Gaussian 09 GINC-KIMIK2120 CBGUSER 000151132 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.22169999999977 0 1 AuxInfo=1/0/N:22,17,20,15,23,11,21,14,24,12,25,19,26,8,7,16,18,10,13,6,9,4,5,2,3,1/CRV:9.3,12.3,13.3,16.3,23.1,24.1/rA:56OO1OOO1CCCCCCCCCCC3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s10;s9s11;s8;s2s10s12;s6;s3s9;s13;s15s19;s13;s13;s21;s19;s4s18;s5s23s24;s7;s8;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26620.inp" -scrdir="/scratch/" chk=000151132.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 9 49 16 18 55 25 56 26 7 9 12 17 8 11 27 10 15 28 14 18 13 16 29 14 30 31 16 32 33 19 21 22 34 35 20 36 37 38 39 40 25 41 20 24 42 43 23 44 45 46 47 48 26 50 51 26 52 53 54 1.4342 0.9726 1.2295 1.4253 0.9718 1.4236 0.9726 1.2293 1.5482 1.5572 1.5324 1.5529 1.5355 1.5274 1.1022 1.5586 1.5338 1.0954 1.5476 1.5255 1.5739 1.5472 1.1023 1.542 1.0949 1.096 1.5244 1.0954 1.0886 1.5378 1.5577 1.5456 1.0963 1.0959 1.5222 1.0962 1.0978 1.0954 1.0941 1.0942 1.5219 1.0954 1.5105 1.3439 1.097 1.097 1.5208 1.0992 1.095 1.0938 1.0965 1.0944 1.5047 1.0958 1.0945 1.4801 1.0849 1.0935 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 25 7 7 7 9 9 12 6 6 6 8 8 11 7 7 7 10 10 15 1 1 1 6 6 14 8 8 8 13 13 16 7 7 7 14 14 30 6 6 6 16 16 32 10 10 10 19 19 21 9 9 9 11 11 34 8 8 8 20 20 36 2 2 10 6 6 6 38 38 39 3 3 3 9 9 25 13 13 20 15 15 15 19 19 42 13 13 13 23 23 44 13 13 13 46 46 47 21 21 21 26 26 50 19 19 26 4 4 4 18 18 53 5 5 23 1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 49 55 56 9 12 17 12 17 17 8 11 27 11 27 27 10 15 28 15 28 28 6 14 18 14 18 18 13 16 29 16 29 29 14 30 31 30 31 31 16 32 33 32 33 33 19 21 22 21 22 22 11 34 35 34 35 35 20 36 37 36 37 37 10 12 12 38 39 40 39 40 40 9 25 41 25 41 41 20 24 24 19 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 26 50 51 50 51 51 26 52 52 18 53 54 53 54 54 23 24 24 107.9554 108.065 107.6676 99.7766 107.5599 113.5145 116.3084 110.7798 108.7616 113.0485 103.6515 108.7432 118.2563 106.4712 106.2399 109.3144 111.1862 108.8636 109.9766 109.8333 107.6383 110.4704 106.7936 107.2176 103.3788 116.3855 112.2372 113.0952 109.9871 106.7014 115.8713 106.4995 103.7797 104.8914 111.6738 111.4921 111.1062 110.2358 107.4844 109.6408 112.4856 113.5133 107.4543 105.6977 107.6618 109.1556 108.5633 112.2795 109.5002 107.6302 109.6813 106.3696 111.8855 112.1782 108.4791 110.0424 107.8333 111.1125 110.2593 110.1587 108.6534 109.7177 106.8331 123.7542 119.6369 116.4952 111.0561 112.5608 112.5627 105.981 107.3754 106.9197 108.7017 108.4694 106.1132 111.3123 112.2923 109.7444 116.765 124.1372 119.0853 112.0408 109.5704 108.5979 108.9453 111.3318 106.1777 113.7245 109.3983 111.1502 107.965 107.9892 106.3013 112.0682 111.4496 112.2904 106.6897 107.2695 106.7282 110.3439 109.1117 111.8712 108.4758 108.8211 108.1327 121.4335 121.8874 116.5869 108.7947 107.0161 104.6779 112.5857 113.238 110.0288 121.8754 119.9266 118.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 49 49 49 55 55 55 56 56 56 9 9 9 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 9 9 9 12 12 12 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 7 10 10 10 28 28 28 1 1 1 6 6 6 18 18 18 1 1 1 6 6 6 14 14 14 8 8 8 16 16 16 29 29 29 8 8 13 13 29 29 7 7 7 30 30 30 31 31 31 6 6 32 32 33 33 10 10 21 21 22 22 10 10 10 19 19 19 22 22 22 10 10 10 19 19 19 21 21 21 8 8 8 36 36 36 37 37 37 3 3 3 9 9 9 41 41 41 13 13 13 24 24 24 13 13 20 20 13 13 13 44 44 44 45 45 45 21 21 50 50 51 51 19 19 52 52 1 1 1 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 9 9 9 18 18 18 25 25 25 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 6 14 18 9 25 41 18 53 54 8 11 27 8 11 27 8 11 27 1 14 18 1 14 18 1 14 18 16 32 33 16 32 33 16 32 33 38 39 40 38 39 40 38 39 40 10 15 28 10 15 28 10 15 28 14 30 31 14 30 31 14 30 31 13 16 29 13 16 29 13 16 29 20 36 37 20 36 37 20 36 37 11 34 35 11 34 35 11 34 35 3 25 41 3 25 41 3 25 41 19 21 22 19 21 22 19 21 22 2 12 2 12 2 12 9 34 35 9 34 35 9 34 35 2 10 2 10 2 10 20 24 20 24 20 24 23 44 45 23 44 45 23 44 45 46 47 48 46 47 48 46 47 48 19 42 43 19 42 43 19 42 43 4 53 54 4 53 54 4 53 54 15 42 43 15 42 43 26 52 26 52 26 50 51 26 50 51 26 50 51 5 24 5 24 5 24 5 23 5 23 -177.1088 -65.3533 55.1354 -69.7997 169.0281 51.174 -59.7933 178.3078 61.5373 175.2867 46.0311 -66.6946 -62.9614 167.783 55.0573 57.4093 -71.8464 175.4279 72.0053 -41.9352 -165.4551 -43.254 -157.1945 79.2856 -168.0996 77.9599 -45.56 57.0593 -62.4391 175.0006 167.8615 48.363 -74.1973 -66.2704 174.2312 51.6709 -179.0939 -60.447 60.4764 69.6107 -171.7424 -50.819 -59.4051 59.2418 -179.8348 59.5304 -178.8622 -60.4478 -179.1464 -57.539 60.8754 -59.8066 61.8009 -179.7848 -32.3207 -152.761 86.9775 -158.3312 81.2285 -39.033 82.2084 -38.2318 -158.4934 178.6363 -50.0734 61.8735 56.3012 -172.4086 -60.4617 -61.9829 69.3073 -178.7458 -179.1593 60.311 -57.3556 -57.939 -178.4686 63.8648 61.6907 -58.8389 -176.5055 -93.5166 148.189 26.8463 23.0523 -95.2421 143.4152 149.2627 30.9682 -90.3744 -59.2325 60.1787 -176.3268 176.5428 -64.0461 59.4484 57.7348 177.146 -59.3595 -49.4399 -168.7427 69.8227 -177.7401 62.9571 -58.4775 67.442 -51.8608 -173.2954 -133.5283 50.3735 -3.7157 -179.814 112.6392 -63.4591 5.522 126.0384 -116.2108 126.3378 -113.1458 4.605 -114.6151 5.9013 123.6521 129.2715 -54.4606 -108.1884 68.0795 6.5661 -177.166 47.3508 -133.954 166.0708 -15.2339 -74.7574 103.9378 164.3578 43.565 -73.5193 45.2713 -75.5215 167.3941 -72.6268 166.5804 49.496 68.9009 -171.6114 -51.9227 -170.9474 -51.4598 68.2289 -51.8914 67.5962 -172.7151 55.0975 -65.9444 178.4854 176.5713 55.5294 -60.0408 -66.9629 171.9952 56.425 -59.1578 59.2903 -175.0971 -178.7072 -60.2591 65.3535 56.3584 174.8065 -59.5809 -51.2628 70.1394 -173.0982 129.973 -108.6248 8.1376 -4.3516 179.26 174.3153 -2.0731 -55.5814 -174.6714 65.724 66.0119 -53.0781 -172.6827 -179.4356 61.4744 -58.1303 -148.7196 35.1724 -29.2437 154.6482 88.1789 -87.9291 177.8666 -5.9469 -5.5624 170.6242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 20236 LenP2D= 63248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.30D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00209 0.00235 0.00261 0.00435 0.00503 0.00546 0.00560 0.00593 0.00648 0.00773 0.00862 0.01075 0.01144 0.01204 0.01472 0.01567 0.01717 0.01968 0.02154 0.02259 0.02690 0.02831 0.03240 0.03307 0.03426 0.03642 0.04019 0.04073 0.04177 0.04260 0.04321 0.04452 0.04666 0.04730 0.04766 0.04883 0.04948 0.04969 0.05004 0.05099 0.05228 0.05310 0.05397 0.05442 0.05474 0.05566 0.05711 0.05723 0.05800 0.05879 0.05907 0.05975 0.06013 0.06135 0.06558 0.06917 0.06936 0.07206 0.07455 0.07598 0.07976 0.08061 0.08182 0.08445 0.08640 0.08728 0.09037 0.09426 0.09438 0.09507 0.10388 0.11439 0.11583 0.11788 0.12420 0.12659 0.13761 0.13891 0.14203 0.14957 0.15687 0.15930 0.15935 0.15988 0.15991 0.16001 0.16012 0.16049 0.16183 0.16339 0.16716 0.16908 0.17681 0.18774 0.18940 0.19681 0.20012 0.21252 0.21573 0.21969 0.22719 0.23205 0.24835 0.24973 0.25568 0.26031 0.26524 0.26747 0.27127 0.27394 0.27545 0.27809 0.28024 0.28152 0.28707 0.29019 0.29229 0.29391 0.29914 0.30267 0.30423 0.30540 0.31247 0.32182 0.33146 0.33463 0.33597 0.33786 0.33936 0.34011 0.34035 0.34082 0.34105 0.34118 0.34132 0.34155 0.34183 0.34191 0.34202 0.34206 0.34241 0.34274 0.34276 0.34311 0.34357 0.34365 0.34429 0.34551 0.35031 0.35324 0.35540 0.36393 0.38857 0.41112 0.43742 0.51985 0.52902 0.53425 0.54482 0.86290 0.91342 RFO step: Lambda=-1.98820383D-07. 1 2 3 0.00090336 0.00000107 0.00000000 0.00000080 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 2.79077 1.88349 2.38468 2.81231 1.86965 2.76964 1.87293 2.39966 2.95945 2.96752 2.93688 2.93468 2.91113 2.92286 2.09971 2.97248 2.92025 2.09775 2.98108 2.94466 2.97873 2.92070 2.10970 2.95310 2.08477 2.09193 2.89337 2.09128 2.08391 2.91367 2.95212 2.95603 2.09348 2.08585 2.92101 2.09130 2.09647 2.08903 2.08595 2.08758 2.90422 2.09872 2.86919 2.59241 2.09982 2.08829 2.91382 2.09710 2.08286 2.08132 2.08734 2.08809 2.88332 2.08681 2.09667 2.79318 2.07548 2.08012 2.09295 1.84152 1.91808 1.90695 1.74694 1.87241 1.96809 2.03232 1.92350 1.91590 1.98945 1.81596 1.83902 2.06372 1.87326 1.86731 1.91133 1.94387 1.91136 1.90706 1.90392 1.88577 1.85939 1.91419 1.86762 1.80346 2.08813 1.92631 1.99964 1.92710 1.82415 2.01101 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0.00031 0.00008 -0.00002 0.00000 -0.00004 -0.00009 0.00006 -0.00012 -0.00017 0.00000 0.00045 -0.00003 -0.00015 -0.00004 0.00004 0.00001 -0.00015 -0.00015 0.00003 0.00020 0.00010 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00007 -0.00009 -0.00007 0.00008 0.00004 -0.00002 -0.00003 -0.00009 0.00005 0.00005 0.00006 -0.00007 -0.00004 0.00011 -0.00044 0.00008 0.00007 0.00007 0.00026 -0.00004 0.00002 -0.00003 0.00005 -0.00257 -0.00239 -0.00239 -0.00094 -0.00132 -0.00105 -0.00506 -0.00495 -0.00499 -0.00025 -0.00038 -0.00028 -0.00017 -0.00031 -0.00021 -0.00014 -0.00027 -0.00017 0.00009 0.00023 0.00004 0.00014 0.00029 0.00009 0.00012 0.00026 0.00007 -0.00047 -0.00047 -0.00040 -0.00047 -0.00047 -0.00040 -0.00052 -0.00052 -0.00045 -0.00100 -0.00102 -0.00095 -0.00097 -0.00099 -0.00092 -0.00103 -0.00105 -0.00098 0.00014 0.00010 0.00003 0.00033 0.00029 0.00023 0.00005 0.00001 -0.00005 0.00031 0.00045 0.00052 0.00015 0.00029 0.00037 0.00040 0.00054 0.00062 0.00031 0.00058 0.00049 0.00021 0.00048 0.00039 0.00034 0.00062 0.00052 -0.00048 -0.00039 -0.00050 -0.00048 -0.00039 -0.00050 -0.00048 -0.00038 -0.00050 -0.00019 -0.00020 -0.00021 -0.00003 -0.00003 -0.00004 -0.00008 -0.00008 -0.00009 0.00121 0.00117 0.00129 0.00116 0.00113 0.00125 0.00095 0.00091 0.00103 0.00002 -0.00008 -0.00017 -0.00041 -0.00051 -0.00060 -0.00021 -0.00031 -0.00040 -0.00149 -0.00135 -0.00129 -0.00114 -0.00142 -0.00127 -0.00015 -0.00014 0.00002 -0.00035 -0.00034 -0.00018 -0.00036 -0.00036 -0.00020 0.00135 0.00121 0.00150 0.00136 0.00103 0.00089 0.00005 -0.00004 0.00015 0.00005 0.00021 0.00012 -0.00003 -0.00001 0.00001 -0.00014 -0.00012 -0.00010 -0.00006 -0.00005 -0.00002 0.00088 0.00082 0.00085 0.00081 0.00075 0.00078 0.00083 0.00078 0.00081 0.00049 0.00044 0.00053 0.00041 0.00036 0.00045 0.00048 0.00043 0.00051 0.00046 0.00034 0.00050 0.00048 0.00035 0.00051 0.00030 0.00017 0.00033 -0.00026 -0.00041 -0.00025 -0.00017 -0.00032 -0.00016 0.00020 0.00016 0.00010 0.00006 -0.00001 -0.00003 -0.00003 -0.00003 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 0.00105 0.00028 0.00103 0.00025 0.00115 0.00037 -0.00114 -0.00037 -0.00111 -0.00034 2.79098 1.88366 2.38477 2.81213 1.86955 2.76940 1.87280 2.39964 2.95956 2.96739 2.93659 2.93470 2.91118 2.92289 2.09967 2.97251 2.92023 2.09771 2.98088 2.94461 2.97863 2.92061 2.10972 2.95306 2.08478 2.09192 2.89336 2.09136 2.08390 2.91363 2.95213 2.95609 2.09345 2.08580 2.92107 2.09128 2.09645 2.08902 2.08591 2.08756 2.90427 2.09865 2.86912 2.59239 2.09979 2.08831 2.91379 2.09709 2.08286 2.08129 2.08736 2.08806 2.88320 2.08680 2.09664 2.79318 2.07544 2.08016 2.09284 1.84112 1.91832 1.90691 1.74694 1.87233 1.96816 2.03241 1.92338 1.91593 1.98949 1.81606 1.83913 2.06373 1.87317 1.86715 1.91131 1.94401 1.91135 1.90697 1.90403 1.88565 1.85955 1.91393 1.86759 1.80365 2.08793 1.92643 1.99954 1.92744 1.82403 2.01104 1.85898 1.82188 1.81340 1.95807 1.93242 1.95287 1.93774 1.87066 1.91300 1.88688 1.97567 1.92859 1.86707 1.89283 1.89318 1.89283 1.95111 1.91632 1.88231 1.92775 1.86668 1.94366 1.90035 1.93563 1.94275 1.87532 1.94895 1.91832 1.90351 1.90886 1.91346 1.86901 2.15918 2.09427 2.02971 1.93532 1.94105 1.96261 1.85643 1.88559 1.87839 1.85066 1.84305 1.91694 2.01736 1.91734 1.91462 2.04729 2.13745 2.09736 1.96647 1.88859 1.93051 1.89634 1.91907 1.85912 1.98420 1.89259 1.90182 1.88926 1.92231 1.87003 1.91953 1.92719 1.95389 1.89757 1.89313 1.87096 1.95077 1.94485 1.92867 1.89894 1.87952 1.85752 2.16692 2.10037 2.01479 1.96963 1.83471 1.92932 1.91220 1.91801 1.89716 2.13654 2.12067 2.02510 2.99190 -1.35034 0.73933 -1.49893 2.63495 0.57176 -1.13833 3.06170 1.01752 3.08543 0.81319 -1.14852 -1.06939 2.94156 0.97985 1.04216 -1.23008 3.09139 1.31519 -0.70137 -2.85042 -0.69507 -2.71163 1.42250 -2.89160 1.37502 -0.77403 0.99099 -1.11226 3.07370 2.92972 0.82647 -1.27075 -1.15320 3.02673 0.92951 -3.13312 -1.07120 1.03684 1.21429 -3.00698 -0.89894 -1.04662 1.01530 3.12334 1.00485 3.11615 -1.08231 -3.13624 -1.02494 1.05978 -1.02466 1.08665 -3.11182 -0.59653 -2.70922 1.48493 -2.82364 1.34686 -0.74219 1.34487 -0.76781 -2.85685 3.11601 -0.86170 1.08842 0.98241 -2.99531 -1.04519 -1.07552 1.22995 -3.10311 -3.08530 1.07618 -0.96789 -0.97145 -3.09316 1.14595 1.09796 -1.02375 -3.06781 -1.62399 2.54182 0.47713 0.35342 -1.76395 2.45455 2.60590 0.48853 -1.57616 -0.94685 1.08828 -3.01728 -3.06042 -1.02529 1.15233 1.13477 -3.11328 -0.93565 -0.87791 -2.95837 1.19532 3.14041 1.05995 -1.06955 1.12943 -0.95103 -3.08053 -2.23746 0.89618 0.06206 -3.08748 2.09423 -1.05532 0.14579 2.26823 -1.92802 2.26196 -1.89879 0.18814 -1.93203 0.19041 2.27734 2.16016 -0.97379 -2.04531 1.10392 0.01186 -3.12209 0.82239 -2.36927 2.88802 -0.30363 -1.29376 1.79777 2.87277 0.77068 -1.25923 0.80692 -1.29518 2.95810 -1.26671 2.91438 0.88447 1.11979 -3.06922 -0.98612 -3.08373 -0.98955 1.09355 -0.98952 1.10465 -3.09543 0.92565 -1.17139 3.08149 3.05282 0.95578 -1.07453 -1.18598 3.00017 0.96985 -1.14710 0.89063 2.97398 3.09667 -1.14878 0.93457 0.91764 2.95537 -1.24446 -0.87260 1.21996 -3.03478 2.31785 -1.87278 0.15567 -0.06961 3.12475 3.02052 -0.06831 -0.95376 -3.08268 1.13910 1.15021 -0.97870 -3.04012 -3.09371 1.06056 -1.00085 -2.62550 0.56037 -0.47042 2.71545 1.53620 -1.56111 3.12444 -0.06099 -0.06758 3.03017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000015 0.006731 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.850595e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 9 49 16 18 55 25 56 26 7 9 12 17 8 11 27 10 15 28 14 18 13 16 29 14 30 31 16 32 33 19 21 22 34 35 20 36 37 38 39 40 25 41 20 24 42 43 23 44 45 46 47 48 26 50 51 26 52 53 54 1.4768 0.9967 1.2619 1.4882 0.9894 1.4656 0.9911 1.2698 1.5661 1.5703 1.5541 1.553 1.5405 1.5467 1.1111 1.573 1.5453 1.1101 1.5775 1.5582 1.5763 1.5456 1.1164 1.5627 1.1032 1.107 1.5311 1.1067 1.1028 1.5418 1.5622 1.5643 1.1078 1.1038 1.5457 1.1067 1.1094 1.1055 1.1038 1.1047 1.5368 1.1106 1.5183 1.3718 1.1112 1.1051 1.5419 1.1097 1.1022 1.1014 1.1046 1.105 1.5258 1.1043 1.1095 1.4781 1.0983 1.1008 1.1075 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 18 25 7 7 7 9 9 12 6 6 6 8 8 11 7 7 7 10 10 15 1 1 1 6 6 14 8 8 8 13 13 16 7 7 7 14 14 30 6 6 6 16 16 32 10 10 10 19 19 21 9 9 9 11 11 34 8 8 8 20 20 36 2 2 10 6 6 6 38 38 39 3 3 3 9 9 25 13 13 20 15 15 15 19 19 42 13 13 13 23 23 44 13 13 13 46 46 47 21 21 21 26 26 50 19 19 26 4 4 4 18 18 53 5 5 23 1 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 49 55 56 9 12 17 12 17 17 8 11 27 11 27 27 10 15 28 15 28 28 6 14 18 14 18 18 13 16 29 16 29 29 14 30 31 30 31 31 16 32 33 32 33 33 19 21 22 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108.9655 108.2465 110.1387 107.1463 109.9823 110.416 111.9549 108.7264 108.4637 107.1956 111.7722 111.4336 110.5096 108.7985 107.6857 106.425 124.1596 120.345 115.4322 112.8767 105.1168 110.5381 109.5567 109.8788 108.7014 122.4138 121.5074 116.027 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 49 49 49 55 55 55 56 56 56 9 9 9 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 9 9 9 12 12 12 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 7 10 10 10 28 28 28 1 1 1 6 6 6 18 18 18 1 1 1 6 6 6 14 14 14 8 8 8 16 16 16 29 29 29 8 8 13 13 29 29 7 7 7 30 30 30 31 31 31 6 6 32 32 33 33 10 10 21 21 22 22 10 10 10 19 19 19 22 22 22 10 10 10 19 19 19 21 21 21 8 8 8 36 36 36 37 37 37 3 3 3 9 9 9 41 41 41 13 13 13 24 24 24 13 13 20 20 13 13 13 44 44 44 45 45 45 21 21 50 50 51 51 19 19 52 1 1 1 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 9 9 9 18 18 18 25 25 25 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 6 14 18 9 25 41 18 53 54 8 11 27 8 11 27 8 11 27 1 14 18 1 14 18 1 14 18 16 32 33 16 32 33 16 32 33 38 39 40 38 39 40 38 39 40 10 15 28 10 15 28 10 15 28 14 30 31 14 30 31 14 30 31 13 16 29 13 16 29 13 16 29 20 36 37 20 36 37 20 36 37 11 34 35 11 34 35 11 34 35 3 25 41 3 25 41 3 25 41 19 21 22 19 21 22 19 21 22 2 12 2 12 2 12 9 34 35 9 34 35 9 34 35 2 10 2 10 2 10 20 24 20 24 20 24 23 44 45 23 44 45 23 44 45 46 47 48 46 47 48 46 47 48 19 42 43 19 42 43 19 42 43 4 53 54 4 53 54 4 53 54 15 42 43 15 42 43 26 52 26 52 26 50 51 26 50 51 26 50 51 5 24 5 24 5 24 5 23 5 171.5703 -77.2322 42.498 -85.8283 151.047 32.8198 -64.932 175.7065 58.5851 176.7963 46.6142 -65.7894 -61.2613 168.5566 56.153 59.7195 -70.4626 177.1338 75.3499 -40.1989 -163.3192 -39.8328 -155.3816 81.4981 -165.6832 78.768 -44.3523 56.8064 -63.701 176.1331 167.8874 47.38 -72.7859 -66.0438 173.4488 53.2829 -179.4571 -61.3171 59.4609 69.6295 -172.2305 -51.4526 -59.9074 58.2326 179.0106 57.5656 178.537 -62.0139 -179.7127 -58.7413 60.7078 -58.7116 62.2598 -178.2911 -34.1964 -155.2522 85.0501 -161.7916 77.1526 -42.5451 77.0326 -44.0232 -163.7209 178.5168 -49.4054 62.3336 56.276 -171.6461 -59.9072 -61.6422 70.4357 -177.8254 -176.7472 61.6825 -55.4275 -55.6325 -177.2028 65.6872 62.9361 -58.6343 -175.7443 -93.0368 145.6468 27.35 20.2509 -101.0655 140.6377 149.3115 27.9951 -90.3018 -54.3197 62.2868 -172.9513 -175.416 -58.8096 65.9524 64.9634 -178.4302 -53.6683 -50.3016 -169.4976 68.4961 179.9557 60.7597 -61.2466 64.7239 -54.472 -176.4783 -128.1114 51.4247 3.6298 -176.8341 120.0716 -60.3923 8.3617 129.9683 -110.4686 129.6204 -108.773 10.7901 -110.6765 10.9302 130.4933 123.6909 -55.8636 -117.2739 63.1717 0.6205 -178.9339 47.1166 -135.7466 165.4632 -17.4 -74.1391 102.9977 164.5995 44.1572 -72.1494 46.2413 -74.201 169.4924 -72.5733 166.9844 50.6778 64.1091 -175.9004 -56.5493 -176.7307 -56.7402 62.6108 -56.7433 63.2472 -177.4018 53.0075 -67.1407 176.5259 174.89 54.7418 -61.5916 -67.9793 171.8725 55.5391 -65.7508 51.0099 170.3682 177.3989 -65.8405 53.5178 52.5596 169.3203 -71.3214 -49.9817 69.9221 -173.8655 132.8125 -107.2837 8.9287 -4.0 179.0257 173.0571 -3.9172 -54.6459 -176.6224 65.2668 65.9042 -56.0723 -174.1831 -177.2537 60.7699 -57.3409 -150.4904 32.0908 -27.0119 155.5693 87.9523 -89.4665 179.0825 -3.4733 -3.8087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:22,17,20,15,23,11,21,14,24,12,25,19,26,8,7,16,18,10,13,6,9,4,5,2,3,1/CRV:9.3,12.3,13.3,16.3,23.1,24.1/rA:56OO1OOO1CCCCCCCCCCC3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s10;s9s11;s8;s2s10s12;s6;s3s9;s13;s15s19;s13;s13;s21;s19;s4s18;s5s23s24;s7;s8;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5056847 0.1062736 0.0962554 -9.99440 -9.96861 -9.96817 -9.96046 -9.94069 -9.93419 -9.93155 -9.92625 -9.92296 -9.91797 -9.91057 -9.90864 -9.90615 -9.90596 -9.90492 -9.90467 -9.90286 -9.89669 -9.89076 -9.89021 -9.88672 -0.98195 -0.97840 -0.95197 -0.95088 -0.94009 -0.81265 -0.79269 -0.74583 -0.73127 -0.71898 -0.70264 -0.68656 -0.66959 -0.65689 -0.64362 -0.62347 -0.61135 -0.58425 -0.57453 -0.55843 -0.55106 -0.52368 -0.51191 -0.50313 -0.49614 -0.48813 -0.46782 -0.46566 -0.45501 -0.44612 -0.44212 -0.43241 -0.42745 -0.42142 -0.41168 -0.40970 -0.40311 -0.39840 -0.38776 -0.38345 -0.38018 -0.37336 -0.37013 -0.36787 -0.36466 -0.35833 -0.35506 -0.35269 -0.34950 -0.33760 -0.33469 -0.32907 -0.32556 -0.32279 -0.31995 -0.31651 -0.30978 -0.30572 -0.30394 -0.29606 -0.29275 -0.28701 -0.28585 -0.27532 -0.26957 -0.26512 -0.24676 -0.23228 -0.22388 -0.21510 -0.20198 -0.18176 -0.07772 -0.06775 0.01609 0.02227 0.03689 0.04961 0.05936 0.06902 0.06993 0.07289 0.07740 0.08542 0.09039 0.09378 0.10102 0.10718 0.10950 0.11355 0.11755 0.11982 0.12247 0.12350 0.12875 0.13459 0.13685 0.13764 0.14404 0.14786 0.15095 0.15353 0.15917 0.16569 0.16981 0.17423 0.17630 0.17957 0.18588 0.18813 0.19365 0.19610 0.19845 0.20130 0.20522 0.21106 0.21396 0.21749 0.22103 0.22504 0.22980 0.23670 0.24077 0.24433 0.25166 0.25686 0.26209 0.26520 0.27276 0.27662 0.28509 0.28849 0.28988 0.29829 0.30557 0.31162 0.31597 0.31930 0.31995 0.33719 0.34284 0.34373 0.35026 0.35585 0.36360 0.36681 0.36897 0.38042 0.38861 0.39081 0.39495 0.40039 0.40897 0.41604 0.41796 0.42379 0.42680 0.43358 0.43977 0.44633 0.45206 0.45854 0.46726 0.46983 0.47602 0.48133 0.49055 0.49443 0.49829 0.51160 0.51658 0.52925 0.53280 0.53456 0.54930 0.55566 0.55869 0.56703 0.56967 0.57463 0.58553 0.59093 0.60187 0.60339 0.62189 0.62515 0.63095 0.64474 0.65050 0.66366 0.67183 0.68417 0.68913 0.69608 0.70852 0.75162 0.75243 0.77267 0.78947 0.79933 0.81619 0.82629 0.83274 0.84569 0.85472 0.86823 0.87069 0.88026 0.88320 0.89297 0.89540 0.91204 0.92810 0.93285 0.94052 0.94937 0.95993 0.96762 0.97000 0.97833 0.98304 0.99495 1.01002 1.02033 1.03033 1.03360 1.03854 1.05475 1.06658 1.07223 1.08194 1.09378 1.11492 1.12674 1.14262 1.15047 1.16186 1.16530 1.17659 1.18082 1.19094 1.20808 1.21028 1.22180 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0.02790 -0.04060 -0.01402 -0.00716 0.02803 -0.08986 0.00945 -0.08988 0.01663 0.17487 -0.09995 0.20380 -0.19291 -0.09107 -0.17087 -0.00006 -0.00558 -0.14748 -0.05155 -0.01447 0.01986 -0.04014 0.01763 -0.09553 0.06599 0.03297 0.33742 -0.06817 0.32291 -0.22295 0.39050 -0.01079 0.44789 -0.14225 0.02573 0.31817 -0.08225 0.02181 -0.13217 0.14490 -0.41602 -0.05800 -0.07046 0.08100 0.02440 -0.26273 0.28111 0.14403 0.27045 0.49707 0.17360 -0.08857 0.12962 -0.00592 -0.03530 -0.12922 -0.00783 0.17524 -0.20820 -0.17184 0.06374 0.10256 0.11596 -0.13913 0.01662 -0.14857 0.05274 -0.00208 -0.09315 0.04240 -0.15472 0.11450 0.05197 0.06369 -0.00717 -0.03610 0.13522 -0.00346 0.07466 0.08113 -0.04523 0.04809 0.09650 0.25853 -0.06428 0.05044 -0.50025 0.07186 0.00249 -0.00228 -0.00060 0.00065 -0.00393 -0.00024 -0.00849 0.00093 -0.00401 0.00069 0.00143 -0.00129 -0.00257 -0.00205 -0.00062 -0.00261 0.00412 -0.00494 0.00357 0.00202 -0.00259 -0.00953 -0.02626 -0.00093 -0.00053 0.00134 0.00001 0.00017 0.00005 0.00042 -0.00001 0.00049 0.00006 0.00068 -0.00109 0.00049 -0.00030 0.00012 0.00008 -0.00001 0.00014 0.00028 0.00031 -0.00006 0.00007 0.00009 0.00010 -0.00029 0.00004 0.00009 0.00005 0.00007 0.00007 -0.00095 0.00004 -0.00618 0.00893 -0.00136 0.00006 0.00167 0.00112 -0.00300 -0.01177 -0.00823 0.00965 0.00823 -0.01307 0.02393 0.00475 -0.00624 -0.05776 -0.00222 -0.01309 -0.00729 0.01585 0.03012 0.00513 -0.03000 -0.03218 0.04406 0.00015 -0.11051 0.01422 0.00719 0.00323 0.00159 0.00084 -0.00761 -0.01192 0.00386 -0.01410 0.00940 0.03099 0.05630 -0.03385 -0.00491 -0.00537 -0.02458 -0.00039 0.03412 -0.00606 0.02792 -0.00408 0.00818 -0.00352 0.01755 0.01152 0.00035 -0.01199 0.02088 -0.01651 0.00134 -0.02104 -0.01189 0.01000 -0.07303 0.08589 -0.00520 0.00986 -0.00306 0.03298 0.00522 -0.00207 -0.00115 -0.00001 0.00076 -0.32821 -0.03000 0.88732 0.09861 0.17431 0.27828 0.01971 0.16220 -0.05139 0.11086 0.38879 -0.14858 -0.27020 -0.19980 0.27850 0.03608 0.06102 0.20584 -0.03796 0.11600 -0.02878 -0.11505 -0.26561 -0.03061 0.01672 0.43286 0.06355 -0.37800 0.20247 -0.17297 0.53036 0.66733 -0.27155 0.22649 0.16574 0.10077 0.16989 0.27501 -0.07352 0.00952 -0.17294 0.06720 -0.26336 0.09327 -0.00623 -0.10936 -0.13949 -0.06761 -0.05161 0.14910 -0.24377 0.04856 0.04217 -0.10202 -0.06519 -0.13976 0.07785 0.01794 -0.04613 -0.07251 -0.01526 0.01556 0.10573 0.12208 -0.01048 -0.00529 0.18066 -0.06122 0.03263 0.03093 0.21279 0.33245 0.20898 0.09048 0.04509 -0.10747 -0.17490 -0.04252 -0.24090 0.36675 0.01268 0.28485 -0.11469 0.08997 0.10770 -0.00987 0.15232 0.10265 -0.08684 0.11253 0.00692 0.26994 0.46900 -0.00861 -0.10558 -0.00443 -0.05630 0.01489 -0.04629 -0.12630 -0.20652 -0.21996 -0.07502 0.19445 -0.10832 -0.02482 -0.01682 -0.10665 -0.08700 0.06661 0.00103 -0.00856 0.05605 0.02587 0.07203 -0.03472 0.01166 -0.11714 -0.07520 0.08505 -0.01852 -0.17847 -0.11615 -0.03554 0.09774 0.03294 0.19055 0.14604 -0.22898 -0.44819 -0.48960 -0.59291 -0.95196 0.06460 -1.38862 0.35429 -0.96096 -0.05078 -0.15974 0.30163 -0.18049 -0.10119 0.22229 0.18566 0.06802 -0.03369 0.33467 0.12682 -0.05804 0.16854 0.44469 -0.11054 -0.05986 0.05191 -0.23706 -0.32799 0.05817 0.18010 -0.20622 0.16198 0.01133 -0.06329 -0.10091 0.00954 0.25721 0.12295 0.22717 -0.09420 -0.14902 0.01480 0.03787 -0.03894 -0.10125 -0.07040 -0.09331 -0.24094 -0.20585 0.20480 0.07128 0.27308 0.03702 0.02130 0.16028 0.01321 0.09237 -0.09295 0.08997 0.04481 -0.20239 -0.38937 0.08124 -0.13996 0.45159 0.14015 -0.01537 0.00095 -0.01930 -0.01030 0.00040 0.00493 -0.02157 0.00541 -0.00609 -0.01637 0.00781 -0.02858 0.01703 0.00932 -0.01282 0.03993 -0.00742 -0.00086 -0.02979 -0.00001 0.00618 -0.00159 0.00255 -0.00471 0.00097 -0.00972 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 4.1387 5.1385 -4.0097 7.7208 -210.0781 -156.6643 -153.5638 14.2807 -1.9131 0.7097 -36.6427 16.7711 19.8716 14.2807 -1.9131 0.7097 159.6935 39.5105 14.1092 -25.4760 103.5201 -155.5404 23.3437 -5.4319 10.2977 20.5873 -14879.1804 -2218.5737 -845.3247 575.5725 125.8588 72.0388 5.9607 24.6509 3.3912 -2199.5755 -2021.3571 -477.9307 154.0253 -40.3124 -15.1601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:22,17,20,15,23,11,21,14,24,12,25,19,26,8,7,16,18,10,13,6,9,4,5,2,3,1/CRV:9.3,12.3,13.3,16.3,23.1,24.1/rA:56OO1OOO1CCCCCCCCCCC3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s10;s9s11;s8;s2s10s12;s6;s3s9;s13;s15s19;s13;s13;s21;s19;s4s18;s5s23s24;s7;s8;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4938397 0.1028211 0.0935772 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= 303 306 306 306 306 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 20106 LenP2D= 62715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.73D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 303 304 305 306 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1192.16616438275 -1192.37771192607 -0.211547543316 -1192.61236349609 -0.234651570025 -1189.34785748273 3.264506013360 -1192.33742083321 -2.989563350481 -1192.72567644913 -0.388255615917 -1192.75752375421 -0.031847305080 -1192.76223399042 -0.004710236214 -1192.76261664238 -0.000382651961 -1192.76262247964 -0.000005837258 -1192.76353245708 -0.000909977442 -1192.76353259030 -0.000000133217 -1192.76353382040 -0.000001230102 -1192.76353442086 -0.000000600452 -1192.76353455648 -0.000000135623 -1192.76353456859 -0.000000012116 -1192.76353456928 -0.000000000681 -1192.76353456935 -0.000000000078 -1192.76353456935 0.000000000004 -1192.76353457 19 1.188489059591e+03 -7.969930025017e+03 2.995242430831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62828031e+00 2.02165973e+00 -1.57752596e+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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027471866 -0.014420025 0.019174461 -0.014268674 -0.038077314 -0.019869729 0.021807116 -0.000211239 0.025906478 0.030710430 -0.019098963 0.010246063 -0.053926407 0.001324666 0.026796791 -0.000056536 -0.002179234 0.009677785 -0.008701946 0.000930144 -0.005119918 0.004871154 0.004386330 0.009608492 0.003901681 0.008335242 -0.016230207 -0.001331205 -0.000030523 -0.011668657 -0.003736669 0.009014856 -0.000717000 -0.007470009 -0.001840782 -0.002496744 -0.000966684 -0.007886639 0.005517359 0.000487690 0.006873302 -0.009843761 0.004851522 -0.000666552 -0.003610619 0.002510088 0.029214880 0.017961556 0.001870404 0.002906553 0.004073030 -0.019058374 -0.009443073 -0.005203087 0.022904726 0.008894772 -0.007645168 -0.003975039 0.000937201 0.002366841 0.005244546 -0.002597182 -0.003666117 0.000081574 -0.001649048 -0.006515184 0.004559933 0.000586524 0.006391077 -0.011301568 -0.017739800 0.005446896 0.007086167 0.001465472 -0.001368055 0.027621104 0.009349160 -0.018591169 0.002407511 -0.005163109 0.005301543 -0.000740975 -0.001114733 -0.008855906 0.000169250 0.003277121 0.007780732 -0.002704390 0.005060665 0.001489275 -0.002851233 0.001988817 -0.006213661 0.003842975 0.005077857 0.007775238 0.003853780 -0.006759869 -0.001926831 0.006636884 0.001301100 -0.005618733 0.004769121 -0.000233406 0.004305454 0.004462636 0.005356048 -0.002111449 0.000273943 -0.000378825 0.007339573 0.003449750 -0.005171134 -0.000254936 -0.006425904 -0.001331819 -0.000165583 0.002728626 0.006077733 -0.002722342 -0.006647214 -0.002806063 -0.012453985 0.001950166 0.000131266 -0.008669111 -0.006756764 0.002008176 0.001242493 0.002208763 0.002384383 0.006147559 0.006883119 -0.001848846 -0.003201973 0.004247704 -0.005137978 0.002388035 -0.005900138 0.001499264 -0.000215940 0.003290920 0.005526098 -0.003626188 0.016296690 0.003499959 0.005482428 -0.005593133 -0.004274260 0.000811212 -0.002198372 -0.002218993 -0.007450302 -0.004180211 0.006058957 0.001940679 -0.000846825 0.002538123 0.003797080 -0.020524996 0.001731032 -0.001447450 0.005978611 0.015503724 -0.005797865 0.005676544 -0.000960014 -0.015690459 0.053926407 0.010352783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.79115758355 -1192.79118271023 -0.000025126680 -1192.79118210547 0.000000604753 -1192.79118300573 -0.000000900261 -1192.79118308827 -0.000000082535 -1192.79118311305 -0.000000024782 -1192.79118311469 -0.000000001643 -1192.79118311490 -0.000000000209 -1192.79118311483 0.000000000071 -1192.79118311 9 1.186882255139e+03 -7.901729835132e+03 2.962237331063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785993 -18.766335 -18.764612 -18.764115 -18.737341 -9.997169 -9.975032 -9.974017 -9.972820 -9.952877 -9.937152 -9.933269 -9.932724 -9.926645 -9.924335 -9.914560 -9.913383 -9.913214 -9.911337 -9.910273 -9.906933 -9.906512 -9.902492 -9.895448 -9.894591 -9.888757 -0.962002 -0.960082 -0.934014 -0.928877 -0.926744 -0.805869 -0.786195 -0.740564 -0.725356 -0.712026 -0.702168 -0.682019 -0.666302 -0.652543 -0.639242 -0.619897 -0.608902 -0.582720 -0.571634 -0.556337 -0.547910 -0.517246 -0.507087 -0.495328 -0.491319 -0.485536 -0.461589 -0.459729 -0.450583 -0.446812 -0.435903 -0.426225 -0.421338 -0.414944 -0.409188 -0.405492 -0.395075 -0.392224 -0.382013 -0.378643 -0.375737 -0.370229 -0.366283 -0.363327 -0.361096 -0.354874 -0.350841 -0.347489 -0.346505 -0.334938 -0.332208 -0.326423 -0.325644 -0.320340 -0.315727 -0.312289 -0.308907 -0.306319 -0.302561 -0.294376 -0.291799 -0.285341 -0.283548 -0.282681 -0.273480 -0.266686 -0.249530 -0.230511 -0.228894 -0.221098 -0.203484 -0.183715 -0.086568 -0.075389 0.006048 0.018548 0.026903 0.041899 0.057643 0.065885 0.067288 0.069070 0.071954 0.081013 0.089430 0.092008 0.098583 0.101323 0.104668 0.106828 0.110086 0.116505 0.117748 0.120078 0.125389 0.130039 0.131827 0.136214 0.140716 0.144649 0.144926 0.146441 0.151789 0.160509 0.162103 0.166851 0.169420 0.171022 0.176423 0.182290 0.184722 0.187311 0.189940 0.196324 0.198032 0.199540 0.207413 0.211788 0.212978 0.215208 0.220545 0.227823 0.233014 0.239045 0.240348 0.245927 0.255291 0.260269 0.261674 0.264883 0.272681 0.276054 0.285400 0.291949 0.299420 0.307682 0.309441 0.310012 0.313886 0.324428 0.334024 0.337436 0.340535 0.346081 0.352093 0.354799 0.360002 0.371328 0.376072 0.379694 0.383240 0.387732 0.397292 0.402011 0.406805 0.409259 0.418847 0.424606 0.430014 0.438679 0.440702 0.449196 0.454808 0.459876 0.469476 0.470698 0.483580 0.488000 0.496418 0.502040 0.506784 0.515424 0.520531 0.524493 0.532733 0.539932 0.550538 0.556522 0.564316 0.570529 0.576288 0.588912 0.594514 0.601410 0.616385 0.623643 0.630026 0.634424 0.647216 0.655087 0.668274 0.671830 0.685144 0.693638 0.713245 0.752904 0.754317 0.772117 0.787141 0.791635 0.815814 0.819514 0.829180 0.831175 0.839788 0.850991 0.858129 0.865371 0.872781 0.883542 0.890297 0.905565 0.919806 0.930138 0.931849 0.942726 0.949088 0.954650 0.960072 0.962490 0.977601 0.984427 0.997668 1.019041 1.022465 1.026849 1.030921 1.043538 1.048937 1.062633 1.076877 1.087041 1.100134 1.112675 1.137602 1.138062 1.144248 1.152447 1.164539 1.171702 1.184627 1.193536 1.197450 1.223415 1.225261 1.236599 1.247509 1.257349 1.277966 1.286252 1.293403 1.325553 1.338889 1.345686 1.360433 1.369062 1.382771 1.439843 1.451382 1.466433 1.526739 1.589582 1.614960 1.653912 1.710360 1.743910 1.759993 1.845705 22.365908 22.453974 22.512158 22.539759 22.551365 22.591270 22.598539 22.604832 22.618945 22.636761 22.641351 22.650027 22.671898 22.677754 22.679909 22.691335 22.712070 22.736846 22.750213 22.755709 22.789219 41.469133 41.520091 41.558039 41.570124 41.587091 29.118296 29.118629 29.117167 29.116268 29.117297 15.955329 15.959302 15.958150 15.956550 15.958210 15.957961 15.958500 15.954798 15.955735 15.956917 15.956607 15.955966 15.955917 15.956768 15.957107 15.953610 15.955443 15.952731 15.955298 15.956585 15.955564 2.375452 2.625205 2.537871 2.621454 2.645734 1.364052 1.396963 1.448792 1.444073 1.422102 1.661370 1.517326 1.509853 1.515335 1.443383 1.545389 1.451014 1.416011 1.615173 1.443750 1.348521 1.385277 1.511380 1.444026 1.536328 1.352010 1.362879 1.349084 1.189231 1.381690 1.118376 1.084062 1.143307 1.129399 1.283705 1.417256 1.302499 1.388537 1.392970 1.416663 1.362100 1.405879 1.213984 1.241335 1.279018 1.482049 1.407998 1.498099 1.360207 1.382379 1.377625 1.421603 1.441715 1.474264 1.623489 1.329995 1.669196 1.759964 1.394951 1.504289 1.481726 1.634116 1.555986 1.836104 1.749075 1.531825 2.181952 2.240831 1.520983 2.247191 2.295345 2.327654 1.821174 2.033242 1.582975 1.668453 1.408230 1.416842 1.569048 1.339237 1.244928 1.206299 1.247345 1.228298 1.382615 1.277775 1.310956 1.410394 1.335046 1.440332 1.148823 1.242210 1.349873 1.278307 1.192397 1.237268 1.372121 1.154929 1.256549 1.683426 1.276840 1.317025 1.436600 1.461972 1.301348 1.412999 1.462161 1.427290 1.490773 1.330935 1.580098 1.678962 1.427539 1.411529 1.523859 1.501156 1.465002 1.595406 1.542497 1.344095 1.550939 1.595499 1.627066 1.580793 1.644468 1.559376 1.702446 1.636743 1.824468 1.609918 1.728336 1.833699 1.513630 1.809091 1.579418 1.666612 1.686525 1.796804 1.664083 1.844104 1.854814 1.903669 1.916764 1.681945 2.101326 2.013885 1.862387 2.146838 2.191917 2.289059 2.218576 2.145178 1.984148 2.430214 2.412709 2.048835 2.060440 2.148812 2.206167 1.947067 2.107474 2.184692 2.242103 1.888943 2.106729 2.082875 2.203530 2.053682 2.050278 2.340642 2.021416 2.337851 2.380910 2.272223 2.577965 2.207938 2.124763 2.321407 2.099242 2.185401 2.072106 2.141958 2.312035 2.070239 2.138106 2.067023 2.311903 1.966906 2.351308 2.127993 2.326059 2.154845 2.101928 2.084726 2.110536 2.227460 2.536499 2.408004 2.513379 2.609715 2.527715 2.782761 2.587609 2.471470 2.742958 2.800177 2.840466 2.753442 2.696301 2.589339 2.805174 2.714821 2.993186 2.821751 3.016056 2.894293 2.773652 2.967891 2.936182 2.891930 2.811741 2.939304 2.956844 3.020140 3.014753 2.920104 2.864522 2.852618 2.880592 2.900307 2.923306 2.922758 2.794998 2.812725 2.719743 2.789632 2.718458 2.715945 2.783081 2.761985 2.815650 2.780897 2.791876 2.747792 2.865587 2.895604 2.812187 2.865642 2.819520 2.925314 2.880225 2.877072 2.857338 3.033403 2.866808 2.956350 2.991333 2.869858 3.028871 3.347049 3.288266 3.491852 4.050659 4.025978 5.127666 4.996720 5.051584 5.213558 57.418698 57.417344 57.413561 57.408985 57.410192 57.406926 57.404118 57.409376 57.386419 57.397572 57.398998 57.398206 57.383012 57.387594 57.388559 57.397441 57.400476 57.395734 57.397397 57.394708 57.406674 105.851703 105.845163 105.842245 105.842937 105.842906 1.186882255139D+03 PT11489.500S Sat Sep 2 18:41:04 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13222 0.85950 0.93340 0.92617 1.15479 1.32014 1.00472 0.34763 0.49765 0.27626 1.13247 0.85918 0.97281 0.85702 1.31902 1.10049 0.97591 0.39808 0.23233 0.32340 1.13228 0.85947 0.94217 0.91170 1.16006 1.06572 1.24190 0.38422 0.26828 0.44094 1.13229 0.85950 0.94557 0.89374 1.12816 1.29956 1.03735 0.36923 0.49210 0.23822 1.13247 0.85920 0.97365 0.84738 1.06118 1.35845 0.97406 0.23318 0.44916 0.32051 1.17433 0.81378 0.71595 0.57124 0.85771 0.87267 0.85789 0.00214 -0.02171 -0.14225 1.17427 0.81388 0.71597 0.61355 0.87184 0.85166 0.91838 0.02609 0.02523 0.14793 1.17427 0.81389 0.71735 0.61051 0.87548 0.85255 0.90811 0.04673 0.03161 0.12504 1.17442 0.81371 0.73608 0.51073 0.91205 0.89356 0.72524 0.05761 -0.02039 -0.10655 1.17431 0.81382 0.71688 0.66060 0.85885 0.86994 0.90250 0.02859 0.08974 0.17804 1.17423 0.81413 0.72090 0.62702 0.85213 0.90816 0.92492 0.08985 0.18345 0.28293 1.17419 0.81392 0.71936 0.71321 0.86860 0.91533 0.93076 0.10624 0.14769 0.26490 1.17433 0.81374 0.71540 0.61597 0.85121 0.86463 0.86777 0.01087 -0.07769 -0.08167 1.17426 0.81407 0.72002 0.63283 0.88390 0.87250 0.92337 0.18952 0.10554 0.28254 1.17424 0.81411 0.72221 0.64262 0.87085 0.89795 0.91578 0.05676 0.17345 0.22416 1.17464 0.81359 0.78898 0.38968 0.91740 0.85545 0.67785 0.04039 0.08235 0.13781 1.17418 0.81419 0.71877 0.75203 0.93275 0.92778 0.87170 0.26032 0.24176 0.15786 1.17434 0.81390 0.73867 0.59551 0.79999 0.88768 0.90498 0.09896 0.07390 0.20486 1.17448 0.81375 0.75992 0.37910 0.91356 0.89645 0.73909 -0.12911 -0.21884 0.11549 1.17419 0.81409 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252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85942 0.93889 0.93886 1.12503 1.33662 0.98161 0.34989 0.53061 0.28410 1.13253 0.85913 0.97444 0.87184 1.30696 1.08612 0.97790 0.40792 0.25254 0.32932 1.13236 0.85945 0.94411 0.92569 1.16530 1.10331 1.16302 0.40364 0.32737 0.42211 1.13238 0.85944 0.95049 0.90777 1.10343 1.29467 1.03176 0.37721 0.50886 0.24524 1.13255 0.85914 0.97674 0.86725 1.03948 1.35337 0.96724 0.24773 0.45881 0.33368 1.17439 0.81379 0.71541 0.58773 0.84715 0.86070 0.85652 0.00520 -0.01521 -0.10489 1.17432 0.81390 0.71545 0.62257 0.86353 0.84315 0.91493 0.02443 0.02222 0.14062 1.17431 0.81390 0.71657 0.62547 0.87008 0.84427 0.90245 0.04124 0.03062 0.13478 1.17453 0.81371 0.73572 0.54098 0.89182 0.88083 0.71115 -0.00452 0.01114 -0.06346 1.17434 0.81383 0.71574 0.67228 0.85861 0.86363 0.89733 0.02113 0.08003 0.16736 1.17428 0.81416 0.71988 0.64624 0.84467 0.90078 0.91626 0.09534 0.18888 0.25875 1.17423 0.81396 0.71757 0.73237 0.85895 0.90707 0.92574 0.10492 0.15358 0.24847 1.17436 0.81375 0.71418 0.62996 0.84675 0.86175 0.86285 0.01833 -0.05982 -0.07018 1.17432 0.81410 0.71993 0.64713 0.87601 0.85645 0.91849 0.18568 0.10505 0.23409 1.17428 0.81413 0.72097 0.65709 0.85887 0.89041 0.91175 0.05858 0.16604 0.22122 1.17470 0.81363 0.78956 0.40493 0.90637 0.84193 0.67800 0.03462 0.07759 0.13409 1.17421 0.81421 0.71742 0.75432 0.92623 0.92066 0.87101 0.25680 0.23515 0.15750 1.17447 0.81390 0.73700 0.63085 0.79631 0.87321 0.86714 0.10452 0.08234 0.18454 1.17453 0.81376 0.76060 0.40324 0.90128 0.89456 0.72949 -0.12749 -0.20911 0.11583 1.17423 0.81412 0.71863 0.70243 0.88617 0.88652 0.91281 0.16156 0.15151 0.23383 1.17427 0.81415 0.71856 0.66900 0.86299 0.90527 0.89833 0.05355 0.20006 0.19001 1.17422 0.81420 0.71944 0.74277 0.92996 0.93517 0.84663 0.24455 0.25214 0.14730 1.17424 0.81412 0.72197 0.66685 0.87491 0.88788 0.92552 0.09800 0.16154 0.23958 1.17438 0.81391 0.74575 0.63263 0.90327 0.91805 0.80107 0.14486 0.21090 0.24095 1.17438 0.81414 0.74187 0.61238 0.78020 0.85885 0.95538 0.07265 0.09840 0.23627 1.17465 0.81388 0.79282 0.35266 0.82957 0.93138 0.69647 0.04973 0.03342 0.14659 0.51329 0.21111 0.51769 0.23646 0.50682 0.25602 0.51644 0.25397 0.51601 0.25400 0.50188 0.21794 0.51262 0.24808 0.51553 0.27349 0.51235 0.25213 0.51599 0.25585 0.51324 0.26564 0.51227 0.26815 0.51259 0.23932 0.51322 0.25695 0.51721 0.27048 0.50943 0.26618 0.51361 0.24947 0.51397 0.28134 0.51108 0.22438 0.50666 0.21837 0.51193 0.26037 0.51365 0.28047 0.47373 0.16519 0.50854 0.24396 0.50762 0.25926 0.51122 0.23449 0.51151 0.24558 0.51731 0.28706 0.48747 0.15514 0.49171 0.18019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.477352 -0.198694 -0.446373 -0.411248 -0.235994 0.259214 -0.135107 -0.153676 0.308101 -0.264269 -0.559246 -0.636861 0.208075 -0.531254 -0.473348 0.144575 -0.827519 -0.264278 0.543322 -0.641805 -0.486202 -0.806376 -0.564600 -0.585785 -0.344519 0.178836 0.275599 0.245851 0.237161 0.229591 0.229988 0.280181 0.239304 0.210975 0.235520 0.228156 0.221124 0.219579 0.248087 0.229828 0.212309 0.224389 0.236919 0.204687 0.264545 0.274975 0.227703 0.205873 0.361083 0.247507 0.233122 0.254299 0.242917 0.195621 0.357391 0.328103 0.00000 2.15181396e+00 1.99586430e+00 -1.65016199e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4694 5.0730 -4.1943 8.5581 -205.6309 -157.6224 -155.3512 12.4313 -2.4623 -0.1028 -32.7627 15.2457 17.5170 12.4313 -2.4623 -0.1028 258.0492 38.4052 12.3325 -24.7078 105.9816 -167.9449 26.2876 -6.4868 9.9497 19.5308 -15110.0733 -2243.5397 -888.5740 605.9767 124.0610 79.7723 4.7594 22.1862 2.6337 -2274.0499 -2109.1676 -492.7673 163.4988 -40.3760 -26.7139 0 -1192.7911831 7.89E-9 2.704E-5 -24.3582743,11.3348362,13.0234381,9.2423505,-1.8306553,-0.0764145 C01 [X(C21H30O5)] 2.151814 1.9958643 -1.650162 @ -0.000121057 0.000039691 0.000057490 -0.000009454 -0.000027491 0.000001650 0.000027016 -0.000012094 -0.000032117 -0.000047343 0.000089743 -0.000002198 0.000046155 0.000009439 0.000002483 0.000052343 -0.000075226 0.000037361 0.000004388 -0.000016487 0.000018764 -0.000034904 0.000038447 -0.000014572 0.000009251 0.000053968 -0.000076029 -0.000002645 -0.000034778 -0.000007725 0.000001469 -0.000005207 -0.000017013 0.000032658 0.000057744 -0.000054290 0.000024292 0.000027077 -0.000002961 0.000033266 -0.000012461 0.000006430 0.000008148 -0.000021390 0.000001034 -0.000031783 0.000028134 0.000029581 0.000003718 -0.000002407 0.000005089 -0.000058407 0.000006026 0.000013324 -0.000008135 -0.000019019 0.000029069 -0.000013178 -0.000031045 -0.000027232 -0.000001613 0.000006374 -0.000006531 0.000025912 0.000022500 0.000003966 -0.000020646 0.000018130 -0.000009740 0.000019339 0.000045422 0.000001727 0.000065326 -0.000070892 -0.000048663 -0.000050690 -0.000032593 -0.000043305 -0.000007022 0.000008652 -0.000010911 -0.000006954 0.000005020 0.000008158 -0.000001877 0.000007201 -0.000003622 0.000004542 0.000006060 0.000002756 -0.000008476 0.000004124 -0.000003240 -0.000007426 -0.000000071 0.000013895 -0.000017670 -0.000008778 0.000011175 -0.000004570 -0.000001093 0.000010044 -0.000007373 -0.000031054 0.000016414 0.000002364 0.000002987 -0.000006334 -0.000006923 0.000002599 -0.000004608 0.000006919 -0.000003353 -0.000003985 0.000022101 -0.000006460 0.000008942 0.000008191 -0.000006937 0.000002119 0.000003227 -0.000012555 0.000003820 0.000012063 0.000012176 -0.000000887 -0.000004537 0.000018527 -0.000007162 -0.000005204 -0.000005346 0.000003204 0.000005132 -0.000003909 -0.000001058 -0.000008190 -0.000005391 0.000000875 -0.000012484 -0.000006169 -0.000011597 0.000002668 -0.000002144 0.000000156 0.000087550 -0.000009986 -0.000004755 0.000003194 -0.000001547 0.000008952 0.000012917 0.000008758 0.000006599 0.000003968 0.000001867 -0.000019014 -0.000009051 -0.000017179 0.000015367 0.000029576 0.000008514 0.000005782 -0.000019816 -0.000018900 0.000030721 -0.000030268 -0.000027216 0.000062600 332.22169999999977 AuxInfo=1/0/N:22,17,20,15,23,11,21,14,24,12,25,19,26,8,7,16,18,10,13,6,9,4,5,2,3,1/CRV:9.3,12.3,13.3,16.3,23.1,24.1/rA:56OO1OOO1CCCCCCCCCCC3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s10;s9s11;s8;s2s10s12;s6;s3s9;s13;s15s19;s13;s13;s21;s19;s4s18;s5s23s24;s7;s8;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000151132 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H30O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:22,17,20,15,23,11,21,14,24,12,25,19,26,8,7,16,18,10,13,6,9,4,5,2,3,1/CRV:9.3,12.3,13.3,16.3,23.1,24.1/rA:56OO1OOO1CCCCCCCCCCC3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s10;s9s11;s8;s2s10s12;s6;s3s9;s13;s15s19;s13;s13;s21;s19;s4s18;s5s23s24;s7;s8;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28204.inp" -scrdir="/scratch/" chk=000151132-Freq.chk nprocshared=8 mem=21GB #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 000151132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000029 0.008466 0.001754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.517836e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2559.8189933793 320 744 320 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C21H30O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:22,17,20,15,23,11,21,14,24,12,25,19,26,8,7,16,18,10,13,6,9,4,5,2,3,1/CRV:9.3,12.3,13.3,16.3,23.1,24.1/rA:56OO1OOO1CCCCCCCCCCC3CCC3CCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s7;s6;s10;s9s11;s8;s2s10s12;s6;s3s9;s13;s15s19;s13;s13;s21;s19;s4s18;s5s23s24;s7;s8;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s22;s1;s23;s23;s24;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4938396 0.1028211 0.0935772 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 20106 LenP2D= 62715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.73D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 304 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1192.22189695335 -1192.41691755126 -0.195020597913 -1192.58766537180 -0.170747820534 -1189.47953047870 3.108134893102 -1192.38195696413 -2.902426485435 -1192.72026363451 -0.338306670380 -1192.78138614748 -0.061122512967 -1192.78938118267 -0.007995035191 -1192.79016280743 -0.000781624763 -1192.79016816195 -0.000005354512 -1192.79117739079 -0.001009228847 -1192.79117627954 0.000001111257 -1192.79117859041 -0.000002310871 -1192.79117921345 -0.000000623042 -1192.79117943759 -0.000000224139 -1192.79117946253 -0.000000024944 -1192.79117946301 -0.000000000479 -1192.79117946321 -0.000000000196 -1192.79117946324 -0.000000000031 -1192.79117946 19 1.186882280653e+03 -7.901729715847e+03 2.962237262352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819278. IVT= 330878 IEndB= 330878 NGot= 2818572288 MDV= 1499290931 LenX= 1499290931 LenY= 1499188090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335504729. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.97D+02 1.24D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.78D+02 3.53D+00. 168 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.17D-01 5.08D-02. 168 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.32D-04 7.86D-04. 90 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 9.69D-09 6.00D-06. 5 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 8.24D-13 8.97D-08. 2 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 9.74D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 769 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.357 -9.482 217.699 -15.413 0.645 181.293 469.608 -26.523 379.578 -48.270 -4.427 358.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6916.400S Sat Sep 2 18:55:51 2017 -18.78599 -18.76634 -18.76461 -18.76412 -18.73734 -9.99717 -9.97503 -9.97402 -9.97282 -9.95288 -9.93715 -9.93327 -9.93273 -9.92665 -9.92433 -9.91456 -9.91338 -9.91321 -9.91134 -9.91027 -9.90693 -9.90651 -9.90249 -9.89545 -9.89459 -9.88876 -0.96200 -0.96008 -0.93401 -0.92888 -0.92674 -0.80587 -0.78620 -0.74056 -0.72536 -0.71203 -0.70217 -0.68202 -0.66630 -0.65254 -0.63924 -0.61990 -0.60890 -0.58272 -0.57163 -0.55634 -0.54791 -0.51725 -0.50709 -0.49533 -0.49132 -0.48554 -0.46159 -0.45973 -0.45058 -0.44681 -0.43590 -0.42622 -0.42134 -0.41494 -0.40919 -0.40549 -0.39507 -0.39222 -0.38201 -0.37864 -0.37574 -0.37023 -0.36628 -0.36333 -0.36110 -0.35487 -0.35084 -0.34749 -0.34650 -0.33494 -0.33221 -0.32642 -0.32564 -0.32034 -0.31573 -0.31229 -0.30891 -0.30632 -0.30256 -0.29438 -0.29180 -0.28534 -0.28355 -0.28268 -0.27348 -0.26669 -0.24953 -0.23051 -0.22889 -0.22110 -0.20348 -0.18372 -0.08657 -0.07539 0.00605 0.01855 0.02690 0.04190 0.05764 0.06589 0.06729 0.06907 0.07195 0.08101 0.08943 0.09201 0.09858 0.10132 0.10467 0.10683 0.11008 0.11651 0.11775 0.12008 0.12539 0.13004 0.13183 0.13621 0.14072 0.14465 0.14493 0.14644 0.15179 0.16051 0.16210 0.16685 0.16942 0.17102 0.17642 0.18229 0.18472 0.18731 0.18994 0.19633 0.19803 0.19954 0.20741 0.21179 0.21298 0.21521 0.22055 0.22782 0.23301 0.23904 0.24035 0.24593 0.25529 0.26027 0.26167 0.26488 0.27268 0.27605 0.28540 0.29195 0.29942 0.30768 0.30944 0.31001 0.31389 0.32443 0.33402 0.33744 0.34053 0.34608 0.35209 0.35480 0.36000 0.37133 0.37607 0.37969 0.38324 0.38773 0.39729 0.40201 0.40680 0.40926 0.41885 0.42461 0.43002 0.43868 0.44070 0.44920 0.45481 0.45987 0.46948 0.47070 0.48358 0.48800 0.49642 0.50204 0.50678 0.51542 0.52053 0.52449 0.53273 0.53993 0.55053 0.55652 0.56432 0.57053 0.57629 0.58891 0.59452 0.60141 0.61639 0.62364 0.63003 0.63442 0.64722 0.65508 0.66827 0.67183 0.68515 0.69364 0.71324 0.75290 0.75432 0.77212 0.78714 0.79163 0.81581 0.81951 0.82918 0.83117 0.83979 0.85099 0.85813 0.86537 0.87278 0.88354 0.89030 0.90557 0.91981 0.93014 0.93185 0.94273 0.94909 0.95465 0.96007 0.96249 0.97760 0.98443 0.99767 1.01904 1.02246 1.02685 1.03092 1.04354 1.04894 1.06263 1.07688 1.08704 1.10013 1.11267 1.13760 1.13806 1.14425 1.15245 1.16454 1.17170 1.18463 1.19354 1.19745 1.22342 1.22526 1.23660 1.24751 1.25735 1.27796 1.28625 1.29340 1.32555 1.33889 1.34569 1.36043 1.36906 1.38277 1.43984 1.45138 1.46643 1.52674 1.58958 1.61496 1.65391 1.71036 1.74391 1.75999 1.84570 22.36591 22.45397 22.51216 22.53976 22.55137 22.59127 22.59854 22.60483 22.61895 22.63676 22.64135 22.65003 22.67190 22.67775 22.67991 22.69133 22.71207 22.73685 22.75021 22.75571 22.78922 41.46913 41.52009 41.55804 41.57012 41.58709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.477350 -0.198691 -0.446375 -0.411248 -0.235994 0.259232 -0.135050 -0.153696 0.308127 -0.264214 -0.559250 -0.636870 0.207995 -0.531295 -0.473346 0.144557 -0.827543 -0.264298 0.543355 -0.641840 -0.486177 -0.806337 -0.564597 -0.585779 -0.344515 0.178838 0.275580 0.245845 0.237148 0.229591 0.229988 0.280182 0.239307 0.210981 0.235525 0.228159 0.221124 0.219583 0.248088 0.229832 0.212310 0.224393 0.236920 0.204682 0.264538 0.274969 0.227701 0.205873 0.361081 0.247506 0.233119 0.254300 0.242916 0.195623 0.357391 0.328104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.116269 -0.198691 -0.088984 -0.083144 -0.235994 0.259232 0.140530 0.092149 0.308127 -0.027066 -0.099671 -0.117380 0.207995 -0.084789 -0.024063 0.144557 -0.130040 -0.051988 0.543355 -0.180527 -0.016957 -0.097795 -0.083972 -0.331479 0.094024 0.178838 0.00000 -2.14010934e+00 1.98832710e+00 1.67425005e+00 3.06356818e+02 -9.48209584e+00 2.17698980e+02 -1.54125954e+01 6.44544255e-01 1.81292668e+02 -11.7593 -6.9968 -0.0007 0.0001 0.0002 7.7845 27.0350 42.3081 57.7243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9916 42.3040 57.7148 71.8587 79.7462 92.2618 106.9643 120.5408 146.3461 154.2744 168.1183 180.1470 181.5926 202.1706 207.7098 220.7583 228.2798 243.5152 260.7722 263.3058 274.9467 279.8013 284.5037 300.1611 312.0517 320.8350 340.8556 354.9314 363.3327 375.2252 388.5082 411.2110 427.5910 430.8751 460.4723 491.9670 497.9041 509.6517 524.5212 531.7168 563.6231 569.9474 598.7380 617.3122 635.3457 647.7940 676.7781 721.4236 739.8048 767.6167 776.8345 793.4238 805.2230 825.3976 839.5571 847.1915 880.1770 887.3665 907.7265 913.6269 918.6012 931.9009 938.6018 947.8313 961.3702 971.3532 986.5575 995.7874 1001.1313 1021.6777 1022.5892 1034.3375 1035.7641 1043.7782 1046.3083 1059.7155 1069.6483 1090.4208 1106.2101 1114.9090 1125.5777 1128.0250 1133.7496 1138.6546 1153.9990 1167.9033 1176.0796 1184.3456 1193.9475 1209.2761 1214.1090 1227.7699 1235.2743 1240.2151 1248.9038 1253.0174 1256.4432 1266.8790 1277.7633 1283.9956 1287.5265 1295.2167 1299.8886 1307.2999 1321.3393 1326.1231 1329.0059 1337.0073 1342.6654 1347.0495 1349.7836 1350.4860 1353.8041 1367.2720 1381.5476 1384.9787 1401.4398 1439.7699 1442.6035 1453.8856 1455.1160 1456.1642 1467.1697 1474.4761 1477.7452 1478.1985 1489.4718 1492.0678 1493.1348 1584.6500 1611.7530 1626.2531 2912.8137 2952.8038 2955.7088 2967.9328 2972.4475 2973.6471 2977.5697 2982.1611 2982.5721 2986.3475 2988.2748 2995.5347 2999.6409 3003.7749 3036.5458 3042.2654 3052.2505 3062.3949 3070.0806 3071.1183 3075.2954 3077.7729 3083.1779 3084.0006 3107.9250 3109.2689 3115.7547 3472.1548 3552.8334 3585.0507 7.5393 4.9154 4.0178 4.8644 3.0852 4.5437 2.5068 4.2998 4.3207 2.3987 1.6069 1.4035 3.9495 2.7572 2.2171 2.6515 2.6790 2.7067 1.3343 1.7216 2.3468 2.6104 3.4719 3.0591 3.6065 2.9209 3.6663 3.1828 3.2867 2.6351 2.9291 4.3026 3.2856 2.9451 3.1084 3.2786 4.0028 3.0644 2.7002 2.4842 2.5910 1.3397 3.2502 3.5101 3.1689 3.5184 3.6485 3.8490 3.3901 3.1511 2.4076 2.1936 2.0781 2.2830 2.7613 2.3827 1.9176 1.6900 2.3068 2.0878 1.9542 3.5193 2.2591 1.8175 1.8811 2.5126 2.3841 2.4041 2.5185 2.1754 2.1182 1.9920 2.2042 2.7976 2.1082 1.9567 2.7829 1.9503 2.2551 2.0931 1.6079 1.7701 1.1324 2.8702 1.7533 1.7868 1.6554 1.7657 2.0702 1.7295 2.5193 1.5003 1.2537 1.6695 1.4703 1.4856 1.5492 1.4552 1.9920 1.3255 1.4114 1.5504 1.3315 1.5296 1.3984 1.5771 1.3521 1.2850 1.9714 1.4275 1.5243 1.3772 1.3280 1.5398 1.2290 1.3864 1.2010 1.0787 1.0878 1.0789 1.0869 1.0823 1.0883 1.0750 1.0734 1.0638 1.0587 1.0596 1.0684 9.9731 9.1086 7.8161 1.0792 1.0663 1.0800 1.0687 1.0689 1.0805 1.0746 1.0633 1.0649 1.0405 1.0380 1.0653 1.0651 1.0604 1.0973 1.0976 1.0980 1.0949 1.0986 1.0983 1.1000 1.0945 1.0992 1.0983 1.0968 1.0987 1.0911 1.0645 1.0664 1.0666 0.0032 0.0052 0.0079 0.0148 0.0116 0.0228 0.0169 0.0368 0.0545 0.0336 0.0268 0.0268 0.0767 0.0664 0.0564 0.0761 0.0823 0.0946 0.0535 0.0703 0.1045 0.1204 0.1656 0.1624 0.2069 0.1771 0.2510 0.2362 0.2556 0.2186 0.2605 0.4287 0.3539 0.3222 0.3883 0.4675 0.5847 0.4690 0.4377 0.4138 0.4850 0.2564 0.6865 0.7881 0.7537 0.8699 0.9846 1.1803 1.0932 1.0940 0.8560 0.8136 0.7939 0.9164 1.1468 1.0076 0.8753 0.7841 1.1199 1.0268 0.9716 1.8007 1.1726 0.9620 1.0244 1.3968 1.3672 1.4045 1.4872 1.3379 1.3050 1.2557 1.3932 1.7958 1.3599 1.2947 1.8760 1.3663 1.6259 1.5330 1.2002 1.3270 0.8576 2.1925 1.3757 1.4360 1.3490 1.4592 1.7387 1.4901 2.1880 1.3325 1.1272 1.5130 1.3511 1.3742 1.4409 1.3761 1.9162 1.2875 1.3785 1.5324 1.3256 1.5402 1.4385 1.6341 1.4070 1.3534 2.0939 1.5262 1.6362 1.4799 1.4340 1.6960 1.3821 1.5669 1.3897 1.3175 1.3339 1.3437 1.3559 1.3521 1.3802 1.3771 1.3811 1.3695 1.3838 1.3899 1.4035 14.7553 13.9412 12.1791 5.3949 5.4778 5.5592 5.5465 5.5643 5.6294 5.6135 5.5717 5.5814 5.4671 5.4613 5.6323 5.6465 5.6369 5.9612 5.9854 6.0268 6.0498 6.1006 6.1030 6.1293 6.1083 6.1565 6.1545 6.2417 6.2581 6.2411 7.5611 7.9305 8.0770 1.0163 0.1420 3.6324 4.1252 8.9400 10.4954 10.4085 6.9223 9.3998 13.9741 0.7360 77.8873 3.7147 2.7733 5.2788 0.0752 4.4494 3.3695 6.9959 37.0763 24.7930 8.0042 18.0264 5.6882 3.9250 18.0925 8.0571 0.7883 1.2487 3.6654 4.7158 11.2459 9.7640 0.7602 6.9220 13.9124 7.1934 14.1263 6.6281 13.0311 29.1919 125.4080 17.4564 5.9355 3.0088 0.1806 12.2759 7.5514 8.8066 5.4824 14.2113 3.2256 0.7642 12.6677 19.4473 8.5458 10.2074 29.3827 7.3334 4.4947 23.3122 64.6584 6.1337 9.2942 23.8559 18.3206 45.0735 4.1051 19.4410 51.5178 15.2338 18.0246 14.2475 8.5991 31.7535 5.7141 6.1945 2.8358 17.8186 4.8105 11.6099 5.5238 45.6386 9.3374 1.5918 11.9140 2.7380 7.5113 41.0148 3.7105 39.9227 17.0007 5.4856 35.3210 33.8170 16.0030 14.4497 40.3094 28.6338 4.7441 12.6337 10.2773 6.4766 14.2181 6.2017 12.7759 11.2586 20.8222 4.9403 1.8757 28.0087 3.4510 8.2550 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