232318 0.255661 0.00000 -6.37074591e-01 5.92373592e-01 -1.46776495e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6193 1.5057 -3.7307 4.3367 -155.7815 -154.5300 -155.9497 -5.2088 1.2188 9.5432 -0.3611 0.8904 -0.5293 -5.2088 1.2188 9.5432 -130.4733 -5.8288 -19.6004 -1.4310 -82.2029 -100.2199 25.5361 -14.9688 -13.9468 -22.2459 -11057.9882 -1973.6200 -898.4482 -267.6594 -84.6311 70.0620 -13.4650 113.5578 9.6649 -1998.4852 -2130.4009 -466.2466 152.8607 33.9669 26.6835 0 -1118.8596874 4.573E-9 1.465E-5 -0.268476,0.6620263,-0.3935504,-3.8726371,0.9061734,7.0951585 C01 [X(C21H32O4)] -0.6370746 0.5923736 -1.467765 @ 0.000012474 0.000028944 0.000024974 0.000009505 -0.000017436 -0.000007387 -0.000000363 0.000004824 -0.000016290 -0.000044572 -0.000006367 -0.000009818 0.000006854 -0.000004966 -0.000001926 0.000004348 0.000011133 0.000004624 0.000005819 -0.000005351 -0.000006362 -0.000001693 0.000000983 0.000001093 0.000008324 -0.000004052 0.000020991 0.000008377 0.000022394 0.000014327 0.000000588 -0.000000699 0.000015660 0.000000362 0.000000993 0.000005481 -0.000006470 -0.000002965 -0.000013176 0.000000217 0.000000086 0.000005283 -0.000007548 -0.000004872 -0.000005449 -0.000000250 0.000024946 -0.000059816 0.000011548 0.000000578 -0.000005237 -0.000026615 0.000008737 -0.000023588 0.000006840 -0.000000790 0.000031107 -0.000007373 -0.000018027 0.000004415 -0.000004034 -0.000005599 -0.000013517 0.000010064 -0.000001768 0.000002857 -0.000000406 0.000001267 0.000003874 0.000059681 -0.000021036 0.000054373 0.000036001 -0.000058961 -0.000015060 -0.000001607 0.000009431 -0.000010964 0.000003803 -0.000009537 0.000007625 -0.000001019 0.000008268 -0.000001424 0.000001478 -0.000012993 -0.000005700 0.000000214 -0.000004589 0.000014825 0.000002148 0.000000983 0.000013213 0.000004778 -0.000004131 0.000013494 0.000000581 -0.000009560 0.000006308 -0.000004287 0.000009057 -0.000008318 -0.000006378 -0.000002368 -0.000011235 0.000001179 -0.000011138 -0.000004364 0.000001756 -0.000005444 0.000004210 -0.000001301 0.000000958 0.000022024 0.000003860 -0.000010618 0.000015556 -0.000008246 0.000016217 -0.000007102 -0.000000268 0.000003287 -0.000010800 -0.000007896 0.000007840 0.000003148 0.000009050 0.000002890 -0.000002046 -0.000005735 -0.000017242 -0.000005085 0.000001508 -0.000013161 -0.000003192 -0.000000488 -0.000011051 -0.000010484 -0.000001507 -0.000007652 -0.000008234 -0.000004489 0.000002243 -0.000017380 -0.000000376 0.000006927 -0.000003637 0.000003644 0.000007784 0.000009906 -0.000000660 0.000009087 0.000002622 -0.000001258 0.000006720 0.000011087 -0.000013223 0.000010414 -0.000007258 0.000002331 -0.000017499 -0.000003749 -0.000023795 0.000009659 -0.000017675 -0.000027169 0.000041233 -0.000002575 -0.000008309 0.000031990 0.000005774 316.2222999999998 AuxInfo=1/0/N:25,23,20,21,11,15,12,13,19,17,14,24,22,9,7,10,18,6,8,5,16,4,3,2,1/CRV:12.3,17.3,22.1,24.1/rA:57OO1OO1CCCCCCCCCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s7;s8s11;s5;s8;s9;s1s10;s10;s2s6s17;s15s16;s5;s13;s3s14s21;s8;s4s16;s24;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s23;s23;s23;s1;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000227100 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:25,23,20,21,11,15,12,13,19,17,14,24,22,9,7,10,18,6,8,5,16,4,3,2,1/CRV:12.3,17.3,22.1,24.1/rA:57OO1OO1CCCCCCCCCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s7;s8s11;s5;s8;s9;s1s10;s10;s2s6s17;s15s16;s5;s13;s3s14s21;s8;s4s16;s24;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s23;s23;s23;s1;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32074.inp" -scrdir="/scratch/" chk=000227100-Freq.chk nprocshared=4 mem=7GB #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 000227100 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000303 0.000073 0.075990 0.022893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.305815e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2442.7839580318 314 728 314 95 95 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 57 57 57 1.00e+00 60 F C21H32O4 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 0 316.2222999999998 AuxInfo=1/0/N:25,23,20,21,11,15,12,13,19,17,14,24,22,9,7,10,18,6,8,5,16,4,3,2,1/CRV:12.3,17.3,22.1,24.1/rA:57OO1OO1CCCCCCCCCCCCCC3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s9;s7;s8s11;s5;s8;s9;s1s10;s10;s2s6s17;s15s16;s5;s13;s3s14s21;s8;s4s16;s24;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s21;s21;s22;s23;s23;s23;s1;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5605278 0.1120798 0.1033168 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= 23005 NPrTT= 115102 LenC2= 19900 LenP2D= 62061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.09D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 299 299 300 300 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1118.25374480926 -1118.46230254693 -0.208557737671 -1118.66437764997 -0.202075103040 -1117.14733751296 1.517040137009 -1118.69270756301 -1.545370050050 -1118.85818042920 -0.165472866191 -1118.85849922689 -0.000318797683 -1118.85896154331 -0.000462316423 -1118.85901695607 -0.000055412761 -1118.85902707773 -0.000010121661 -1118.85960235279 -0.000575275063 -1118.85961056295 -0.000008210160 -1118.85960815501 0.000002407940 -1118.85961082548 -0.000002670467 -1118.85961091286 -0.000000087380 -1118.85961091354 -0.000000000676 -1118.85961091373 -0.000000000196 -1118.85961091369 0.000000000040 -1118.85961091376 -0.000000000067 -1118.85961091 19 1.113196853098e+03 -7.493344646673e+03 2.818504224629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 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= 760000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 2.30D+02 3.20D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 4.65D+01 1.40D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 9.94D-02 2.44D-02. 171 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 3.94D-05 5.40D-04. 83 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.87D-09 3.62D-06. 3 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.65D-13 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 770 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.336 2.549 213.359 3.473 -0.892 184.546 372.981 8.494 378.382 13.303 15.602 373.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13379.400S Mon Jan 8 10:37:28 2018 -18.77940 -18.76634 -18.75934 -18.74816 -9.99810 -9.99235 -9.97516 -9.93979 -9.91593 -9.91418 -9.91364 -9.91277 -9.91263 -9.91043 -9.90834 -9.90756 -9.90716 -9.90188 -9.89572 -9.88885 -9.88712 -9.88330 -9.88224 -9.88146 -9.86877 -0.96504 -0.95535 -0.94559 -0.91400 -0.79396 -0.77250 -0.72993 -0.71387 -0.69884 -0.69202 -0.67718 -0.65412 -0.64014 -0.63216 -0.62689 -0.59016 -0.56892 -0.55141 -0.54143 -0.53527 -0.52196 -0.50417 -0.49227 -0.48145 -0.45784 -0.45114 -0.44449 -0.43370 -0.42975 -0.42458 -0.42186 -0.40716 -0.40337 -0.39672 -0.39126 -0.38570 -0.38041 -0.37836 -0.37060 -0.36728 -0.36080 -0.35834 -0.35355 -0.34718 -0.34344 -0.33841 -0.33688 -0.32789 -0.32628 -0.32422 -0.31895 -0.31486 -0.31248 -0.30672 -0.29934 -0.29806 -0.29440 -0.29302 -0.28986 -0.28332 -0.28001 -0.27348 -0.26332 -0.26091 -0.25583 -0.24962 -0.24115 -0.20834 -0.20500 -0.19508 -0.07873 -0.06995 0.01533 0.04725 0.06153 0.06706 0.07202 0.08346 0.08691 0.09229 0.09619 0.09858 0.10319 0.10627 0.10881 0.11075 0.11790 0.12029 0.12411 0.12789 0.12971 0.13181 0.13464 0.14088 0.14228 0.14432 0.14954 0.15543 0.15768 0.15932 0.16534 0.16772 0.16796 0.17501 0.17791 0.18038 0.18200 0.19072 0.19243 0.19879 0.20097 0.20461 0.20944 0.20990 0.21239 0.21969 0.22234 0.22421 0.23009 0.23335 0.23494 0.24327 0.24613 0.25089 0.25553 0.25965 0.26301 0.27075 0.27529 0.27801 0.28529 0.29418 0.29909 0.30261 0.30655 0.30824 0.31585 0.32332 0.32860 0.33667 0.34122 0.34702 0.36042 0.36228 0.36607 0.37551 0.38270 0.38609 0.39137 0.39772 0.40580 0.40856 0.41065 0.41600 0.41999 0.42749 0.43470 0.43908 0.45110 0.45396 0.45953 0.46510 0.47159 0.47271 0.48339 0.48757 0.49768 0.49920 0.51241 0.51546 0.52243 0.52590 0.53378 0.53753 0.54523 0.55960 0.56677 0.57360 0.59040 0.59728 0.60369 0.60848 0.62193 0.62818 0.63075 0.64968 0.65682 0.66092 0.68926 0.69307 0.71508 0.75780 0.76149 0.77709 0.78285 0.79841 0.81309 0.82598 0.83957 0.84906 0.86057 0.86974 0.87547 0.87842 0.89928 0.90297 0.91205 0.91769 0.92964 0.93448 0.94932 0.95430 0.96329 0.97003 1.00062 1.00260 1.01473 1.02174 1.03588 1.04073 1.04738 1.06050 1.06279 1.07256 1.07873 1.08971 1.09781 1.10787 1.10971 1.11774 1.12266 1.13897 1.14480 1.15137 1.16431 1.17275 1.18029 1.19097 1.19860 1.21104 1.21957 1.23239 1.23858 1.24745 1.25915 1.26817 1.27319 1.30852 1.31598 1.33663 1.36007 1.38042 1.40855 1.44159 1.47378 1.49895 1.53188 1.58924 1.61808 1.65411 1.69111 1.71473 1.78593 1.79381 22.39546 22.47338 22.52495 22.55334 22.57929 22.60258 22.60982 22.61081 22.62587 22.64029 22.66472 22.66948 22.67685 22.68099 22.69893 22.70690 22.71969 22.72803 22.74576 22.75668 22.79892 41.53670 41.54501 41.54943 41.55268 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 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438232 -0.194226 -0.448899 -0.198633 0.357889 -0.296966 -0.086354 0.440512 -0.137903 -0.156193 -0.522997 -0.514234 -0.525605 -0.546495 -0.519142 0.165140 -0.662531 0.149157 -0.488225 -0.878289 -0.482699 -0.088064 -0.843829 0.118918 -0.785653 0.230306 0.244635 0.243589 0.289080 0.216955 0.211468 0.200609 0.217221 0.194870 0.259870 0.226572 0.214354 0.228578 0.224074 0.231524 0.250881 0.231544 0.246888 0.227742 0.219467 0.268247 0.225236 0.187232 0.202599 0.222393 0.224453 0.221873 0.337142 0.330436 0.265749 0.232312 0.255656 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 O O O O C C C C C C C C C C C C C C C C C C C C C -0.101090 -0.194226 -0.118463 -0.198633 0.357889 -0.066660 0.158281 0.440512 0.105686 0.132887 -0.094575 -0.096404 -0.070865 -0.105569 -0.066490 0.165140 -0.180126 0.149157 -0.009794 -0.162833 -0.070232 0.114534 -0.175110 0.118918 -0.031937 0.00000 6.30994048e-01 5.28285612e-01 1.49468851e+00 2.81336187e+02 2.54879168e+00 2.13358653e+02 3.47315704e+00 -8.92029664e-01 1.84545677e+02 -24.2603 -12.1287 -8.3491 -0.0008 -0.0004 0.0002 21.0718 25.8688 34.9362 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4257 25.1947 34.7088 71.5543 82.1166 98.5160 117.4276 127.1755 142.7080 152.5630 172.3455 182.9643 192.6637 198.5050 210.0665 246.5587 252.8536 266.0005 279.0337 293.3934 299.7902 316.5173 323.5325 341.9030 349.4697 356.2713 371.8341 373.0567 380.4897 398.5257 416.5708 431.1554 449.3417 458.2455 460.4007 471.2671 489.3631 493.1170 528.4253 542.8459 571.4127 584.2508 593.6817 617.2755 633.9427 660.3603 717.1581 755.7393 778.9659 797.5257 811.9007 817.0728 847.6512 858.4777 876.1416 893.4865 897.2941 916.9634 925.3739 932.0840 938.1218 947.9211 952.6931 968.3945 985.7151 989.5923 992.2660 997.8166 1011.3685 1015.2809 1025.1168 1027.1315 1038.3983 1062.5040 1067.9226 1086.5214 1100.8213 1109.0489 1124.5714 1127.0360 1138.5142 1139.2322 1150.6148 1161.5206 1172.6010 1180.4757 1187.9084 1198.8421 1203.1815 1205.6379 1215.4922 1224.0290 1236.3933 1245.8810 1258.5825 1260.1043 1268.2191 1271.2418 1277.2323 1284.4382 1298.7000 1302.1407 1308.3921 1310.5311 1316.4740 1322.0191 1327.8018 1333.0060 1338.7564 1342.3053 1350.4786 1356.4286 1360.9186 1369.9719 1387.6898 1392.0568 1398.1208 1434.6403 1447.1003 1449.3003 1452.6735 1458.6503 1464.6667 1470.1381 1473.2050 1476.4662 1484.9694 1492.6151 1496.8788 1500.7692 1505.5302 1617.7272 1620.6430 2935.8196 2936.9071 2944.6028 2962.6174 2964.5900 2969.3566 2970.5831 2976.0756 2978.3209 2981.3017 2981.6079 2984.5933 2990.9007 2992.7072 3005.6060 3017.6644 3020.0598 3033.7577 3034.3255 3048.7130 3058.5760 3063.3702 3065.9160 3067.7077 3070.1537 3086.4651 3088.4096 3091.7281 3102.1349 3127.1578 3542.7159 3548.9657 3.8593 4.5033 4.6988 3.7673 4.5885 2.9975 3.3388 2.0854 3.1188 1.0725 2.1123 1.8299 3.4247 3.7866 1.7766 3.1674 3.4760 2.8181 2.5971 1.7560 3.1389 1.7031 3.2600 2.6996 2.2455 1.5379 1.9754 2.8699 2.8345 2.7732 3.7643 2.7396 2.5756 3.0834 3.3412 2.0122 3.0324 3.2738 4.5578 2.8925 2.9583 3.4005 3.0768 2.8361 2.6048 3.6353 2.6476 2.7508 2.6788 2.1559 2.0211 2.5424 2.2059 2.2256 1.9230 2.7772 2.1482 2.4930 2.3051 1.9968 1.9785 1.8756 1.8585 1.9686 2.6741 2.0810 1.9453 2.2026 1.9430 2.1892 2.2401 2.0796 1.7666 2.4085 1.8407 1.9976 2.2224 2.0583 1.6965 1.8374 1.9601 2.6994 1.8300 2.0448 1.9609 1.8703 1.8013 2.0164 2.0257 1.9776 1.5139 1.6555 1.5741 1.4849 1.4609 1.4002 1.6771 1.3492 1.3395 1.4304 1.4209 1.3706 1.4647 1.3019 1.3096 1.3798 1.3698 1.3289 1.4426 1.4252 1.4020 1.4664 1.6194 1.2365 1.2516 1.2115 1.4875 1.0711 1.0930 1.0592 1.0827 1.0764 1.0740 1.0753 1.0949 1.0692 1.0815 1.0684 1.0611 1.0599 1.0643 8.5430 9.0849 1.0813 1.0775 1.0836 1.0644 1.0693 1.0718 1.0648 1.0615 1.0645 1.0498 1.0667 1.0498 1.0576 1.0636 1.0392 1.0985 1.0611 1.1002 1.0974 1.0997 1.0993 1.1004 1.0951 1.0952 1.0897 1.0975 1.1050 1.0970 1.0985 1.1023 1.0657 1.0660 0.0009 0.0017 0.0033 0.0114 0.0182 0.0171 0.0271 0.0199 0.0374 0.0147 0.0370 0.0361 0.0749 0.0879 0.0462 0.1134 0.1309 0.1175 0.1191 0.0891 0.1662 0.1005 0.2011 0.1859 0.1616 0.1150 0.1609 0.2353 0.2418 0.2595 0.3849 0.3001 0.3064 0.3815 0.4173 0.2633 0.4279 0.4690 0.7499 0.5022 0.5691 0.6839 0.6389 0.6367 0.6168 0.9340 0.8023 0.9256 0.9577 0.8079 0.7850 1.0000 0.9338 0.9664 0.8697 1.3063 1.0190 1.2350 1.1630 1.0221 1.0259 0.9930 0.9938 1.0877 1.5308 1.2007 1.1284 1.2921 1.1710 1.3296 1.3870 1.2926 1.1223 1.6020 1.2368 1.3894 1.5867 1.4916 1.2641 1.3751 1.4969 2.0641 1.4274 1.6254 1.5886 1.5356 1.4976 1.7075 1.7278 1.6936 1.3178 1.4614 1.4177 1.3580 1.3634 1.3100 1.5893 1.2847 1.2874 1.3904 1.4120 1.3692 1.4774 1.3174 1.3373 1.4208 1.4229 1.3912 1.5233 1.5129 1.5065 1.5896 1.7671 1.3673 1.4200 1.3832 1.7132 1.2989 1.3486 1.3108 1.3462 1.3494 1.3575 1.3692 1.4001 1.3733 1.4051 1.4024 1.4008 1.4065 1.4213 13.1726 14.0586 5.4908 5.4758 5.5358 5.5045 5.5372 5.5680 5.5359 5.5395 5.5632 5.4976 5.5873 5.5097 5.5742 5.6126 5.5309 5.8937 5.7022 5.9661 5.9531 6.0220 6.0589 6.0841 6.0650 6.0724 6.0517 6.1602 6.2098 6.1783 6.2286 6.3512 7.8802 7.9103 1.6107 2.4226 0.6150 0.3609 0.9717 1.2330 4.6142 2.8065 0.4607 0.1209 0.6740 3.3797 2.9474 4.1308 0.1483 1.9347 3.5492 1.5093 1.5099 80.7692 3.2982 68.8429 3.3882 1.3046 2.2131 115.0570 94.6000 4.0358 4.3637 5.5210 5.8527 0.5267 0.5014 1.4778 11.6989 3.0418 0.6359 2.0974 0.7578 13.2225 8.5504 14.7522 1.9486 2.9726 3.7979 2.6948 6.5945 2.8717 7.5631 2.3996 2.0028 8.9353 7.0393 1.2510 0.5842 0.9932 3.9460 17.4737 24.2374 59.8365 11.3770 2.0573 0.7527 7.0427 37.5743 1.8976 11.0958 30.1074 20.5856 5.1813 12.9508 10.0413 36.4704 17.2583 23.2220 12.0095 5.0236 0.5874 11.7431 3.0188 3.3131 4.7322 9.4321 7.8953 8.0889 4.0635 28.7386 58.6139 18.4277 5.7846 47.5143 22.1541 14.8086 8.1980 5.2308 14.0876 37.2541 15.8933 14.5875 17.3759 15.9280 2.4261 7.6433 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