Gaussian 09 GINC-KIMIK2065 CBGUSER 000227102 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.24369999999976 0 1 AuxInfo=1/0/N:25,27,18,22,12,11,23,17,19,13,16,14,24,26,9,20,7,21,8,15,6,5,10,3,4,1,2/CRV:7.3,13.3,14.3,18.3,20.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCC3CCCCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s7;s9s11;s5;s10;s1s6s14;s9;s8;s5;s13;s2s16s19;s10;s10;s17s21;s3s21;s24;s2s4;s26;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;s22;s23;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11435.inp" -scrdir="/scratch/" chk=000227102.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 24 25 25 25 26 27 27 27 15 20 26 24 26 6 9 13 18 7 15 28 8 11 29 10 17 30 12 16 31 14 21 22 12 32 33 34 35 19 36 37 15 38 39 20 40 41 23 42 43 44 45 46 20 47 48 49 23 24 50 51 52 53 25 54 55 56 27 57 58 59 1.2299 1.4237 1.3665 1.2396 1.2237 1.5713 1.5678 1.5575 1.5496 1.5654 1.5507 1.1018 1.5314 1.5327 1.095 1.5491 1.5296 1.1065 1.5326 1.534 1.1017 1.528 1.5047 1.5471 1.5256 1.0963 1.0976 1.097 1.0959 1.5308 1.0981 1.094 1.5289 1.0961 1.096 1.5264 1.0981 1.0967 1.5054 1.0939 1.094 1.0942 1.0935 1.0929 1.5249 1.0971 1.0959 1.0985 1.3419 1.4525 1.0966 1.0945 1.0959 1.0803 1.5138 1.0936 1.0927 1.0944 1.4987 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 20 6 6 6 9 9 13 5 5 5 7 7 15 6 6 6 8 8 11 7 7 7 10 10 17 5 5 5 12 12 16 8 8 8 14 14 21 7 7 7 12 12 32 9 9 9 11 11 34 5 5 5 19 19 36 10 10 10 15 15 38 1 1 6 9 9 9 20 20 40 8 8 8 23 23 42 5 5 5 44 44 45 13 13 13 20 20 47 2 2 2 16 16 19 10 10 23 10 10 10 50 50 51 17 17 21 3 3 21 24 24 24 54 54 55 2 2 4 26 26 26 57 57 58 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 26 9 13 18 13 18 18 7 15 28 15 28 28 8 11 29 11 29 29 10 17 30 17 30 30 12 16 31 16 31 31 14 21 22 21 22 22 12 32 33 32 33 33 11 34 35 34 35 35 19 36 37 36 37 37 15 38 39 38 39 39 6 14 14 20 40 41 40 41 41 23 42 43 42 43 43 44 45 46 45 46 46 20 47 48 47 48 48 16 19 49 19 49 49 23 24 24 50 51 52 51 52 52 21 53 53 21 25 25 54 55 56 55 56 56 4 27 27 57 58 59 58 59 59 115.7273 107.2022 111.1134 110.6816 106.8774 111.7353 109.169 111.9412 116.4815 106.3783 110.3748 107.3186 103.5221 108.1549 111.4215 109.8454 111.6046 108.5539 107.2201 112.0427 120.5518 105.6965 104.7556 108.2049 104.9095 112.8489 112.9694 107.146 111.1359 106.1579 106.0175 106.9893 97.983 115.1653 118.8814 109.952 107.7089 112.0722 110.138 109.8212 108.8241 109.1385 106.6915 110.9378 109.8218 110.882 108.6097 110.0977 106.3625 113.6976 109.3371 111.2063 108.449 107.5028 106.3512 109.1128 112.2437 111.0404 108.1455 108.7936 107.4035 123.5339 119.456 116.8944 111.04 110.1253 111.3965 108.6664 110.4496 104.9611 99.5257 111.3362 113.4589 111.3514 111.3411 109.5446 111.5011 112.3864 112.6693 106.3821 107.0689 106.4237 112.4938 110.3624 107.8192 109.9501 110.9959 104.9355 108.6578 109.6905 108.5893 112.0979 108.1082 109.6194 111.7824 125.3135 122.8282 110.8261 112.5676 112.2934 106.6264 107.1988 106.9922 110.8952 122.8681 126.2365 121.1225 120.3947 118.4815 110.8258 109.7544 109.0445 110.4121 107.4967 109.2558 126.1341 109.818 124.0479 109.7785 109.8191 109.373 110.6626 108.5664 108.6088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 26 26 26 20 20 9 9 9 13 13 13 18 18 18 6 6 6 13 13 13 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 9 9 9 13 13 13 5 5 5 15 15 15 28 28 28 5 5 7 7 28 28 6 6 6 11 11 11 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 17 17 17 30 30 30 7 7 7 10 10 10 30 30 30 5 5 5 16 16 16 31 31 31 5 5 5 12 12 12 31 31 31 8 8 8 21 21 21 22 22 22 8 8 14 14 22 22 8 8 8 14 14 14 21 21 21 7 7 7 32 32 32 33 33 33 5 5 5 36 36 36 37 37 37 10 10 38 38 39 39 9 9 9 40 40 40 41 41 41 8 8 42 42 43 43 13 13 13 47 47 47 48 48 48 10 10 24 24 10 10 23 23 3 3 3 21 21 21 2 2 2 4 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 26 20 20 20 26 26 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 16 19 49 4 27 7 15 28 7 15 28 7 15 28 12 16 31 12 16 31 12 16 31 19 36 37 19 36 37 19 36 37 44 45 46 44 45 46 44 45 46 8 11 29 8 11 29 8 11 29 1 14 1 14 1 14 10 17 30 10 17 30 10 17 30 12 32 33 12 32 33 12 32 33 14 21 22 14 21 22 14 21 22 23 42 43 23 42 43 23 42 43 11 34 35 11 34 35 11 34 35 20 40 41 20 40 41 20 40 41 15 38 39 15 38 39 15 38 39 23 24 23 24 23 24 50 51 52 50 51 52 50 51 52 9 34 35 9 34 35 9 34 35 20 47 48 20 47 48 20 47 48 1 6 1 6 1 6 2 19 49 2 19 49 2 19 49 21 53 21 53 21 53 2 16 49 2 16 49 2 16 49 17 53 17 53 3 25 3 25 54 55 56 54 55 56 57 58 59 57 58 59 -178.3454 58.797 -60.9793 30.0103 -150.0184 -55.4617 176.2202 61.4681 -171.9066 59.7753 -54.9768 66.6272 -61.6909 -176.443 57.3663 -175.5074 -59.1228 176.5745 -56.2992 60.0854 -64.0621 63.0642 179.4489 170.8868 49.535 -67.6061 54.2426 -67.1091 175.7498 -66.7663 171.882 54.7408 64.0479 -176.6048 -56.378 -176.5585 -57.2113 63.0155 -58.5581 60.7892 -178.984 178.3664 55.3491 -63.316 -50.1487 -173.1661 68.1689 62.0042 -61.0132 -179.6783 -6.3554 177.5847 -135.4303 48.5098 109.9924 -66.0675 62.2342 -173.8432 -55.4044 -174.8598 -50.9372 67.5017 -56.904 67.0186 -174.5425 -53.9215 -175.2235 67.5596 -174.9438 63.7543 -53.4626 66.3028 -54.9992 -172.2161 -66.919 169.5198 55.6126 160.7241 37.1629 -76.7443 49.2114 -74.3498 171.743 -163.0933 79.3977 -44.729 -35.7834 -153.2924 82.5809 78.0734 -39.4355 -163.5623 -57.9781 -178.0519 64.6886 173.9314 53.8575 -63.4019 59.0965 -60.9773 -178.2368 57.4648 177.8744 -66.0926 -174.5097 -54.1001 61.9329 -59.5875 60.8222 176.8551 58.2944 -61.5618 178.2026 167.8288 47.9726 -72.2629 -67.4338 172.71 52.4745 -25.3034 157.8018 -139.7799 43.3253 94.4013 -82.4934 173.522 -67.1635 53.6626 -65.547 53.7676 174.5937 65.3967 -175.2888 -54.4627 54.9534 175.7464 -68.1664 177.0086 -62.1984 53.8888 -66.9191 53.8739 169.9611 -53.8629 69.3397 -176.5771 67.9829 -168.8145 -54.7313 -177.4104 -54.2078 59.8754 130.8303 -52.9413 -106.8145 69.4139 9.5452 -174.2264 -174.8577 -53.4639 67.4699 63.8723 -174.7339 -53.8001 -50.7601 70.6338 -168.4325 20.5819 -159.5731 138.0795 -42.0755 -99.3476 80.4973 172.6487 51.8502 -68.2068 49.2159 -71.5826 168.3604 -66.4417 172.7599 52.7029 3.3726 -176.466 -179.6428 0.5187 26.9624 -153.4443 -149.6057 29.9877 -142.751 95.0349 -24.6129 37.6526 -84.5616 155.7907 60.8898 -60.9937 179.9099 -119.1382 118.9783 -0.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128934 LenC2= 21206 LenP2D= 65469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.68D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00067 0.00235 0.00240 0.00414 0.00535 0.00544 0.00567 0.00623 0.00651 0.00734 0.00870 0.01044 0.01091 0.01297 0.01417 0.01663 0.01742 0.01914 0.02065 0.02167 0.02597 0.02739 0.02942 0.03329 0.03489 0.03606 0.03808 0.03928 0.04203 0.04206 0.04305 0.04387 0.04421 0.04547 0.04671 0.04760 0.04836 0.04875 0.04958 0.04970 0.05082 0.05238 0.05266 0.05284 0.05388 0.05442 0.05537 0.05592 0.05609 0.05652 0.05690 0.05952 0.06032 0.06060 0.06134 0.06353 0.06818 0.07040 0.07072 0.07212 0.07426 0.07504 0.07818 0.07961 0.07984 0.08062 0.08072 0.08273 0.08296 0.08466 0.08572 0.08723 0.09094 0.09213 0.10747 0.11434 0.12643 0.12984 0.13288 0.14308 0.14605 0.15622 0.15877 0.15920 0.15981 0.15998 0.16004 0.16008 0.16011 0.16038 0.16080 0.16148 0.16178 0.16210 0.16674 0.16749 0.17327 0.18388 0.19478 0.19724 0.20225 0.21346 0.21690 0.22482 0.23739 0.23998 0.24804 0.24984 0.25144 0.26171 0.26314 0.26905 0.27033 0.27457 0.27654 0.27747 0.27909 0.28200 0.28344 0.28536 0.28790 0.28964 0.29183 0.29533 0.29640 0.29717 0.29957 0.30996 0.31897 0.32781 0.33000 0.33422 0.33473 0.33680 0.33726 0.33874 0.33918 0.33945 0.33986 0.34029 0.34043 0.34055 0.34080 0.34105 0.34130 0.34139 0.34159 0.34221 0.34264 0.34269 0.34326 0.34338 0.34355 0.34379 0.34408 0.34441 0.34475 0.34555 0.34620 0.34715 0.34894 0.35957 0.36443 0.37692 0.40610 0.51995 0.53415 0.86059 0.89691 0.93109 RFO step: Lambda=-3.06962572D-09. 1 2 3 0.00274244 0.00002128 0.00000000 0.00002064 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 2.38330 2.84254 2.64126 2.40063 2.36869 2.96934 2.97808 2.95630 2.93677 2.98797 2.93390 2.11302 2.90473 2.92255 2.09480 2.95884 2.93547 2.10637 2.91819 2.92773 2.10949 2.93214 2.91178 2.94703 2.91655 2.09361 2.10050 2.09400 2.09447 2.92643 2.10076 2.08281 2.90786 2.09604 2.08079 2.89650 2.09208 2.09064 2.87827 2.08812 2.10076 2.08329 2.08479 2.08727 2.90392 2.09081 2.08865 2.09364 2.59423 2.80710 2.08611 2.08730 2.08835 2.07060 2.88687 2.08847 2.09038 2.08016 2.86190 2.08931 2.08089 2.07957 2.04118 1.86493 1.91713 1.93235 1.86576 1.95963 1.92203 1.97767 2.02499 1.86023 1.93761 1.82510 1.81706 1.88314 1.92862 1.90006 1.95604 1.90963 1.88576 1.97284 2.12149 1.86059 1.81601 1.84139 1.82927 1.97092 1.95926 1.84497 1.95599 1.85981 1.86292 1.87359 1.74874 1.98891 2.07745 1.90251 1.87294 1.96072 1.90953 1.90049 1.92339 1.90358 1.86343 1.93423 1.91007 1.92259 1.91567 1.92216 1.85757 1.97850 1.89549 1.91275 1.90041 1.90692 1.86639 1.89099 1.91354 1.95599 1.90950 1.90059 1.89287 2.15038 2.09117 2.04162 1.92522 1.91435 1.93439 1.91241 1.91161 1.86486 1.75845 1.98300 1.96265 1.97057 1.92780 1.86275 1.91404 1.94874 1.95943 1.88400 1.88637 1.86846 1.93631 1.92504 1.91308 1.90168 1.91370 1.87291 1.86131 1.91572 1.87460 1.96106 1.93516 1.91336 1.91356 2.16365 2.19838 1.90445 1.95678 1.94670 1.87216 1.88977 1.89139 1.95171 2.14684 2.18401 2.10247 2.10595 2.07476 1.94061 1.93317 1.90306 1.87670 1.91001 1.89972 2.15663 1.92925 2.19718 1.90735 1.93725 1.91507 1.88217 1.89039 1.93059 -2.66638 1.48819 -0.59091 0.04161 -3.08427 -0.96965 3.04174 1.02816 -2.98742 1.02397 -0.98962 1.16927 -1.10252 -3.11611 1.00047 -3.05093 -1.02638 3.05234 -0.99906 1.02549 -1.12129 1.11049 3.13504 2.99147 0.87686 -1.15631 0.97422 -1.14038 3.10963 -1.15908 3.00950 0.97633 1.11949 -3.07628 -0.97777 -3.08094 -0.99353 1.10498 -1.00412 1.08329 -3.10139 3.10220 0.95818 -1.11016 -0.86604 -3.01006 1.20478 1.08345 -1.06057 -3.12891 0.02540 -3.12258 -2.26536 0.86984 2.06321 -1.08477 1.05396 -3.05112 -0.96121 -3.10208 -0.92396 1.16594 -1.01075 1.16737 -3.02592 -0.92534 -3.06733 1.18520 -3.02626 1.11493 -0.91572 1.15170 -0.99029 -3.02095 -1.14691 2.95566 0.96158 2.80045 0.61983 -1.37425 0.87970 -1.30092 2.98818 -2.83603 1.33488 -0.78345 -0.58752 -2.69980 1.46506 1.34211 -0.77017 -2.88850 -1.01643 -3.13150 1.11516 3.03326 0.91819 -1.11834 1.00156 -1.11351 3.13315 1.01717 3.12521 -1.10299 -3.02634 -0.91831 1.13668 -0.99652 1.11151 -3.11669 1.00945 -1.07344 3.10686 2.97596 0.89307 -1.20982 -1.15275 3.04755 0.94466 -0.42743 2.83953 -2.46087 0.80609 1.65338 -1.36285 3.00003 -1.21176 0.91301 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0.00005 0.00005 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00005 0.00003 0.00003 0.00004 0.00005 0.00005 0.00005 0.00002 0.00001 0.00002 0.00004 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00004 0.00003 0.00003 0.00005 0.00003 0.00004 0.00005 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00005 0.00002 0.00004 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00004 0.00004 -0.00002 0.00006 0.00002 -0.00005 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00008 0.00000 -0.00001 -0.00008 -0.00002 -0.00002 -0.00004 -0.00004 0.00017 0.00016 0.00019 0.00018 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 0.01578 0.01502 0.01441 0.01625 0.01549 0.01488 2.38330 2.84263 2.64122 2.40063 2.36873 2.96934 2.97807 2.95632 2.93676 2.98798 2.93389 2.11302 2.90473 2.92255 2.09480 2.95885 2.93547 2.10637 2.91819 2.92774 2.10949 2.93215 2.91177 2.94703 2.91655 2.09361 2.10050 2.09400 2.09447 2.92643 2.10076 2.08281 2.90786 2.09604 2.08079 2.89649 2.09207 2.09065 2.87828 2.08812 2.10076 2.08328 2.08479 2.08727 2.90390 2.09081 2.08866 2.09363 2.59424 2.80710 2.08611 2.08729 2.08835 2.07060 2.88687 2.08846 2.09038 2.08016 2.86190 2.08938 2.08071 2.07969 2.04110 1.86493 1.91712 1.93235 1.86577 1.95962 1.92204 1.97768 2.02498 1.86023 1.93760 1.82510 1.81708 1.88313 1.92862 1.90006 1.95604 1.90963 1.88577 1.97282 2.12151 1.86059 1.81601 1.84139 1.82927 1.97093 1.95925 1.84496 1.95599 1.85981 1.86291 1.87359 1.74875 1.98891 2.07743 1.90252 1.87296 1.96073 1.90953 1.90048 1.92339 1.90357 1.86343 1.93423 1.91007 1.92260 1.91566 1.92217 1.85757 1.97851 1.89548 1.91276 1.90041 1.90691 1.86640 1.89098 1.91354 1.95598 1.90951 1.90059 1.89289 2.15038 2.09117 2.04162 1.92519 1.91435 1.93439 1.91242 1.91164 1.86487 1.75845 1.98300 1.96265 1.97056 1.92780 1.86275 1.91404 1.94874 1.95943 1.88401 1.88636 1.86846 1.93630 1.92503 1.91307 1.90169 1.91371 1.87291 1.86135 1.91563 1.87456 1.96108 1.93519 1.91340 1.91356 2.16364 2.19838 1.90445 1.95678 1.94670 1.87216 1.88976 1.89138 1.95171 2.14684 2.18401 2.10246 2.10595 2.07477 1.94061 1.93317 1.90306 1.87670 1.91003 1.89971 2.15662 1.92952 2.19692 1.90699 1.93770 1.91503 1.88276 1.88947 1.93086 -2.66589 1.48868 -0.59039 0.04188 -3.08353 -0.96964 3.04177 1.02817 -2.98741 1.02399 -0.98960 1.16928 -1.10250 -3.11610 1.00047 -3.05092 -1.02638 3.05233 -0.99907 1.02547 -1.12130 1.11049 3.13503 2.99143 0.87682 -1.15635 0.97418 -1.14042 3.10960 -1.15912 3.00946 0.97629 1.11954 -3.07623 -0.97772 -3.08089 -0.99348 1.10503 -1.00406 1.08335 -3.10132 3.10216 0.95816 -1.11020 -0.86609 -3.01009 1.20473 1.08341 -1.06059 -3.12895 0.02543 -3.12255 -2.26533 0.86987 2.06324 -1.08474 1.05400 -3.05108 -0.96117 -3.10205 -0.92393 1.16598 -1.01070 1.16741 -3.02586 -0.92532 -3.06732 1.18522 -3.02622 1.11497 -0.91569 1.15173 -0.99027 -3.02092 -1.14693 2.95566 0.96156 2.80042 0.61982 -1.37428 0.87967 -1.30093 2.98816 -2.83602 1.33488 -0.78345 -0.58752 -2.69980 1.46505 1.34210 -0.77017 -2.88851 -1.01643 -3.13149 1.11517 3.03326 0.91821 -1.11832 1.00157 -1.11349 3.13317 1.01721 3.12523 -1.10296 -3.02629 -0.91827 1.13672 -0.99647 1.11155 -3.11664 1.00945 -1.07344 3.10685 2.97595 0.89306 -1.20984 -1.15275 3.04755 0.94466 -0.42741 2.83957 -2.46084 0.80614 1.65340 -1.36281 3.00006 -1.21173 0.91303 -1.19086 0.88053 3.00530 1.08087 -3.13092 -1.00615 0.96133 3.07308 -1.17053 3.09549 -1.07593 0.96364 -1.14743 0.96433 3.00390 -0.96438 1.14443 -3.08032 1.14745 -3.02693 -0.96849 -3.10303 -0.99423 1.06421 2.19422 -0.94122 -2.00355 1.14421 0.06258 -3.07285 -3.06735 -0.96771 1.18031 1.10666 -3.07689 -0.92887 -0.93372 1.16592 -2.96925 0.33708 -2.84084 2.45816 -0.71976 -1.74089 1.36437 3.00670 0.93876 -1.22144 0.88415 -1.18379 2.93920 -1.16092 3.05432 0.89412 0.06088 -3.04345 3.07399 -0.03034 0.04628 -3.09824 -2.94928 0.18939 -2.17751 2.02005 -0.07002 0.96701 -1.11861 3.07450 1.50148 -0.57294 -2.71270 -1.62347 2.58529 0.44553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.027035 0.002742 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.811845e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 24 25 25 25 26 27 27 27 15 20 26 24 26 6 9 13 18 7 15 28 8 11 29 10 17 30 12 16 31 14 21 22 12 32 33 34 35 19 36 37 15 38 39 20 40 41 23 42 43 44 45 46 20 47 48 49 23 24 50 51 52 53 25 54 55 56 27 57 58 59 1.2612 1.5042 1.3977 1.2704 1.2535 1.5713 1.5759 1.5644 1.5541 1.5812 1.5526 1.1182 1.5371 1.5465 1.1085 1.5658 1.5534 1.1146 1.5442 1.5493 1.1163 1.5516 1.5408 1.5595 1.5434 1.1079 1.1115 1.1081 1.1083 1.5486 1.1117 1.1022 1.5388 1.1092 1.1011 1.5328 1.1071 1.1063 1.5231 1.105 1.1117 1.1024 1.1032 1.1045 1.5367 1.1064 1.1053 1.1079 1.3728 1.4855 1.1039 1.1045 1.1051 1.0957 1.5277 1.1052 1.1062 1.1008 1.5145 1.1056 1.1012 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 20 6 6 6 9 9 13 5 5 5 7 7 15 6 6 6 8 8 11 7 7 7 10 10 17 5 5 5 12 12 16 8 8 8 14 14 21 7 7 7 12 12 32 9 9 9 11 11 34 5 5 5 19 19 36 10 10 10 15 15 38 1 1 6 9 9 9 20 20 40 8 8 8 23 23 42 5 5 5 44 44 45 13 13 13 20 20 47 2 2 2 16 16 19 10 10 23 10 10 10 50 50 51 17 17 21 3 3 21 24 24 24 54 54 55 2 2 4 26 26 26 57 57 58 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 26 9 13 18 13 18 18 7 15 28 15 28 28 8 11 29 11 29 29 10 17 30 17 30 30 12 16 31 16 31 31 14 21 22 21 22 22 12 32 33 32 33 33 11 34 35 34 35 35 19 36 37 36 37 37 15 38 39 38 39 39 6 14 14 20 40 41 40 41 41 23 42 43 42 43 43 44 45 46 45 46 46 20 47 48 47 48 48 16 19 49 19 49 49 23 24 24 50 51 52 51 52 52 21 53 53 21 25 25 54 55 56 55 56 56 4 27 27 57 58 59 58 59 59 116.9508 106.8524 109.8436 110.7153 106.9002 112.2783 110.1242 113.3122 116.0233 106.5835 111.0171 104.5706 104.1102 107.896 110.5018 108.8652 112.0728 109.4137 108.0461 113.0352 121.5525 106.6038 104.0498 105.504 104.8094 112.9255 112.2572 105.7088 112.0698 106.5592 106.7373 107.3489 100.1956 113.9563 119.0292 109.0057 107.3118 112.3408 109.408 108.89 110.2021 109.067 106.7669 110.8234 109.4392 110.1563 109.7597 110.1317 106.431 113.3597 108.6037 109.5927 108.8856 109.2583 106.9365 108.3455 109.638 112.07 109.4064 108.8956 108.4537 123.2079 119.8149 116.9762 110.3069 109.6844 110.8323 109.5732 109.5275 106.8487 100.752 113.6176 112.4517 112.9051 110.4548 106.7276 109.6665 111.6548 112.2673 107.9453 108.0809 107.0551 110.9421 110.2964 109.6113 108.9583 109.6471 107.3099 106.645 109.7626 107.4066 112.3606 110.8766 109.6276 109.6389 123.9681 125.9578 109.1172 112.1152 111.5376 107.2668 108.2757 108.3687 111.8249 123.0046 125.1345 120.4626 120.6621 118.8751 111.1888 110.7626 109.0371 107.5269 109.4358 108.8459 123.566 110.5378 125.8894 109.2832 110.9964 109.7257 107.8406 108.3115 110.6149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 26 26 26 20 20 9 9 9 13 13 13 18 18 18 6 6 6 13 13 13 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 9 9 9 13 13 13 5 5 5 15 15 15 28 28 28 5 5 7 7 28 28 6 6 6 11 11 11 29 29 29 6 6 6 8 8 8 29 29 29 7 7 7 17 17 17 30 30 30 7 7 7 10 10 10 30 30 30 5 5 5 16 16 16 31 31 31 5 5 5 12 12 12 31 31 31 8 8 8 21 21 21 22 22 22 8 8 14 14 22 22 8 8 8 14 14 14 21 21 21 7 7 7 32 32 32 33 33 33 5 5 5 36 36 36 37 37 37 10 10 38 38 39 39 9 9 9 40 40 40 41 41 41 8 8 42 42 43 43 13 13 13 47 47 47 48 48 48 10 10 24 24 10 10 23 23 3 3 3 21 21 21 2 2 2 4 4 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 26 26 26 20 20 20 26 26 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 16 19 49 4 27 7 15 28 7 15 28 7 15 28 12 16 31 12 16 31 12 16 31 19 36 37 19 36 37 19 36 37 44 45 46 44 45 46 44 45 46 8 11 29 8 11 29 8 11 29 1 14 1 14 1 14 10 17 30 10 17 30 10 17 30 12 32 33 12 32 33 12 32 33 14 21 22 14 21 22 14 21 22 23 42 43 23 42 43 23 42 43 11 34 35 11 34 35 11 34 35 20 40 41 20 40 41 20 40 41 15 38 39 15 38 39 15 38 39 23 24 23 24 23 24 50 51 52 50 51 52 50 51 52 9 34 35 9 34 35 9 34 35 20 47 48 20 47 48 20 47 48 1 6 1 6 1 6 2 19 49 2 19 49 2 19 49 21 53 21 53 21 53 2 16 49 2 16 49 2 16 49 17 53 17 53 3 25 3 25 54 55 56 54 55 56 57 58 59 57 58 -152.7724 85.2669 -33.8567 2.384 -176.7157 -55.5568 174.2791 58.9092 -171.1667 58.6692 -56.7008 66.9943 -63.1698 -178.5397 57.3229 -174.8054 -58.807 174.8864 -57.242 58.7564 -64.2453 63.6264 179.6248 171.3986 50.2406 -66.2516 55.8189 -65.3391 178.1687 -66.4105 172.4315 55.9393 64.1422 -176.2581 -56.0222 -176.525 -56.9253 63.3106 -57.5319 62.0678 -177.6963 177.7427 54.8998 -63.6076 -49.6206 -172.4635 69.0291 62.0769 -60.766 -179.2734 1.4555 -178.9107 -129.7955 49.8384 118.2134 -62.1528 60.3873 -174.8162 -55.0735 -177.7359 -52.9393 66.8034 -57.9115 66.8851 -173.3722 -53.0179 -175.7449 67.9069 -173.3919 63.8811 -52.4671 65.9877 -56.7394 -173.0875 -65.7128 169.3467 55.0943 160.454 35.5135 -78.7388 50.403 -74.5375 171.2102 -162.4923 76.4829 -44.8885 -33.6623 -154.6871 83.9415 76.8972 -44.1276 -165.499 -58.2374 -179.4219 63.8937 173.7929 52.6084 -64.0759 57.3853 -63.7991 179.5165 58.2797 179.0612 -63.1967 -173.3966 -52.6151 65.127 -57.0965 63.685 -178.5729 57.837 -61.5036 178.0098 170.5097 51.1691 -69.3175 -66.0476 174.6118 54.1252 -24.4901 162.6931 -140.9977 46.1855 94.7315 -78.0853 171.8893 -69.4288 52.3115 -68.2329 50.449 172.1893 61.9286 -179.3895 -57.6492 55.0805 176.0758 -67.065 177.3587 -61.646 55.2132 -65.7424 55.2528 172.112 -55.2583 65.5673 -176.4925 65.7411 -173.4333 -55.4932 -177.7936 -56.968 60.9722 125.7197 -53.9272 -114.794 65.5591 3.5851 -176.0618 -175.7474 -55.4432 67.6245 63.4046 -176.2913 -53.2236 -53.4994 66.8047 -170.1276 19.3125 -162.769 140.8415 -41.24 -99.7468 78.1717 172.271 53.7871 -69.9791 50.658 -67.8259 168.4079 -66.5158 175.0002 51.2341 3.4897 -174.3758 176.1289 -1.7366 2.6424 -177.5251 -168.9918 10.8407 -124.758 115.7444 -4.0086 55.4098 -64.0878 176.1592 85.1246 -33.6875 -156.2518 -93.9493 147.2385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.05040 -0.04230 0.04972 -0.02982 -0.01973 0.06003 0.04380 0.02441 -0.00290 -0.00723 0.01859 0.07005 0.03884 -0.01961 0.01129 -0.05129 -0.01621 -0.00782 -0.00023 0.03131 -0.02366 -0.08199 0.13533 0.06821 -0.03174 -0.05682 -0.06637 -0.05684 0.10419 0.12815 0.13440 0.19069 0.06177 0.31409 -0.06402 -0.03081 -0.02606 -0.00151 0.13235 -0.04292 0.00375 0.13720 -0.18256 -0.08224 0.10068 0.28351 0.11768 -0.05832 0.90536 0.03378 -0.61287 -0.15044 -0.19649 0.34550 -0.10090 -0.02697 0.06487 0.01335 -0.10690 -0.14412 0.01211 -0.07703 0.00329 -0.36489 0.07693 -0.13552 0.27829 -0.17631 0.19246 -0.01473 -0.33943 -0.08081 0.06718 -0.02260 0.02071 -0.00002 -0.01384 0.02279 0.00968 -0.00429 0.00254 -0.01278 0.02410 -0.00865 0.00117 0.00177 -0.00163 0.00444 0.01258 0.00048 -0.00082 0.00047 -0.00029 0.00102 -0.00446 0.00438 0.00820 -0.00202 0.00202 0.00021 0.00040 0.00064 -0.00094 0.00023 0.00042 -0.00059 0.00037 0.00039 0.00022 -0.00040 0.00335 -0.00001 -0.00038 0.00073 -0.00024 -0.00001 0.00050 0.00000 0.00007 0.00003 0.00004 -0.00002 0.00003 0.00003 -0.00009 0.00012 0.00004 0.00004 0.00002 -0.00001 0.00012 0.00003 0.00001 0.00352 0.00007 0.00008 0.00024 -0.00014 -0.00001 0.00021 -0.00003 -0.00894 0.00055 0.00006 -0.01470 -0.00050 -0.00064 -0.00021 0.00004 0.00046 -0.00002 -0.00228 0.00572 0.00281 -0.00116 -0.00433 0.00456 0.00588 0.00973 -0.01318 0.00491 -0.00141 -0.01762 -0.00125 -0.01697 0.01285 -0.01483 -0.00320 -0.02454 -0.00221 -0.01517 -0.00843 0.00427 0.00715 -0.00443 0.00096 -0.00041 -0.00891 0.01136 -0.00162 0.00235 -0.03180 -0.01238 0.03824 -0.03458 0.03500 -0.01583 0.16342 0.02148 0.03217 0.05028 -0.02097 -0.00374 -0.00291 0.00334 0.03459 -0.01047 -0.01761 0.00317 0.01904 0.00687 -0.04156 0.00101 -0.01399 -0.02266 0.00183 -0.03338 0.00977 -0.02489 0.01452 -0.03906 -0.00450 0.00837 -0.00021 -0.00195 0.00015 -0.00065 -0.02427 0.00029 0.09322 0.19475 0.05301 0.15978 -0.44112 -0.09736 -0.01188 -0.05260 -0.02017 -0.19497 -0.20273 0.00025 -0.07803 -0.10919 -0.09745 0.22242 -0.02260 0.02271 0.02871 0.00614 0.71209 -0.28271 -0.24430 0.22207 0.38198 -0.36012 0.94570 -0.59942 -0.35136 -0.39635 0.37978 0.08772 0.69755 -0.98447 -0.05915 -0.28854 -0.23396 -0.29977 -0.45506 0.15926 -0.39364 0.33611 0.03959 0.18313 0.08180 -0.09103 -0.09857 -0.22220 0.09886 -0.08240 0.01468 -0.05160 0.10526 0.13374 -0.49407 0.20637 0.27107 0.42876 -0.14300 0.08994 -0.33690 0.28983 -0.03545 0.13895 0.05452 0.08212 -0.13436 0.18795 -0.10531 -0.15042 0.20702 0.02365 0.06675 -0.11639 -0.14731 -0.12848 0.08143 -0.00548 0.07319 -0.11252 -0.21646 -0.01444 0.07948 -0.15978 -0.28706 -0.32204 0.13750 0.06099 -0.03775 -0.14381 -0.00182 -0.08490 0.13671 0.15886 -0.10444 -0.15767 -0.03018 0.06471 0.01584 0.26491 0.02428 0.18840 0.25871 -0.06511 -0.00699 -0.26685 0.01589 -0.16889 -0.10970 0.08756 -0.13769 -0.11193 -0.11114 -0.03838 -0.18150 -0.12042 -0.08863 0.13004 -0.01250 -0.13986 0.26992 0.32435 0.47140 -0.12864 0.22150 -0.23191 0.34380 0.13962 -0.08074 -0.13585 -0.29899 -0.05951 -0.10238 0.33556 -0.34187 0.09531 0.63112 -0.83626 -0.15566 -0.14016 -0.20350 -0.04274 0.11621 -0.41731 -0.78822 -0.48902 -0.59595 0.09560 -0.43811 0.08230 0.07758 -0.00092 0.04342 -0.13171 0.00758 -0.01025 -0.12620 0.29062 0.16707 -0.35922 -0.66137 -0.34925 0.20457 -1.71303 -0.09649 0.87748 0.24776 0.32323 -0.25902 0.11477 0.08053 0.01389 0.00675 0.11272 0.24954 0.02248 0.10284 0.01445 0.35107 -0.04887 0.07084 -0.18718 0.15154 -0.20662 0.00131 0.29805 0.04985 -0.08209 0.03651 -0.00113 -0.00497 -0.00636 -0.06794 0.04138 -0.02012 0.03102 0.02525 -0.27470 0.11931 0.01021 -0.01189 -0.05400 -0.02173 -0.06365 0.00259 -0.00241 -0.00049 0.00589 -0.01289 0.03918 -0.04999 -0.10857 0.02953 -0.03655 -0.00722 -0.00836 -0.00434 0.00521 0.00010 -0.00382 -0.01165 0.00279 0.00270 0.00069 0.00956 -0.04190 0.00048 0.00268 -0.00251 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -1.9288 -5.8423 0.3801 6.1642 -167.0445 -172.2532 -162.3101 14.0099 -21.9032 0.2594 0.1581 -5.0506 4.8925 14.0099 -21.9032 0.2594 -32.8412 -28.5285 3.7091 16.9879 -97.5099 -36.8035 -39.1578 -1.2863 11.3786 -37.9521 -14995.6506 -2044.2693 -888.5415 394.9379 -854.5404 55.2696 15.5922 18.9404 -7.7829 -3100.8242 -2870.0376 -475.1849 -101.0958 -26.3659 -61.8150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:25,27,18,22,12,11,23,17,19,13,16,14,24,26,9,20,7,21,8,15,6,5,10,3,4,1,2/CRV:7.3,13.3,14.3,18.3,20.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCC3CCCCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s7;s9s11;s5;s10;s1s6s14;s9;s8;s5;s13;s2s16s19;s10;s10;s17s21;s3s21;s24;s2s4;s26;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;s22;s23;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5466237 0.0777945 0.0730235 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= 309 309 310 311 313 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128934 LenC2= 21020 LenP2D= 64719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.83D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 310 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1194.29391152944 -1194.51856942005 -0.224657890610 -1194.70090305667 -0.182333636626 -1193.15311245020 1.547790606469 -1194.78533868492 -1.632226234720 -1194.89417291734 -0.108834232414 -1194.95159713946 -0.057424222128 -1194.95475782543 -0.003160685964 -1194.95501714039 -0.000259314966 -1194.95510068981 -0.000083549410 -1194.95588227435 -0.000781584541 -1194.95589373892 -0.000011464577 -1194.95588860350 0.000005135419 -1194.95589497900 -0.000006375498 -1194.95589523389 -0.000000254888 -1194.95589523692 -0.000000003030 -1194.95589523743 -0.000000000509 -1194.95589523761 -0.000000000180 -1194.95589523772 -0.000000000113 -1194.95589524 19 1.190557792760e+03 -8.054719972476e+03 3.034306913257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 498073600 MDV= 497844787 LenX= 497844787 LenY= 497732790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.58851704e-01 -2.29853061e+00 1.49544277e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019908373 0.033075472 -0.020031449 0.014727041 -0.012764066 -0.020901267 0.000819956 0.039411682 -0.021266276 -0.011443328 0.017479351 0.038217418 0.000623808 0.005365650 -0.003311463 0.003341450 0.000272513 -0.012875429 -0.004196784 -0.003025774 0.007620947 0.017874401 -0.003645860 -0.008827828 0.000898362 -0.002410491 -0.004239108 0.002091577 -0.003027580 0.001432769 0.000828982 0.000129216 -0.002709916 0.000374666 -0.000309972 0.002683596 -0.002388137 -0.000637237 -0.001718031 -0.002702294 0.005756725 -0.005838513 -0.009165267 -0.024415562 0.017970462 0.004529018 -0.000079938 -0.001633587 -0.000444530 -0.002457191 0.006022376 -0.000552956 0.000178337 -0.000058145 -0.003790719 0.006070466 -0.000474337 -0.032518898 -0.003586634 0.012091191 -0.008139978 0.013200837 0.007974137 0.002725280 -0.000320231 -0.003762570 0.001506302 -0.022038142 0.002335341 -0.009989859 -0.013011600 0.012283199 0.002559517 0.003825770 0.007101346 0.029297092 -0.003590740 -0.025008205 0.009027862 0.003997588 0.003367136 -0.001116851 -0.003062981 0.009518984 0.000687330 0.001805158 -0.008273166 -0.002175890 0.004349384 0.004078337 -0.002373286 0.002560057 0.008683236 -0.005938018 -0.004723127 -0.002188525 -0.000830390 0.000226146 0.008778681 0.004988038 -0.005520978 0.002124290 0.000943712 0.000256738 -0.007692480 -0.002346112 -0.001059480 0.008537585 -0.005615696 0.003591686 -0.002474491 -0.001939195 -0.002901511 0.008395523 0.000148151 0.005383824 -0.001603752 0.000653944 -0.005725868 0.003841022 0.000502391 0.002642631 -0.007067905 0.000620570 -0.009163234 0.000531873 0.001296088 -0.005975646 -0.007829298 -0.003000394 0.006159478 0.001366423 0.006823573 -0.001438107 -0.000250849 -0.004360740 -0.005961586 -0.002637124 0.000343542 -0.003033201 -0.007944170 0.003535466 0.002533967 0.005281760 -0.001868182 0.001920212 0.008360736 -0.003549252 0.004041348 0.002316869 0.007635362 0.001662556 -0.002095794 -0.002789475 -0.005893423 -0.000542089 -0.009051875 -0.003291708 0.002362676 -0.000282305 -0.006789009 0.003928645 -0.006814983 -0.005443332 -0.000690793 -0.004685123 0.004337152 -0.001680589 -0.001236493 -0.001860313 -0.007546298 0.002534693 -0.005739682 -0.006154072 0.003460463 0.002670262 0.002120958 0.039411682 0.009129277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1194.98497368159 -1194.98495227172 0.000021409865 -1194.98526740099 -0.000315129268 -1194.98527057775 -0.000003176760 -1194.98525597595 0.000014601796 -1194.98527553745 -0.000019561490 -1194.98527610625 -0.000000568805 -1194.98527610977 -0.000000003516 -1194.98527611022 -0.000000000459 -1194.98527611040 -0.000000000176 -1194.98527611041 -0.000000000007 -1194.98527611 11 1.188948276246e+03 -7.985643658245e+03 3.000937659949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 498073600 MDV= 497844787 LenX= 497844787 LenY= 497732790 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794940 -18.756659 -18.754684 -18.752014 -10.023217 -9.994532 -9.987916 -9.950755 -9.933128 -9.929898 -9.924631 -9.918320 -9.916200 -9.915940 -9.914441 -9.914393 -9.904402 -9.903244 -9.903119 -9.901693 -9.897985 -9.896074 -9.893840 -9.888788 -9.888089 -9.884556 -9.874142 -0.996378 -0.950523 -0.949179 -0.920353 -0.809901 -0.780462 -0.743320 -0.719178 -0.705369 -0.698099 -0.687087 -0.670260 -0.658348 -0.644362 -0.636277 -0.616179 -0.606876 -0.572427 -0.558671 -0.544810 -0.542051 -0.522912 -0.506126 -0.492018 -0.476474 -0.473340 -0.464801 -0.438600 -0.434439 -0.426845 -0.423487 -0.416355 -0.412856 -0.408560 -0.405217 -0.400800 -0.397391 -0.394135 -0.385913 -0.381403 -0.379001 -0.370896 -0.367851 -0.365737 -0.360071 -0.356359 -0.355045 -0.348614 -0.343267 -0.340787 -0.336537 -0.330555 -0.327965 -0.327326 -0.320531 -0.315828 -0.313028 -0.309246 -0.306575 -0.303701 -0.303208 -0.293711 -0.289452 -0.288158 -0.278932 -0.272776 -0.270093 -0.258232 -0.254651 -0.240637 -0.237244 -0.218762 -0.204447 -0.191088 -0.102140 -0.068476 -0.038089 0.006286 0.056037 0.066344 0.071759 0.073920 0.078772 0.084174 0.086486 0.090931 0.095302 0.103772 0.108781 0.112753 0.114168 0.119281 0.121271 0.123482 0.125559 0.128395 0.132936 0.134349 0.136329 0.138722 0.142591 0.145557 0.149029 0.150360 0.158586 0.160950 0.162963 0.166830 0.167486 0.170362 0.174072 0.176326 0.179723 0.185052 0.185133 0.188415 0.190049 0.196754 0.198356 0.201903 0.206100 0.210363 0.212116 0.216098 0.218984 0.225986 0.228135 0.234452 0.238047 0.240855 0.244420 0.247737 0.251281 0.253402 0.256427 0.265861 0.268596 0.270917 0.272040 0.278856 0.285743 0.292375 0.293621 0.296979 0.303513 0.305323 0.317912 0.324891 0.328180 0.331874 0.343453 0.348443 0.354166 0.354739 0.359472 0.362512 0.366303 0.378780 0.380375 0.386880 0.389505 0.396790 0.400731 0.408213 0.417230 0.421971 0.422684 0.437661 0.443886 0.447567 0.453182 0.457615 0.465397 0.468994 0.473576 0.479763 0.484504 0.490811 0.495728 0.505606 0.510321 0.513957 0.519869 0.524237 0.534999 0.543278 0.545831 0.558157 0.563363 0.570140 0.574180 0.576384 0.579959 0.592953 0.599498 0.602451 0.625526 0.629194 0.639647 0.646416 0.661131 0.689382 0.699451 0.710535 0.720249 0.738607 0.753508 0.768364 0.778990 0.800926 0.802346 0.831380 0.845391 0.853054 0.858775 0.865647 0.870637 0.877190 0.884213 0.897862 0.900230 0.902273 0.911142 0.919640 0.931527 0.937169 0.946020 0.969469 0.973659 0.989921 1.000503 1.010883 1.017712 1.029295 1.036527 1.041211 1.057508 1.062763 1.071855 1.078867 1.080722 1.084123 1.093452 1.097665 1.110833 1.113147 1.121625 1.139273 1.143393 1.157872 1.165177 1.171244 1.183325 1.191926 1.200870 1.211171 1.216306 1.220741 1.234625 1.246060 1.263615 1.275085 1.286857 1.297747 1.311148 1.327972 1.337133 1.372380 1.410848 1.422325 1.448211 1.472454 1.504236 1.529790 1.623286 1.651366 1.654207 1.682185 1.751978 1.802214 22.367753 22.383975 22.485123 22.530588 22.548972 22.570356 22.595869 22.601754 22.610228 22.612226 22.627729 22.638155 22.659945 22.667677 22.671335 22.685852 22.691376 22.706942 22.723391 22.732359 22.755736 22.760035 22.792223 41.530550 41.541150 41.545955 41.567566 29.115542 29.117048 29.116219 29.117283 15.958200 15.956220 15.955577 15.959204 15.954773 15.958050 15.953005 15.956390 15.956121 15.956931 15.959183 15.956193 15.957786 15.954597 15.954916 15.956908 15.954200 15.956737 15.955642 15.956301 15.955454 15.956532 15.955247 2.482304 2.630712 2.621761 2.804746 1.360646 1.322900 1.426465 1.427162 1.491675 1.446889 1.494736 1.493334 1.442985 1.515877 1.486694 1.366863 1.477369 1.445158 1.469062 1.364739 1.580617 1.567803 1.265956 1.362090 1.431233 1.303217 1.233164 1.415964 1.360243 1.203321 1.125397 1.164837 1.260438 1.234214 1.296170 1.288290 1.107452 1.460770 1.408577 1.178718 1.397793 1.407653 1.262285 1.303250 1.442215 1.173038 1.296227 1.264500 1.244261 1.543296 1.532095 1.455036 1.359957 1.282399 1.513284 1.342258 1.382155 1.383476 1.358539 1.513489 1.306626 1.490361 1.268873 1.718775 1.355822 1.570640 1.252319 1.612999 1.706166 1.985456 1.432373 2.406383 2.355449 2.273886 1.766621 2.029288 2.264601 1.740816 1.924106 1.189645 1.110709 1.277225 1.152597 1.132237 1.175704 1.261873 1.109743 1.193735 1.123004 1.252685 1.324868 1.234564 1.154758 1.227850 1.226000 1.227161 1.321022 1.340921 1.120805 1.256905 1.169696 1.069511 1.292322 1.232103 1.368996 1.222521 1.232859 1.324671 1.324642 1.286401 1.285502 1.271707 1.151698 1.496693 1.281195 1.407108 1.412522 1.447072 1.408032 1.369492 1.506338 1.562619 1.462715 1.593974 1.524716 1.417404 1.419004 1.538455 1.538177 1.536435 1.672774 1.569387 1.344321 1.404634 1.374143 1.279013 1.520253 1.675933 1.556430 1.540640 1.818202 1.625966 1.620898 1.466912 1.752370 1.710305 1.985479 1.746336 1.645882 1.867568 1.894366 1.868574 1.945498 1.955400 1.899622 2.012220 2.112977 2.112077 2.417684 2.260583 2.184098 1.820552 2.292469 2.168025 2.163900 1.996809 2.061356 2.348764 2.151891 1.909781 1.843317 2.258626 2.085429 2.104229 2.292359 2.107115 2.471391 2.291408 2.608156 2.566164 2.144433 2.546000 2.397598 2.259467 2.149114 2.291915 2.137500 2.196869 2.062049 1.927357 2.061642 2.038733 2.056978 2.077167 1.925065 2.256934 2.097506 2.310216 2.347402 2.447217 2.232074 2.306526 2.077378 2.282406 2.600961 2.285747 2.144496 1.935472 2.380660 2.474049 2.258673 2.659424 2.657359 2.520837 2.826680 2.642699 2.698055 2.761596 2.706729 2.869440 2.898861 2.641147 2.806716 2.753560 2.816320 2.703796 2.960917 2.954803 2.962056 2.845831 2.964839 2.902340 2.898257 2.866949 2.880965 2.990232 2.594150 2.961167 2.830788 2.882803 2.952565 2.760228 2.833910 2.863963 2.802650 2.831318 2.810648 2.801600 2.727134 2.754406 2.752798 2.726646 2.691960 2.823233 2.792378 2.729137 2.827997 2.828877 2.749633 2.718248 2.806380 2.817429 2.949566 2.650012 2.941462 2.860876 2.867009 2.925356 2.938158 3.008444 3.007021 3.304108 3.203383 3.216353 3.510387 4.118815 4.597586 4.949282 5.020608 4.933432 57.414114 57.408116 57.420239 57.416221 57.414081 57.414055 57.412498 57.406178 57.395524 57.389385 57.385286 57.405956 57.401160 57.402437 57.382418 57.379918 57.384336 57.391812 57.396721 57.395215 57.393659 57.397960 57.403267 105.845409 105.845953 105.844079 105.842334 1.188948276246D+03 PT31540.900S Mon Jan 8 10:02:57 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13247 0.85917 0.97343 0.85814 1.29140 1.13030 0.97184 0.37741 0.25830 0.31696 1.13228 0.85935 0.94317 0.89049 1.01782 1.17770 1.27296 0.16990 0.35267 0.41830 1.13249 0.85919 0.97232 0.86787 1.23226 1.07004 1.08293 0.41862 0.23991 0.33195 1.13248 0.85920 0.97420 0.84583 1.23314 1.09817 1.06756 0.41186 0.35399 0.24416 1.17437 0.81384 0.71356 0.59207 0.84471 0.86486 0.85784 -0.05390 -0.05589 -0.17747 1.17431 0.81382 0.71585 0.66721 0.87295 0.85941 0.89711 0.05891 0.09445 0.17502 1.17426 0.81390 0.71855 0.58985 0.86987 0.85485 0.91363 0.02735 0.02987 0.12954 1.17430 0.81387 0.71659 0.62516 0.88061 0.85245 0.89904 0.06152 0.02762 0.16178 1.17430 0.81401 0.71933 0.57556 0.86358 0.86792 0.89950 -0.00244 0.00719 0.10733 1.17428 0.81378 0.71898 0.57246 0.85983 0.87880 0.86965 -0.01130 -0.01682 -0.11188 1.17424 0.81410 0.72062 0.64651 0.88423 0.89017 0.90922 0.09236 0.17133 0.21826 1.17423 0.81410 0.71926 0.65096 0.87403 0.89490 0.91697 0.09468 0.16292 0.21976 1.17424 0.81408 0.71849 0.67633 0.85843 0.91588 0.90727 0.05918 0.19423 0.23513 1.17421 0.81398 0.72169 0.70369 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13253 0.85913 0.97489 0.87258 1.27468 1.11187 0.98362 0.39200 0.27833 0.31534 1.13243 0.85925 0.95094 0.91030 0.98990 1.22261 1.19768 0.18497 0.43588 0.38947 1.13255 0.85914 0.97561 0.87699 1.30019 1.06463 0.99536 0.43554 0.22816 0.35386 1.13253 0.85917 0.97541 0.85849 1.30221 1.03162 1.04283 0.43459 0.35934 0.25715 1.17438 0.81383 0.71264 0.60149 0.84174 0.86149 0.85618 -0.04906 -0.04824 -0.15783 1.17435 0.81382 0.71481 0.67637 0.87067 0.85226 0.89203 0.04646 0.08576 0.16245 1.17431 0.81391 0.71749 0.60899 0.86320 0.84625 0.90803 0.02670 0.03103 0.14014 1.17434 0.81390 0.71615 0.63318 0.87310 0.84440 0.89645 0.05363 0.02692 0.13650 1.17434 0.81401 0.71814 0.59079 0.85542 0.86349 0.89161 -0.00264 0.00570 0.10035 1.17436 0.81382 0.71614 0.60150 0.84615 0.86590 0.86062 -0.00414 -0.00934 -0.09196 1.17428 0.81412 0.71954 0.66130 0.87525 0.88405 0.90055 0.09459 0.17105 0.20061 1.17427 0.81412 0.71811 0.66600 0.86696 0.88755 0.91021 0.10195 0.15833 0.20846 1.17428 0.81411 0.71753 0.68524 0.85540 0.90823 0.89950 0.06282 0.18920 0.22130 1.17426 0.81400 0.72062 0.71667 0.85841 0.91780 0.90885 0.10415 0.17611 0.25232 1.17471 0.81362 0.79015 0.40935 0.88765 0.84056 0.69246 0.03429 0.09572 0.13000 1.17425 0.81409 0.71952 0.67156 0.87029 0.88797 0.91817 0.11557 0.17101 0.21184 1.17426 0.81414 0.72093 0.67634 0.85244 0.90622 0.91799 0.09223 0.16420 0.25873 1.17420 0.81420 0.71645 0.76263 0.92415 0.93487 0.86293 0.24488 0.26838 0.16190 1.17426 0.81415 0.72116 0.64730 0.87299 0.87948 0.92152 0.10160 0.14237 0.20211 1.17448 0.81397 0.74482 0.56281 0.68170 0.91351 0.93641 -0.03747 0.05045 0.13770 1.17444 0.81376 0.75299 0.45706 0.88250 0.91746 0.77478 -0.08304 -0.18296 0.18704 1.17423 0.81419 0.71936 0.74732 0.92992 0.93030 0.85186 0.24514 0.25028 0.14221 1.17450 0.81391 0.75283 0.62898 0.90210 0.92658 0.72797 0.14472 0.06449 0.21839 1.17464 0.81376 0.78946 0.36992 0.89433 0.85094 0.71008 0.07253 0.08862 0.15141 1.17420 0.81425 0.72624 0.71611 0.88315 0.94212 0.91123 0.17324 0.23985 0.19733 1.17469 0.81404 0.81312 0.22402 0.87000 0.73533 0.81830 0.04407 0.13808 0.08059 1.17417 0.81433 0.72704 0.71545 0.87278 0.93993 0.93185 0.16104 0.21828 0.21044 0.50752 0.27332 0.51786 0.22206 0.51543 0.25343 0.51520 0.29680 0.51618 0.26926 0.51361 0.28463 0.51419 0.28537 0.51441 0.27167 0.51406 0.28818 0.51098 0.21861 0.50794 0.26247 0.50612 0.20262 0.51314 0.28306 0.51275 0.26390 0.51232 0.25269 0.50705 0.25672 0.50751 0.22178 0.51449 0.26313 0.51459 0.27633 0.51298 0.26948 0.51275 0.25583 0.51248 0.25080 0.50796 0.23283 0.51316 0.24591 0.51262 0.26827 0.51429 0.24125 0.50553 0.25676 0.50487 0.26073 0.50540 0.23404 0.50255 0.25040 0.50539 0.24747 0.50515 0.25100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.194978 -0.273426 -0.222035 -0.253337 0.393380 -0.288977 -0.130034 -0.168583 -0.011199 0.226949 -0.495340 -0.505960 -0.527597 -0.643183 0.131486 -0.554264 -0.577471 -0.864590 -0.476943 0.021615 0.305943 -0.804811 -0.354467 0.084318 -0.777708 0.287765 -0.765308 0.219164 0.260080 0.231133 0.188002 0.214556 0.201766 0.200442 0.213921 0.197762 0.270410 0.229588 0.291261 0.203804 0.223356 0.234998 0.236227 0.270713 0.222371 0.209083 0.217540 0.231416 0.236722 0.259216 0.240934 0.219118 0.244460 0.237712 0.234398 0.260563 0.247041 0.247145 0.243852 0.00000 -8.52612938e-01 -2.58284245e+00 8.97715457e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1671 -6.5649 0.2282 6.9171 -155.0941 -172.9480 -164.6644 14.1081 -17.5257 -0.6531 9.1414 -8.7125 -0.4289 14.1081 -17.5257 -0.6531 -27.4852 -40.5069 1.2173 23.8380 -113.3902 -45.2241 -44.3537 -5.9287 7.8637 -25.3132 -14598.9744 -2036.2139 -911.7203 321.0868 -601.8817 104.4884 13.6321 109.5774 -2.4324 -3214.7290 -3007.8301 -481.5501 -160.6239 28.0667 -50.1101 0 -1194.9852761 7.037E-9 6.179E-6 6.7964214,-6.4775642,-0.3188572,10.4890517,-13.0299105,-0.4855651 C01 [X(C23H32O4)] -0.8526129 -2.5828425 0.0897715 @ 0.000005162 0.000000019 -0.000001988 0.000024745 -0.000005884 0.000007694 0.000003207 0.000009605 -0.000002580 -0.000001317 -0.000002997 0.000001896 0.000000645 -0.000004668 -0.000000209 0.000000906 -0.000000609 0.000001039 -0.000001676 0.000002215 0.000000387 -0.000000709 0.000005688 0.000000383 -0.000005958 -0.000002969 0.000000745 0.000000438 0.000004734 -0.000002874 -0.000004885 0.000000875 0.000002043 -0.000003368 -0.000002841 0.000001851 0.000003658 -0.000002548 -0.000001805 0.000003904 0.000008163 0.000001143 0.000001975 0.000002748 -0.000003744 0.000001281 -0.000008059 0.000000397 -0.000003449 0.000005019 -0.000000931 0.000000954 -0.000004465 -0.000000892 0.000005366 -0.000007837 0.000000431 -0.000018560 -0.000000476 0.000002866 0.000000331 0.000009343 -0.000001394 0.000002343 0.000004760 0.000001031 -0.000003357 0.000009245 0.000001558 0.000003481 0.000012769 -0.000001944 -0.000000599 0.000012810 -0.000000574 -0.000009613 -0.000032950 -0.000007105 0.000010577 -0.000026722 0.000009375 0.000000484 0.000001718 -0.000000149 -0.000002078 0.000001121 0.000000543 -0.000001348 0.000005283 0.000000091 -0.000001554 -0.000002171 0.000000939 -0.000005450 0.000001367 0.000002636 -0.000004601 0.000001766 0.000001953 -0.000006136 -0.000002776 0.000003354 -0.000003972 -0.000003293 0.000002203 0.000002552 -0.000002391 -0.000001357 0.000005171 -0.000003015 -0.000001824 0.000002646 0.000005505 -0.000001878 0.000004759 0.000004801 -0.000002714 -0.000004584 -0.000005860 0.000002735 -0.000002168 -0.000007297 0.000001287 -0.000005714 0.000007014 0.000002926 -0.000004090 0.000006486 0.000002641 0.000002902 -0.000003572 -0.000001090 0.000000080 -0.000006614 0.000000786 -0.000000790 -0.000003428 0.000000574 0.000003083 -0.000007584 -0.000000220 0.000004109 -0.000007582 -0.000001552 0.000003183 -0.000006035 -0.000000204 0.000002524 0.000005879 -0.000002110 0.000000840 0.000002397 -0.000000705 -0.000000976 0.000005223 -0.000000783 -0.000003213 0.000010966 0.000000491 0.000000832 0.000015555 -0.000001530 -0.000000627 0.000015834 -0.000000585 0.000002590 0.000015663 -0.000002657 0.000002714 -0.000013867 -0.000004490 -0.000005165 -0.000005460 -0.000006686 -0.000001486 -0.000010598 0.000000578 340.24369999999976 AuxInfo=1/0/N:25,27,18,22,12,11,23,17,19,13,16,14,24,26,9,20,7,21,8,15,6,5,10,3,4,1,2/CRV:7.3,13.3,14.3,18.3,20.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCC3CCCCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s7;s9s11;s5;s10;s1s6s14;s9;s8;s5;s13;s2s16s19;s10;s10;s17s21;s3s21;s24;s2s4;s26;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;s22;s23;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000227102 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:25,27,18,22,12,11,23,17,19,13,16,14,24,26,9,20,7,21,8,15,6,5,10,3,4,1,2/CRV:7.3,13.3,14.3,18.3,20.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCC3CCCCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s7;s9s11;s5;s10;s1s6s14;s9;s8;s5;s13;s2s16s19;s10;s10;s17s21;s3s21;s24;s2s4;s26;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;s22;s23;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12987.inp" -scrdir="/scratch/" chk=000227102-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000026 0.024834 0.005473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.296845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2600.7724452620 334 776 334 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C23H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:25,27,18,22,12,11,23,17,19,13,16,14,24,26,9,20,7,21,8,15,6,5,10,3,4,1,2/CRV:7.3,13.3,14.3,18.3,20.3,24.1,25.1,26.1/rA:59O1OO1O1CCCCCCCCCCC3CCCCCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s8;s7;s9s11;s5;s10;s1s6s14;s9;s8;s5;s13;s2s16s19;s10;s10;s17s21;s3s21;s24;s2s4;s26;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;s22;s23;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5466237 0.0777945 0.0730235 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128934 LenC2= 21020 LenP2D= 64719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.83D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1194.34580000111 -1194.55166823969 -0.205868238581 -1194.66712980049 -0.115461560798 -1193.72755750588 0.939572294607 -1194.91123578987 -1.183678283987 -1194.97490527986 -0.063669489991 -1194.98410428137 -0.009199001514 -1194.98479938742 -0.000695106044 -1194.98490091408 -0.000101526664 -1194.98492389511 -0.000022981028 -1194.98525937540 -0.000335480292 -1194.98527019041 -0.000010815011 -1194.98526750858 0.000002681832 -1194.98527049035 -0.000002981772 -1194.98527059343 -0.000000103074 -1194.98527059834 -0.000000004917 -1194.98527059883 -0.000000000488 -1194.98527059892 -0.000000000090 -1194.98527059896 -0.000000000039 -1194.98527060 19 1.188948315962e+03 -7.985643775647e+03 3.000937743823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357904 IEndB= 357904 NGot= 402653184 MDV= 402423811 LenX= 402423811 LenY= 402311814 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652256 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 4.38D+02 1.31D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 2.31D+02 3.68D+00. 177 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 3.50D-01 4.31D-02. 177 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.55D-04 8.37D-04. 93 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.37D-08 7.75D-06. 5 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.04D-12 6.28D-08. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.43D-15 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 808 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.823 -2.108 238.706 8.487 -3.154 189.555 405.973 -6.409 502.009 13.658 -16.526 377.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15950.600S Mon Jan 8 11:09:58 2018 -18.79494 -18.75666 -18.75468 -18.75201 -10.02322 -9.99453 -9.98792 -9.95075 -9.93313 -9.92990 -9.92463 -9.91832 -9.91620 -9.91594 -9.91444 -9.91439 -9.90440 -9.90324 -9.90312 -9.90169 -9.89798 -9.89607 -9.89384 -9.88879 -9.88809 -9.88456 -9.87414 -0.99638 -0.95052 -0.94918 -0.92035 -0.80990 -0.78046 -0.74332 -0.71918 -0.70537 -0.69810 -0.68709 -0.67026 -0.65835 -0.64436 -0.63628 -0.61618 -0.60688 -0.57243 -0.55867 -0.54481 -0.54205 -0.52291 -0.50613 -0.49202 -0.47647 -0.47334 -0.46480 -0.43860 -0.43444 -0.42685 -0.42349 -0.41636 -0.41285 -0.40856 -0.40522 -0.40080 -0.39739 -0.39413 -0.38591 -0.38140 -0.37900 -0.37090 -0.36785 -0.36574 -0.36007 -0.35636 -0.35504 -0.34861 -0.34327 -0.34079 -0.33654 -0.33055 -0.32797 -0.32732 -0.32053 -0.31583 -0.31303 -0.30924 -0.30658 -0.30370 -0.30321 -0.29371 -0.28945 -0.28816 -0.27893 -0.27278 -0.27009 -0.25823 -0.25465 -0.24064 -0.23724 -0.21876 -0.20445 -0.19109 -0.10214 -0.06847 -0.03809 0.00628 0.05604 0.06635 0.07176 0.07392 0.07877 0.08417 0.08648 0.09093 0.09530 0.10377 0.10878 0.11276 0.11417 0.11928 0.12127 0.12348 0.12556 0.12839 0.13294 0.13435 0.13633 0.13872 0.14259 0.14556 0.14903 0.15036 0.15859 0.16095 0.16296 0.16683 0.16749 0.17036 0.17407 0.17632 0.17972 0.18505 0.18513 0.18841 0.19005 0.19676 0.19836 0.20190 0.20610 0.21037 0.21212 0.21610 0.21898 0.22599 0.22814 0.23445 0.23805 0.24086 0.24442 0.24774 0.25129 0.25340 0.25643 0.26586 0.26860 0.27092 0.27204 0.27886 0.28574 0.29238 0.29362 0.29698 0.30352 0.30533 0.31791 0.32489 0.32818 0.33188 0.34345 0.34844 0.35417 0.35474 0.35948 0.36252 0.36630 0.37877 0.38038 0.38688 0.38950 0.39679 0.40073 0.40822 0.41723 0.42198 0.42269 0.43767 0.44389 0.44757 0.45319 0.45762 0.46540 0.46899 0.47357 0.47976 0.48450 0.49081 0.49573 0.50561 0.51033 0.51396 0.51987 0.52424 0.53500 0.54328 0.54583 0.55816 0.56336 0.57014 0.57418 0.57638 0.57995 0.59295 0.59950 0.60245 0.62553 0.62919 0.63965 0.64641 0.66113 0.68939 0.69945 0.71054 0.72025 0.73861 0.75351 0.76837 0.77899 0.80094 0.80235 0.83138 0.84539 0.85306 0.85878 0.86565 0.87064 0.87719 0.88422 0.89786 0.90023 0.90228 0.91114 0.91964 0.93153 0.93718 0.94602 0.96948 0.97366 0.98993 1.00051 1.01088 1.01772 1.02930 1.03653 1.04121 1.05751 1.06277 1.07185 1.07887 1.08072 1.08412 1.09346 1.09767 1.11083 1.11315 1.12163 1.13927 1.14339 1.15788 1.16518 1.17125 1.18333 1.19193 1.20087 1.21117 1.21631 1.22074 1.23462 1.24606 1.26362 1.27508 1.28686 1.29775 1.31115 1.32797 1.33713 1.37238 1.41085 1.42233 1.44821 1.47246 1.50424 1.52979 1.62329 1.65136 1.65420 1.68218 1.75198 1.80221 22.36775 22.38398 22.48512 22.53059 22.54897 22.57036 22.59587 22.60175 22.61023 22.61223 22.62773 22.63816 22.65995 22.66768 22.67134 22.68585 22.69138 22.70694 22.72339 22.73236 22.75574 22.76004 22.79222 41.53055 41.54115 41.54595 41.56757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.194987 -0.273435 -0.222042 -0.253341 0.393403 -0.289221 -0.129811 -0.168616 -0.011137 0.227007 -0.495395 -0.505960 -0.527586 -0.643203 0.131579 -0.554384 -0.577482 -0.864519 -0.476986 0.021703 0.305942 -0.804846 -0.354491 0.084312 -0.777711 0.287778 -0.765310 0.219181 0.260033 0.231148 0.187985 0.214556 0.201771 0.200442 0.213922 0.197771 0.270413 0.229593 0.291262 0.203822 0.223377 0.234997 0.236218 0.270698 0.222358 0.209064 0.217555 0.231421 0.236701 0.259219 0.240939 0.219119 0.244463 0.237708 0.234398 0.260567 0.247042 0.247143 0.243851 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 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 C -0.194987 -0.273435 -0.222042 -0.253341 0.393403 -0.070040 0.130223 0.062532 0.176848 0.227007 -0.079068 -0.091596 -0.059401 -0.122348 0.131579 -0.127186 -0.106267 -0.162399 -0.028009 0.258404 0.305942 -0.085569 -0.110028 0.084312 -0.045038 0.287778 -0.027274 0.00000 -8.55697453e-01 2.58287656e+00 -5.35875836e-02 3.21823085e+02 -2.10793391e+00 2.38705949e+02 8.48676483e+00 -3.15363852e+00 1.89554905e+02 -6.7590 -0.0012 -0.0005 0.0008 3.1887 11.7337 24.5124 37.1626 51.7484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2627 37.1359 51.7345 55.1413 58.0766 64.9642 73.8549 99.7240 102.7890 107.6333 124.1897 154.8172 160.7744 166.8391 176.4316 203.4916 223.3554 224.4443 235.1899 246.7710 262.8602 265.0542 282.0449 291.0977 299.6424 317.4579 322.6378 349.0780 360.4409 384.6853 392.8944 417.5744 430.5185 447.5127 458.3070 460.2348 478.1585 490.3851 515.8514 524.9336 548.4046 555.0397 568.9245 610.5357 615.3871 627.8583 638.8835 667.5817 670.8816 726.0984 744.9580 791.1914 804.0481 824.9898 828.5895 835.0049 854.6438 881.3858 890.6328 904.3931 916.9918 922.9082 938.3642 941.7546 948.9913 959.9828 975.1217 983.9615 986.0963 995.1977 999.1562 1010.4416 1024.7032 1028.5469 1033.4463 1039.7801 1042.5846 1049.4892 1075.5959 1080.4024 1095.9381 1105.0272 1118.1023 1121.1356 1131.7228 1143.1539 1148.2083 1161.8872 1172.4376 1184.9103 1190.2872 1202.8102 1205.3948 1215.6360 1228.3987 1236.9269 1243.4315 1248.3756 1256.7777 1258.8303 1270.0792 1282.5552 1283.5008 1294.0172 1310.8479 1315.8465 1320.1413 1326.5606 1328.6595 1336.4067 1345.3542 1350.1714 1352.2729 1357.8002 1359.5289 1370.0375 1374.6848 1383.2300 1387.5654 1391.3871 1447.6289 1452.7899 1453.9569 1454.2942 1456.6092 1460.3332 1461.4823 1464.1792 1466.8127 1468.5635 1476.3487 1485.4478 1487.6937 1494.0489 1501.3513 1573.2129 1596.5069 1612.2647 1641.1700 2893.8479 2907.2439 2921.4216 2947.6713 2954.5476 2957.4113 2972.3353 2979.7736 2982.4727 2986.9431 2988.9570 2991.8531 2996.4408 3000.1317 3004.4348 3006.9590 3016.8503 3029.6141 3040.1959 3049.6425 3061.8529 3073.7968 3074.8651 3076.8184 3081.9756 3085.6427 3097.9682 3099.1150 3101.0569 3122.9861 3138.4258 3149.2961 5.0437 6.6981 3.0161 1.7253 2.8420 2.2292 3.3219 3.7730 1.2251 4.4693 4.3119 4.4491 1.7397 5.1116 4.2547 1.6169 1.7921 2.5345 2.1239 3.1473 2.8203 1.9076 2.2545 3.1845 2.8763 3.4715 3.4164 3.3687 2.7066 2.8408 3.3044 2.5337 3.4793 2.7397 2.4259 3.5734 3.5398 3.9095 2.5891 2.9703 2.8205 3.5052 3.1600 3.0706 3.5003 3.5304 3.8745 3.4558 2.8825 3.3923 2.7434 2.5896 1.8727 2.4226 1.5643 2.4241 3.4711 1.9828 1.9434 3.0124 1.9818 2.2249 2.3155 2.3588 1.7157 1.8247 1.9439 1.9228 2.1314 2.1717 1.9000 1.9008 1.7966 2.0711 1.7993 1.8928 1.6583 2.4656 1.9257 2.5093 1.7792 1.7710 2.1533 1.5760 1.5013 2.4877 1.6353 2.0066 2.2198 2.1429 2.2658 2.3213 2.9817 1.8226 1.7914 1.5305 1.7497 1.8281 1.4178 1.4771 1.3256 1.5446 1.3864 1.4778 1.3724 1.4121 1.3092 1.3825 1.3761 2.9320 1.5324 1.5458 1.4520 1.4426 1.4594 1.3151 1.5238 1.2510 1.2281 1.2017 1.0994 1.0828 1.0600 1.0991 1.0534 1.0504 1.0847 1.0891 1.0751 1.0618 1.0819 1.0948 1.0585 1.0615 1.0600 7.1186 7.2462 9.2910 9.6101 1.0791 1.0812 1.0807 1.0627 1.0672 1.0688 1.0613 1.0554 1.0492 1.0370 1.0743 1.0603 1.0439 1.0660 1.0385 1.0760 1.0969 1.1019 1.0931 1.1012 1.1015 1.0969 1.0997 1.0928 1.0960 1.0993 1.0941 1.0989 1.0952 1.0998 1.1023 1.0952 0.0017 0.0054 0.0048 0.0031 0.0056 0.0055 0.0107 0.0221 0.0076 0.0305 0.0392 0.0628 0.0265 0.0838 0.0780 0.0394 0.0527 0.0752 0.0692 0.1129 0.1148 0.0790 0.1057 0.1590 0.1522 0.2061 0.2095 0.2419 0.2072 0.2477 0.3005 0.2603 0.3799 0.3233 0.3002 0.4460 0.4768 0.5539 0.4059 0.4822 0.4998 0.6362 0.6026 0.6744 0.7810 0.8200 0.9318 0.9074 0.7644 1.0537 0.8970 0.9551 0.7133 0.9715 0.6328 0.9958 1.4938 0.9075 0.9083 1.4517 0.9818 1.1165 1.2013 1.2326 0.9104 0.9907 1.0890 1.0968 1.2211 1.2673 1.1175 1.1434 1.1115 1.2909 1.1322 1.2057 1.0620 1.6000 1.3126 1.7257 1.2590 1.2742 1.5861 1.1671 1.1329 1.9154 1.2703 1.5960 1.7978 1.7727 1.8914 1.9787 2.5525 1.5869 1.5927 1.3797 1.5939 1.6786 1.3194 1.3791 1.2599 1.4970 1.3457 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