Gaussian 09 GINC-KIMIK2027 CBGUSER 000037061 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 401.22760959999965 0 1 AuxInfo=1/0/N:24,25,20,29,26,14,27,19,15,28,16,30,10,11,22,17,23,18,9,21,12,13,2,3,1,7,8,5,6,4/E:(23,24)/CRV:4.3,5.3,7.3,12.3,15.3,17.3,27.1,29.1/rA:57FFFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s11;s4s9;s10;s9;s13s14;s5s12s15;s12;s11;s9;s2s3s19;s18s21;s6s13;s16;s18;s18;s22;s7s23;s26;s8s27s29;s10;s11;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s20;s24;s24;s24;s25;s25;s25;s4;s26;s5;s27;s28;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25537.inp" -scrdir="/scratch/" chk=000037061.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037061 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 19 19 19 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 4 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 22 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 12 21 21 13 50 17 52 23 28 57 30 10 13 15 20 11 14 31 12 19 32 17 18 16 23 16 33 34 17 35 36 24 37 38 22 25 26 21 39 40 41 42 43 22 27 28 44 45 46 47 48 49 29 51 30 53 54 55 30 56 1.3864 1.364 1.3608 1.4236 0.972 1.4175 0.9722 1.2301 1.4119 0.9725 1.2264 1.5445 1.5575 1.5423 1.555 1.5374 1.5286 1.1024 1.5671 1.5386 1.0949 1.5586 1.5806 1.5589 1.5015 1.5507 1.0964 1.0952 1.5459 1.0971 1.0944 1.5269 1.0977 1.097 1.5366 1.546 1.5231 1.5204 1.0978 1.0966 1.0923 1.094 1.0949 1.507 1.3428 1.514 1.0951 1.0946 1.0955 1.098 1.0937 1.0957 1.3362 1.0879 1.477 1.0848 1.092 1.0921 1.4731 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|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 13 17 28 10 10 10 13 13 15 9 9 9 11 11 14 10 10 10 12 12 19 1 1 1 11 11 17 4 4 4 9 9 16 10 10 10 16 16 33 9 9 9 17 17 35 13 13 13 14 14 24 5 5 5 12 12 15 12 12 12 22 22 25 11 11 11 21 21 39 9 9 9 41 41 42 2 2 2 3 3 19 18 18 21 6 6 13 16 16 16 44 44 45 18 18 18 47 47 48 18 18 29 22 22 30 7 7 7 23 23 54 26 26 30 8 8 27 4 5 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 50 52 57 13 15 20 15 20 20 11 14 31 14 31 31 12 19 32 19 32 32 11 17 18 17 18 18 9 16 23 16 23 23 16 33 34 33 34 34 17 35 36 35 36 36 14 24 37 24 37 37 12 15 38 15 38 38 22 25 26 25 26 26 21 39 40 39 40 40 41 42 43 42 43 43 3 19 22 19 22 22 21 27 27 13 28 28 44 45 46 45 46 46 47 48 49 48 49 49 29 51 51 30 53 53 23 54 55 54 55 55 30 56 56 27 29 29 109.0769 107.9735 107.5194 99.3634 107.1694 113.5072 116.5038 108.9892 110.9269 113.5156 103.8657 108.3558 118.5268 106.3082 105.7163 109.2693 110.249 109.3049 110.9891 109.4893 107.5059 105.6024 104.4751 105.5788 112.0512 112.0664 115.979 112.1965 110.0504 104.4515 103.6816 114.7866 111.8146 104.6203 110.8932 111.4668 110.0835 112.5005 107.3233 113.3273 109.7428 110.2315 107.7381 108.7322 106.8343 105.7134 114.6426 111.1136 111.674 106.3827 107.0629 114.4389 109.9457 105.7324 113.3161 107.4513 105.2097 107.6836 114.4663 110.0453 107.8875 111.1665 105.6109 112.4461 110.3696 109.7181 109.4186 108.3496 106.3339 112.5272 113.075 111.0646 106.1406 106.5574 107.0575 105.3357 107.6697 112.3194 108.9704 111.1459 111.1539 116.0627 123.4191 120.4621 121.2995 122.4099 116.2906 111.9364 111.0249 110.2013 108.6419 107.3056 107.5597 111.2882 112.6239 112.281 107.1726 106.176 106.9151 125.4429 117.5071 117.0229 121.6967 121.9389 116.3553 110.6778 108.287 107.4911 109.2914 111.5903 109.4291 120.413 121.3823 118.2009 121.1115 121.1045 117.7818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 50 52 52 52 57 57 57 13 13 13 15 15 15 20 20 20 10 10 10 15 15 15 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 13 13 13 15 15 15 9 9 9 14 14 14 31 31 31 9 9 9 11 11 11 31 31 31 10 10 10 19 19 19 32 32 32 10 10 10 12 12 12 32 32 32 1 1 1 11 11 11 18 18 18 1 1 1 11 11 11 17 17 17 4 4 4 9 9 9 23 23 23 4 4 9 9 16 16 10 10 10 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 13 13 13 14 14 14 37 37 37 12 12 25 25 26 26 12 12 12 22 22 22 26 26 26 12 12 22 22 25 25 11 11 11 39 39 39 40 40 40 2 2 3 3 19 19 18 18 21 21 6 6 6 13 13 13 18 18 51 51 22 22 53 53 26 26 56 56 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 13 13 13 17 17 17 28 28 28 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 9 16 23 12 15 38 23 54 55 11 14 31 11 14 31 11 14 31 4 16 23 4 16 23 4 16 23 17 35 36 17 35 36 17 35 36 41 42 43 41 42 43 41 42 43 12 19 32 12 19 32 12 19 32 16 33 34 16 33 34 16 33 34 1 17 18 1 17 18 1 17 18 21 39 40 21 39 40 21 39 40 5 15 38 5 15 38 5 15 38 22 25 26 22 25 26 22 25 26 14 24 37 14 24 37 14 24 37 6 28 6 28 6 28 13 24 37 13 24 37 13 24 37 5 12 38 5 12 38 5 12 38 44 45 46 44 45 46 44 45 46 21 27 21 27 21 27 47 48 49 47 48 49 47 48 49 29 51 29 51 29 51 2 3 22 2 3 22 2 3 22 18 27 18 27 18 27 30 53 30 53 7 54 55 7 54 55 30 56 30 56 8 29 8 29 8 27 8 27 179.3146 -65.7969 54.3728 -175.7969 55.3436 -57.7468 65.3512 -174.8714 -56.7426 177.2035 47.1229 -64.9548 -61.1737 168.7457 56.6681 61.6501 -68.4305 179.4919 76.5161 -42.1972 -164.4516 -38.1006 -156.8139 80.9317 -164.52 76.7667 -45.4877 55.4988 -64.9837 177.6166 165.6411 45.1586 -72.241 -68.9103 170.6071 53.2075 -54.0779 66.176 -173.4422 -163.7909 -43.537 76.8448 66.651 -173.0951 -52.7133 59.7477 -178.0162 -60.0505 -177.9769 -55.7408 62.2249 -59.2744 62.9617 -179.0726 -33.7796 84.8688 -155.6204 -160.7883 -42.1399 77.371 80.201 -161.1506 -41.6398 62.0499 -51.0988 176.5112 -59.7408 -172.8895 54.7205 -178.2656 68.5857 -63.8043 -175.3148 -52.8282 64.0281 -54.0984 68.3882 -174.7555 65.6177 -171.8958 -55.0394 167.1421 -65.7092 50.0734 -79.0125 48.1362 163.9188 51.3989 178.5477 -65.6698 61.6297 -178.4195 -59.6861 -52.8461 67.1048 -174.1618 176.7497 -63.2995 55.4339 -97.6911 25.7559 147.3023 22.4909 145.9379 -92.5157 146.6992 -89.8537 31.6926 -119.0044 61.0226 117.716 -62.2569 -0.0239 -179.9968 6.6508 -118.6527 124.8636 -112.5452 122.1513 5.6676 127.8106 2.5071 -113.9766 78.093 -51.3767 -168.48 -160.2946 70.2357 -46.8676 -44.8563 -174.326 68.5706 -63.0131 58.5863 177.6533 57.1818 178.7811 -62.1519 173.2515 -65.1491 53.9179 54.1586 -123.1238 -69.8749 112.8427 174.7718 -2.5106 -165.5498 -45.1737 75.5837 -45.7128 74.6634 -164.5793 73.2429 -166.381 -45.6236 121.6903 -60.2649 2.48 -179.4753 -114.2749 63.7699 176.5879 -69.6453 53.1772 53.5664 167.3332 -69.8443 -61.9707 51.7961 174.6186 -175.8202 1.5483 66.4489 -116.1826 -55.1118 122.2568 0.4634 179.3248 -176.7043 2.157 30.5841 -88.5886 150.2441 -149.4433 91.384 -29.7833 -0.3445 178.9258 -178.3978 0.8725 -178.6202 1.9167 2.4581 -177.0049 178.5589 -1.978 -0.7343 178.7288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 140367 LenC2= 23390 LenP2D= 72375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.25D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00230 0.00240 0.00290 0.00410 0.00425 0.00456 0.00510 0.00601 0.00630 0.00731 0.00888 0.01176 0.01262 0.01421 0.01461 0.01495 0.01687 0.01726 0.01952 0.02123 0.02195 0.02285 0.02505 0.02679 0.03017 0.03495 0.03646 0.03751 0.03955 0.04094 0.04303 0.04319 0.04465 0.04596 0.04778 0.04901 0.04982 0.05010 0.05159 0.05241 0.05252 0.05317 0.05431 0.05499 0.05551 0.05612 0.05672 0.05739 0.05834 0.05919 0.06002 0.06449 0.06774 0.06862 0.06997 0.07018 0.07283 0.07497 0.07705 0.07979 0.08214 0.08356 0.08401 0.08606 0.09010 0.09505 0.09559 0.10359 0.11686 0.11970 0.13036 0.13459 0.14112 0.14453 0.15235 0.15417 0.15511 0.15629 0.15927 0.15951 0.15985 0.15990 0.15999 0.16000 0.16001 0.16016 0.16022 0.16053 0.16109 0.16136 0.16260 0.16618 0.16952 0.17510 0.18592 0.19193 0.19866 0.20550 0.21444 0.22282 0.22719 0.22854 0.23464 0.24058 0.24993 0.25209 0.25587 0.25706 0.25950 0.26751 0.26895 0.27049 0.27247 0.27484 0.27999 0.28406 0.28677 0.28725 0.29272 0.29711 0.29888 0.30353 0.31112 0.32417 0.32523 0.33446 0.33581 0.33908 0.33932 0.33938 0.34002 0.34040 0.34074 0.34113 0.34123 0.34193 0.34219 0.34244 0.34260 0.34266 0.34331 0.34343 0.34456 0.34718 0.34745 0.34881 0.34936 0.35043 0.35403 0.35472 0.35632 0.36948 0.42585 0.43707 0.44705 0.48846 0.51912 0.52524 0.52907 0.53019 0.53480 0.58110 0.89199 0.91145 RFO step: Lambda=-6.44043886D-07. 1 2 3 0.00155428 0.00000187 0.00000000 0.00000124 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 2.83228 2.72027 2.77098 2.79045 1.87215 2.79226 1.87108 2.39086 2.73301 1.88890 2.40689 2.94843 3.00627 2.91848 2.93067 2.91256 2.92275 2.09503 2.93866 2.93046 2.09017 2.94901 2.99539 2.97774 2.89488 2.96694 2.09094 2.08775 2.93190 2.08620 2.09966 2.91614 2.08904 2.09681 2.89711 2.98068 2.86965 2.87612 2.08711 2.08541 2.08032 2.08306 2.08867 2.86316 2.57415 2.89112 2.09381 2.09314 2.08649 2.08472 2.07877 2.07635 2.57283 2.07381 2.80503 2.06888 2.09129 2.10052 2.79677 2.07069 1.90427 1.88987 1.86962 1.72072 1.87697 1.97902 2.00440 1.91925 1.95267 1.97558 1.82372 1.84405 2.07060 1.86236 1.87365 1.91817 1.91359 1.91818 1.92527 1.88376 1.90463 1.83336 1.76211 1.82417 2.02072 1.96162 2.02513 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-0.00097 -0.00052 0.00005 -0.00064 -0.00088 -0.00031 -0.00100 0.00079 0.00063 0.00062 0.00050 0.00035 0.00033 0.00069 0.00054 0.00052 -0.00080 -0.00013 -0.00038 -0.00127 -0.00060 -0.00085 -0.00053 0.00014 -0.00010 0.00001 -0.00030 -0.00008 0.00020 -0.00011 0.00011 -0.00043 -0.00074 -0.00052 -0.00006 -0.00014 -0.00004 -0.00016 -0.00023 -0.00013 -0.00013 -0.00020 -0.00010 0.00047 0.00229 0.00073 0.00255 0.00066 0.00249 0.00047 0.00034 0.00041 0.00081 0.00068 0.00075 0.00065 0.00052 0.00059 0.00179 0.00127 0.00156 0.00161 0.00109 0.00137 0.00134 0.00082 0.00110 -0.00031 -0.00013 -0.00025 -0.00038 -0.00020 -0.00032 -0.00042 -0.00024 -0.00036 0.00018 -0.00072 0.00002 -0.00088 0.00037 -0.00053 -0.00120 -0.00151 -0.00128 -0.00125 -0.00155 -0.00132 -0.00152 -0.00183 -0.00160 0.00051 0.00044 0.00038 0.00031 0.00093 0.00086 -0.00006 0.00026 -0.00004 0.00009 0.00041 0.00012 0.00021 0.00053 0.00023 -0.00033 0.00055 -0.00044 0.00044 -0.00026 0.00062 -0.00005 0.00021 -0.00099 -0.00073 0.00059 0.00146 0.00157 -0.00115 -0.00028 -0.00017 0.00035 0.00009 0.00042 0.00017 -0.00027 0.00078 -0.00052 0.00054 0.00014 -0.00093 0.00038 -0.00069 2.83238 2.71994 2.77114 2.79071 1.87219 2.79231 1.87116 2.39091 2.73327 1.88899 2.40692 2.94852 3.00599 2.91866 2.93092 2.91237 2.92276 2.09508 2.93870 2.93036 2.09016 2.94906 2.99545 2.97804 2.89527 2.96693 2.09090 2.08773 2.93201 2.08619 2.09968 2.91621 2.08903 2.09682 2.89688 2.98098 2.86961 2.87626 2.08713 2.08537 2.08023 2.08299 2.08873 2.86333 2.57416 2.89124 2.09380 2.09316 2.08647 2.08468 2.07880 2.07631 2.57289 2.07380 2.80510 2.06889 2.09142 2.10029 2.79681 2.07071 1.90402 1.89008 1.86975 1.72062 1.87698 1.97896 2.00432 1.91926 1.95285 1.97576 1.82358 1.84402 2.07054 1.86238 1.87367 1.91804 1.91339 1.91821 1.92528 1.88376 1.90492 1.83313 1.76172 1.82407 2.02079 1.96189 2.02532 1.85008 1.96852 1.89204 1.80246 1.97581 1.97161 1.82458 1.94335 1.95343 1.93279 1.93959 1.87139 1.97579 1.89598 1.95127 1.89106 1.87771 1.86824 1.84549 1.98415 1.84775 1.98416 1.91882 1.87868 1.88880 1.96069 1.89596 1.99011 1.84984 1.87326 1.87148 1.96438 1.93265 1.90150 1.95340 1.84172 1.97591 1.90433 1.92821 1.87422 1.88683 1.89193 1.93275 1.96194 1.93469 1.89760 1.87133 1.86187 1.80632 1.89867 1.93588 1.89082 1.91276 2.00807 2.02308 2.14941 2.11027 2.14198 2.06875 2.07232 1.95833 1.95936 1.91591 1.90426 1.85753 1.86329 1.88993 1.95589 1.91804 1.87673 1.91737 1.90528 2.17041 2.00720 2.10178 2.13505 2.11301 2.03487 1.94504 1.92000 1.92957 1.91859 1.89345 1.85491 2.12250 2.12628 2.03433 2.11775 2.13341 2.03202 -2.70434 -0.74423 1.45245 2.90796 0.69532 -1.37430 0.17054 2.30312 -1.93674 3.10196 0.82461 -1.14933 -1.09458 2.91125 0.93732 1.07388 -1.20347 3.10579 1.31392 -0.75941 -2.89743 -0.67471 -2.74804 1.39712 -2.89562 1.31424 -0.82379 0.98238 -1.11896 3.10645 2.87767 0.77633 -1.28144 -1.20181 2.98004 0.92226 -1.03016 1.09623 -3.10494 -2.93738 -0.81100 1.27101 1.09649 -3.06030 -0.97829 0.98868 3.10749 -1.08195 3.13475 -1.02963 1.06412 -1.03235 1.08645 -3.10298 -0.57202 1.51566 -2.67318 -2.79215 -0.70447 1.38988 1.38069 -2.81481 -0.72047 1.14599 -0.78016 3.11891 -0.96568 -2.89183 1.00723 -3.04547 1.31156 -1.07256 -2.98839 -0.90247 1.17581 -0.87395 1.21198 -2.99293 1.19294 -3.00432 -0.92604 2.83254 -1.25517 0.80149 -1.48280 0.71268 2.76934 0.87357 3.06905 -1.15748 0.97810 3.06888 -1.15757 -1.00039 1.09040 -3.13606 2.90076 -1.29164 0.76509 -1.55733 0.63137 2.69000 0.43188 2.62059 -1.60397 2.57271 -1.52177 0.53685 -2.77293 0.38662 1.46286 -1.66078 -0.57804 2.58151 0.07637 -2.11233 2.06353 -2.01840 2.07608 -0.03124 2.18673 -0.00197 -2.10929 1.33769 -0.81939 -2.86256 -2.84135 1.28474 -0.75842 -0.82714 -2.98422 1.25580 -1.18180 0.97030 3.03977 0.93098 3.08308 -1.13064 3.06070 -1.07039 0.99908 0.90569 -2.20486 -1.22486 1.94778 3.02839 -0.08215 -3.06325 -0.99613 1.12551 -0.98994 1.07718 -3.08437 1.11026 -3.10580 -0.98416 2.17712 -1.05799 0.09000 3.13807 -1.97581 1.07225 2.97493 -1.35586 0.79119 0.87182 2.82421 -1.31193 -1.16615 0.78624 2.93329 -3.00103 0.11027 1.29851 -1.87337 -0.83678 2.27452 0.03259 -3.13432 -3.07646 0.03982 -0.14898 -2.28238 1.97932 2.97542 0.84202 -1.17947 -0.04684 3.08110 -3.09013 0.03781 -3.12435 0.01934 0.04149 -3.09800 3.13100 -0.01270 0.00238 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000026 0.008741 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.340631e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 4 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 22 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 12 21 21 13 50 17 52 23 28 57 30 10 13 15 20 11 14 31 12 19 32 17 18 16 23 16 33 34 17 35 36 24 37 38 22 25 26 21 39 40 41 42 43 22 27 28 44 45 46 47 48 49 29 51 30 53 54 55 30 56 1.4988 1.4395 1.4663 1.4766 0.9907 1.4776 0.9901 1.2652 1.4462 0.9996 1.2737 1.5602 1.5908 1.5444 1.5508 1.5413 1.5467 1.1086 1.5551 1.5507 1.1061 1.5605 1.5851 1.5758 1.5319 1.57 1.1065 1.1048 1.5515 1.104 1.1111 1.5432 1.1055 1.1096 1.5331 1.5773 1.5186 1.522 1.1045 1.1036 1.1009 1.1023 1.1053 1.5151 1.3622 1.5299 1.108 1.1076 1.1041 1.1032 1.1 1.0988 1.3615 1.0974 1.4844 1.0948 1.1067 1.1115 1.48 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 13 17 28 10 10 10 13 13 15 9 9 9 11 11 14 10 10 10 12 12 19 1 1 1 11 11 17 4 4 4 9 9 16 10 10 10 16 16 33 9 9 9 17 17 35 13 13 13 14 14 24 5 5 5 12 12 15 12 12 12 22 22 25 11 11 11 21 21 39 9 9 9 41 41 42 2 2 2 3 3 19 18 18 21 6 6 13 16 16 16 44 44 45 18 18 18 47 47 48 18 18 29 22 22 30 7 7 7 23 23 54 26 26 30 8 8 27 4 5 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 50 52 57 13 15 20 15 20 20 11 14 31 14 31 31 12 19 32 19 32 32 11 17 18 17 18 18 9 16 23 16 23 23 16 33 34 33 34 34 17 35 36 35 36 36 14 24 37 24 37 37 12 15 38 15 38 38 22 25 26 25 26 26 21 39 40 39 40 40 41 42 43 42 43 43 3 19 22 19 22 22 21 27 27 13 28 28 44 45 46 45 46 46 47 48 49 48 49 49 29 51 51 30 53 53 23 54 55 54 55 55 30 56 56 27 29 29 109.1069 108.2813 107.1215 98.5902 107.5423 113.3895 114.8435 109.965 111.8798 113.1926 104.4914 105.6563 118.6365 106.7053 107.3522 109.9032 109.6408 109.9034 110.3097 107.9314 109.1271 105.0436 100.9613 104.5173 115.7787 112.3925 116.0317 106.0106 112.7783 108.411 103.2716 113.2065 112.9618 104.5433 111.3612 111.9118 110.7397 111.1343 107.214 113.1735 108.644 111.7935 108.3708 107.5877 107.0451 105.7461 113.6703 105.8689 113.6898 109.9386 107.6417 108.2156 112.3172 108.6478 114.0174 106.0006 107.3384 107.226 112.5326 110.7246 108.972 111.9225 105.5267 113.1975 109.1191 110.4712 107.394 108.1116 108.3993 110.7361 112.414 110.8596 108.7133 107.214 106.6822 103.4838 108.7768 110.9198 108.3335 109.6033 115.0614 115.9169 123.1483 120.9092 122.7286 118.5275 118.7376 112.203 112.2641 109.7776 109.0981 106.4299 106.7616 108.2897 112.0739 109.8946 107.5357 109.8515 109.1498 124.3565 115.0032 120.4231 122.3292 121.065 116.5907 111.4371 110.0368 110.5179 109.9511 108.4791 106.2764 121.6078 121.8308 116.5573 121.3368 122.2302 116.4329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 50 50 50 52 52 52 57 57 57 13 13 13 15 15 15 20 20 20 10 10 10 15 15 15 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 13 13 13 15 15 15 9 9 9 14 14 14 31 31 31 9 9 9 11 11 11 31 31 31 10 10 10 19 19 19 32 32 32 10 10 10 12 12 12 32 32 32 1 1 1 11 11 11 18 18 18 1 1 1 11 11 11 17 17 17 4 4 4 9 9 9 23 23 23 4 4 9 9 16 16 10 10 10 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 13 13 13 14 14 14 37 37 37 12 12 25 25 26 26 12 12 12 22 22 22 26 26 26 12 12 22 22 25 25 11 11 11 39 39 39 40 40 40 2 2 3 3 19 19 18 18 21 21 6 6 6 13 13 13 18 18 51 51 22 22 53 53 26 26 56 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 13 13 13 17 17 17 28 28 28 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 9 16 23 12 15 38 23 54 55 11 14 31 11 14 31 11 14 31 4 16 23 4 16 23 4 16 23 17 35 36 17 35 36 17 35 36 41 42 43 41 42 43 41 42 43 12 19 32 12 19 32 12 19 32 16 33 34 16 33 34 16 33 34 1 17 18 1 17 18 1 17 18 21 39 40 21 39 40 21 39 40 5 15 38 5 15 38 5 15 38 22 25 26 22 25 26 22 25 26 14 24 37 14 24 37 14 24 37 6 28 6 28 6 28 13 24 37 13 24 37 13 24 37 5 12 38 5 12 38 5 12 38 44 45 46 44 45 46 44 45 46 21 27 21 27 21 27 47 48 49 47 48 49 47 48 49 29 51 29 51 29 51 2 3 22 2 3 22 2 3 22 18 27 18 27 18 27 30 53 30 53 7 54 55 7 54 55 30 56 30 56 8 29 8 29 8 27 8 -155.0287 -42.7243 83.1294 166.513 39.7674 -78.8213 9.8487 132.0837 -110.85 177.7051 47.2197 -65.8811 -62.7316 166.783 53.6822 61.5008 -68.9846 177.9146 75.2841 -43.5009 -165.9962 -38.6605 -157.4456 80.0591 -165.8977 75.3173 -47.178 56.3551 -64.0582 178.0326 164.9565 44.5432 -73.3661 -68.7869 170.7999 52.8906 -59.1787 62.6407 -178.0535 -168.4639 -46.6446 72.6612 62.6634 -175.5173 -56.2115 56.6165 178.0267 -62.0247 179.5816 -59.0082 60.9404 -59.176 62.2342 -177.8172 -32.7429 86.8805 -153.1304 -159.9418 -40.3185 79.6706 79.1444 -161.2322 -41.2431 65.7095 -44.6834 178.7557 -55.2994 -165.6923 57.7468 -174.4421 75.165 -61.396 -171.2676 -51.7441 67.3335 -50.1023 69.4212 -171.5012 68.3108 -172.1657 -53.0881 162.3385 -71.9081 45.9438 -84.8851 40.8682 158.7201 50.082 175.8354 -66.3127 56.0405 175.8514 -66.3196 -57.3295 62.4814 -179.6896 166.2262 -73.963 43.8661 -89.2248 36.1829 154.1278 24.754 150.1617 -91.8934 147.4125 -87.1798 30.7651 -158.904 22.0206 83.7736 -95.3018 -33.1576 147.7671 4.3483 -121.0474 118.2077 -115.6922 118.9121 -1.8328 125.2534 -0.1423 -120.8872 76.5416 -47.0205 -164.1017 -162.8898 73.5482 -43.5331 -47.4682 -171.0302 71.8886 -67.6942 55.6013 174.1801 53.3632 176.6587 -64.7625 175.3893 -61.3152 57.2636 51.882 -126.2877 -70.1803 111.65 173.4933 -4.6764 -175.4422 -56.9874 64.5603 -56.6482 61.8066 -176.6457 63.7006 -177.8446 -56.2969 124.7109 -60.6437 5.1346 179.7801 -113.2594 61.386 170.4546 -77.7 45.3336 49.9461 161.7915 -75.1749 -66.8275 45.0178 168.0515 -171.9273 6.2866 74.4242 -107.3619 -47.9294 130.2845 1.8696 -179.5954 -176.2117 2.3234 -8.5697 -130.8541 113.3168 170.545 48.2606 -67.5686 -2.7038 176.5285 -177.0753 2.157 -178.9963 1.0634 2.4069 -177.5334 179.3856 -0.6747 0.1148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.22760959999965 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0.07020 0.09583 -0.04378 0.02218 -0.00104 0.02080 -0.01198 0.02162 0.04801 0.01325 -0.00015 0.00991 -0.04904 0.03761 -0.05487 -0.02911 0.02452 0.00314 -0.02515 0.00187 -0.04567 0.01077 0.00164 -0.01177 0.02862 -0.01516 0.00819 -0.01463 0.00422 0.00135 -0.00817 -0.01584 0.00750 -0.01679 0.00494 -0.00067 -0.01467 -0.00472 -0.00636 0.00371 -0.00453 -0.00448 -0.00219 0.01642 0.00287 0.02803 -0.00273 -0.00843 0.00148 -0.02794 0.01297 -0.00933 -0.01806 -0.00971 -0.00425 0.01127 -0.00681 -0.00593 -0.03231 0.02833 -0.00483 -0.04589 -0.04176 -0.06331 -0.01809 0.02582 -0.04807 0.01878 0.00732 -0.00833 -0.01106 0.00368 0.05539 0.03272 0.01570 -0.03055 0.00944 -0.02090 0.01758 -0.00566 0.04263 0.05136 -0.00423 0.05389 -0.02196 0.00053 -0.04808 0.01607 0.00908 0.00302 -0.03047 0.00827 0.00485 -0.01467 0.03990 -0.01704 0.00433 -0.03352 -0.00523 -0.00869 -0.02625 -0.00290 0.00486 0.03252 -0.00893 -0.00581 0.01756 -0.01121 -0.00107 -0.02000 -0.02595 -0.10235 0.04613 0.02290 -0.08581 -0.08240 0.18218 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0.17552 0.67276 0.60487 -0.38978 0.08301 -0.02533 0.20569 -0.07528 0.13472 0.23938 0.06861 -0.12066 0.05840 -0.50282 0.25562 -0.55335 -0.30488 0.23621 0.10068 -0.46820 -0.06578 -0.38801 0.29990 -0.02616 -0.13760 0.42723 -0.07941 0.29642 -0.16151 -0.10629 0.08493 -0.16658 -0.01044 0.05590 -0.25046 0.08509 -0.08649 -0.06410 -0.05205 0.02982 0.13130 0.08525 -0.08589 -0.00835 0.09915 0.01533 0.16170 -0.06330 -0.07399 0.09724 -0.09050 -0.00653 -0.01714 -0.24144 -0.05158 0.03624 0.07020 -0.06090 -0.11730 -0.16161 0.20442 0.00331 -0.07593 -0.01090 -0.18407 -0.07842 0.19078 -0.09759 0.02492 0.15754 0.04871 0.02174 0.01608 0.12761 0.18541 0.29404 -0.13297 0.17103 0.03614 0.08081 -0.16092 -0.06313 0.12947 -0.13351 0.37279 -0.26608 -0.32582 -0.17153 0.10951 -0.17688 0.08372 -0.14710 -0.09775 -0.08511 0.10864 0.01549 -0.06459 0.17632 0.04721 0.11774 -0.18519 0.11005 -0.17195 0.12333 0.24654 0.03944 0.02863 0.07538 0.00117 0.03986 0.05170 -0.12974 -0.09226 0.10817 -0.02676 -0.08576 0.16621 -0.10180 -0.14624 0.07349 -0.01550 0.04625 -0.09119 -0.01596 0.14256 0.05429 -0.20217 0.07031 0.48844 -0.02122 -0.07020 -0.08346 -0.36829 0.02956 -0.38884 -0.41090 0.40010 0.77028 1.47916 -0.22178 -0.75380 -0.48693 0.02107 -0.07769 -0.25624 0.14847 0.24694 -0.32533 0.42058 -0.01918 -0.07365 0.08521 0.12361 -0.23623 0.28535 -0.05506 -0.53614 -0.21236 -0.14887 -0.00988 0.05100 0.03005 -0.23150 -0.14494 0.23924 -0.08776 0.00822 -0.00699 0.03154 -0.02697 0.06400 0.19281 0.05018 -0.22853 -0.04314 -0.03757 0.15182 -0.06378 0.28547 -0.03436 -0.11823 -0.20882 0.02458 -0.14404 0.17430 -0.08872 0.09677 0.17514 -0.08295 0.04408 0.11612 -0.01888 -0.07570 -0.08955 0.09251 0.09042 0.06810 -0.08651 0.04883 0.04895 -0.52687 0.02139 0.19269 0.05278 0.03530 0.03667 -0.01347 0.01472 -0.01626 -0.00370 -0.00823 -0.01241 -0.00101 -0.00823 0.00227 -0.01944 -0.00097 0.00603 0.00266 0.00425 -0.01181 -0.01075 0.00466 -0.02123 0.01704 0.00333 0.01689 -0.01986 0.00947 0.00752 -0.00359 -0.00533 0.00037 0.00100 -0.00739 -0.00085 0.00206 -0.00211 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -4.6920 1.7732 -0.0940 5.0168 -231.6209 -167.3985 -179.1776 8.0004 -26.2074 -5.6866 -38.8886 25.3339 13.5547 8.0004 -26.2074 -5.6866 -25.1318 34.9009 7.9102 20.1393 -46.2704 35.8225 -45.3531 -0.3634 3.7694 -22.0885 -14673.1203 -2685.9129 -1318.9360 78.4878 -1181.1190 161.4282 -1.8448 -41.7573 20.0842 -2629.6101 -2201.0378 -669.0138 -27.4841 46.3884 -62.7465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.22760959999965 AuxInfo=1/0/N:24,25,20,29,26,14,27,19,15,28,16,30,10,11,22,17,23,18,9,21,12,13,2,3,1,7,8,5,6,4/E:(23,24)/CRV:4.3,5.3,7.3,12.3,15.3,17.3,27.1,29.1/rA:57FFFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s11;s4s9;s10;s9;s13s14;s5s12s15;s12;s11;s9;s2s3s19;s18s21;s6s13;s16;s18;s18;s22;s7s23;s26;s8s27s29;s10;s11;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s20;s24;s24;s24;s25;s25;s25;s4;s26;s5;s27;s28;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3215976 0.0929107 0.0833062 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= 327 328 329 331 332 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 140367 LenC2= 23281 LenP2D= 71835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.74D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 331 331 332 332 332 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1527.66682390812 -1527.87381667105 -0.206992762930 -1528.05317068100 -0.179354009953 -1524.38767246541 3.665498215589 -1527.84940948167 -3.461737016254 -1528.19479108434 -0.345381602668 -1528.26699539310 -0.072204308767 -1528.27191426444 -0.004918871341 -1528.27317421407 -0.001259949627 -1528.27340300873 -0.000228794661 -1528.27385290191 -0.000449893176 -1528.27386665144 -0.000013749530 -1528.27385752104 0.000009130397 -1528.27386878998 -0.000011268938 -1528.27386923757 -0.000000447590 -1528.27386925327 -0.000000015702 -1528.27386925511 -0.000000001839 -1528.27386925546 -0.000000000349 -1528.27386925538 0.000000000073 -1528.27386926 19 1.523187750315e+03 -1.033083733665e+04 3.904618718547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84597998e+00 6.97626800e-01 -3.69866326e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 9 9 9 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.003520155 0.002306956 0.056621249 0.033548395 -0.039454770 0.022135246 0.002038838 -0.007103477 -0.065334832 0.024472808 0.021781005 0.027686203 0.017142151 -0.010500544 -0.036480859 -0.035763720 -0.017361009 -0.014261128 -0.027395476 0.020634257 -0.012277736 0.058251302 0.000836427 0.036171666 0.007700851 0.007732341 0.003338661 0.007527666 -0.002241480 -0.001501010 0.000425686 0.000210324 0.001295881 -0.008685546 -0.006272511 -0.059493226 -0.003752240 -0.019681666 -0.023026159 0.006389454 -0.002408683 -0.002807877 -0.000886339 -0.009743635 0.006537492 0.007671624 -0.015388040 -0.006610226 -0.008244422 0.006065830 0.025983792 0.009886669 0.003704878 0.003074316 -0.008358666 0.001130419 0.002452514 0.001189113 -0.004865941 0.002268789 -0.033398018 0.034333559 0.039233854 -0.010230797 0.005063239 -0.005087191 0.023745356 0.012821360 -0.007090300 -0.001908879 0.002108903 0.001459132 -0.002951148 0.004330088 -0.014623338 -0.020391539 -0.001328159 -0.007723535 0.005529424 0.005702094 0.003919827 0.006150121 0.000222494 0.010254665 0.009686557 -0.007226766 0.004538193 -0.038608414 0.001052189 -0.021840563 -0.001298040 0.005147981 0.004689761 -0.000031407 0.002694902 -0.007126333 0.001806448 -0.003062495 -0.006320034 0.000358463 -0.005098683 0.003336781 -0.002098990 -0.002307246 0.005561812 -0.001633669 0.009425114 -0.002748299 -0.007111439 0.005843684 -0.001308049 0.007645422 0.002684498 0.013126462 0.002448331 0.002128949 0.004614712 -0.000793126 -0.004566452 -0.003763888 0.005910670 0.002936590 0.000028107 -0.005130582 -0.005611716 0.000609856 -0.003734778 0.005635455 -0.001413990 0.004021338 0.000847854 0.005352029 -0.009093958 -0.000147828 0.002391143 -0.001190344 -0.004895428 -0.001791004 0.004512319 -0.003043463 0.003001482 -0.002528402 -0.003577938 -0.001827717 -0.004461395 0.003747803 0.002369992 -0.010282185 -0.008079808 0.010222017 -0.007673635 0.003029053 -0.005561152 -0.008600465 0.010906970 -0.003961072 0.003876308 -0.005589634 0.001192415 0.000697549 0.003905018 -0.007110552 0.015784102 -0.000426986 0.003319716 0.005555031 0.005391450 0.003236049 -0.011254531 -0.004377328 0.011066255 0.065334832 0.015048057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1528.33045145488 -1528.33040399628 0.000047458606 -1528.33040433302 -0.000000336745 -1528.33104705807 -0.000642725048 -1528.33105634429 -0.000009286216 -1528.33104634157 0.000010002714 -1528.33105868354 -0.000012341970 -1528.33105910077 -0.000000417228 -1528.33105911447 -0.000000013697 -1528.33105911536 -0.000000000897 -1528.33105911557 -0.000000000203 -1528.33105911564 -0.000000000069 -1528.33105912 12 1.521117070098e+03 -1.024517486991e+04 3.863099620395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.279981 -24.274610 -24.263264 -18.796667 -18.795353 -18.793386 -18.767079 -18.751013 -10.076790 -10.017286 -10.016346 -9.994370 -9.988453 -9.987600 -9.968711 -9.963846 -9.952343 -9.947888 -9.942308 -9.936959 -9.934542 -9.931027 -9.926936 -9.924033 -9.923665 -9.921568 -9.917869 -9.916753 -9.901614 -9.901605 -1.128160 -1.081799 -1.076505 -0.996386 -0.966494 -0.962609 -0.941266 -0.935783 -0.821535 -0.805773 -0.763893 -0.748427 -0.730215 -0.713704 -0.701715 -0.693121 -0.680724 -0.654904 -0.644787 -0.634388 -0.617590 -0.594767 -0.583713 -0.571825 -0.552667 -0.542606 -0.527793 -0.516656 -0.508662 -0.490635 -0.487192 -0.481866 -0.473408 -0.467369 -0.462049 -0.459043 -0.447214 -0.445670 -0.437429 -0.435956 -0.429737 -0.424677 -0.424219 -0.409603 -0.407946 -0.401759 -0.396393 -0.388234 -0.385937 -0.377373 -0.374174 -0.367172 -0.365551 -0.361966 -0.359650 -0.358407 -0.354205 -0.352765 -0.349440 -0.347837 -0.343562 -0.341034 -0.336372 -0.335498 -0.329121 -0.324924 -0.320452 -0.319033 -0.314733 -0.311783 -0.304767 -0.296463 -0.294158 -0.291314 -0.286842 -0.281698 -0.274050 -0.259913 -0.250507 -0.247438 -0.235781 -0.227052 -0.200785 -0.114819 -0.103380 -0.060981 -0.018456 0.005249 0.018227 0.024767 0.036671 0.042818 0.056929 0.060945 0.062085 0.069060 0.072451 0.075621 0.082906 0.088662 0.093578 0.095679 0.101020 0.106579 0.109619 0.110828 0.112577 0.119132 0.125630 0.128730 0.131771 0.133534 0.137785 0.139700 0.144452 0.146174 0.148817 0.153092 0.154946 0.160132 0.164216 0.168688 0.169061 0.173204 0.177216 0.179040 0.184585 0.186831 0.194292 0.196616 0.200910 0.204999 0.206607 0.212859 0.220085 0.227467 0.230946 0.233679 0.236595 0.246984 0.252971 0.255519 0.258185 0.266721 0.275821 0.278978 0.288814 0.289260 0.294071 0.298190 0.300108 0.310815 0.317426 0.325602 0.330003 0.331420 0.333417 0.341108 0.345538 0.350758 0.357915 0.364043 0.366390 0.369999 0.371070 0.378102 0.380717 0.383705 0.387536 0.396713 0.404366 0.408780 0.412976 0.419167 0.428324 0.436902 0.439882 0.445643 0.459371 0.465265 0.468316 0.472834 0.475647 0.484739 0.491619 0.494181 0.504052 0.509813 0.515665 0.517817 0.528324 0.536279 0.541152 0.551234 0.555241 0.559989 0.572469 0.581425 0.594215 0.600509 0.610769 0.618701 0.631815 0.634984 0.651562 0.658857 0.662585 0.679069 0.683894 0.699404 0.712392 0.727055 0.735434 0.748256 0.761798 0.769989 0.772407 0.784724 0.792997 0.803424 0.814041 0.830131 0.840040 0.847004 0.866038 0.875887 0.878436 0.891490 0.897951 0.905863 0.907683 0.921289 0.928443 0.931650 0.941390 0.950806 0.964597 0.968736 0.976123 0.981550 0.986541 0.997655 1.001555 1.014598 1.017905 1.030752 1.038050 1.039574 1.053118 1.060292 1.068074 1.077996 1.088909 1.102783 1.109432 1.118437 1.122790 1.128673 1.137428 1.151741 1.158057 1.177700 1.181722 1.187423 1.196492 1.201609 1.207323 1.229188 1.234436 1.248289 1.253509 1.262469 1.281600 1.297388 1.308954 1.326471 1.345291 1.354275 1.373886 1.398969 1.441486 1.454362 1.482657 1.504522 1.541182 1.627738 1.633968 1.707225 1.710668 1.797366 1.816859 1.954603 2.068436 2.113607 22.319919 22.424757 22.483642 22.508278 22.533604 22.540673 22.549439 22.574311 22.583156 22.600755 22.622230 22.634342 22.647172 22.650890 22.668534 22.681724 22.691160 22.710711 22.728869 22.746240 22.754849 22.767161 41.481069 41.513476 41.529861 41.559955 41.562553 52.992942 53.029855 53.064897 37.166900 37.167478 37.167569 29.116761 29.116903 29.117575 29.118676 29.117327 15.960989 15.959449 15.953261 15.957984 15.956062 15.958362 15.956968 15.956623 15.952726 15.957811 15.955539 15.953796 15.957775 15.954078 15.952488 15.955466 15.955104 15.953488 15.956379 15.956616 15.954975 15.955353 3.447264 3.617343 3.890342 2.524613 2.511069 2.522772 2.613777 2.634316 1.545808 1.455900 1.534536 1.597734 1.575343 1.613888 1.632703 1.574387 1.695742 1.515418 1.556055 1.540034 1.525391 1.622828 1.430734 1.624719 1.527979 1.713033 1.828314 1.748583 1.694517 1.492667 1.748286 1.532372 1.638078 1.714671 1.370855 1.461545 1.398090 1.641655 1.568643 1.738580 1.282452 1.487850 1.236441 1.492812 1.622642 1.371193 1.362380 1.397179 1.808182 1.459781 1.495937 1.343590 1.397261 1.902597 1.571392 1.533045 1.761725 1.713061 1.718522 2.204441 1.943628 1.733749 2.228739 2.066655 2.254852 2.502627 1.997566 2.101393 1.797989 2.362224 1.800192 1.723220 2.173665 1.846811 2.063067 1.868459 2.161591 1.345651 2.112600 1.693131 2.239473 2.256078 2.381627 1.928289 2.061433 1.580081 2.358148 1.551473 2.321844 1.734657 2.365972 1.604341 1.879057 1.601538 1.709191 1.538210 1.442710 1.342458 1.518798 1.383126 1.791679 1.384601 1.280105 1.563746 1.495502 1.668915 1.424668 1.430202 1.613072 1.662067 1.464445 1.413749 1.387266 1.339805 1.560332 1.528714 1.629521 1.387137 1.680150 1.621278 1.420232 1.456161 1.541990 1.600806 1.332066 1.571196 1.628354 1.696757 1.779206 1.461450 1.699654 1.259826 1.591662 1.741732 1.842776 1.668020 1.939312 1.667174 1.860066 1.666631 1.679077 1.653840 1.533952 1.413879 1.885945 1.600569 1.785562 1.855745 1.686502 1.643505 1.659446 1.874321 1.705505 1.896316 1.917946 1.975470 1.893919 1.979810 2.140562 2.004582 2.085751 2.125563 2.422686 2.055804 2.294252 2.135565 2.326083 2.061459 2.424210 2.147929 2.084610 1.957386 2.098031 2.160205 2.229623 1.933276 2.026826 2.105013 2.242214 2.217172 2.060362 2.480937 2.081844 2.171925 2.206628 2.170320 1.913778 2.052520 2.208746 2.122212 2.151681 2.350388 2.094751 2.192586 2.181533 2.245968 1.988671 2.444966 2.307213 2.405649 2.172108 2.227125 2.267241 2.161678 2.255246 2.315638 2.105256 2.270364 2.387368 2.387619 2.217732 2.570589 2.463889 2.447368 2.455377 2.576103 2.562274 2.495694 2.639377 2.613100 2.635107 2.725333 2.888063 2.882298 2.784917 2.852580 2.748153 2.862669 2.836452 2.878732 2.884695 2.919111 2.965851 2.919257 3.060817 2.975903 2.867836 2.900227 3.020467 2.905740 3.022828 3.060436 3.023351 3.057548 2.952209 2.958728 3.041714 2.911504 2.918476 2.921631 2.991583 2.859299 3.011583 2.917391 2.947458 2.848404 2.733444 3.009987 3.180011 2.995688 2.924082 2.996997 3.017818 3.003618 3.166882 2.965550 2.879020 2.974169 3.059349 2.961505 3.060385 3.055157 2.951497 3.092520 2.931939 2.939821 2.953238 3.116779 3.054783 3.142073 3.400980 3.240438 3.280815 3.555105 3.386054 3.537697 4.690901 5.183234 5.175161 5.107030 4.981865 6.378232 6.478913 6.420807 57.414312 57.419231 57.415693 57.412538 57.395900 57.406027 57.396379 57.395966 57.403547 57.392057 57.398328 57.392843 57.397756 57.397660 57.396744 57.400482 57.391727 57.400199 57.397381 57.396073 57.396792 57.414099 105.851158 105.846264 105.841701 105.842474 105.843266 135.433719 135.433037 135.428165 1.521117070098D+03 PT26968.900S Thu May 4 18:03:57 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13091 0.86133 1.01945 0.91888 1.41655 1.41674 1.11237 0.48665 0.48454 0.31759 1.13093 0.86130 1.02369 0.90575 1.34507 1.22921 1.37173 0.43644 0.37768 0.47511 1.13093 0.86132 1.02227 0.91348 1.41839 1.40547 1.12435 0.48540 0.48721 0.30231 1.13224 0.85948 0.93670 0.92429 1.14249 1.32029 1.01392 0.33976 0.49046 0.26558 1.13222 0.85955 0.93525 0.91375 1.26478 1.14232 1.07627 0.43772 0.34059 0.31595 1.13250 0.85913 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0.51674 0.17999 0.51967 0.19286 0.52116 0.23108 0.52056 0.24869 0.51157 0.20504 0.52267 0.24982 0.51736 0.20692 0.52495 0.23658 0.51117 0.21357 0.51456 0.20943 0.51367 0.21089 0.51699 0.23468 0.51728 0.27434 0.51356 0.25130 0.51656 0.25896 0.51370 0.24414 0.51138 0.24450 0.51467 0.23965 0.51117 0.23326 0.49403 0.14728 0.52089 0.22630 0.49511 0.14800 0.51105 0.18899 0.51648 0.24421 0.51935 0.22869 0.51528 0.22061 0.49937 0.15989 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 F F F O O O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.165021 -0.156919 -0.151125 -0.425203 -0.418385 -0.140428 -0.401957 -0.205640 0.377786 -0.117449 -0.305587 0.316197 0.056471 -0.617194 -0.650584 -0.077414 -0.283182 0.071812 -0.583366 -0.840656 0.138673 0.396002 -0.007794 -0.830318 -0.753655 -0.170550 -0.599440 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0.43690 0.43988 0.44564 0.45937 0.46527 0.46832 0.47283 0.47565 0.48474 0.49162 0.49418 0.50405 0.50981 0.51567 0.51782 0.52832 0.53628 0.54115 0.55123 0.55524 0.55999 0.57247 0.58142 0.59422 0.60051 0.61077 0.61870 0.63181 0.63498 0.65156 0.65886 0.66258 0.67907 0.68389 0.69940 0.71239 0.72706 0.73543 0.74826 0.76180 0.76999 0.77241 0.78472 0.79300 0.80342 0.81404 0.83013 0.84004 0.84700 0.86604 0.87589 0.87844 0.89149 0.89795 0.90586 0.90768 0.92129 0.92844 0.93165 0.94139 0.95081 0.96460 0.96874 0.97612 0.98155 0.98654 0.99765 1.00156 1.01460 1.01790 1.03075 1.03805 1.03957 1.05312 1.06029 1.06807 1.07800 1.08891 1.10278 1.10943 1.11844 1.12279 1.12867 1.13743 1.15174 1.15806 1.17770 1.18172 1.18742 1.19649 1.20161 1.20732 1.22919 1.23444 1.24829 1.25351 1.26247 1.28160 1.29739 1.30895 1.32647 1.34529 1.35427 1.37389 1.39897 1.44149 1.45436 1.48266 1.50452 1.54118 1.62774 1.63397 1.70723 1.71067 1.79737 1.81686 1.95460 2.06844 2.11361 22.31992 22.42476 22.48364 22.50828 22.53360 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222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13099 0.86130 1.02250 0.92656 1.40658 1.41088 1.09052 0.50024 0.49737 0.36811 1.13100 0.86127 1.02678 0.91604 1.33216 1.24909 1.33100 0.45170 0.41601 0.46874 1.13102 0.86128 1.02572 0.92392 1.41016 1.37999 1.11527 0.49579 0.49151 0.35754 1.13232 0.85941 0.93927 0.94109 1.24341 1.22923 0.97129 0.44850 0.44808 0.25040 1.13233 0.85946 0.94038 0.92989 1.19506 1.19652 1.05190 0.40970 0.40907 0.33757 1.13255 0.85912 0.97397 0.88476 1.12732 1.19298 1.04338 0.34367 0.40800 0.26331 1.13234 0.85950 0.94689 0.89946 1.15023 1.17403 1.11828 0.38725 0.44126 0.33295 1.13257 0.85911 0.97929 0.86757 1.02807 1.35545 0.96818 0.25427 0.46255 0.32455 1.17440 0.81376 0.71886 0.56661 0.82116 0.87292 0.86564 -0.02001 -0.03823 -0.12642 1.17430 0.81387 0.71534 0.61146 0.85437 0.84857 0.92563 -0.00939 0.01980 0.12367 1.17427 0.81386 0.71508 0.65933 0.87451 0.83940 0.92536 0.09956 0.01989 0.18804 1.17468 0.81354 0.75144 0.59238 0.89718 0.92063 0.60240 -0.07253 0.00084 0.00136 1.17450 0.81363 0.73071 0.61578 0.89032 0.89967 0.70888 0.06515 0.03565 -0.01886 1.17427 0.81413 0.71730 0.68488 0.84564 0.89424 0.92491 0.08119 0.17532 0.29130 1.17425 0.81403 0.71607 0.69794 0.84993 0.88375 0.94390 0.08319 0.13648 0.33480 1.17433 0.81403 0.71877 0.58777 0.88345 0.82059 0.90705 0.05843 0.02391 0.10913 1.17445 0.81385 0.73216 0.68655 0.90766 0.89458 0.73632 0.10371 0.18625 0.00664 1.17431 0.81369 0.71483 0.68533 0.84723 0.87227 0.87904 0.03493 -0.08705 0.04997 1.17421 0.81408 0.72428 0.65635 0.84203 0.91252 0.94311 0.04666 0.17426 0.24474 1.17419 0.81421 0.71748 0.75052 0.94003 0.92658 0.86047 0.23573 0.26710 0.15141 1.17477 0.81348 0.78011 0.51721 0.90290 0.81542 0.63865 0.12651 0.07731 0.04393 1.17439 0.81377 0.75455 0.38324 0.89481 0.87105 0.81043 -0.07867 -0.17648 0.10220 1.17467 0.81355 0.79087 0.41526 0.82088 0.83393 0.78822 0.13908 0.10761 0.07981 1.17423 0.81428 0.72172 0.72685 0.91188 0.91095 0.88954 0.21634 0.25914 0.19150 1.17423 0.81421 0.72280 0.73831 0.94572 0.95874 0.80449 0.22534 0.23375 0.12113 1.17447 0.81385 0.75882 0.51540 0.89269 0.90926 0.77028 0.06875 0.10285 0.15716 1.17441 0.81387 0.75279 0.64035 0.88554 0.93536 0.78725 0.18261 0.18160 0.20492 1.17433 0.81413 0.74162 0.61707 0.84456 0.87064 0.90122 0.13809 0.14326 0.11644 1.17441 0.81397 0.75359 0.57959 0.88840 0.92774 0.79434 0.12259 0.14276 0.20034 1.17458 0.81391 0.79096 0.35635 0.82640 0.92923 0.73410 0.06747 -0.02788 0.14075 0.51239 0.18349 0.51412 0.19966 0.51546 0.23486 0.51578 0.26137 0.50566 0.19801 0.51290 0.26986 0.51283 0.20474 0.51544 0.23205 0.50609 0.22397 0.51006 0.22166 0.51078 0.22303 0.51289 0.24246 0.51154 0.26438 0.50976 0.27354 0.50988 0.26075 0.50895 0.23808 0.50887 0.25130 0.51192 0.24407 0.50624 0.21701 0.48362 0.15954 0.51443 0.21375 0.48492 0.15783 0.50602 0.19870 0.50859 0.23815 0.50521 0.26882 0.50984 0.23321 0.47087 0.16147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 F F F O O O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.215055 -0.183787 -0.192189 -0.463008 -0.461879 -0.229051 -0.442182 -0.231609 0.351313 -0.077623 -0.309302 0.318080 0.084554 -0.603184 -0.634346 -0.097458 -0.242173 0.015453 -0.532239 -0.837704 0.109718 0.450703 0.036140 -0.816432 -0.738720 -0.163521 -0.558704 -0.361370 -0.397736 0.194141 0.304115 0.286222 0.249681 0.222848 0.296324 0.217236 0.282434 0.252508 0.269937 0.268285 0.266190 0.244650 0.224079 0.216699 0.229370 0.252973 0.239827 0.244010 0.276750 0.356842 0.271820 0.357250 0.295280 0.253260 0.225972 0.256946 0.367664 0.00000 -2.47031626e+00 -2.01754863e-01 -3.49100226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2789 -0.5128 -0.8873 6.3620 -231.9329 -173.2067 -179.9198 18.5570 -17.9054 -10.0806 -36.9131 21.8131 15.1000 18.5570 -17.9054 -10.0806 -120.5101 0.3569 15.0917 17.6317 -116.0262 -31.6976 -34.2487 -11.1248 0.9536 -0.3185 -14940.3762 -2817.0709 -1298.5217 357.5277 -553.2598 308.2949 6.6673 3.8297 13.3135 -2840.9615 -2332.5866 -689.4858 -219.0045 79.0444 -19.4776 0 -1528.3310591 8.554E-9 4.484E-5 -27.444,16.2174934,11.2265066,13.7966703,-13.3122609,-7.4946649 C01 [X(C22H27F3O5)] -2.4703163 -0.2017549 -0.3491002 @ -0.000031298 0.000016276 -0.000050027 -0.000057972 0.000096481 -0.000040727 0.000001284 0.000026903 -0.000057733 0.000043466 0.000105189 0.000054290 0.000025458 0.000022745 0.000055633 0.000002258 -0.000022073 -0.000016654 -0.000026747 0.000092695 -0.000072746 0.000024265 -0.000001535 0.000051985 -0.000048790 0.000003014 0.000001502 0.000077357 -0.000017604 -0.000041964 -0.000062983 -0.000077171 0.000030964 0.000030023 -0.000016330 0.000030740 -0.000003160 -0.000004305 0.000017342 0.000004322 -0.000025036 0.000020092 -0.000023363 0.000018567 -0.000006210 -0.000011498 -0.000078659 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0.000001724 -0.000002343 0.000003340 -0.000010998 -0.000011430 -0.000010863 0.000001037 -0.000009735 -0.000003815 0.000014544 0.000009096 -0.000007700 -0.000022251 0.000013045 0.000024708 -0.000033596 0.000012080 0.000017788 -0.000024534 0.000023478 0.000016254 -0.000037075 -0.000016569 0.000020344 -0.000008916 -0.000010507 0.000008840 0.000046864 -0.000017103 -0.000003913 0.000002877 0.000012644 0.000016944 0.000045133 -0.000045348 0.000067382 0.000009205 -0.000055532 -0.000008480 -0.000002509 0.000000742 -0.000000018 0.000011310 -0.000015636 401.22760959999965 AuxInfo=1/0/N:24,25,20,29,26,14,27,19,15,28,16,30,10,11,22,17,23,18,9,21,12,13,2,3,1,7,8,5,6,4/E:(23,24)/CRV:4.3,5.3,7.3,12.3,15.3,17.3,27.1,29.1/rA:57FFFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s11;s4s9;s10;s9;s13s14;s5s12s15;s12;s11;s9;s2s3s19;s18s21;s6s13;s16;s18;s18;s22;s7s23;s26;s8s27s29;s10;s11;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s20;s24;s24;s24;s25;s25;s25;s4;s26;s5;s27;s28;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000037061 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H27F3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 401.22760959999965 0 1 AuxInfo=1/0/N:24,25,20,29,26,14,27,19,15,28,16,30,10,11,22,17,23,18,9,21,12,13,2,3,1,7,8,5,6,4/E:(23,24)/CRV:4.3,5.3,7.3,12.3,15.3,17.3,27.1,29.1/rA:57FFFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s11;s4s9;s10;s9;s13s14;s5s12s15;s12;s11;s9;s2s3s19;s18s21;s6s13;s16;s18;s18;s22;s7s23;s26;s8s27s29;s10;s11;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s20;s24;s24;s24;s25;s25;s25;s4;s26;s5;s27;s28;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26785.inp" -scrdir="/scratch/" chk=000037061-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037061 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 19 19 19 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000656 0.000125 0.055817 0.013166 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.359155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3332.6271775859 354 828 354 113 113 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C22H27F3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.22760959999965 AuxInfo=1/0/N:24,25,20,29,26,14,27,19,15,28,16,30,10,11,22,17,23,18,9,21,12,13,2,3,1,7,8,5,6,4/E:(23,24)/CRV:4.3,5.3,7.3,12.3,15.3,17.3,27.1,29.1/rA:57FFFOOO1OO1CCCCCCCCCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s1s11;s4s9;s10;s9;s13s14;s5s12s15;s12;s11;s9;s2s3s19;s18s21;s6s13;s16;s18;s18;s22;s7s23;s26;s8s27s29;s10;s11;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s20;s24;s24;s24;s25;s25;s25;s4;s26;s5;s27;s28;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3215976 0.0929107 0.0833062 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27495 NPrTT= 140367 LenC2= 23281 LenP2D= 71835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 5.74D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 331 332 333 333 333 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1527.74699384067 -1527.78954263745 -0.042548796776 -1525.26008643489 2.529456202559 -1528.12095016835 -2.860863733465 -1528.08632632282 0.034623845537 -1528.16524779337 -0.078921470551 -1528.30563485541 -0.140387062037 -1528.32876600401 -0.023131148600 -1528.32933345769 -0.000567453689 -1528.32999685026 -0.000663392565 -1528.33003380603 -0.000036955767 -1528.33067940551 -0.000645599486 -1528.32756476080 0.003114644716 -1528.33069734542 -0.003132584621 -1528.33096702904 -0.000269683627 -1528.33096940589 -0.000002376848 -1528.33097173078 -0.000002324885 -1528.33097191486 -0.000000184078 -1528.33097192528 -0.000000010426 -1528.33097192981 -0.000000004524 -1528.33097193003 -0.000000000224 -1528.33097193002 0.000000000007 -1528.33097193 22 1.521117529490e+03 -1.024517544496e+04 3.863099765954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399448 IEndB= 399448 NGot= 939524096 MDV= 939266959 LenX= 939266959 LenY= 939141202 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523168 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.72D-14 1.00D-09 XBig12= 5.00D+02 1.46D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.72D-14 1.00D-09 XBig12= 2.85D+02 3.80D+00. 171 vectors produced by pass 2 Test12= 2.72D-14 1.00D-09 XBig12= 8.59D-01 5.24D-02. 171 vectors produced by pass 3 Test12= 2.72D-14 1.00D-09 XBig12= 7.93D-04 1.93D-03. 115 vectors produced by pass 4 Test12= 2.72D-14 1.00D-09 XBig12= 1.22D-07 2.31D-05. 11 vectors produced by pass 5 Test12= 2.72D-14 1.00D-09 XBig12= 1.52D-11 2.82D-07. 3 vectors produced by pass 6 Test12= 2.72D-14 1.00D-09 XBig12= 6.45D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 813 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.286 -6.355 228.086 -28.886 2.865 200.008 521.399 -9.716 381.917 -117.098 21.269 427.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18185.800S Thu May 4 19:20:12 2017 -24.27998 -24.27461 -24.26327 -18.79666 -18.79535 -18.79338 -18.76708 -18.75102 -10.07679 -10.01728 -10.01634 -9.99436 -9.98845 -9.98762 -9.96871 -9.96384 -9.95234 -9.94788 -9.94229 -9.93695 -9.93454 -9.93101 -9.92694 -9.92402 -9.92368 -9.92156 -9.91787 -9.91675 -9.90161 -9.90161 -1.12816 -1.08181 -1.07651 -0.99638 -0.96649 -0.96261 -0.94127 -0.93578 -0.82153 -0.80577 -0.76389 -0.74843 -0.73022 -0.71370 -0.70171 -0.69312 -0.68072 -0.65490 -0.64479 -0.63439 -0.61759 -0.59477 -0.58371 -0.57182 -0.55266 -0.54261 -0.52779 -0.51665 -0.50866 -0.49063 -0.48719 -0.48187 -0.47341 -0.46737 -0.46205 -0.45904 -0.44721 -0.44567 -0.43743 -0.43596 -0.42974 -0.42468 -0.42422 -0.40960 -0.40795 -0.40176 -0.39639 -0.38823 -0.38594 -0.37737 -0.37417 -0.36717 -0.36555 -0.36197 -0.35965 -0.35840 -0.35421 -0.35277 -0.34944 -0.34784 -0.34356 -0.34104 -0.33637 -0.33550 -0.32912 -0.32493 -0.32045 -0.31904 -0.31473 -0.31178 -0.30477 -0.29646 -0.29416 -0.29131 -0.28684 -0.28170 -0.27405 -0.25992 -0.25051 -0.24744 -0.23578 -0.22705 -0.20079 -0.11482 -0.10337 -0.06098 -0.01846 0.00525 0.01822 0.02477 0.03668 0.04282 0.05694 0.06094 0.06209 0.06907 0.07246 0.07563 0.08290 0.08867 0.09358 0.09568 0.10102 0.10658 0.10962 0.11083 0.11258 0.11913 0.12563 0.12874 0.13177 0.13354 0.13778 0.13970 0.14445 0.14618 0.14882 0.15310 0.15495 0.16014 0.16423 0.16869 0.16906 0.17320 0.17722 0.17904 0.18458 0.18683 0.19429 0.19662 0.20092 0.20500 0.20662 0.21286 0.22009 0.22747 0.23095 0.23368 0.23659 0.24699 0.25298 0.25553 0.25819 0.26671 0.27582 0.27899 0.28882 0.28926 0.29407 0.29818 0.30010 0.31082 0.31742 0.32562 0.33001 0.33142 0.33342 0.34111 0.34554 0.35077 0.35792 0.36405 0.36639 0.37001 0.37108 0.37811 0.38073 0.38371 0.38754 0.39672 0.40437 0.40878 0.41297 0.41918 0.42832 0.43691 0.43989 0.44565 0.45938 0.46526 0.46831 0.47283 0.47566 0.48473 0.49162 0.49419 0.50404 0.50983 0.51567 0.51782 0.52834 0.53629 0.54119 0.55122 0.55526 0.56001 0.57248 0.58144 0.59423 0.60052 0.61077 0.61872 0.63182 0.63500 0.65154 0.65888 0.66258 0.67909 0.68387 0.69943 0.71239 0.72704 0.73545 0.74826 0.76181 0.77001 0.77240 0.78473 0.79300 0.80344 0.81406 0.83014 0.84004 0.84700 0.86606 0.87589 0.87843 0.89150 0.89796 0.90586 0.90768 0.92130 0.92844 0.93167 0.94139 0.95081 0.96460 0.96873 0.97612 0.98154 0.98655 0.99766 1.00155 1.01460 1.01790 1.03076 1.03805 1.03957 1.05311 1.06030 1.06807 1.07801 1.08891 1.10279 1.10943 1.11844 1.12278 1.12867 1.13744 1.15173 1.15806 1.17770 1.18173 1.18743 1.19649 1.20161 1.20732 1.22919 1.23443 1.24829 1.25352 1.26248 1.28160 1.29739 1.30896 1.32647 1.34530 1.35428 1.37388 1.39897 1.44148 1.45436 1.48266 1.50451 1.54118 1.62774 1.63397 1.70722 1.71067 1.79738 1.81687 1.95458 2.06843 2.11361 22.31992 22.42476 22.48365 22.50828 22.53361 22.54067 22.54944 22.57431 22.58315 22.60075 22.62223 22.63435 22.64718 22.65089 22.66854 22.68173 22.69115 22.71072 22.72887 22.74625 22.75485 22.76716 41.48107 41.51348 41.52986 41.55995 41.56256 52.99294 53.02985 53.06489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 F F F O O O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.215082 -0.183794 -0.192165 -0.463018 -0.461874 -0.229071 -0.442159 -0.231593 0.351181 -0.076783 -0.309561 0.318307 0.084675 -0.603349 -0.634664 -0.097660 -0.242164 0.015408 -0.532112 -0.837675 0.109740 0.450515 0.036201 -0.816399 -0.738780 -0.163384 -0.558534 -0.361454 -0.397697 0.194071 0.303883 0.286124 0.249715 0.222886 0.296434 0.217320 0.282448 0.252492 0.269851 0.268250 0.266163 0.244626 0.224083 0.216706 0.229366 0.252980 0.239833 0.244037 0.276732 0.356828 0.271755 0.357248 0.295252 0.253287 0.225971 0.256931 0.367671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.215082 -0.183794 -0.192165 -0.106190 -0.104626 -0.229071 -0.074488 -0.231593 0.351181 0.227100 -0.023437 0.318307 0.084675 -0.130749 -0.120910 0.184787 0.010328 0.015408 0.005989 -0.102804 0.109740 0.450515 0.036201 -0.117346 0.021823 0.108371 -0.263282 0.117804 -0.140766 0.194071 0.00000 -2.45854297e+00 2.43298831e-01 4.00134435e-01 3.15286035e+02 -6.35502077e+00 2.28086380e+02 -2.88859658e+01 2.86534506e+00 2.00008307e+02 -10.7526 -4.0575 -0.0013 -0.0011 -0.0009 6.6538 28.4869 34.2771 44.6957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3345 34.1696 44.6751 57.0271 61.4148 84.6027 98.5729 109.8632 127.1065 144.4918 154.9085 164.3851 188.7098 195.0055 199.6938 209.7070 220.7081 232.4721 235.4340 236.6287 251.0587 259.8318 265.3744 272.5489 277.5129 287.3150 290.2192 303.0565 307.5673 317.8510 329.6402 330.5739 339.3831 374.7574 384.9228 387.5356 396.6441 406.4459 415.4508 427.9555 446.5466 462.6298 481.3568 485.1829 503.0327 513.8220 525.8476 527.3648 560.1649 578.1783 590.7724 616.8520 650.5659 656.6730 677.4501 691.0056 698.2657 747.4098 764.5947 773.7949 798.9769 822.4612 835.4047 843.3560 861.3159 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