Gaussian 09 GINC-KIMIK2065 CBGUSER 000216331 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 352.20979999999975 0 1 AuxInfo=1/0/N:27,26,20,19,25,15,18,11,22,24,12,10,13,14,16,9,23,21,8,17,6,4,7,5,3,2,1/CRV:15.3,17.3,18.3,22.1,23.1,24.1/rA:57OOOO1O1OO1CCCCCCCCC3CCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s1s10;s2s9;s12s13;s4s8;s3s10;s14s16;s8;s12;s1s5s17;s6s17;s2s7;s23;s24;s24;s25;s9;s10;s11;s11;s12;s13;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s3;s6;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12876.inp" -scrdir="/scratch/" chk=000216331.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 13 21 14 23 17 47 16 21 22 48 23 9 11 16 19 12 14 28 11 13 17 29 30 31 15 20 32 15 33 18 34 35 36 18 21 22 37 38 39 40 41 42 43 44 45 46 24 25 26 49 27 50 51 52 53 54 55 56 57 1.4758 1.373 1.4643 1.3808 1.4176 1.0062 1.202 1.2016 1.429 0.9956 1.2074 1.5561 1.5366 1.5527 1.5383 1.5402 1.5479 1.1222 1.5329 1.558 1.5508 1.1174 1.1167 1.1152 1.5458 1.5308 1.1196 1.5231 1.1135 1.5351 1.1074 1.1115 1.1087 1.517 1.5548 1.5444 1.1109 1.1043 1.0954 1.099 1.0973 1.0942 1.0996 1.0965 1.1021 1.1094 1.5199 1.5404 1.528 1.1219 1.5244 1.1103 1.1086 1.0968 1.0971 1.0994 1.0964 1.0972 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 17 22 9 9 9 11 11 16 8 8 8 12 12 14 11 11 11 13 13 17 8 8 8 10 10 30 9 9 9 15 15 20 1 1 1 10 10 15 2 2 2 9 9 18 12 12 12 13 13 35 4 4 8 3 3 3 10 10 21 14 14 14 16 16 37 8 8 8 39 39 40 12 12 12 42 42 43 1 1 5 6 6 6 17 17 45 2 2 7 23 23 23 25 25 26 24 24 24 27 27 50 24 24 24 52 52 53 25 25 25 55 55 56 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 21 23 47 48 11 16 19 16 19 19 12 14 28 14 28 28 13 17 29 17 29 29 10 30 31 30 31 31 15 20 32 20 32 32 10 15 33 15 33 33 9 18 34 18 34 34 13 35 36 35 36 36 8 18 18 10 21 22 21 22 22 16 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 5 17 17 17 45 46 45 46 46 7 24 24 25 26 49 26 49 49 27 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 111.9597 119.2205 109.489 110.0842 114.8973 101.8138 112.7302 112.5959 109.4023 104.7914 113.3229 104.8127 108.9112 115.9755 108.3015 105.0474 115.6226 110.3871 108.1755 104.9991 108.065 109.4498 117.0491 109.1731 109.8717 108.4621 108.2475 103.1244 109.7843 111.2922 109.1388 111.1768 107.5995 107.7363 107.4503 105.49 102.7792 117.6299 110.9228 111.2583 106.4392 105.0013 109.4744 106.4765 114.4844 114.2712 112.645 110.2149 110.2744 108.605 110.2186 104.562 126.1215 125.4444 108.4338 109.319 107.6519 109.3915 105.1836 115.0295 109.9701 106.2814 110.8834 112.9149 110.7274 111.1484 104.9771 112.5271 111.1098 111.4872 107.5215 107.1015 106.8014 112.4944 111.1665 111.388 107.5439 107.3435 106.6135 120.4227 110.3001 129.2317 107.586 110.9502 103.289 113.2177 111.3224 110.0048 121.3182 108.2826 130.3953 108.9518 108.2653 108.9622 111.9268 109.2747 109.4093 112.2169 109.7978 108.9734 110.0705 109.8536 105.7165 111.7839 111.0991 111.7611 107.2518 107.4192 107.2777 111.9895 110.9843 111.9275 107.2402 107.4153 107.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 13 13 23 23 23 14 14 47 47 47 48 48 48 11 11 11 16 16 16 19 19 19 9 9 9 16 16 16 19 19 19 9 9 11 11 19 19 9 9 9 11 11 11 16 16 16 8 8 8 14 14 14 28 28 28 8 8 8 12 12 12 28 28 28 13 13 13 17 17 17 29 29 29 11 11 11 17 17 17 29 29 29 11 11 11 13 13 13 29 29 29 9 9 9 20 20 20 32 32 32 9 9 9 15 15 15 32 32 32 1 1 1 10 10 10 33 33 33 2 2 2 9 9 9 34 34 34 4 4 4 8 8 8 3 3 10 10 22 22 3 3 3 10 10 10 21 21 21 2 2 2 7 7 7 23 23 23 26 26 26 49 49 49 23 23 23 25 25 25 49 49 49 24 24 24 50 50 50 51 51 51 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 13 13 13 21 21 14 14 14 23 23 17 17 17 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 10 15 33 5 17 9 18 34 7 24 10 21 22 17 45 46 12 14 28 12 14 28 12 14 28 10 30 31 10 30 31 10 30 31 4 18 4 18 4 18 39 40 41 39 40 41 39 40 41 15 20 32 15 20 32 15 20 32 2 18 34 2 18 34 2 18 34 8 30 31 8 30 31 8 30 31 1 15 33 1 15 33 1 15 33 3 21 22 3 21 22 3 21 22 13 35 36 13 35 36 13 35 36 42 43 44 42 43 44 42 43 44 12 35 36 12 35 36 12 35 36 16 37 38 16 37 38 16 37 38 14 37 38 14 37 38 1 5 1 5 1 5 6 45 46 6 45 46 6 45 46 25 26 49 25 26 49 27 50 51 27 50 51 27 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 3.1175 129.3861 -113.9566 176.1591 -1.6055 -121.4887 125.8545 2.7518 2.347 -178.3066 158.2874 -87.9586 31.5114 -69.7475 54.5977 172.426 -75.8565 156.7439 44.7527 162.1488 34.7491 -77.242 50.4078 -76.9919 171.0169 -9.271 -132.9124 114.6735 106.682 -16.9595 -129.3735 -137.2298 99.1287 -13.2853 150.7622 -29.4329 27.1951 -152.9999 -91.6238 88.1811 49.7356 170.3666 -70.623 178.8944 -60.4746 58.5358 -60.1533 60.4777 179.4881 53.1967 176.7164 -64.5111 174.5121 -61.9682 56.8043 -67.757 55.7626 174.5352 -139.9889 -28.3535 98.9261 94.2518 -154.1128 -26.8332 -25.2653 86.37 -146.3504 57.2251 -178.7718 -67.5404 176.2016 -59.7953 51.4361 -64.0692 59.9338 171.1653 118.6382 -0.0821 -129.744 -3.2648 -121.9851 108.353 -120.008 121.2716 -8.3902 -7.5898 -122.9362 115.9137 117.663 2.3166 -118.8334 -126.5468 118.1069 -3.0432 42.0625 163.529 -81.5322 -81.5248 39.9416 154.8805 160.7242 -77.8094 37.1295 -53.1516 67.5257 -173.7285 69.5709 -169.7518 -51.006 -172.7611 -52.0838 66.662 163.0833 40.7062 -73.2911 -77.1609 160.462 46.4647 52.3444 -70.0327 175.9701 122.5034 2.1012 -115.3882 9.8729 -110.5293 131.9814 -117.5333 122.0645 4.5751 -167.6633 -47.1603 69.1132 12.5301 133.0331 -110.6934 -117.0582 65.4306 -0.5649 -178.0762 123.8409 -53.6704 -44.8954 -167.8586 67.5974 -168.3605 68.6763 -55.8677 73.1351 -49.8281 -174.3721 120.5709 -117.4839 1.4255 -60.1623 61.7829 -179.3077 -68.3225 54.43 169.7832 171.9781 -65.2693 50.0839 50.6279 173.3804 -71.2664 60.8816 -179.3477 -59.5593 -179.017 -59.2463 60.5421 -57.7444 62.0263 -178.1853 -58.9927 -178.8087 61.7048 178.4089 58.5929 -60.8935 62.3982 -57.4179 -176.9043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124908 LenC2= 20903 LenP2D= 64014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 9.34D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00120 0.00252 0.00264 0.00278 0.00359 0.00399 0.00408 0.00442 0.00491 0.00597 0.00685 0.00809 0.00877 0.01405 0.01533 0.01834 0.02086 0.02180 0.02415 0.02465 0.02861 0.03180 0.03408 0.03479 0.03663 0.03764 0.03913 0.04059 0.04146 0.04218 0.04381 0.04428 0.04559 0.04609 0.04663 0.04801 0.04880 0.05065 0.05186 0.05268 0.05336 0.05421 0.05464 0.05473 0.05536 0.05549 0.05555 0.05588 0.05613 0.05643 0.05684 0.05750 0.05800 0.05852 0.05951 0.06261 0.06291 0.06764 0.07193 0.08121 0.08157 0.08326 0.08419 0.08490 0.09002 0.09446 0.09857 0.10199 0.11457 0.12178 0.12380 0.12750 0.13432 0.14060 0.14483 0.14822 0.15438 0.15800 0.15876 0.15983 0.15993 0.16003 0.16004 0.16009 0.16018 0.16027 0.16049 0.16140 0.16259 0.16288 0.16562 0.16703 0.17306 0.17523 0.18013 0.19729 0.20240 0.20656 0.22160 0.22428 0.23373 0.24281 0.24900 0.25002 0.25148 0.25650 0.25732 0.26149 0.26238 0.26984 0.27398 0.27738 0.28233 0.28364 0.28541 0.28911 0.29088 0.29309 0.29407 0.29557 0.29785 0.29996 0.30249 0.30846 0.31498 0.31525 0.31613 0.31846 0.31879 0.32007 0.32235 0.32368 0.32473 0.32528 0.32683 0.32731 0.32776 0.32911 0.32956 0.33220 0.33491 0.33739 0.33788 0.33811 0.33975 0.33996 0.34022 0.34046 0.34052 0.34103 0.34160 0.34219 0.34248 0.34358 0.37034 0.41382 0.42355 0.46577 0.47151 0.48418 0.49601 0.87579 1.02104 1.03638 RFO step: Lambda=-3.77506325D-08. 1 2 3 0.00183051 0.00000206 0.00000000 0.00000104 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 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 2.85714 2.61530 2.82456 2.65530 2.77874 1.89065 2.36722 2.36672 2.77835 1.89029 2.36785 2.96965 2.93484 2.92630 2.95929 2.93470 2.92941 2.10079 2.92376 2.97992 2.93518 2.09603 2.09297 2.08070 2.96117 2.92678 2.09540 2.90041 2.08763 2.92480 2.08734 2.08866 2.08602 2.89779 2.92447 2.92176 2.09107 2.08508 2.08838 2.08669 2.08648 2.09085 2.08327 2.08896 2.09525 2.08371 2.87975 2.93683 2.93461 2.08916 2.91630 2.09182 2.09279 2.08868 2.08723 2.08690 2.09009 2.08778 2.09037 1.93472 2.02398 1.83763 1.87024 2.03419 1.76654 1.95598 1.97665 1.89088 1.82776 2.00742 1.80456 1.86807 2.05760 1.88493 1.82537 2.01378 1.94961 1.90650 1.82888 1.88079 1.87808 2.03596 1.87599 1.92000 1.89276 1.88646 1.84309 1.92289 1.96887 1.89190 1.92395 1.87674 1.87635 1.85773 1.90858 1.79771 2.03594 1.93370 1.91405 1.89762 1.92691 1.87845 1.84009 1.97132 1.94934 1.94686 1.90311 1.94420 1.88748 1.91267 1.86689 2.19275 2.19139 1.89904 1.92949 1.86013 1.89425 1.83329 2.01970 1.92022 1.83879 1.92676 1.98396 1.89735 1.95140 1.86502 1.97268 1.91030 1.92702 1.88311 1.88512 1.88300 1.94776 1.95120 1.92087 1.86938 1.88294 1.88907 2.14925 1.93028 2.20346 1.89646 1.94777 1.84376 1.93702 1.92494 1.91177 2.13950 1.94559 2.19800 1.91979 1.90110 1.88116 1.94080 1.91071 1.90926 1.98541 1.89259 1.87993 1.91942 1.91386 1.86867 1.94932 1.91665 1.92762 1.88494 1.89115 1.89272 1.94299 1.93382 1.94401 1.88181 1.88489 1.87348 0.01383 2.22728 -2.02148 2.98439 -0.17748 -2.83912 1.43341 -0.69826 -0.01098 3.11630 2.79600 -1.50405 0.56345 -1.09612 1.04534 3.12172 -1.18216 2.83340 0.91175 2.94903 0.68141 -1.24024 1.00999 -1.25763 3.10391 -0.32441 -2.45301 1.83166 1.71470 -0.41390 -2.41242 -2.54892 1.60567 -0.39285 2.63581 -0.50171 0.44483 -2.69270 -1.61188 1.53379 0.96835 3.06758 -1.14531 -3.04624 -0.94701 1.12329 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0.00001 0.00007 0.00008 0.00006 -0.00002 -0.00001 -0.00002 0.00010 0.00012 0.00016 0.00009 0.00011 0.00015 0.00017 0.00018 0.00022 -0.00040 -0.00046 -0.00039 -0.00042 -0.00048 -0.00041 -0.00049 -0.00055 -0.00047 0.00049 0.00038 0.00046 0.00053 0.00042 0.00051 0.00055 0.00044 0.00052 -0.00041 -0.00048 -0.00046 -0.00036 -0.00043 -0.00041 -0.00035 -0.00041 -0.00039 0.00003 0.00004 0.00007 0.00005 0.00005 0.00009 0.00002 0.00003 0.00007 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00004 0.00001 -0.00033 -0.00038 -0.00042 -0.00028 -0.00033 -0.00036 -0.00035 -0.00040 -0.00043 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 -0.00006 -0.00028 -0.00029 -0.00029 -0.00009 -0.00009 -0.00009 0.00011 0.00025 0.00017 0.00031 0.00012 0.00026 -0.00010 -0.00006 -0.00012 -0.00010 -0.00005 -0.00011 -0.00006 -0.00002 -0.00008 0.00044 0.00052 0.00039 0.00026 0.00034 0.00021 0.00047 0.00033 0.00038 0.00046 0.00032 0.00037 0.00047 0.00033 0.00038 -0.00066 -0.00065 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0.00002 0.00008 0.00007 0.00017 0.00024 0.00018 0.00028 0.00034 0.00029 0.00016 0.00022 0.00016 0.00046 0.00029 0.00047 0.00043 0.00026 0.00044 0.00053 0.00036 0.00054 -0.00030 -0.00037 -0.00029 -0.00030 -0.00037 -0.00029 -0.00035 -0.00042 -0.00034 0.00035 0.00029 0.00033 0.00036 0.00030 0.00034 0.00035 0.00029 0.00033 -0.00022 -0.00034 -0.00028 -0.00017 -0.00029 -0.00023 -0.00014 -0.00026 -0.00020 -0.00014 -0.00011 -0.00009 -0.00013 -0.00010 -0.00008 -0.00014 -0.00012 -0.00010 0.00040 0.00047 0.00036 0.00038 0.00045 0.00034 0.00043 0.00050 0.00039 -0.00017 -0.00026 -0.00026 -0.00015 -0.00023 -0.00023 -0.00018 -0.00027 -0.00027 -0.00028 -0.00033 -0.00034 -0.00025 -0.00030 -0.00030 -0.00035 -0.00040 -0.00041 -0.00015 -0.00014 -0.00015 0.00010 0.00010 0.00009 0.00001 0.00006 0.00011 0.00017 0.00002 0.00008 -0.00006 -0.00003 -0.00008 -0.00005 -0.00003 -0.00008 0.00001 0.00003 -0.00001 0.00039 0.00051 0.00037 0.00019 0.00030 0.00016 0.00043 0.00029 0.00035 0.00041 0.00026 0.00033 0.00042 0.00028 0.00034 -0.00082 -0.00080 -0.00082 -0.00077 -0.00075 -0.00077 -0.00071 -0.00070 -0.00072 -0.00053 -0.00061 -0.00063 -0.00047 -0.00055 -0.00057 -0.00042 -0.00050 -0.00052 2.85709 2.61537 2.82455 2.65528 2.77865 1.89067 2.36724 2.36671 2.77835 1.89030 2.36783 2.96963 2.93483 2.92629 2.95938 2.93471 2.92945 2.10078 2.92376 2.97990 2.93514 2.09604 2.09298 2.08069 2.96110 2.92679 2.09541 2.90045 2.08763 2.92483 2.08731 2.08866 2.08603 2.89781 2.92440 2.92180 2.09106 2.08508 2.08837 2.08669 2.08647 2.09084 2.08328 2.08896 2.09524 2.08371 2.87976 2.93677 2.93465 2.08913 2.91634 2.09180 2.09279 2.08867 2.08724 2.08693 2.09012 2.08778 2.09038 1.93471 2.02416 1.83766 1.87025 2.03423 1.76658 1.95597 1.97663 1.89082 1.82779 2.00738 1.80467 1.86812 2.05758 1.88490 1.82530 2.01386 1.94958 1.90644 1.82885 1.88082 1.87809 2.03593 1.87596 1.91998 1.89276 1.88652 1.84314 1.92283 1.96884 1.89191 1.92405 1.87675 1.87631 1.85773 1.90863 1.79770 2.03591 1.93369 1.91404 1.89766 1.92675 1.87841 1.84009 1.97134 1.94947 1.94684 1.90320 1.94414 1.88746 1.91268 1.86689 2.19276 2.19136 1.89906 1.92955 1.86021 1.89421 1.83329 2.01962 1.92021 1.83884 1.92673 1.98398 1.89739 1.95132 1.86504 1.97265 1.91033 1.92697 1.88315 1.88512 1.88301 1.94783 1.95112 1.92086 1.86945 1.88294 1.88903 2.14926 1.93026 2.20346 1.89639 1.94777 1.84382 1.93705 1.92482 1.91186 2.13956 1.94552 2.19800 1.91980 1.90106 1.88113 1.94091 1.91074 1.90918 1.98534 1.89265 1.88002 1.91931 1.91391 1.86865 1.94927 1.91662 1.92760 1.88499 1.89120 1.89273 1.94297 1.93390 1.94395 1.88185 1.88485 1.87348 0.01353 2.22698 -2.02177 2.98446 -0.17736 -2.83711 1.43548 -0.69622 -0.01080 3.11627 2.79603 -1.50395 0.56356 -1.09612 1.04534 3.12186 -1.18232 2.83320 0.91157 2.94886 0.68120 -1.24044 1.00977 -1.25789 3.10366 -0.32425 -2.45280 1.83185 1.71490 -0.41364 -2.41218 -2.54872 1.60592 -0.39262 2.63614 -0.50163 0.44510 -2.69267 -1.61154 1.53388 0.96843 3.06771 -1.14518 -3.04617 -0.94689 1.12340 -0.93189 1.16739 -3.04550 0.94312 3.10140 -1.10607 3.07997 -1.04494 1.03078 -1.14149 1.01679 3.09250 -2.69327 -0.62718 1.50617 1.35306 -2.86404 -0.73069 -0.74006 1.32603 -2.82381 0.98405 3.10378 -1.18916 3.07026 -1.09320 0.89705 -1.13732 0.98240 2.97265 2.30139 0.16641 -2.03959 0.14993 -1.98506 2.09213 -1.84667 2.30153 0.09554 -0.43475 -2.43498 1.72720 1.75756 -0.24267 -2.36367 -2.52710 1.75585 -0.36515 0.68709 2.77052 -1.45626 -1.49699 0.58644 2.64285 2.74565 -1.45410 0.60230 -1.06431 1.02906 3.12887 1.09330 -3.09652 -0.99671 3.13412 -1.05570 1.04411 2.72904 0.63630 -1.39292 -1.44593 2.74451 0.71530 0.76978 -1.32296 2.93101 2.35936 0.31389 -1.78146 0.31286 -1.73261 2.45523 -1.83452 2.40320 0.30785 -3.01173 -0.94647 1.10827 0.12604 2.19130 -2.03714 -1.77973 1.34087 0.26833 -2.89426 2.45307 -0.70952 -0.85167 -2.99958 1.16163 -3.03194 1.10333 -1.01865 1.17749 -0.97042 -3.09240 2.20187 -1.94995 0.11976 -0.95483 1.17653 -3.03695 -1.11349 1.02778 3.04450 3.06215 -1.07976 0.93695 0.95045 3.09172 -1.17475 1.05497 -3.13752 -1.05094 -3.10967 -1.01898 1.06760 -0.99706 1.09363 -3.10297 -1.01142 -3.10558 1.09335 -3.13798 1.05105 -1.03321 1.09486 -0.99929 -3.08355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.009080 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.151828e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 13 21 14 23 17 47 16 21 22 48 23 9 11 16 19 12 14 28 11 13 17 29 30 31 15 20 32 15 33 18 34 35 36 18 21 22 37 38 39 40 41 42 43 44 45 46 24 25 26 49 27 50 51 52 53 54 55 56 57 1.5119 1.384 1.4947 1.4051 1.4704 1.0005 1.2527 1.2524 1.4702 1.0003 1.253 1.5715 1.5531 1.5485 1.566 1.553 1.5502 1.1117 1.5472 1.5769 1.5532 1.1092 1.1076 1.1011 1.567 1.5488 1.1088 1.5348 1.1047 1.5477 1.1046 1.1053 1.1039 1.5334 1.5476 1.5461 1.1065 1.1034 1.1051 1.1042 1.1041 1.1064 1.1024 1.1054 1.1088 1.1027 1.5239 1.5541 1.5529 1.1055 1.5432 1.1069 1.1075 1.1053 1.1045 1.1043 1.106 1.1048 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 17 22 9 9 9 11 11 16 8 8 8 12 12 14 11 11 11 13 13 17 8 8 8 10 10 30 9 9 9 15 15 20 1 1 1 10 10 15 2 2 2 9 9 18 12 12 12 13 13 35 4 4 8 3 3 3 10 10 21 14 14 14 16 16 37 8 8 8 39 39 40 12 12 12 42 42 43 1 1 5 6 6 6 17 17 45 2 2 7 23 23 23 25 25 26 24 24 24 27 27 50 24 24 24 52 52 53 25 25 25 55 55 56 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 21 23 47 48 11 16 19 16 19 19 12 14 28 14 28 28 13 17 29 17 29 29 10 30 31 30 31 31 15 20 32 20 32 32 10 15 33 15 33 33 9 18 34 18 34 34 13 35 36 35 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125.9359 109.9957 108.925 107.7825 111.1997 109.4758 109.3926 113.7555 108.4375 107.7118 109.9748 109.6563 107.0667 111.6878 109.8158 110.4447 107.9989 108.3552 108.4448 111.3252 110.7999 111.3836 107.82 107.9963 107.3425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 13 13 23 23 23 14 14 47 47 47 48 48 48 11 11 11 16 16 16 19 19 19 9 9 9 16 16 16 19 19 19 9 9 11 11 19 19 9 9 9 11 11 11 16 16 16 8 8 8 14 14 14 28 28 28 8 8 8 12 12 12 28 28 28 13 13 13 17 17 17 29 29 29 11 11 11 17 17 17 29 29 29 11 11 11 13 13 13 29 29 29 9 9 9 20 20 20 32 32 32 9 9 9 15 15 15 32 32 32 1 1 1 10 10 10 33 33 33 2 2 2 9 9 9 34 34 34 4 4 4 8 8 8 3 3 10 10 22 22 3 3 3 10 10 10 21 21 21 2 2 2 7 7 7 23 23 23 26 26 26 49 49 49 23 23 23 25 25 25 49 49 49 24 24 24 50 50 50 51 51 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 13 13 13 21 21 14 14 14 23 23 17 17 17 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 10 15 33 5 17 9 18 34 7 24 10 21 22 17 45 46 12 14 28 12 14 28 12 14 28 10 30 31 10 30 31 10 30 31 4 18 4 18 4 18 39 40 41 39 40 41 39 40 41 15 20 32 15 20 32 15 20 32 2 18 34 2 18 34 2 18 34 8 30 31 8 30 31 8 30 31 1 15 33 1 15 33 1 15 33 3 21 22 3 21 22 3 21 22 13 35 36 13 35 36 13 35 36 42 43 44 42 43 44 42 43 44 12 35 36 12 35 36 12 35 36 16 37 38 16 37 38 16 37 38 14 37 38 14 37 38 1 5 1 5 1 5 6 45 46 6 45 46 6 45 46 25 26 49 25 26 49 27 50 51 27 50 51 27 50 51 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 0.7924 127.6138 -115.8223 170.9931 -10.1688 -162.6693 82.1282 -40.0071 -0.6288 178.5506 160.1991 -86.1756 32.2835 -62.8033 59.8935 178.8614 -67.7331 162.3419 52.2396 168.9669 39.0419 -71.0605 57.8683 -72.0567 177.841 -18.5872 -140.5468 104.9463 98.2448 -23.7148 -138.2217 -146.0424 91.998 -22.5089 151.0209 -28.746 25.4866 -154.2802 -92.3537 87.8795 55.4823 175.7592 -65.6214 -174.5366 -54.2597 64.3597 -53.395 66.8819 -174.4987 54.0267 177.6835 -63.3837 176.4532 -59.89 59.0428 -65.4116 58.2452 177.1781 -154.3396 -35.9517 86.27 77.4997 -164.1124 -41.8908 -42.4329 75.9551 -161.8233 56.3992 177.8546 -68.1171 175.9302 -62.6144 51.4139 -65.1439 56.3115 170.3397 131.8401 9.5175 -116.8786 8.5698 -113.7528 119.8511 -105.8264 131.8511 5.4549 -24.8965 -139.4946 98.9778 100.7105 -13.8876 -135.4153 -144.7844 100.6175 -20.9102 39.375 158.7458 -83.4321 -85.7642 33.6066 151.4287 157.3223 -83.3069 34.5152 -61.0033 58.9339 179.2506 62.6197 -177.4431 -57.1264 179.5471 -60.5157 59.801 156.3723 36.4718 -79.7936 -82.8374 157.2621 40.9967 44.1159 -75.7846 167.95 135.1973 18.0035 -102.0506 17.9396 -99.2543 140.6917 -105.0899 137.7163 17.6623 -172.5512 -54.2206 63.5082 7.2158 125.5464 -116.7247 -101.9713 76.8224 15.3676 -165.8387 140.5494 -40.6569 -48.7937 -171.8615 66.5609 -173.7146 63.2176 -58.3601 67.4647 -55.6031 -177.1808 126.1353 -111.7531 6.8403 -54.7186 67.393 -174.0136 -63.823 58.8712 174.4169 175.4248 -61.881 53.6647 54.4326 177.1268 -67.3275 60.4925 -179.7207 -60.1671 -178.1273 -58.3405 61.2131 -57.0862 62.7006 -177.7458 -57.9202 -177.9016 62.6803 -179.7662 60.2524 -59.1657 62.7549 -57.2265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:27,26,20,19,25,15,18,11,22,24,12,10,13,14,16,9,23,21,8,17,6,4,7,5,3,2,1/CRV:15.3,17.3,18.3,22.1,23.1,24.1/rA:57OOOO1O1OO1CCCCCCCCC3CCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s1s10;s2s9;s12s13;s4s8;s3s10;s14s16;s8;s12;s1s5s17;s6s17;s2s7;s23;s24;s24;s25;s9;s10;s11;s11;s12;s13;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s3;s6;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3305988 0.1007898 0.0937937 -18.77086 -18.76976 -10.03074 -10.02963 -9.99396 -9.98513 -9.97413 -9.96991 -9.96785 -9.93192 -9.92715 -9.92458 -9.92029 -9.91836 -9.91443 -9.90636 -9.90486 -9.90189 -9.89847 -9.89567 -9.88820 -9.88628 -1.03915 -1.03803 -0.99684 -0.97775 -0.96768 -0.95648 -0.94437 -0.80629 -0.76243 -0.75106 -0.74130 -0.71516 -0.69302 -0.67582 -0.66071 -0.64238 -0.62660 -0.61802 -0.60766 -0.58663 -0.57351 -0.55039 -0.53325 -0.52611 -0.51771 -0.50786 -0.49376 -0.47801 -0.47184 -0.46820 -0.46204 -0.44374 -0.43547 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22.41342 22.44671 22.51514 22.52785 22.54710 22.56123 22.58021 22.59498 22.60945 22.63312 22.64769 22.65039 22.66422 22.66728 22.67872 22.69494 22.72429 22.73551 22.76105 41.48083 41.51522 41.53462 41.54118 41.54815 41.56354 41.56935 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 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0.02252 0.02255 0.04079 0.13689 -0.00647 0.02075 -0.01875 0.02488 -0.00873 0.00044 0.00271 -0.01171 0.00656 -0.00125 0.00977 -0.00012 0.00245 0.00090 -0.00023 -0.00377 0.00111 0.00517 -0.00472 0.00839 0.00842 0.00249 -0.00688 -0.00007 0.00549 -0.01302 -0.00695 -0.00766 0.00852 0.00109 0.00075 -0.03899 -0.00729 0.00242 0.03195 0.00034 0.00191 0.01555 -0.00729 0.00038 -0.01262 0.04783 -0.00153 0.01189 0.04025 0.00924 0.01756 0.00608 -0.01697 0.09704 0.06352 -0.02606 0.01919 0.00920 0.03708 -0.00691 -0.01124 -0.01409 -0.03203 -0.02207 -0.01273 0.05059 -0.06411 0.00216 -0.06918 0.03891 0.01492 0.00468 0.06493 -0.00568 0.02491 -0.03044 -0.00243 -0.02267 -0.01995 0.00747 0.01406 0.00325 0.00792 0.02014 -0.01098 0.00017 0.00735 -0.01578 0.00151 -0.00765 -0.00013 0.00330 0.00691 0.02279 0.02025 -0.01473 0.02146 0.00204 -0.01866 -0.00318 0.01595 -0.03339 -0.00819 -0.01022 0.01804 0.01544 -0.03633 0.01479 0.00620 -0.04062 -0.02496 0.03256 0.02729 0.02159 -0.04177 -0.00603 -0.02116 0.04705 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0.00075 0.00100 0.00003 0.00051 0.00204 -0.00557 0.00009 -0.00010 0.00015 0.00000 -0.00021 -0.00001 0.00000 -0.00001 -0.00003 -0.00027 0.00082 -0.00006 0.00019 -0.00004 -0.00017 -0.00024 -0.00003 -0.00011 -0.00003 -0.00030 -0.00043 -0.00002 0.00005 -0.00009 0.00009 0.00003 -0.00005 0.00032 0.00427 0.00016 0.00011 0.00226 0.00002 -0.00001 0.00006 -0.00332 -0.00006 0.00269 -0.00064 0.00131 0.00030 -0.00171 -0.00007 0.00682 0.00139 0.00200 0.00003 0.00057 -0.00083 0.01169 0.01423 -0.02132 0.01205 -0.00394 0.00353 0.00696 -0.00277 -0.00252 0.00538 -0.01096 0.00426 0.00182 -0.00964 0.02079 0.01040 -0.00297 0.02127 0.01726 -0.02139 0.00057 -0.01433 -0.03562 0.02108 -0.00458 -0.05397 0.00194 0.01533 -0.02936 0.03805 0.01112 -0.01489 0.01360 -0.02958 -0.02155 0.04672 0.03723 -0.00488 -0.04807 0.09554 0.02525 0.01024 0.03470 0.12030 -0.00766 0.01770 -0.01292 0.03426 -0.01038 0.00267 0.00314 -0.01718 0.00841 -0.00009 0.01956 -0.00004 -0.00408 0.00909 0.00269 0.07021 -0.01118 -0.06197 0.08816 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0.15349 0.02490 -0.54586 -0.11834 0.07064 -0.04059 0.03167 -0.08392 -0.10709 -0.12787 0.18094 0.06692 0.29634 -0.03731 -0.26153 -0.45676 -0.14502 0.37009 0.40736 0.45785 -0.09229 -0.44849 -0.26058 -0.07328 -0.34702 0.43744 0.12589 -0.24851 -0.80954 -0.11274 0.38277 0.13494 0.31534 -0.04467 0.00483 -0.95450 -0.26377 0.11227 -0.29261 -0.53802 0.36631 0.49551 0.24522 -0.62392 0.15885 0.75053 -0.29372 0.34279 -1.53263 0.30464 -0.03689 -0.61678 0.55295 0.96042 0.88858 0.69763 0.17191 -0.42876 -0.23384 -0.25668 -0.53260 0.23363 -0.00898 0.05197 -0.15416 -0.10291 0.22623 -0.28643 0.12843 0.04347 0.05352 -0.01581 0.21696 0.01545 -0.07111 0.23454 0.07334 0.00569 -0.06144 0.00140 -0.01054 0.00210 -0.08856 0.01328 -0.00138 -0.02628 0.08127 0.00666 -0.00387 -0.13489 -0.01533 0.00438 0.01145 -0.00943 0.00751 -0.00749 -0.00590 0.00042 -0.00166 -0.00765 0.02137 0.00016 0.00695 0.00103 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 1 -4.3654 -0.7237 1.0399 4.5455 -180.2050 -176.0412 -158.3665 5.8171 -7.3116 -11.5609 -8.6674 -4.5036 13.1710 5.8171 -7.3116 -11.5609 -69.5990 47.2721 -36.3261 -37.8150 69.5719 48.6579 19.7923 14.0201 -20.8322 -7.1236 -11503.5374 -2867.4475 -1760.0055 258.6482 -381.2670 101.1205 -42.5931 -195.2609 8.9481 -2427.1737 -2270.9964 -698.1101 -143.4297 -12.7884 -56.0106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.20979999999975 AuxInfo=1/0/N:27,26,20,19,25,15,18,11,22,24,12,10,13,14,16,9,23,21,8,17,6,4,7,5,3,2,1/CRV:15.3,17.3,18.3,22.1,23.1,24.1/rA:57OOOO1O1OO1CCCCCCCCC3CCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s1s10;s2s9;s12s13;s4s8;s3s10;s14s16;s8;s12;s1s5s17;s6s17;s2s7;s23;s24;s24;s25;s9;s10;s11;s11;s12;s13;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s3;s6;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3510970 0.0918137 0.0862456 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= 311 311 311 312 313 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124908 LenC2= 20588 LenP2D= 62794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.09D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 306 307 308 309 310 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1304.38936282584 -1304.35898775717 0.030375068672 -1304.82481764006 -0.465829882886 -1304.72609145000 0.098726190054 -1305.00270803196 -0.276616581958 -1305.03588103987 -0.033173007903 -1305.03649643079 -0.000615390924 -1305.03696712806 -0.000470697267 -1305.03698334996 -0.000016221901 -1305.03739451812 -0.000411168156 -1305.03739956988 -0.000005051769 -1305.03739667759 0.000002892295 -1305.03740220103 -0.000005523446 -1305.03740235014 -0.000000149106 -1305.03740235501 -0.000000004868 -1305.03740235511 -0.000000000106 -1305.03740235518 -0.000000000068 -1305.03740235526 -0.000000000074 -1305.03740236 18 1.300182235203e+03 -8.596874826389e+03 3.217731610182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 402653184 MDV= 402429731 LenX= 402429731 LenY= 402320390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71748679e+00 -2.84707928e-01 4.09127990e-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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.001007427 -0.007747428 -0.006522372 0.003793418 -0.001453613 0.014323988 0.023910262 0.022668077 -0.007430062 0.033220773 0.059001158 0.038924477 0.072172729 -0.023617459 0.009973173 0.030341242 -0.001012328 0.006246417 -0.031724813 -0.007119670 -0.062588395 -0.001551812 -0.002539571 0.010679827 0.002710443 0.002749008 -0.005421371 -0.006583855 0.001301925 0.010369418 0.014748784 0.012460323 -0.006861878 -0.000914904 0.000052717 -0.005938042 -0.008168568 -0.009698618 0.000617802 0.003340979 0.003411968 0.002040935 -0.000403160 -0.000006610 -0.011184500 -0.024923551 -0.052059903 -0.034455874 -0.010478515 -0.012677478 0.003740607 -0.011451614 0.005560260 -0.001143056 -0.000454448 0.002987151 -0.008086278 -0.007758015 -0.002497653 -0.005325981 -0.055367331 0.021766588 0.004012832 -0.011186457 0.005787019 0.002578094 0.019435549 0.003050123 0.059171748 -0.001100216 -0.000735643 0.003448808 -0.007567847 -0.005033917 0.000239059 -0.001021242 -0.010327889 -0.000958996 -0.004649855 0.005940883 0.001269476 -0.000833513 0.004656614 -0.006788768 0.004391584 -0.001143047 -0.003357505 -0.003269743 -0.004467233 -0.002644299 -0.005856370 -0.001072150 0.005206246 0.000622551 -0.001796004 0.006355128 -0.001498269 0.005401841 -0.003784907 0.002422539 -0.000630507 0.001897181 -0.002247520 0.001655210 0.003901290 0.000961510 -0.000239772 0.004599704 0.003645811 -0.001566671 -0.002589043 0.001630804 0.001651468 -0.001710887 -0.006719081 0.001807631 -0.002944459 0.002148976 0.003290517 0.001900522 0.001971482 -0.003079755 -0.001784042 0.001458469 -0.002237221 0.007828802 -0.002170543 0.000159658 -0.000182353 0.002502144 -0.003775231 -0.004039198 -0.005766004 -0.003007915 -0.000459262 -0.004727172 -0.004029729 -0.004201969 -0.007538832 -0.004435625 -0.001024441 -0.000164278 0.000841556 -0.000603603 -0.004825982 -0.000527966 -0.010130117 0.002567699 -0.000307540 0.000376473 0.001601772 -0.000023442 0.000580355 0.005566940 -0.001790524 -0.000724566 -0.002270897 -0.001101372 0.004873720 -0.002181290 0.000719138 -0.003512956 0.003541170 -0.000180422 0.005281584 -0.004996998 0.002018929 0.000512831 0.002672489 0.003000143 -0.004551319 0.072172729 0.014213447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1305.06457748927 -1305.06457950702 -0.000002017748 -1305.06481599282 -0.000236485798 -1305.06481926541 -0.000003272587 -1305.06482058372 -0.000001318318 -1305.06482217056 -0.000001586832 -1305.06482279765 -0.000000627099 -1305.06482280966 -0.000000012004 -1305.06482281005 -0.000000000389 -1305.06482281030 -0.000000000251 -1305.06482281028 0.000000000025 -1305.06482281 11 1.298849441536e+03 -8.494622371708e+03 3.167234551311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 402653184 MDV= 402429731 LenX= 402429731 LenY= 402320390 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 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41.504606 41.524775 41.534672 41.538712 41.553729 41.554136 29.115084 29.115097 29.117029 29.117482 29.118458 29.116616 29.116694 15.955146 15.956232 15.954683 15.957532 15.958577 15.958453 15.958106 15.957117 15.956457 15.956180 15.957392 15.958862 15.954049 15.956036 15.955739 15.955683 15.958445 15.956880 15.956217 15.957440 2.443802 2.473429 2.651441 2.460621 2.682178 2.798863 2.681134 1.410285 1.547299 1.431472 1.462848 1.533631 1.637812 1.400952 1.524075 1.540801 1.496704 1.580606 1.544530 1.501795 1.463196 1.492656 1.558979 1.546799 1.396605 1.636205 1.545499 1.278756 1.485018 1.330389 1.467568 1.326983 1.301423 1.443698 1.463204 1.615074 1.427091 1.586011 1.554164 1.533069 1.383409 1.429523 1.591243 1.314544 1.143711 1.184756 1.696248 1.345463 1.316674 1.457344 1.221590 1.589355 1.516320 1.289055 1.407090 1.533523 1.608179 1.729927 1.449795 1.735462 1.582853 1.445476 1.591917 1.577315 1.428397 1.565747 1.392797 1.637855 1.934800 2.227886 2.285903 2.293817 2.238244 2.386021 2.434714 2.249420 2.020327 2.399823 2.294745 2.075404 1.972941 1.893060 1.353877 1.272253 1.330489 1.254164 1.211294 1.465129 1.176591 1.283453 1.546855 1.263429 1.566705 1.612549 1.225930 1.586426 1.352218 1.315663 1.233191 1.454897 1.443910 1.272024 1.410377 1.439193 1.570427 1.346936 1.301305 1.603925 1.497262 1.444644 1.447997 1.483047 1.298002 1.397719 1.306533 1.441403 1.461357 1.354167 1.399381 1.354215 1.551539 1.396810 1.415111 1.657630 1.409839 1.557645 1.631553 1.717764 1.758434 1.362361 1.579620 1.471842 1.483935 1.650240 1.780322 1.615841 1.742530 1.905361 1.798018 1.715906 1.430891 1.957978 1.645946 1.617030 1.663020 1.975313 1.916037 1.854069 1.711836 1.856461 2.105358 1.931268 1.990927 2.011247 1.916883 1.958212 2.146235 2.246152 2.088335 2.324400 2.154160 2.183193 1.897168 2.207974 2.226670 2.363997 2.152495 2.037784 2.077346 2.308098 2.323199 2.343501 2.222364 2.212031 2.178385 2.697943 2.091847 2.089896 2.430352 2.070221 2.630941 2.044243 2.183101 1.951060 2.233963 1.968247 2.180301 2.082641 2.021243 2.069445 2.213274 2.216570 2.331926 2.109062 2.168428 2.021073 1.981719 2.243200 2.276281 2.326869 2.372886 2.266819 2.578056 2.415630 2.498249 2.555190 2.722127 2.586482 2.603090 2.838674 2.764912 2.829101 2.725046 2.758497 2.805715 2.802044 2.834363 2.904348 2.896234 2.869562 2.935949 2.865682 2.790899 2.928595 2.971740 3.018395 2.932193 2.884549 2.938115 3.032119 2.936846 2.837539 2.819188 2.650173 2.871924 2.884940 2.721569 2.863045 2.643436 2.763824 2.842241 2.705059 2.935154 2.728908 2.873870 2.679592 2.791249 2.721711 2.799781 2.852294 2.769069 2.711643 2.886306 2.719159 2.960487 2.804424 2.830208 2.852639 3.027847 2.946534 2.914395 2.925070 2.975475 3.014693 3.199976 3.151842 3.464309 3.624408 3.548941 4.674665 5.085130 5.060739 5.243709 4.885075 5.150458 5.226375 57.413727 57.407667 57.411007 57.409866 57.407136 57.408102 57.404798 57.405509 57.404613 57.404098 57.393608 57.394336 57.388613 57.378412 57.398010 57.387928 57.391487 57.383266 57.388966 57.400624 105.850472 105.847403 105.845716 105.843877 105.841261 105.841318 105.840907 1.298849441536D+03 PT26578.800S 2017-11-22T18:46:05.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 1.13239 0.85923 0.95466 0.88894 1.00228 1.20328 1.22307 0.14644 0.38130 0.40603 1.13237 0.85925 0.94830 0.89870 1.08999 1.16501 1.18307 0.25135 0.36603 0.37882 1.13227 0.85948 0.93722 0.93032 1.08429 1.15951 1.22080 0.29291 0.38925 0.44093 1.13245 0.85920 0.97693 0.82777 1.30237 1.08449 1.02193 0.37935 0.24736 0.29466 1.13244 0.85922 0.97419 0.82644 1.10749 1.20472 1.10286 0.23320 0.36565 0.38873 1.13229 0.85952 0.94232 0.89958 0.98957 1.15331 1.31661 0.24089 0.37957 0.51959 1.13243 0.85922 0.97095 0.83740 1.21105 1.11580 1.09223 0.40316 0.39558 0.19994 1.17430 0.81377 0.71802 0.55326 0.88021 0.85679 0.86563 0.00080 -0.04385 -0.09222 1.17431 0.81391 0.71813 0.63233 0.84880 0.87773 0.90134 -0.05169 0.06832 0.13504 1.17427 0.81393 0.71828 0.61224 0.86775 0.87173 0.89944 0.06359 0.02034 0.11981 1.17423 0.81405 0.71773 0.68471 0.87560 0.88414 0.91945 0.07840 0.18075 0.24589 1.17430 0.81407 0.72115 0.58432 0.85967 0.87225 0.89378 0.01826 0.02104 0.09171 1.17446 0.81388 0.74564 0.58713 0.75081 0.86085 0.93184 0.03793 0.13751 0.08152 1.17439 0.81389 0.73711 0.62485 0.86026 0.83591 0.86520 0.07324 0.04278 0.15124 1.17425 0.81409 0.72192 0.65945 0.88185 0.93524 0.86138 0.10776 0.21342 0.12174 1.17463 0.81362 0.79385 0.34307 0.92154 0.82290 0.72434 0.11915 0.11610 0.14974 1.17437 0.81380 0.73742 0.53376 0.86648 0.79760 0.88186 0.07724 0.01157 0.05765 1.17420 0.81408 0.72339 0.65159 0.89461 0.88861 0.92802 0.13756 0.13145 0.23132 1.17421 0.81417 0.72312 0.73689 0.93106 0.93147 0.86343 0.26338 0.24907 0.14475 1.17419 0.81421 0.72098 0.73522 0.92207 0.88886 0.92201 0.21072 0.17973 0.22936 1.17457 0.81380 0.80605 0.22740 0.83770 0.87134 0.76687 0.06308 0.13761 0.15170 1.17437 0.81412 0.74422 0.62950 0.72565 0.98253 0.89656 0.06926 0.29642 0.10774 1.17459 0.81379 0.80880 0.24964 0.78910 0.76493 0.91262 0.08468 0.11677 0.04534 1.17428 0.81408 0.72524 0.58779 0.89182 0.87503 0.87415 0.07833 0.00218 0.12452 1.17428 0.81425 0.72512 0.62084 0.85745 0.87701 0.92819 0.11860 0.07580 0.19650 1.17421 0.81429 0.72453 0.70756 0.93138 0.85809 0.93560 0.23707 0.12707 0.22863 1.17421 0.81434 0.72527 0.68294 0.92771 0.87578 0.92109 0.23437 0.13141 0.21943 0.51148 0.24583 0.51351 0.24639 0.50422 0.21616 0.50764 0.23491 0.51428 0.25637 0.51760 0.22782 0.50982 0.19525 0.50835 0.25440 0.51480 0.25782 0.49925 0.22900 0.50632 0.22742 0.51763 0.25189 0.51176 0.23409 0.51485 0.24325 0.51713 0.27456 0.51408 0.21827 0.51443 0.26065 0.51596 0.26460 0.51068 0.23930 0.46288 0.15873 0.47357 0.14868 0.50695 0.25902 0.51025 0.26489 0.51342 0.27587 0.51470 0.26149 0.51319 0.25909 0.51040 0.25264 0.51412 0.27101 0.51361 0.26298 0.51581 0.25600 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.197620 -0.272881 -0.446989 -0.126504 -0.194939 -0.433251 -0.217754 0.273277 -0.118211 -0.161383 -0.574961 -0.050556 -0.121578 -0.178886 -0.491106 0.021058 0.048251 -0.574826 -0.831551 -0.797349 0.149888 -0.440366 0.239736 -0.147413 -0.388050 -0.738428 -0.706545 0.242694 0.240092 0.279624 0.257453 0.229347 0.254578 0.294931 0.237248 0.227378 0.271749 0.266264 0.230482 0.254155 0.241900 0.208304 0.267647 0.224924 0.219436 0.250022 0.378386 0.377745 0.234022 0.224864 0.210716 0.223818 0.227718 0.236963 0.214868 0.223417 0.228191 0.00000 -18.77492 -18.77158 -10.03992 -10.03571 -10.00271 -9.99037 -9.98259 -9.97973 -9.96671 -9.94091 -9.94051 -9.93139 -9.92923 -9.92858 -9.92280 -9.91410 -9.91097 -9.90832 -9.90731 -9.90229 -9.89663 -9.89286 -1.02589 -1.01826 -0.97121 -0.96389 -0.95297 -0.94166 -0.93054 -0.80825 -0.76419 -0.74883 -0.74395 -0.71557 -0.69408 -0.67274 -0.65991 -0.64520 -0.62737 -0.61938 -0.60950 -0.58903 -0.57414 -0.55228 -0.53731 -0.52699 -0.51689 -0.50703 -0.49025 -0.47583 -0.47155 -0.46431 -0.45412 -0.44768 -0.43499 -0.42820 -0.42503 -0.42136 -0.41378 -0.40665 -0.40501 -0.40130 -0.39551 -0.39326 -0.38921 -0.38819 -0.38159 -0.37955 -0.37761 -0.36599 -0.36478 -0.35726 -0.35545 -0.34999 -0.34767 -0.33889 -0.33561 -0.33257 -0.32793 -0.32199 -0.31717 -0.31481 -0.30800 -0.30641 -0.30409 -0.30298 -0.30076 -0.29943 -0.29532 -0.29116 -0.28343 -0.26896 -0.26740 -0.26088 -0.24772 -0.23786 -0.22188 -0.21427 -0.08240 -0.06922 -0.05901 0.01668 0.02974 0.03754 0.04770 0.05654 0.06312 0.06629 0.07669 0.07743 0.08343 0.08990 0.09192 0.09614 0.09921 0.10243 0.11115 0.11226 0.11477 0.11729 0.12256 0.12483 0.12744 0.13002 0.13073 0.13565 0.13728 0.14040 0.14500 0.14904 0.15200 0.15558 0.15746 0.16234 0.16568 0.17110 0.17431 0.17629 0.17821 0.18283 0.18633 0.18850 0.19118 0.19441 0.19954 0.20317 0.20737 0.21255 0.21717 0.22002 0.22189 0.23188 0.23621 0.23702 0.24374 0.24945 0.25804 0.25975 0.26901 0.27047 0.27756 0.27882 0.28068 0.28580 0.29698 0.30324 0.31117 0.31581 0.31945 0.32183 0.32511 0.33644 0.33893 0.34570 0.34888 0.35162 0.35725 0.36066 0.36597 0.37098 0.37800 0.38721 0.39489 0.39610 0.39953 0.40729 0.41124 0.41613 0.42574 0.43034 0.44162 0.45054 0.45424 0.46313 0.46840 0.47126 0.47661 0.47909 0.48215 0.49595 0.50013 0.50717 0.51282 0.51983 0.52097 0.52693 0.53611 0.54316 0.55146 0.56095 0.57887 0.58871 0.59935 0.63268 0.63986 0.64766 0.65611 0.65803 0.66879 0.69041 0.70173 0.72257 0.72864 0.73689 0.74916 0.76363 0.77003 0.78880 0.81177 0.82320 0.82673 0.83527 0.83839 0.85185 0.85357 0.85851 0.87273 0.87558 0.88509 0.89378 0.89836 0.91795 0.92597 0.93600 0.93778 0.94769 0.95580 0.96295 0.97624 0.98229 0.98849 0.99766 1.01686 1.02447 1.02687 1.04113 1.04435 1.04848 1.06205 1.06824 1.08401 1.08945 1.09848 1.10096 1.10590 1.11470 1.12264 1.13175 1.13641 1.14314 1.15508 1.17000 1.19419 1.20027 1.21070 1.21496 1.22490 1.23508 1.24961 1.26503 1.27926 1.30113 1.33342 1.34679 1.35439 1.37952 1.40907 1.44681 1.49700 1.55759 1.60212 1.62605 1.68483 1.72051 1.73036 1.77089 1.79859 1.80422 22.37922 22.39696 22.43305 22.49763 22.52544 22.54436 22.56157 22.57012 22.58681 22.60519 22.61219 22.63489 22.63882 22.65169 22.65863 22.66513 22.67797 22.70996 22.71944 22.74967 41.47450 41.50461 41.52478 41.53467 41.53871 41.55373 41.55414 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82216 -18.81823 -18.77824 -18.77708 -18.77618 -18.77492 -18.77158 -10.03992 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 1.13245 0.85919 0.95781 0.89974 1.00588 1.18789 1.20929 0.18088 0.36524 0.40835 1.13243 0.85920 0.95143 0.91417 1.00970 1.19517 1.20326 0.17687 0.41241 0.42308 1.13236 0.85941 0.94334 0.93827 1.05422 1.26225 1.11724 0.27713 0.47449 0.39464 1.13254 0.85913 0.97971 0.85353 1.29546 1.05760 1.01526 0.39822 0.25532 0.31937 1.13253 0.85916 0.97525 0.85887 1.06663 1.26749 1.04288 0.26207 0.40948 0.36774 1.13236 0.85947 0.94548 0.91451 0.98634 1.11694 1.33166 0.28301 0.34063 0.53512 1.13253 0.85914 0.97532 0.85745 1.26510 1.06879 1.04449 0.41807 0.30844 0.30911 1.17436 0.81378 0.71728 0.57218 0.87363 0.84782 0.85702 0.00595 -0.02946 -0.08115 1.17432 0.81392 0.71622 0.65127 0.84601 0.87000 0.90507 -0.03174 0.03295 0.14246 1.17430 0.81396 0.71825 0.61970 0.86083 0.85899 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0.81382 0.80900 0.27675 0.80264 0.82323 0.79487 0.05343 0.08380 0.11204 1.17431 0.81408 0.72554 0.59763 0.88963 0.86133 0.87991 0.08595 0.06205 0.08327 1.17431 0.81427 0.72518 0.62506 0.86932 0.89446 0.88776 0.14545 0.12040 0.11658 1.17425 0.81431 0.72484 0.71029 0.91240 0.89056 0.90049 0.21782 0.18338 0.18272 1.17425 0.81436 0.72390 0.69242 0.91349 0.89850 0.89354 0.22087 0.18234 0.17850 0.51573 0.25001 0.51531 0.23284 0.50825 0.22204 0.51181 0.21746 0.51758 0.26169 0.52005 0.23553 0.51294 0.21732 0.50985 0.25743 0.51559 0.24769 0.50148 0.24124 0.50422 0.21163 0.51306 0.25621 0.50910 0.24002 0.51108 0.25236 0.51132 0.27418 0.51228 0.25247 0.51127 0.27203 0.51240 0.27565 0.51273 0.23325 0.46866 0.15702 0.46826 0.15400 0.51317 0.25428 0.51082 0.26551 0.51368 0.28068 0.51056 0.27014 0.51005 0.26539 0.50814 0.25542 0.51041 0.27940 0.51029 0.26746 0.51141 0.26716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.206715 -0.277730 -0.453342 -0.166138 -0.242092 -0.445520 -0.238430 0.248597 -0.120480 -0.178280 -0.574153 -0.099326 -0.092452 -0.136900 -0.463487 0.044293 0.028426 -0.542550 -0.796750 -0.741083 0.194818 -0.417678 0.255728 -0.173699 -0.372798 -0.711058 -0.692168 0.234263 0.251849 0.269718 0.270733 0.220735 0.244416 0.269736 0.232721 0.236723 0.257283 0.284146 0.230725 0.250876 0.236552 0.214495 0.235255 0.216698 0.211948 0.254021 0.374321 0.377739 0.232550 0.223662 0.205646 0.219296 0.224554 0.236436 0.210193 0.222247 0.221431 0.00000 -1.91522629e+00 -6.30184073e-01 -1.57995457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8680 -1.6018 -0.4016 5.1405 -187.0777 -179.3668 -157.5204 14.8476 -12.0493 -2.4959 -12.4228 -4.7118 17.1345 14.8476 -12.0493 -2.4959 -121.8010 42.1366 -49.4034 -46.6664 21.6825 -0.7926 10.5449 12.7239 -44.0674 -4.0495 -13134.3177 -2707.3407 -1690.6064 293.2618 -815.5951 20.0757 -52.4869 -289.6617 -45.6576 -2691.5014 -2477.1187 -696.0646 -18.2876 -153.1598 -63.9268 0 -1305.0648228 5.804E-9 1.388E-5 -9.2360132,-3.5030893,12.7391025,11.0388312,-8.9583963,-1.8556633 C01 [X(C20H30O7)] -1.9152263 -0.6301841 -0.1579955 @ -0.000043380 -0.000009261 -0.000007458 -0.000016003 0.000002974 -0.000005114 -0.000021029 -0.000019456 0.000055660 0.000005101 0.000017516 0.000006977 -0.000005591 0.000004259 -0.000002426 -0.000007265 -0.000008335 -0.000009913 0.000006031 -0.000016000 0.000004663 0.000000690 -0.000019574 0.000028597 0.000010218 0.000019759 0.000005356 -0.000005577 -0.000011489 0.000007219 0.000016842 0.000005566 -0.000005631 0.000018392 -0.000009189 -0.000003785 0.000025776 -0.000017753 0.000011436 -0.000004210 -0.000004701 -0.000009821 -0.000023207 0.000004490 -0.000012509 0.000010288 -0.000023232 -0.000007506 0.000022684 -0.000003819 -0.000092256 -0.000002656 0.000010254 0.000013680 0.000004990 0.000011361 -0.000035099 -0.000005066 -0.000003056 0.000008011 0.000024753 0.000028950 0.000011112 0.000003911 0.000008221 0.000039533 0.000000534 0.000023353 0.000010315 -0.000000641 0.000011874 0.000016210 0.000011477 -0.000014790 -0.000022700 0.000011703 -0.000024074 -0.000010331 -0.000018021 0.000014330 0.000007951 -0.000005423 -0.000004123 -0.000003964 0.000000992 0.000002920 -0.000001181 -0.000005463 0.000002478 0.000004066 -0.000006921 -0.000000101 -0.000004298 -0.000003960 -0.000000039 -0.000003354 -0.000003665 0.000001528 -0.000002346 -0.000006106 -0.000009173 0.000009779 0.000005169 -0.000000571 0.000001129 -0.000007873 0.000003159 -0.000006835 0.000000202 0.000002327 -0.000000399 0.000004718 -0.000001810 0.000001055 0.000002220 -0.000003096 0.000004154 0.000001788 -0.000003182 -0.000002932 -0.000002312 -0.000001871 0.000003817 -0.000002215 -0.000003470 -0.000001037 0.000000106 0.000005549 -0.000002726 -0.000001591 0.000001401 0.000001526 0.000007454 -0.000002994 -0.000007931 -0.000003535 -0.000001935 -0.000020471 0.000005217 -0.000001450 -0.000009545 0.000001871 -0.000009077 -0.000005840 -0.000011674 0.000006439 -0.000003371 -0.000000363 -0.000001288 0.000016475 -0.000000212 0.000004493 0.000004377 -0.000002628 0.000012766 0.000004624 -0.000000866 0.000001473 0.000010191 -0.000008998 0.000010779 0.000002901 0.000011500 -0.000002265 0.000006637 0.000003555 0.000011484 0.000002977 0.000008274 0.000001472 0.000000354 352.20979999999975 AuxInfo=1/0/N:27,26,20,19,25,15,18,11,22,24,12,10,13,14,16,9,23,21,8,17,6,4,7,5,3,2,1/CRV:15.3,17.3,18.3,22.1,23.1,24.1/rA:57OOOO1O1OO1CCCCCCCCC3CCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s1s10;s2s9;s12s13;s4s8;s3s10;s14s16;s8;s12;s1s5s17;s6s17;s2s7;s23;s24;s24;s25;s9;s10;s11;s11;s12;s13;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s3;s6;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000216331 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H30O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:27,26,20,19,25,15,18,11,22,24,12,10,13,14,16,9,23,21,8,17,6,4,7,5,3,2,1/CRV:15.3,17.3,18.3,22.1,23.1,24.1/rA:57OOOO1O1OO1CCCCCCCCC3CCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s1s10;s2s9;s12s13;s4s8;s3s10;s14s16;s8;s12;s1s5s17;s6s17;s2s7;s23;s24;s24;s25;s9;s10;s11;s11;s12;s13;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s3;s6;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14318.inp" -scrdir="/scratch/" chk=000216331-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 000216331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000075 0.072290 0.022841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.620382e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2723.4735302691 330 768 330 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C20H30O7 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 0 352.20979999999975 AuxInfo=1/0/N:27,26,20,19,25,15,18,11,22,24,12,10,13,14,16,9,23,21,8,17,6,4,7,5,3,2,1/CRV:15.3,17.3,18.3,22.1,23.1,24.1/rA:57OOOO1O1OO1CCCCCCCCC3CCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s9;s1s10;s2s9;s12s13;s4s8;s3s10;s14s16;s8;s12;s1s5s17;s6s17;s2s7;s23;s24;s24;s25;s9;s10;s11;s11;s12;s13;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s3;s6;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3510970 0.0918137 0.0862456 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= 24753 NPrTT= 124908 LenC2= 20588 LenP2D= 62794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.09D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 306 307 308 309 310 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1304.42660006932 -1304.62365875083 -0.197058681504 -1304.74508648966 -0.121427738827 -1303.70469792617 1.040388563488 -1304.98217015747 -1.277472231298 -1305.05786144378 -0.075691286312 -1305.06404971533 -0.006188271556 -1305.06442874181 -0.000379026478 -1305.06448449194 -0.000055750130 -1305.06450077134 -0.000016279395 -1305.06483472490 -0.000333953568 -1305.06484127853 -0.000006553624 -1305.06483636504 0.000004913486 -1305.06484200658 -0.000005641533 -1305.06484221207 -0.000000205491 -1305.06484221372 -0.000000001653 -1305.06484221390 -0.000000000183 -1305.06484221403 -0.000000000131 -1305.06484221407 -0.000000000037 -1305.06484221 19 1.298849341556e+03 -8.494622072714e+03 3.167234358675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 402653184 MDV= 402429179 LenX= 402429179 LenY= 402319838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652280 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= 710000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 2.80D+02 4.64D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 1.19D+02 2.69D+00. 171 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 2.28D-01 3.84D-02. 171 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 1.04D-04 6.58D-04. 97 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 1.08D-08 7.07D-06. 7 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 8.87D-13 7.80D-08. 2 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 1.26D-15 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 790 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.500 7.075 215.057 6.653 3.218 191.552 424.702 5.453 369.020 27.074 -6.547 342.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14445.900S 2017-11-22T19:46:35.000+01:00 -18.82216 -18.81824 -18.77824 -18.77708 -18.77617 -18.77491 -18.77159 -10.03992 -10.03573 -10.00271 -9.99037 -9.98259 -9.97972 -9.96670 -9.94090 -9.94051 -9.93139 -9.92923 -9.92860 -9.92281 -9.91411 -9.91097 -9.90832 -9.90730 -9.90229 -9.89664 -9.89286 -1.02589 -1.01827 -0.97120 -0.96389 -0.95297 -0.94167 -0.93054 -0.80825 -0.76419 -0.74883 -0.74396 -0.71556 -0.69408 -0.67274 -0.65991 -0.64520 -0.62737 -0.61938 -0.60951 -0.58903 -0.57414 -0.55228 -0.53732 -0.52699 -0.51689 -0.50703 -0.49025 -0.47583 -0.47155 -0.46431 -0.45412 -0.44767 -0.43499 -0.42820 -0.42504 -0.42137 -0.41378 -0.40665 -0.40501 -0.40130 -0.39551 -0.39326 -0.38920 -0.38819 -0.38159 -0.37956 -0.37761 -0.36600 -0.36478 -0.35727 -0.35546 -0.35000 -0.34767 -0.33889 -0.33561 -0.33258 -0.32793 -0.32199 -0.31718 -0.31481 -0.30801 -0.30641 -0.30409 -0.30298 -0.30076 -0.29943 -0.29532 -0.29116 -0.28343 -0.26896 -0.26741 -0.26088 -0.24772 -0.23786 -0.22188 -0.21427 -0.08240 -0.06924 -0.05901 0.01668 0.02973 0.03753 0.04770 0.05652 0.06312 0.06629 0.07670 0.07742 0.08343 0.08989 0.09191 0.09614 0.09921 0.10242 0.11115 0.11225 0.11476 0.11729 0.12256 0.12483 0.12744 0.13001 0.13072 0.13565 0.13728 0.14040 0.14499 0.14904 0.15200 0.15558 0.15746 0.16234 0.16567 0.17110 0.17431 0.17629 0.17821 0.18283 0.18633 0.18849 0.19118 0.19441 0.19954 0.20316 0.20737 0.21254 0.21717 0.22002 0.22188 0.23188 0.23621 0.23703 0.24373 0.24945 0.25804 0.25975 0.26900 0.27047 0.27756 0.27883 0.28067 0.28580 0.29696 0.30324 0.31116 0.31580 0.31945 0.32182 0.32510 0.33644 0.33893 0.34570 0.34889 0.35161 0.35725 0.36066 0.36596 0.37097 0.37799 0.38720 0.39489 0.39610 0.39955 0.40728 0.41124 0.41614 0.42574 0.43038 0.44161 0.45056 0.45421 0.46311 0.46839 0.47126 0.47659 0.47908 0.48214 0.49592 0.50012 0.50717 0.51280 0.51982 0.52095 0.52692 0.53609 0.54313 0.55146 0.56094 0.57887 0.58867 0.59934 0.63266 0.63986 0.64765 0.65609 0.65802 0.66876 0.69040 0.70170 0.72257 0.72865 0.73689 0.74913 0.76362 0.77003 0.78875 0.81177 0.82320 0.82672 0.83528 0.83838 0.85185 0.85357 0.85851 0.87273 0.87558 0.88509 0.89378 0.89836 0.91795 0.92597 0.93600 0.93779 0.94769 0.95580 0.96294 0.97623 0.98228 0.98848 0.99766 1.01686 1.02447 1.02688 1.04113 1.04436 1.04848 1.06206 1.06824 1.08401 1.08945 1.09847 1.10096 1.10589 1.11470 1.12266 1.13175 1.13641 1.14313 1.15508 1.17000 1.19419 1.20027 1.21069 1.21496 1.22490 1.23507 1.24961 1.26502 1.27925 1.30113 1.33342 1.34679 1.35439 1.37952 1.40907 1.44679 1.49699 1.55758 1.60212 1.62605 1.68484 1.72048 1.73034 1.77090 1.79857 1.80421 22.37922 22.39695 22.43305 22.49763 22.52544 22.54436 22.56157 22.57012 22.58680 22.60519 22.61219 22.63489 22.63882 22.65169 22.65863 22.66513 22.67796 22.70996 22.71944 22.74967 41.47451 41.50461 41.52477 41.53467 41.53871 41.55372 41.55413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.206701 -0.277640 -0.453384 -0.166164 -0.242066 -0.445529 -0.238328 0.248228 -0.119980 -0.178697 -0.574096 -0.099812 -0.092231 -0.136873 -0.463507 0.044428 0.028794 -0.542505 -0.796774 -0.740948 0.194603 -0.417717 0.255339 -0.173531 -0.372711 -0.711120 -0.692173 0.234157 0.251944 0.269702 0.270772 0.220839 0.244412 0.269747 0.232721 0.236755 0.257290 0.284133 0.230778 0.250892 0.236585 0.214477 0.235256 0.216694 0.211949 0.254008 0.374320 0.377744 0.232530 0.223632 0.205620 0.219309 0.224552 0.236442 0.210175 0.222245 0.221417 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 O O O C C C C C C C C C C C C C C C C C C C C -0.206701 -0.277640 -0.079064 -0.166164 -0.242066 -0.067785 -0.238328 0.248228 0.114178 0.073247 -0.033622 0.121028 0.152180 0.132874 0.005968 0.044428 0.028794 -0.001082 -0.078520 -0.074522 0.194603 0.048240 0.255339 0.058999 0.056541 -0.030817 -0.038337 0.00000 -1.93143433e+00 -5.99879580e-01 -1.54538838e-02 2.85499559e+02 7.07472061e+00 2.15057441e+02 6.65308177e+00 3.21789482e+00 1.91551560e+02 -2.1184 -0.0007 -0.0004 0.0009 6.6895 13.0319 18.2569 22.2640 29.1244 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1635 22.1891 29.1047 30.8190 44.5956 63.8352 79.4377 91.1102 97.0687 118.9977 131.5366 142.4341 161.2453 165.5548 180.4764 188.2810 192.5922 204.3782 225.4805 232.0092 234.4406 244.2315 255.4769 261.5799 269.4472 287.8429 305.1759 309.6046 313.6980 326.6611 345.7605 360.3849 376.3857 385.3742 403.5078 423.4857 432.2437 488.0741 497.2339 509.0379 531.6283 556.0509 575.9547 588.4881 597.1891 618.5588 640.5621 646.7693 689.4001 700.2343 703.7282 713.5224 734.7072 744.6161 785.3164 799.8272 821.5119 830.5685 835.8335 859.3756 871.4794 887.0910 909.2802 931.8968 940.9937 957.7440 960.7225 966.5876 971.1951 983.3255 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