Gaussian 09 GINC-KIMIK2026 CBGUSER 000247286 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:19,20,15,12,13,17,21,16,18,11,9,22,5,6,10,14,4,7,8,3,1,2/rA:54OOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s1s4;s8s10;s5;s6;s2s8;s9s12;s7;s13s14;s9;s7;s8;s16;s3s18s21;s4;s5;s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16858.inp" -scrdir="/scratch/" chk=000247286.chk nprocshared=4 mem=7GB #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 000247286 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 10 52 14 53 22 54 5 7 10 23 6 12 24 8 13 25 9 16 19 11 14 20 15 18 26 11 27 28 29 15 30 31 17 32 33 17 34 35 36 21 37 38 39 40 22 41 42 43 44 45 46 47 48 22 49 50 51 1.4343 0.9877 1.4236 0.9768 1.4468 0.9717 1.5543 1.5588 1.5519 1.1252 1.5354 1.5406 1.1142 1.5589 1.5395 1.1226 1.5657 1.5534 1.5408 1.5334 1.5667 1.5353 1.5404 1.54 1.1185 1.5453 1.1197 1.1056 1.1094 1.5313 1.1063 1.1073 1.5449 1.101 1.1022 1.5517 1.111 1.1064 1.1076 1.5277 1.1089 1.1076 1.1018 1.1018 1.534 1.1091 1.1041 1.0937 1.1007 1.0937 1.095 1.0979 1.1009 1.5323 1.1071 1.1081 1.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 10 14 22 5 5 5 7 7 10 4 4 4 6 6 12 5 5 5 8 8 13 4 4 4 9 9 16 6 6 6 11 11 14 7 7 7 15 15 18 1 1 1 4 4 11 8 8 8 10 10 28 5 5 5 15 15 30 6 6 6 17 17 32 2 2 2 8 8 17 9 9 9 12 12 35 7 7 7 21 21 37 13 13 13 14 14 39 9 9 9 22 22 41 7 7 7 43 43 44 8 8 8 46 46 47 16 16 16 22 22 49 3 3 3 18 18 21 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 52 53 54 7 10 23 10 23 23 6 12 24 12 24 24 8 13 25 13 25 25 9 16 19 16 19 19 11 14 20 14 20 20 15 18 26 18 26 26 4 11 27 11 27 27 10 28 29 28 29 29 15 30 31 30 31 31 17 32 33 32 33 33 8 17 34 17 34 34 12 35 36 35 36 36 21 37 38 37 38 38 14 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 22 49 50 49 50 50 18 21 51 21 51 51 110.5285 111.8151 110.9876 111.2295 113.729 106.5623 113.8969 105.8875 104.711 107.3662 110.7766 109.4151 110.3389 110.3769 108.5647 111.2409 119.6262 106.9817 104.0098 107.8293 106.5997 109.1745 110.9968 112.0718 108.7499 108.531 107.2258 107.9301 100.1829 113.6349 114.8315 110.8296 109.1237 111.0425 112.3537 107.3604 110.4329 107.833 107.6047 113.4518 109.0824 100.509 114.5491 109.0823 109.198 112.8944 110.416 110.1099 109.2991 108.5133 105.3124 111.9876 109.5748 110.0211 109.625 109.6754 105.7665 104.1742 111.774 111.5928 111.6737 111.3515 106.3959 114.4188 111.9176 101.4812 105.0219 112.0092 112.2508 112.5796 109.8641 109.2138 109.6437 109.7453 105.5532 113.7817 109.4083 109.0391 109.8753 109.3972 104.9629 106.9974 111.5919 111.3499 110.6907 110.5482 105.7229 111.3115 110.2535 109.9126 109.0836 110.4697 105.6557 111.9118 110.5993 111.8587 107.472 107.5854 107.1798 111.9664 110.67 111.7357 108.4241 106.7601 107.0574 110.3614 110.7462 111.4232 109.75 109.3391 105.0874 109.5911 103.781 107.6746 112.1126 111.5251 111.7631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 52 52 52 53 53 53 54 54 54 7 7 7 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 25 25 25 5 5 5 8 8 8 25 25 25 4 4 4 16 16 16 19 19 19 4 4 4 9 9 9 19 19 19 4 4 4 9 9 9 16 16 16 6 6 6 14 14 14 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 11 11 11 14 14 14 7 7 7 18 18 18 26 26 26 7 7 7 15 15 15 26 26 26 1 1 1 4 4 4 27 27 27 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 2 2 2 8 8 8 34 34 34 7 7 7 37 37 37 38 38 38 9 9 9 41 41 41 42 42 42 16 16 16 49 49 49 50 50 50 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 10 10 10 14 14 14 22 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 4 11 27 8 17 34 18 21 51 6 12 24 6 12 24 6 12 24 9 16 19 9 16 19 9 16 19 1 11 27 1 11 27 1 11 27 8 13 25 8 13 25 8 13 25 15 30 31 15 30 31 15 30 31 11 14 20 11 14 20 11 14 20 17 32 33 17 32 33 17 32 33 15 18 26 15 18 26 15 18 26 21 37 38 21 37 38 21 37 38 43 44 45 43 44 45 43 44 45 10 28 29 10 28 29 10 28 29 2 17 34 2 17 34 2 17 34 46 47 48 46 47 48 46 47 48 12 35 36 12 35 36 12 35 36 22 41 42 22 41 42 22 41 42 8 28 29 8 28 29 8 28 29 9 35 36 9 35 36 9 35 36 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 22 49 50 22 49 50 22 49 50 3 21 51 3 21 51 3 21 51 3 18 51 3 18 51 3 18 51 64.8351 -64.1625 -178.8749 60.139 -59.1688 -179.0511 58.627 178.5407 -62.8503 177.4454 56.9046 -62.7499 -52.3533 -172.894 67.4514 62.4895 -58.0513 -177.7058 -57.7635 -177.6303 62.508 172.1229 52.2562 -67.6056 57.6103 -62.2565 177.8818 -81.3497 44.8023 167.5228 47.5084 173.6604 -63.6191 162.7157 -71.1324 51.5882 63.5029 -175.1756 -54.0246 -175.6796 -54.3582 66.7928 -55.6864 65.635 -173.214 -54.0508 -175.9215 68.1973 -172.8081 65.3212 -50.56 66.1125 -55.7582 -171.6394 -65.0864 174.4778 58.2505 164.8518 44.4161 -71.8112 51.9256 -68.5101 175.2626 -160.6183 78.6469 -40.3651 -35.7673 -156.5022 84.4858 78.0407 -42.6941 -161.7061 56.3368 -67.9026 173.986 177.5794 53.3401 -64.7714 -66.0855 169.6752 51.5637 65.6514 -57.658 -171.9365 -54.4682 -177.7775 67.944 -171.6385 65.0522 -49.2263 -51.4903 68.3053 -172.3035 69.1548 -171.0496 -51.6583 -173.5314 -53.7359 65.6554 53.9503 -68.7329 175.3952 164.7113 42.0282 -73.8437 -71.0753 166.2415 50.3696 -159.2028 -36.0902 86.0066 85.4715 -151.4159 -29.3191 -39.6387 83.4739 -154.4292 54.2439 175.3352 -65.4613 175.9819 -62.9267 56.2767 -56.6103 64.481 -176.3155 -55.0078 -177.5111 67.1594 70.3151 -52.1882 -167.5177 -172.3691 65.1276 -50.2019 -54.9097 66.2899 -177.632 -179.4861 -58.2864 57.7916 63.0573 -175.7431 -59.665 82.7856 -153.9099 -39.5584 -45.6021 77.7025 -167.9461 -168.26 -44.9555 69.396 53.7404 176.3676 -68.1261 175.5824 -61.7904 53.7159 -68.7047 53.9225 169.4288 12.5057 133.7255 -108.3954 133.3077 -105.4725 12.4066 -107.9096 13.3102 131.1893 139.8599 18.0716 -98.7313 15.1548 -106.6335 136.5636 -106.7849 131.4268 14.6239 55.8338 177.5701 -65.8387 178.8883 -59.3755 57.2158 -66.381 55.3553 171.9465 169.993 55.314 -70.8763 48.112 -66.567 167.2428 -67.6055 177.7155 51.5252 -173.2653 -55.0808 70.98 64.411 -177.4045 -51.3437 -50.3671 67.8173 -166.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 17669 LenP2D= 56338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.90D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00247 0.00278 0.00431 0.00477 0.00480 0.00517 0.00597 0.00771 0.01039 0.01063 0.01225 0.01245 0.01333 0.01459 0.01790 0.01972 0.02240 0.02337 0.02737 0.02986 0.03389 0.03539 0.03621 0.03759 0.03911 0.04009 0.04114 0.04238 0.04295 0.04404 0.04445 0.04587 0.04635 0.04735 0.04754 0.04809 0.04842 0.04878 0.04956 0.04984 0.05106 0.05196 0.05289 0.05332 0.05348 0.05385 0.05451 0.05484 0.05555 0.05597 0.05641 0.05786 0.05855 0.06158 0.06184 0.06704 0.06883 0.06946 0.07228 0.07249 0.07307 0.07532 0.07897 0.07974 0.08180 0.08252 0.08289 0.08385 0.08458 0.08654 0.08674 0.09248 0.09396 0.10089 0.10872 0.11893 0.12024 0.12896 0.13745 0.14020 0.14401 0.15376 0.15729 0.15854 0.15925 0.15997 0.16000 0.16001 0.16006 0.16017 0.16049 0.16412 0.17087 0.17375 0.17839 0.18982 0.19332 0.20508 0.21691 0.23234 0.23841 0.24615 0.26128 0.26404 0.26613 0.26790 0.27345 0.27615 0.27662 0.27958 0.28024 0.28363 0.28430 0.28545 0.28678 0.28768 0.28873 0.29130 0.29651 0.31149 0.31275 0.31518 0.31653 0.31811 0.32229 0.32437 0.32494 0.32677 0.32782 0.32800 0.32836 0.32860 0.32876 0.32914 0.32962 0.32992 0.32996 0.33087 0.33227 0.33408 0.33442 0.33478 0.33528 0.33617 0.33864 0.34184 0.34206 0.34450 0.34517 0.38727 0.39317 0.41187 0.50083 0.51762 0.52820 RFO step: Lambda=-9.71129114D-07. 1 2 3 0.00220247 0.00000306 0.00000000 0.00000296 0.00000189 0.00000189 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 2.80642 1.86824 2.77268 1.87284 2.79286 1.87338 2.96526 2.98262 2.95764 2.10427 2.91533 2.93133 2.09887 2.94312 2.93420 2.10925 2.97872 2.95210 2.94377 2.91891 2.95434 2.93902 2.93004 2.93897 2.10333 2.93839 2.08722 2.09846 2.08996 2.92023 2.09271 2.09791 2.95975 2.08571 2.09231 2.96368 2.08860 2.09544 2.09293 2.91961 2.08795 2.09931 2.09289 2.08545 2.91239 2.09075 2.09949 2.08681 2.08268 2.09305 2.09211 2.08718 2.09022 2.89748 2.08949 2.09237 2.10713 1.90577 1.89782 1.89655 1.96110 2.00489 1.81565 2.01024 1.85482 1.78920 1.90247 1.92222 1.92202 1.93317 1.90180 1.88208 1.98250 2.09157 1.85039 1.81713 1.84316 1.86227 1.89588 1.95073 1.96940 1.89010 1.89613 1.85943 1.88767 1.73782 1.97437 2.00082 1.96069 1.89269 1.94626 1.97171 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0.00120 0.00057 -0.00062 -0.00042 -0.00060 -0.00072 -0.00052 -0.00071 -0.00120 -0.00100 -0.00119 -0.00070 -0.00083 -0.00084 -0.00127 -0.00139 -0.00141 -0.00111 -0.00124 -0.00125 0.00249 0.00283 0.00299 0.00292 0.00326 0.00343 0.00304 0.00338 0.00354 0.00140 0.00203 0.00170 0.00117 0.00180 0.00147 0.00177 0.00240 0.00207 -0.00164 -0.00144 -0.00140 -0.00085 -0.00065 -0.00060 -0.00106 -0.00086 -0.00081 -0.00033 -0.00033 -0.00049 -0.00112 -0.00112 -0.00128 -0.00107 -0.00107 -0.00123 -0.00001 -0.00033 -0.00019 0.00016 -0.00016 -0.00002 -0.00028 -0.00060 -0.00046 0.00059 -0.00053 -0.00034 0.00052 -0.00060 -0.00041 0.00102 -0.00010 0.00009 -0.00328 -0.00318 -0.00386 -0.00325 -0.00316 -0.00384 -0.00353 -0.00343 -0.00411 -0.00115 -0.00121 -0.00126 -0.00201 -0.00207 -0.00213 -0.00140 -0.00146 -0.00152 -0.00126 -0.00130 -0.00116 -0.00053 -0.00058 -0.00043 -0.00105 -0.00110 -0.00095 0.00167 0.00171 0.00173 0.00124 0.00128 0.00130 0.00176 0.00180 0.00182 0.00052 0.00043 0.00072 0.00023 0.00014 0.00043 0.00056 0.00047 0.00076 -0.00322 -0.00397 -0.00412 -0.00399 -0.00474 -0.00489 -0.00388 -0.00463 -0.00479 0.00165 0.00238 0.00241 0.00239 0.00312 0.00316 0.00267 0.00340 0.00344 -0.00078 -0.00073 -0.00080 -0.00115 -0.00110 -0.00118 -0.00109 -0.00104 -0.00111 -0.00034 -0.00050 -0.00033 -0.00035 -0.00052 -0.00034 -0.00051 -0.00068 -0.00050 0.00132 0.00143 0.00125 0.00132 0.00142 0.00124 0.00156 0.00166 0.00149 2.80606 1.86825 2.77212 1.87282 2.79270 1.87337 2.96535 2.98266 2.95770 2.10436 2.91537 2.93122 2.09877 2.94310 2.93418 2.10921 2.97807 2.95204 2.94367 2.91875 2.95390 2.93850 2.92981 2.93880 2.10335 2.93822 2.08720 2.09847 2.09000 2.92011 2.09272 2.09792 2.95987 2.08575 2.09217 2.96315 2.08873 2.09542 2.09305 2.91940 2.08786 2.09929 2.09314 2.08535 2.91235 2.09093 2.09952 2.08687 2.08275 2.09310 2.09210 2.08721 2.09004 2.89757 2.08955 2.09244 2.10712 1.90547 1.89779 1.89668 1.96059 2.00522 1.81582 2.01014 1.85498 1.78926 1.90254 1.92202 1.92172 1.93341 1.90217 1.88190 1.98227 2.09168 1.85017 1.81785 1.84313 1.86188 1.89524 1.95097 1.96942 1.88986 1.89614 1.86004 1.88764 1.73794 1.97476 2.00089 1.96039 1.89251 1.94604 1.97123 1.84949 1.94795 1.88024 1.86172 2.00929 1.93671 1.76825 1.97578 1.88004 1.87620 1.98330 1.89006 1.94830 1.88489 1.88657 1.86623 1.97299 1.91185 1.89258 1.91154 1.91601 1.85508 1.81128 1.95993 1.92921 1.95660 1.94009 1.86815 2.02223 1.99167 1.79576 1.82400 1.90085 1.92974 1.96395 1.91278 1.90794 1.91385 1.90616 1.85600 1.99850 1.91166 1.87527 1.93151 1.89173 1.84815 1.85279 1.94554 1.95879 1.91871 1.93064 1.85842 1.95769 1.94963 1.89437 1.88202 1.91691 1.86076 1.97550 1.92307 1.91240 1.88755 1.87054 1.89240 1.95259 1.92932 1.96624 1.88551 1.83928 1.88650 1.92351 1.92712 1.94851 1.90737 1.89283 1.86300 1.94869 1.86276 1.91278 1.94042 1.89735 1.90121 1.12506 -1.14769 -3.13550 1.21630 -0.90372 -2.99495 1.00013 3.12385 -1.10313 3.09983 0.97539 -1.09756 -0.84061 -2.96505 1.24519 1.10091 -1.02352 -3.09647 -1.00378 -3.08757 1.09938 2.93903 0.85524 -1.24100 0.97113 -1.11267 3.07428 -1.47911 0.77452 2.84642 0.84071 3.09434 -1.11695 2.84679 -1.18276 0.88914 1.00546 -3.11497 -1.01038 3.12298 -0.99745 1.10714 -1.09243 1.07032 -3.10827 -0.91949 -3.05639 1.20925 -3.02548 1.12081 -0.89673 1.17768 -0.95922 -2.97676 -1.07073 3.11768 1.11249 2.90741 0.81264 -1.19255 0.94926 -1.14551 3.13249 -2.84257 1.32377 -0.76113 -0.60271 -2.71956 1.47873 1.34187 -0.77498 -2.85988 0.97932 -1.23069 3.02042 3.10098 0.89097 -1.14111 -1.16863 2.90455 0.87247 1.15411 -1.02716 -3.02700 -0.93286 -3.11412 1.16923 -2.96988 1.13204 -0.86780 -0.85847 1.25740 -2.94505 1.24417 -2.92314 -0.84241 -3.00618 -0.89030 1.19043 0.95873 -1.13550 3.09781 2.87968 0.78545 -1.26442 -1.23299 2.95596 0.90609 -2.91384 -0.70646 1.35612 1.35955 -2.71626 -0.65367 -0.84647 1.36091 -2.85969 1.22780 -2.95327 -0.84063 -2.91200 -0.80989 1.30274 -0.68268 1.41943 -2.75112 -0.95619 -3.09051 1.16489 1.26648 -0.86784 -2.89562 -2.97852 1.17034 -0.85744 -0.94180 1.17361 -3.06296 3.13239 -1.03539 1.01123 1.08301 -3.08477 -1.03815 1.45281 -2.73322 -0.71993 -0.83740 1.25975 -3.01015 -2.91152 -0.81436 1.19893 0.92647 3.06019 -1.19563 3.06354 -1.08592 0.94144 -1.18908 0.94464 2.97201 0.14923 2.23830 -1.96193 2.26832 -1.92580 0.15716 -1.92474 0.16433 2.24729 2.57934 0.47284 -1.57464 0.35307 -1.75342 2.48227 -1.68969 2.48700 0.43951 0.99443 3.10334 -1.11026 -3.11799 -1.00908 1.06051 -1.09850 1.01041 3.08000 3.04889 0.97070 -1.12203 0.89505 -1.18315 3.00731 -1.12610 3.07889 0.98617 -3.10624 -0.97730 1.11314 1.05624 -3.09800 -1.00757 -0.96844 1.16050 -3.03225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000030 0.009446 0.002203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.581037e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 10 52 14 53 22 54 5 7 10 23 6 12 24 8 13 25 9 16 19 11 14 20 15 18 26 11 27 28 29 15 30 31 17 32 33 17 34 35 36 21 37 38 39 40 22 41 42 43 44 45 46 47 48 22 49 50 51 1.4851 0.9886 1.4672 0.9911 1.4779 0.9914 1.5691 1.5783 1.5651 1.1135 1.5427 1.5512 1.1107 1.5574 1.5527 1.1162 1.5763 1.5622 1.5578 1.5446 1.5634 1.5553 1.5505 1.5552 1.113 1.5549 1.1045 1.1105 1.106 1.5453 1.1074 1.1102 1.5662 1.1037 1.1072 1.5683 1.1052 1.1089 1.1075 1.545 1.1049 1.1109 1.1075 1.1036 1.5412 1.1064 1.111 1.1043 1.1021 1.1076 1.1071 1.1045 1.1061 1.5333 1.1057 1.1072 1.115 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 10 14 22 5 5 5 7 7 10 4 4 4 6 6 12 5 5 5 8 8 13 4 4 4 9 9 16 6 6 6 11 11 14 7 7 7 15 15 18 1 1 1 4 4 11 8 8 8 10 10 28 5 5 5 15 15 30 6 6 6 17 17 32 2 2 2 8 8 17 9 9 9 12 12 35 7 7 7 21 21 37 13 13 13 14 14 39 9 9 9 22 22 41 7 7 7 43 43 44 8 8 8 46 46 47 16 16 16 22 22 49 3 3 3 18 18 21 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 52 53 54 7 10 23 10 23 23 6 12 24 12 24 24 8 13 25 13 25 25 9 16 19 16 19 19 11 14 20 14 20 20 15 18 26 18 26 26 4 11 27 11 27 27 10 28 29 28 29 29 15 30 31 30 31 31 17 32 33 32 33 33 8 17 34 17 34 34 12 35 36 35 36 36 21 37 38 37 38 38 14 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 22 49 50 49 50 50 18 21 51 21 51 51 109.1925 108.737 108.6644 112.363 114.8717 104.0291 115.1782 106.2734 102.5136 109.0037 110.1354 110.1237 110.7624 108.965 107.8351 113.5889 119.8383 106.0195 104.1136 105.6054 106.7003 108.6258 111.7684 112.8385 108.2945 108.6404 106.5373 108.1555 99.5696 113.1231 114.6387 112.3395 108.443 111.5127 112.9709 105.957 111.6118 107.7152 106.6463 115.1124 110.9774 101.2964 113.1816 107.7436 107.5155 113.6252 108.3041 111.6296 107.9805 108.1057 106.9277 113.0729 109.5433 108.4298 109.5155 109.7677 106.2814 103.7755 112.3339 110.5103 112.106 111.1462 107.0386 115.8739 114.157 102.8318 104.511 108.9305 110.5467 112.5364 109.599 109.3224 109.6447 109.2119 106.3336 114.5126 109.5443 107.4311 110.6633 108.3816 105.8934 106.1442 111.499 112.2137 109.9631 110.5895 106.4804 112.1667 111.7033 108.5472 107.8356 109.8313 106.6035 113.1891 110.1861 109.5661 108.1465 107.1693 108.436 111.9069 110.5533 112.6782 108.0051 105.3285 108.1011 110.1834 110.4254 111.6354 109.2903 108.4668 106.7438 111.652 106.723 109.5899 111.1727 108.7174 108.9379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 52 52 52 53 53 53 54 54 54 7 7 7 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 7 7 7 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 25 25 25 5 5 5 8 8 8 25 25 25 4 4 4 16 16 16 19 19 19 4 4 4 9 9 9 19 19 19 4 4 4 9 9 9 16 16 16 6 6 6 14 14 14 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 11 11 11 14 14 14 7 7 7 18 18 18 26 26 26 7 7 7 15 15 15 26 26 26 1 1 1 4 4 4 27 27 27 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 2 2 2 8 8 8 34 34 34 7 7 7 37 37 37 38 38 38 9 9 9 41 41 41 42 42 42 16 16 16 49 49 49 50 50 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 10 10 10 14 14 14 22 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 4 11 27 8 17 34 18 21 51 6 12 24 6 12 24 6 12 24 9 16 19 9 16 19 9 16 19 1 11 27 1 11 27 1 11 27 8 13 25 8 13 25 8 13 25 15 30 31 15 30 31 15 30 31 11 14 20 11 14 20 11 14 20 17 32 33 17 32 33 17 32 33 15 18 26 15 18 26 15 18 26 21 37 38 21 37 38 21 37 38 43 44 45 43 44 45 43 44 45 10 28 29 10 28 29 10 28 29 2 17 34 2 17 34 2 17 34 46 47 48 46 47 48 46 47 48 12 35 36 12 35 36 12 35 36 22 41 42 22 41 42 22 41 42 8 28 29 8 28 29 8 28 29 9 35 36 9 35 36 9 35 36 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 22 49 50 22 49 50 22 49 50 3 21 51 3 21 51 3 21 51 3 18 51 3 18 51 3 18 64.3897 -65.7987 -179.7075 69.5025 -52.0142 -171.7942 57.4032 179.0736 -63.1112 177.5287 55.8194 -62.9817 -48.2216 -169.9308 71.268 63.0014 -58.7078 -177.509 -57.4337 -176.8581 63.0924 168.4639 49.0394 -71.0101 55.7182 -63.7063 176.2442 -84.6332 44.4761 163.2119 48.3142 177.4235 -63.8407 163.2442 -67.6465 51.0893 57.5995 -178.5376 -57.9169 178.9275 -57.2097 63.4111 -62.607 61.2559 -178.1233 -52.6476 -175.0943 69.3197 -173.3059 64.2474 -51.3385 67.545 -54.9017 -170.4876 -61.3085 178.6774 63.7896 166.6546 46.6404 -68.2474 54.4522 -65.5619 179.5503 -163.0095 75.6844 -43.7813 -34.7 -156.0061 84.5281 76.7097 -44.5964 -164.0622 56.0308 -70.6295 172.9597 177.6059 50.9456 -65.4652 -67.0589 166.2808 49.8699 66.2196 -58.7691 -173.3538 -53.4002 -178.3889 67.0264 -170.1012 64.9101 -49.6746 -49.1679 72.0629 -168.7107 71.3498 -167.4194 -48.1931 -172.18 -50.9492 68.2771 54.9321 -65.0403 177.5028 164.9847 45.0123 -72.4446 -70.6291 169.3985 51.9415 -166.9846 -40.4468 77.7196 77.8667 -155.5956 -37.4291 -48.5578 77.98 -163.8536 70.5358 -169.0275 -47.9434 -166.6591 -46.2224 74.8617 -38.9127 81.524 -157.3918 -54.7199 -177.004 66.816 72.6791 -49.605 -165.785 -170.5766 67.1393 -49.0407 -53.889 67.3174 -175.4285 179.5034 -59.2902 57.9638 62.1123 -176.6813 -59.4272 83.1444 -156.7 -41.3482 -48.0507 72.105 -172.5433 -166.9183 -46.7627 68.5891 53.0528 175.3111 -68.546 175.515 -62.2267 53.9162 -68.1613 54.097 170.2399 8.7348 128.4725 -112.1739 130.1935 -110.0687 9.2849 -110.0571 9.6807 129.0343 147.691 26.9559 -90.3587 20.0927 -100.6424 142.043 -96.965 142.2999 24.9853 57.0211 177.8501 -63.5669 -178.5818 -57.7528 60.8301 -62.877 57.952 176.535 174.708 55.6456 -64.2687 51.3025 -67.7598 172.3259 -64.4913 176.4464 56.5321 -178.0503 -56.0769 63.7064 60.4429 -177.5837 -57.8003 -55.577 66.3964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:19,20,15,12,13,17,21,16,18,11,9,22,5,6,10,14,4,7,8,3,1,2/rA:54OOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s1s4;s8s10;s5;s6;s2s8;s9s12;s7;s13s14;s9;s7;s8;s16;s3s18s21;s4;s5;s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5185306 0.1838600 0.1736025 -9.93920 -9.90764 -9.90054 -9.89850 -9.89812 -9.89737 -9.89472 -9.89418 -9.89045 -9.89037 -9.88816 -9.88542 -9.88540 -9.88500 -9.87940 -9.87786 -9.86228 -0.93911 -0.93334 -0.92663 -0.78933 -0.76920 -0.72029 -0.70909 -0.69396 -0.67876 -0.66326 -0.64244 -0.62079 -0.61418 -0.59753 -0.56895 -0.55446 -0.53694 -0.52757 -0.51824 -0.50687 -0.49225 -0.46499 -0.45236 -0.44723 -0.44103 -0.42929 -0.41862 -0.41712 -0.40131 -0.39821 -0.39367 -0.38161 -0.37597 -0.36963 -0.36901 -0.36183 -0.35433 -0.35082 -0.34951 -0.33935 -0.33764 -0.33048 -0.32597 -0.31286 -0.31033 -0.30702 -0.30328 -0.30261 -0.29463 -0.29415 -0.28420 -0.27807 -0.27576 -0.27252 -0.26555 -0.26171 -0.25804 -0.24735 -0.24064 -0.23385 -0.21237 -0.20706 -0.19715 0.02116 0.05183 0.05959 0.06301 0.07181 0.07299 0.08428 0.09394 0.09768 0.10196 0.10745 0.11334 0.11367 0.11964 0.12138 0.12772 0.13159 0.13518 0.13673 0.14193 0.14634 0.15003 0.15161 0.15702 0.15827 0.16075 0.17005 0.17022 0.17737 0.18043 0.18246 0.18661 0.18997 0.19714 0.20228 0.20339 0.20674 0.21002 0.21433 0.21810 0.22328 0.22892 0.23518 0.23764 0.24391 0.24824 0.24944 0.25574 0.25874 0.26154 0.26870 0.27206 0.27923 0.28104 0.28804 0.29664 0.30146 0.30709 0.32486 0.32824 0.33469 0.33817 0.34585 0.35187 0.35863 0.36808 0.37105 0.37965 0.38050 0.38615 0.38860 0.39419 0.40112 0.40835 0.41863 0.42418 0.43313 0.43742 0.43997 0.44074 0.44690 0.45882 0.46736 0.47370 0.47782 0.48676 0.50089 0.50490 0.51329 0.51647 0.51881 0.53419 0.54204 0.54853 0.55724 0.56490 0.57079 0.57997 0.58282 0.59596 0.59903 0.62502 0.62627 0.64380 0.65700 0.67275 0.67462 0.69383 0.70963 0.74904 0.77169 0.79825 0.80785 0.81213 0.82741 0.83419 0.84550 0.87340 0.88575 0.90166 0.90321 0.92075 0.92390 0.92798 0.93704 0.94213 0.95518 0.97807 0.98064 0.98265 1.00588 1.02251 1.02531 1.03110 1.04804 1.05864 1.06463 1.07374 1.08053 1.08613 1.09109 1.09906 1.11400 1.11719 1.13499 1.14126 1.14591 1.15192 1.16593 1.16858 1.18549 1.19923 1.20919 1.21433 1.22738 1.23107 1.23529 1.24766 1.25370 1.26837 1.28614 1.31648 1.33859 1.34751 1.36498 1.40148 1.44981 1.45788 1.48220 1.51053 1.52537 1.55773 1.62895 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75125 -18.74516 -18.74375 -9.94316 -9.94111 -9.93920 -9.90764 -9.90054 -9.89850 -9.89812 -9.89737 -9.89472 -9.89418 -9.89045 -9.89037 -9.88816 -9.88542 -9.88540 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-0.02531 -0.02192 -0.03901 -0.14536 -0.08561 -0.10914 0.07600 0.00948 -0.13323 -0.00330 0.04366 0.01768 0.04094 0.19144 0.17915 0.07455 0.19099 -0.25309 0.15949 -0.02464 -0.13731 -0.28198 0.35216 -0.04568 0.03896 -0.03931 -0.29736 0.04854 0.04029 -0.01972 -0.02218 -0.00300 -0.00264 0.00958 0.01528 0.01345 0.02502 -0.02370 0.01933 0.00754 -0.01646 -0.00269 -0.00820 0.03741 -0.02874 0.02554 0.00159 0.00194 -0.01300 0.00161 -0.00197 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.1300 3.3655 -2.7012 4.3174 -137.5233 -140.0748 -141.2887 -2.2560 -4.9464 3.2904 2.1056 -0.4458 -1.6597 -2.2560 -4.9464 3.2904 -54.3598 43.6069 -19.3013 -15.8461 45.3655 -77.8930 20.9412 8.6667 12.9124 4.5645 -6242.3922 -1793.4307 -1317.7297 -76.1018 -286.8047 -15.6007 11.3962 25.5214 30.3875 -1239.2776 -1389.1844 -474.5211 135.1314 -67.0857 -4.1706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,20,15,12,13,17,21,16,18,11,9,22,5,6,10,14,4,7,8,3,1,2/rA:54OOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s1s4;s8s10;s5;s6;s2s8;s9s12;s7;s13s14;s9;s7;s8;s16;s3s18s21;s4;s5;s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5029261 0.1775292 0.1682790 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= 275 275 275 275 275 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 17562 LenP2D= 55856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.32D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 276 276 276 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -967.049157478039 -967.181839809936 -0.132682331896 -967.568476395347 -0.386636585411 -967.575093731266 -0.006617335919 -967.580348305567 -0.005254574301 -967.580536916079 -0.000188610512 -967.580557569716 -0.000020653637 -967.580257760214 0.000299809502 -967.580259374405 -0.000001614191 -967.580259394156 -0.000000019751 -967.580259756026 -0.000000361870 -967.580259764477 -0.000000008451 -967.580259765116 -0.000000000639 -967.580259765181 -0.000000000065 -967.580259765174 0.000000000008 -967.580259765 15 9.633798323313e+02 -6.494029192324e+03 2.443225235729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.11328452e-02 1.32410332e+00 -1.06273958e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002156594 -0.024711499 -0.020718782 0.021230495 -0.020717557 0.013566740 -0.000604075 -0.007432509 0.023985073 -0.005069825 0.003708744 0.007398378 0.001288989 0.005233214 0.007461024 0.002556247 -0.003658473 -0.003993669 -0.008053304 -0.004706728 -0.002385810 -0.005357753 0.008368434 0.015436136 -0.002368072 0.003481361 -0.004316511 -0.005963746 -0.000596729 0.018901015 0.002741313 -0.005423172 0.009171561 0.001655254 0.002119475 -0.003266190 -0.003173819 0.007704788 -0.002022366 -0.007143665 0.002850065 0.000065729 -0.003641815 0.003882278 -0.008836668 0.002834143 -0.009676279 -0.002001899 0.001228641 0.008627536 0.003292498 0.001685554 -0.003760944 -0.002095995 0.003373876 -0.007246477 -0.002709306 0.001072762 0.001238750 -0.001638516 -0.003354092 -0.003418739 -0.000771193 0.004182114 0.000769685 0.007310427 0.006233540 -0.002192886 -0.006616642 0.000992907 0.003808437 0.003082147 0.002163268 -0.003923155 -0.003864150 0.002987959 -0.001015562 0.002413995 0.006010111 0.008965983 -0.000360376 -0.000308439 0.004253747 0.001529759 -0.003091966 -0.000495689 -0.000625312 0.000534399 0.000330131 -0.000591419 0.001059330 -0.001095781 0.002134712 -0.001105238 0.002249374 -0.000262286 -0.000161948 -0.001132784 -0.003427911 -0.005851687 0.002675461 -0.005104014 -0.001656867 0.001338759 0.000355287 0.001070177 0.000198468 0.000012654 -0.001084646 0.001643252 -0.001567815 -0.001286386 0.001759733 -0.001788241 0.002842067 -0.001788919 -0.001261948 0.000402106 0.000811682 0.001533243 -0.003809003 -0.002429235 0.001553443 -0.003377879 0.002615874 -0.001817389 0.003479616 0.002906839 -0.005480127 -0.001932990 0.000475089 0.000426170 -0.008534560 0.003118667 -0.003345452 0.003756810 0.004996940 -0.004664620 0.000923914 -0.004934377 0.000519833 0.004595710 0.003644020 -0.004226511 -0.001351403 0.001284253 -0.001147156 -0.000938949 0.003559089 -0.001024798 0.003256750 -0.002786617 -0.007649480 -0.002484338 -0.002848542 0.000766869 0.003212777 0.002096100 -0.010344445 -0.007820956 0.015276424 -0.000989693 0.024711499 0.006023681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -967.597489737681 -967.597566940211 -0.000077202530 -967.597564763394 0.000002176817 -967.597795262276 -0.000230498882 -967.597796762215 -0.000001499939 -967.597796646668 0.000000115547 -967.597796856905 -0.000000210237 -967.597796859464 -0.000000002560 -967.597796859944 -0.000000000479 -967.597796859931 0.000000000013 -967.597796860 10 9.625539138502e+02 -6.437630670674e+03 2.415515171638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756221 -18.750151 -18.748602 -9.945633 -9.943397 -9.941728 -9.910424 -9.906898 -9.901607 -9.900319 -9.899171 -9.898686 -9.897970 -9.897077 -9.896192 -9.891588 -9.890103 -9.889500 -9.888859 -9.883052 -9.882626 -9.871127 -0.924672 -0.916410 -0.916063 -0.786352 -0.766294 -0.719778 -0.707079 -0.688869 -0.678846 -0.658821 -0.640428 -0.620788 -0.612337 -0.597166 -0.568453 -0.550979 -0.535494 -0.523510 -0.514565 -0.504832 -0.487723 -0.465243 -0.445969 -0.443368 -0.436358 -0.425283 -0.415027 -0.413956 -0.398806 -0.395068 -0.393152 -0.378661 -0.375133 -0.370728 -0.367127 -0.357592 -0.351464 -0.349435 -0.345687 -0.338712 -0.335769 -0.330231 -0.325875 -0.313896 -0.310819 -0.306604 -0.303088 -0.301052 -0.295397 -0.293608 -0.285819 -0.281050 -0.276730 -0.272846 -0.269580 -0.265571 -0.260663 -0.251321 -0.245413 -0.236860 -0.214842 -0.209902 -0.201561 0.023522 0.045788 0.050714 0.060711 0.068230 0.072259 0.082382 0.091758 0.094017 0.098083 0.103287 0.107169 0.113321 0.116039 0.121707 0.123314 0.127970 0.132178 0.134821 0.137794 0.143377 0.145018 0.147515 0.152652 0.154620 0.157569 0.163478 0.167024 0.169006 0.174900 0.178136 0.182301 0.186145 0.190764 0.196212 0.197169 0.199676 0.201435 0.210606 0.211978 0.219150 0.219581 0.225893 0.229414 0.230060 0.239502 0.243953 0.247649 0.252617 0.257162 0.262688 0.265232 0.268598 0.278380 0.282119 0.285731 0.296225 0.300180 0.316504 0.320547 0.329510 0.333331 0.336826 0.339669 0.349459 0.359004 0.359891 0.366466 0.372367 0.374444 0.380041 0.384912 0.392255 0.399916 0.404550 0.415409 0.423222 0.432771 0.434509 0.436924 0.442115 0.453958 0.458809 0.465284 0.468729 0.481352 0.487481 0.499727 0.501221 0.511743 0.513834 0.525619 0.533270 0.544635 0.553939 0.556327 0.563162 0.574483 0.581315 0.586441 0.592090 0.614323 0.618170 0.641825 0.648187 0.666555 0.671006 0.697009 0.707268 0.747007 0.766650 0.788740 0.800979 0.807002 0.818793 0.828633 0.832281 0.858120 0.874778 0.885864 0.890285 0.901676 0.908757 0.922307 0.933158 0.940351 0.942707 0.971074 0.976877 0.981692 1.003126 1.010972 1.020281 1.027114 1.039963 1.047794 1.056094 1.063515 1.067980 1.077450 1.083917 1.092838 1.109508 1.115251 1.126366 1.132664 1.137972 1.150978 1.158321 1.166434 1.172326 1.181154 1.198226 1.198923 1.218905 1.225791 1.237266 1.242383 1.247372 1.251675 1.272624 1.303266 1.328656 1.343026 1.352062 1.394947 1.429142 1.447700 1.473510 1.495818 1.513691 1.545974 1.593589 1.655845 1.773497 1.796381 1.824576 22.426983 22.497394 22.568774 22.600847 22.603293 22.613383 22.622323 22.634731 22.661908 22.673921 22.684313 22.686185 22.705135 22.710324 22.715176 22.734014 22.751384 22.760071 22.770326 41.541175 41.553300 41.556639 29.117794 29.118207 29.117727 15.959347 15.959468 15.960332 15.957835 15.959754 15.957140 15.956328 15.956916 15.958114 15.957389 15.955812 15.957387 15.957123 15.957055 15.956059 15.955752 15.956598 15.956578 15.955514 2.515389 2.518542 2.513159 1.342305 1.328512 1.414693 1.424019 1.405036 1.472393 1.432058 1.457316 1.419754 1.514789 1.467748 1.405031 1.405742 1.408672 1.440433 1.430301 1.361739 1.192939 1.245566 1.293096 1.398916 1.242789 1.172532 1.063376 1.027537 1.169276 1.159735 1.076360 1.198946 1.243972 1.243161 1.317951 1.100933 1.175962 1.192029 1.222029 1.309407 1.274373 1.260104 1.266468 1.391027 1.324874 1.273580 1.285285 1.362268 1.268763 1.408359 1.292128 1.420263 1.453683 1.471131 1.835905 1.639794 1.479797 1.608662 1.589856 1.583645 2.203127 2.178870 2.136619 1.349587 1.450768 1.528888 1.126190 1.204597 1.119563 1.184581 1.125847 1.332141 1.298939 1.222047 1.330326 1.235927 1.252398 1.273488 1.206230 1.293711 1.235752 1.275936 1.307844 1.402291 1.402782 1.295440 1.247076 1.511586 1.350007 1.404105 1.423857 1.285671 1.346922 1.335483 1.436055 1.426777 1.515494 1.287619 1.346913 1.483813 1.545444 1.516238 1.505294 1.265948 1.482590 1.559937 1.416568 1.456136 1.491790 1.495574 1.368050 1.443146 1.580020 1.402641 1.630324 1.561378 1.609080 1.547044 1.757878 1.591982 1.726085 1.591662 1.639535 1.629013 1.681934 1.717241 1.706060 1.967333 1.831654 2.002305 1.813245 2.020166 1.987170 1.907787 2.174199 2.177022 2.147218 2.403059 1.924921 2.105370 2.184980 2.006236 2.484951 2.049429 2.117387 2.253871 2.216051 2.199691 1.856414 2.175566 1.892872 2.375168 2.231058 2.332098 1.996026 2.245786 2.145781 2.057890 2.116192 1.979960 2.024785 2.035197 1.895445 2.049745 2.081510 2.037811 2.079020 2.149567 2.284958 2.303303 2.208245 2.159881 2.284727 2.160300 2.188843 2.243787 2.528250 2.606285 2.489583 2.258191 2.774470 2.676546 2.832354 2.721323 3.076310 2.752878 2.841735 2.929378 2.910952 2.662092 2.982238 3.044437 2.894541 2.925893 2.809834 3.079257 2.978035 2.890056 2.805492 2.887885 2.789576 2.899805 2.945270 2.816724 2.838011 2.819193 2.735617 2.773782 2.681330 2.887920 2.766410 2.762392 2.755937 2.790960 2.857502 2.940809 2.740493 2.761011 2.817638 2.754457 2.760852 2.847958 2.733790 2.759680 2.979692 2.870813 3.007949 2.942124 2.894250 3.076797 3.151181 3.167342 3.137341 3.185009 3.196117 3.503137 3.331735 4.824271 4.927604 4.757081 57.422680 57.418923 57.414702 57.407676 57.415331 57.409994 57.399241 57.407802 57.403686 57.383211 57.383988 57.392998 57.383603 57.384197 57.390530 57.386726 57.402614 57.399892 57.396470 105.846912 105.845506 105.845317 9.625539138502D+02 PT5644.200S 2018-01-26T10:04:07.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13227 0.85949 0.94067 0.90068 1.25380 1.16338 1.05070 0.42934 0.42672 0.24304 1.13226 0.85952 0.94246 0.89059 1.12036 1.25555 1.09637 0.34774 0.47207 0.30484 1.13230 0.85949 0.94201 0.91001 1.28724 1.10189 1.07141 0.46820 0.30340 0.36049 1.17430 0.81389 0.71307 0.64127 0.86687 0.86928 0.88807 0.02191 0.06114 0.13561 1.17428 0.81389 0.71695 0.59075 0.87364 0.86847 0.88801 0.03982 0.06046 0.07907 1.17433 0.81390 0.71481 0.63574 0.87962 0.85178 0.88686 0.05058 0.02552 0.11746 1.17435 0.81387 0.71718 0.54065 0.85422 0.85991 0.86288 -0.05788 -0.08205 -0.10767 1.17433 0.81387 0.72023 0.50225 0.86738 0.87071 0.85016 -0.05716 -0.02121 -0.12306 1.17433 0.81400 0.71748 0.60961 0.87965 0.86551 0.87045 0.07164 0.02743 0.03687 1.17442 0.81391 0.73373 0.61920 0.91198 0.84999 0.78720 0.13000 0.13295 0.10158 1.17426 0.81405 0.71926 0.67596 0.86763 0.91393 0.89617 0.10772 0.20893 0.18766 1.17426 0.81414 0.71970 0.65360 0.88174 0.88185 0.90810 0.10955 0.16131 0.22169 1.17425 0.81416 0.71996 0.64213 0.85993 0.90852 0.90561 0.08864 0.21204 0.23981 1.17446 0.81393 0.73975 0.58023 0.77280 0.82628 0.94318 0.05751 0.06363 0.26289 1.17426 0.81412 0.71786 0.66691 0.87410 0.89648 0.90004 0.10902 0.15607 0.19105 1.17426 0.81411 0.71713 0.68071 0.89676 0.89959 0.87564 0.18245 0.19325 0.11051 1.17428 0.81414 0.72258 0.61965 0.89075 0.87800 0.90021 0.15862 0.13940 0.17936 1.17426 0.81410 0.72187 0.63941 0.89766 0.88513 0.89442 0.18506 0.16986 0.16514 1.17419 0.81417 0.72070 0.73491 0.91960 0.93668 0.87520 0.26959 0.25705 0.17504 1.17420 0.81419 0.71997 0.74725 0.91058 0.92649 0.88986 0.26348 0.24915 0.17479 1.17425 0.81415 0.72287 0.62831 0.90721 0.87875 0.89163 0.18073 0.12249 0.13163 1.17445 0.81405 0.74347 0.54320 0.91539 0.88889 0.73920 0.18876 0.06484 0.00794 0.51126 0.26580 0.51850 0.24776 0.51311 0.26141 0.51483 0.28730 0.51660 0.24836 0.51413 0.27229 0.50971 0.25225 0.51731 0.26537 0.51682 0.26643 0.51824 0.25918 0.51831 0.25727 0.51827 0.22499 0.51575 0.28788 0.51662 0.26538 0.51545 0.23712 0.51512 0.27798 0.51485 0.26903 0.51615 0.25522 0.51369 0.25505 0.51703 0.29350 0.52063 0.27134 0.50731 0.21910 0.51730 0.26919 0.51660 0.24484 0.51166 0.24096 0.52532 0.27941 0.51294 0.27209 0.51284 0.26585 0.51886 0.28026 0.49501 0.18580 0.49564 0.17048 0.50025 0.17177 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.400069 -0.421762 -0.436428 -0.185416 -0.105342 -0.150594 0.424544 0.402494 -0.066972 -0.254952 -0.565557 -0.525918 -0.565046 -0.234660 -0.499899 -0.544397 -0.476993 -0.546913 -0.877137 -0.869960 -0.452023 -0.080195 0.222944 0.233734 0.225483 0.197864 0.235039 0.213582 0.238045 0.217319 0.216743 0.222576 0.224422 0.256737 0.196372 0.218002 0.247425 0.206908 0.216113 0.228630 0.231268 0.189472 0.208029 0.273583 0.213512 0.238559 0.247374 0.195273 0.214963 0.221304 0.200878 0.319189 0.333878 0.327979 0.00000 -9.94173 -9.91042 -9.90690 -9.90161 -9.90032 -9.89917 -9.89869 -9.89797 -9.89708 -9.89619 -9.89159 -9.89010 -9.88950 -9.88886 -9.88305 -9.88263 -9.87113 -0.92467 -0.91641 -0.91606 -0.78635 -0.76629 -0.71978 -0.70708 -0.68887 -0.67885 -0.65882 -0.64043 -0.62079 -0.61234 -0.59717 -0.56845 -0.55098 -0.53549 -0.52351 -0.51457 -0.50483 -0.48772 -0.46524 -0.44597 -0.44337 -0.43636 -0.42528 -0.41503 -0.41396 -0.39881 -0.39507 -0.39315 -0.37866 -0.37513 -0.37073 -0.36713 -0.35759 -0.35146 -0.34944 -0.34569 -0.33871 -0.33577 -0.33023 -0.32588 -0.31390 -0.31082 -0.30660 -0.30309 -0.30105 -0.29540 -0.29361 -0.28582 -0.28105 -0.27673 -0.27285 -0.26958 -0.26557 -0.26066 -0.25132 -0.24541 -0.23686 -0.21484 -0.20990 -0.20156 0.02352 0.04579 0.05071 0.06071 0.06823 0.07226 0.08238 0.09176 0.09402 0.09808 0.10329 0.10717 0.11332 0.11604 0.12171 0.12331 0.12797 0.13218 0.13482 0.13779 0.14338 0.14502 0.14752 0.15265 0.15462 0.15757 0.16348 0.16702 0.16901 0.17490 0.17814 0.18230 0.18615 0.19076 0.19621 0.19717 0.19968 0.20143 0.21061 0.21198 0.21915 0.21958 0.22589 0.22941 0.23006 0.23950 0.24395 0.24765 0.25262 0.25716 0.26269 0.26523 0.26860 0.27838 0.28212 0.28573 0.29623 0.30018 0.31650 0.32055 0.32951 0.33333 0.33683 0.33967 0.34946 0.35900 0.35989 0.36647 0.37237 0.37444 0.38004 0.38491 0.39225 0.39992 0.40455 0.41541 0.42322 0.43277 0.43451 0.43692 0.44211 0.45396 0.45881 0.46528 0.46873 0.48135 0.48748 0.49973 0.50122 0.51174 0.51383 0.52562 0.53327 0.54464 0.55394 0.55633 0.56316 0.57448 0.58131 0.58644 0.59209 0.61432 0.61817 0.64183 0.64819 0.66655 0.67101 0.69701 0.70727 0.74701 0.76665 0.78874 0.80098 0.80700 0.81879 0.82863 0.83228 0.85812 0.87478 0.88586 0.89029 0.90168 0.90876 0.92231 0.93316 0.94035 0.94271 0.97107 0.97688 0.98169 1.00313 1.01097 1.02028 1.02711 1.03996 1.04779 1.05609 1.06351 1.06798 1.07745 1.08392 1.09284 1.10951 1.11525 1.12637 1.13266 1.13797 1.15098 1.15832 1.16643 1.17233 1.18115 1.19823 1.19892 1.21891 1.22579 1.23727 1.24238 1.24737 1.25167 1.27262 1.30327 1.32866 1.34303 1.35206 1.39495 1.42914 1.44770 1.47351 1.49582 1.51369 1.54597 1.59359 1.65585 1.77350 1.79638 1.82458 22.42698 22.49739 22.56877 22.60085 22.60329 22.61338 22.62232 22.63473 22.66191 22.67392 22.68431 22.68619 22.70513 22.71032 22.71518 22.73401 22.75138 22.76007 22.77033 41.54118 41.55330 41.55664 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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13235 0.85944 0.94468 0.91614 1.24815 1.14006 1.04883 0.44460 0.43019 0.26918 1.13236 0.85941 0.94806 0.90867 1.09389 1.22928 1.11252 0.33605 0.46867 0.33969 1.13237 0.85942 0.94592 0.92495 1.26349 1.10147 1.06619 0.45533 0.31808 0.37571 1.17433 0.81389 0.71319 0.65870 0.85948 0.86234 0.88897 0.02744 0.04543 0.11435 1.17431 0.81390 0.71712 0.59635 0.86621 0.86170 0.88918 0.04204 0.06277 0.10971 1.17434 0.81391 0.71514 0.63334 0.87464 0.85144 0.88792 0.03504 0.02737 0.12396 1.17439 0.81389 0.71641 0.56009 0.84564 0.85507 0.85491 -0.03446 -0.07624 -0.09486 1.17436 0.81387 0.71960 0.50758 0.86229 0.86599 0.84704 -0.07925 -0.05089 -0.08404 1.17435 0.81401 0.71753 0.62036 0.87889 0.86130 0.86451 0.05871 0.03129 0.04113 1.17448 0.81388 0.73302 0.63302 0.90851 0.82807 0.78960 0.10926 0.10965 0.11144 1.17428 0.81406 0.71982 0.67732 0.86530 0.91576 0.88602 0.12317 0.22613 0.16775 1.17428 0.81414 0.71983 0.65418 0.87446 0.87761 0.90720 0.10587 0.16030 0.21629 1.17428 0.81418 0.71947 0.65424 0.84934 0.90710 0.90160 0.08968 0.19999 0.22518 1.17450 0.81391 0.73724 0.59912 0.77416 0.80694 0.94161 0.07204 0.07025 0.24726 1.17428 0.81414 0.71829 0.67219 0.86794 0.89283 0.89977 0.10659 0.14868 0.19111 1.17428 0.81412 0.71727 0.68899 0.89454 0.90028 0.86718 0.17128 0.19992 0.10252 1.17431 0.81417 0.72144 0.62956 0.88351 0.87512 0.89181 0.15520 0.15545 0.17559 1.17429 0.81412 0.72180 0.63809 0.89479 0.88233 0.88889 0.19561 0.15782 0.16696 1.17424 0.81420 0.72093 0.73653 0.91304 0.93036 0.86692 0.25591 0.25670 0.17052 1.17423 0.81423 0.71856 0.75218 0.90589 0.92094 0.88408 0.26304 0.25303 0.18914 1.17426 0.81417 0.72285 0.62984 0.90589 0.87946 0.88651 0.18034 0.11776 0.12676 1.17447 0.81405 0.74063 0.54782 0.90076 0.88759 0.74162 0.17137 0.06784 0.01316 0.51523 0.28460 0.51874 0.26121 0.51551 0.27023 0.51686 0.29368 0.52183 0.24931 0.51185 0.29072 0.51063 0.23971 0.51656 0.26675 0.51529 0.27520 0.51659 0.26471 0.51591 0.25948 0.52010 0.23337 0.51417 0.29266 0.51609 0.26915 0.51558 0.23437 0.51355 0.28981 0.51344 0.27816 0.51493 0.25641 0.51437 0.25470 0.51428 0.30472 0.51551 0.27549 0.50829 0.23126 0.51186 0.28182 0.51289 0.25952 0.50903 0.24051 0.51575 0.27715 0.51288 0.27209 0.51348 0.27316 0.51711 0.30378 0.49271 0.16927 0.49043 0.18004 0.49131 0.18141 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433611 -0.428597 -0.442925 -0.158129 -0.133302 -0.137110 0.385166 0.423452 -0.062085 -0.210916 -0.569608 -0.504180 -0.535072 -0.237041 -0.485818 -0.530389 -0.476165 -0.534702 -0.839334 -0.875307 -0.437835 -0.059307 0.200162 0.220054 0.214257 0.189460 0.228867 0.197435 0.249653 0.216687 0.209518 0.218699 0.224607 0.246536 0.193166 0.214766 0.250056 0.196643 0.208401 0.228659 0.230924 0.181003 0.208997 0.260453 0.206320 0.227593 0.250453 0.207109 0.215031 0.213364 0.179105 0.338022 0.329537 0.327278 0.00000 1.98751587e-02 1.39226090e+00 -1.22132916e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0505 3.5388 -3.1043 4.7077 -135.9638 -140.7375 -143.1941 -2.4305 -4.5628 3.7063 4.0014 -0.7724 -3.2290 -2.4305 -4.5628 3.7063 -29.1620 47.5751 -30.4248 -14.3070 45.6399 -85.6477 15.5749 10.7923 10.6370 5.6490 -6318.2602 -1827.3221 -1377.8852 -127.8938 -255.0416 -22.5412 23.0448 19.4354 47.8478 -1274.5779 -1494.6624 -487.4594 148.1146 -62.8033 -2.8147 0 -967.5977969 9.921E-9 4.456E-5 2.974911,-0.5742332,-2.4006778,-1.8069976,-3.3923153,2.7555088 C01 [X(C19H32O3)] 0.0198752 1.3922609 -1.2213292 @ -0.000013446 0.000046425 0.000111560 -0.000135932 0.000055325 -0.000108404 -0.000013135 0.000000386 -0.000033348 -0.000060977 0.000055764 0.000051280 -0.000051563 0.000028098 -0.000059647 0.000097619 0.000002861 0.000032678 -0.000028162 -0.000001745 -0.000054122 0.000027702 -0.000013304 -0.000087563 0.000024251 -0.000057642 0.000018122 0.000036589 -0.000094220 -0.000122467 -0.000025507 0.000018416 -0.000055837 -0.000034846 -0.000005008 0.000004382 0.000019399 -0.000032387 -0.000086736 0.000118256 -0.000063684 0.000007321 0.000046939 -0.000058999 0.000051546 -0.000084551 0.000028129 0.000080528 -0.000039309 -0.000093149 0.000107593 0.000040467 -0.000052338 -0.000024218 0.000012308 0.000069897 -0.000018730 0.000030418 0.000088673 -0.000014058 0.000045491 -0.000008800 -0.000126290 0.000026643 0.000014806 0.000072789 -0.000047817 0.000055619 0.000064431 -0.000051142 -0.000005695 -0.000007121 0.000006533 0.000026947 0.000016285 -0.000013290 -0.000016684 -0.000010664 0.000005238 0.000030010 0.000027968 0.000017949 0.000001946 0.000009761 -0.000008434 -0.000001355 -0.000015099 0.000013431 -0.000006522 0.000001117 -0.000001485 -0.000010563 0.000008547 -0.000042762 -0.000025288 0.000022909 -0.000003386 0.000041107 0.000036979 -0.000066327 0.000021417 0.000006779 -0.000007485 -0.000016394 0.000007954 0.000018898 -0.000036952 -0.000032165 -0.000017696 0.000037814 -0.000028835 0.000002736 -0.000014688 0.000016485 0.000035003 -0.000045753 -0.000049554 0.000019275 -0.000013415 -0.000039200 0.000080451 -0.000013881 0.000055512 -0.000000441 0.000006020 -0.000026510 0.000022368 0.000021147 -0.000007062 0.000004821 0.000019924 -0.000001232 -0.000015954 -0.000010669 -0.000024485 -0.000016237 0.000031501 0.000073628 -0.000040007 -0.000028977 0.000014130 0.000004788 -0.000070083 0.000082092 -0.000015850 -0.000009760 -0.000004634 0.000008740 0.000023182 0.000025426 0.000002189 -0.000003021 0.000006507 0.000019346 0.000008122 0.000001321 0.000037032 0.000044795 0.000000312 0.000010856 0.000032648 0.000022038 276.20149999999984 AuxInfo=1/0/N:19,20,15,12,13,17,21,16,18,11,9,22,5,6,10,14,4,7,8,3,1,2/rA:54OOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s1s4;s8s10;s5;s6;s2s8;s9s12;s7;s13s14;s9;s7;s8;s16;s3s18s21;s4;s5;s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000247286 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:19,20,15,12,13,17,21,16,18,11,9,22,5,6,10,14,4,7,8,3,1,2/rA:54OOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s1s4;s8s10;s5;s6;s2s8;s9s12;s7;s13s14;s9;s7;s8;s16;s3s18s21;s4;s5;s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17592.inp" -scrdir="/scratch/" chk=000247286-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247286 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000464 0.000107 0.054380 0.011386 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.967891e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2091.9637935351 284 656 284 85 85 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 54 54 54 1.00e+00 60 F C19H32O3 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 0 276.20149999999984 AuxInfo=1/0/N:19,20,15,12,13,17,21,16,18,11,9,22,5,6,10,14,4,7,8,3,1,2/rA:54OOOCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7;s1s4;s8s10;s5;s6;s2s8;s9s12;s7;s13s14;s9;s7;s8;s16;s3s18s21;s4;s5;s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5029261 0.1775292 0.1682790 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= 19306 NPrTT= 95824 LenC2= 17562 LenP2D= 55856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.32D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 276 276 276 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -967.090139907260 -967.215598540341 -0.125458633081 -967.583221594807 -0.367623054466 -967.590920358580 -0.007698763774 -967.597243332306 -0.006322973726 -967.597468965430 -0.000225633124 -967.597489302978 -0.000020337548 -967.597813791854 -0.000324488876 -967.597815372641 -0.000001580787 -967.597815365148 0.000000007492 -967.597815778555 -0.000000413407 -967.597815787573 -0.000000009018 -967.597815788204 -0.000000000631 -967.597815788237 -0.000000000034 -967.597815788240 -0.000000000002 -967.597815788 15 9.625538119586e+02 -6.437630441165e+03 2.415515019883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769619. IVT= 264514 IEndB= 264514 NGot= 939524096 MDV= 120328898 LenX= 120328898 LenY= 120247801 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830520654. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.83D+02 1.68D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.03D+01 4.44D-01. 162 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 4.70D-02 1.19D-02. 162 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.07D-05 1.86D-04. 70 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 6.48D-10 2.18D-06. 3 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 5.19D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 721 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.582 0.063 191.801 -2.006 -0.010 179.850 329.326 4.589 322.576 -5.566 -3.463 329.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8051.400S 2018-01-26T10:38:03.000+01:00 -18.75622 -18.75016 -18.74860 -9.94564 -9.94339 -9.94173 -9.91042 -9.90690 -9.90162 -9.90033 -9.89916 -9.89869 -9.89797 -9.89708 -9.89619 -9.89160 -9.89010 -9.88950 -9.88886 -9.88306 -9.88263 -9.87113 -0.92467 -0.91641 -0.91606 -0.78635 -0.76629 -0.71978 -0.70708 -0.68887 -0.67885 -0.65882 -0.64043 -0.62079 -0.61234 -0.59717 -0.56845 -0.55098 -0.53550 -0.52351 -0.51456 -0.50483 -0.48773 -0.46524 -0.44597 -0.44337 -0.43636 -0.42528 -0.41503 -0.41396 -0.39881 -0.39507 -0.39315 -0.37866 -0.37513 -0.37073 -0.36713 -0.35759 -0.35146 -0.34943 -0.34569 -0.33872 -0.33577 -0.33023 -0.32588 -0.31390 -0.31082 -0.30661 -0.30309 -0.30105 -0.29540 -0.29361 -0.28582 -0.28105 -0.27673 -0.27285 -0.26958 -0.26557 -0.26066 -0.25132 -0.24541 -0.23686 -0.21484 -0.20990 -0.20156 0.02352 0.04579 0.05072 0.06072 0.06823 0.07226 0.08238 0.09175 0.09401 0.09808 0.10329 0.10717 0.11332 0.11603 0.12170 0.12331 0.12797 0.13218 0.13482 0.13780 0.14338 0.14501 0.14751 0.15265 0.15461 0.15757 0.16348 0.16702 0.16901 0.17490 0.17813 0.18230 0.18615 0.19076 0.19621 0.19717 0.19968 0.20143 0.21060 0.21197 0.21915 0.21958 0.22589 0.22941 0.23006 0.23950 0.24395 0.24765 0.25262 0.25716 0.26269 0.26523 0.26859 0.27837 0.28212 0.28572 0.29622 0.30018 0.31650 0.32055 0.32951 0.33333 0.33682 0.33966 0.34946 0.35900 0.35988 0.36648 0.37237 0.37444 0.38005 0.38491 0.39225 0.39991 0.40455 0.41541 0.42321 0.43277 0.43451 0.43692 0.44212 0.45395 0.45881 0.46528 0.46874 0.48133 0.48748 0.49973 0.50121 0.51175 0.51383 0.52561 0.53328 0.54463 0.55395 0.55632 0.56313 0.57448 0.58135 0.58645 0.59208 0.61431 0.61816 0.64181 0.64818 0.66654 0.67100 0.69701 0.70727 0.74702 0.76665 0.78875 0.80100 0.80701 0.81877 0.82863 0.83229 0.85812 0.87477 0.88586 0.89028 0.90167 0.90875 0.92231 0.93315 0.94035 0.94271 0.97106 0.97687 0.98169 1.00312 1.01097 1.02029 1.02711 1.03997 1.04780 1.05608 1.06351 1.06799 1.07745 1.08391 1.09284 1.10950 1.11525 1.12637 1.13266 1.13797 1.15096 1.15831 1.16643 1.17233 1.18116 1.19823 1.19892 1.21890 1.22579 1.23726 1.24238 1.24737 1.25167 1.27262 1.30326 1.32865 1.34303 1.35206 1.39495 1.42913 1.44770 1.47351 1.49582 1.51369 1.54597 1.59359 1.65586 1.77351 1.79639 1.82460 22.42698 22.49739 22.56877 22.60084 22.60329 22.61338 22.62232 22.63473 22.66191 22.67392 22.68431 22.68618 22.70513 22.71032 22.71518 22.73401 22.75138 22.76007 22.77032 41.54117 41.55330 41.55664 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433720 -0.428601 -0.442918 -0.157310 -0.134302 -0.136849 0.384390 0.423639 -0.061934 -0.210255 -0.570355 -0.504182 -0.535117 -0.236959 -0.485679 -0.530088 -0.476193 -0.534607 -0.839244 -0.875415 -0.437946 -0.059317 0.200037 0.220299 0.214241 0.189422 0.228762 0.197573 0.249732 0.216701 0.209561 0.218699 0.224607 0.246535 0.193160 0.214741 0.250000 0.196621 0.208404 0.228662 0.230909 0.180982 0.209010 0.260436 0.206310 0.227606 0.250480 0.207115 0.215041 0.213395 0.179103 0.338001 0.329534 0.327284 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 O O O C C C C C C C C C C C C C C C C C C C -0.095719 -0.099067 -0.115634 0.042727 0.085997 0.077392 0.384390 0.423639 0.127488 0.018507 -0.123050 -0.077920 -0.091811 0.009576 -0.077778 -0.083467 -0.039127 -0.122716 -0.163487 -0.190214 -0.009510 0.119785 0.00000 2.69027851e-03 1.46943984e+00 1.12763541e+00 2.30581568e+02 6.29242326e-02 1.91801470e+02 -2.00561539e+00 -9.78183005e-03 1.79850471e+02 -13.5836 0.0005 0.0006 0.0006 6.6565 12.1544 35.9983 59.7076 79.2789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2064 59.6489 79.2553 114.0448 130.9477 135.2709 159.6112 163.0058 184.1421 199.4127 228.8496 243.3037 254.2202 263.2045 270.3317 278.5547 296.2291 298.2836 301.3628 314.3220 316.0858 334.7743 341.5505 359.2505 373.7970 382.6704 409.7520 435.2591 452.2480 455.8323 462.7332 473.1248 516.3301 525.8197 543.2904 573.8086 586.4182 610.5329 638.1181 675.8755 740.3200 743.0312 762.6204 797.0873 820.8364 835.4039 836.3438 847.8919 885.6477 899.7361 908.3377 919.0261 925.0104 942.8681 951.2067 965.4300 984.4977 990.1662 992.7454 1009.5501 1011.3630 1022.7592 1027.1827 1030.0298 1033.6343 1047.1326 1057.8356 1068.1407 1085.0149 1096.7073 1103.3365 1115.4684 1117.5845 1130.1225 1138.3495 1143.9184 1157.6866 1170.3232 1181.4532 1189.8016 1203.9545 1213.1901 1222.7770 1232.4768 1239.3588 1242.0510 1250.1849 1258.6603 1264.9227 1267.3344 1278.5053 1282.6526 1287.8113 1292.6479 1303.8253 1308.2289 1313.0297 1321.4037 1326.4259 1332.7827 1338.6637 1339.8370 1345.1755 1347.0777 1350.8004 1351.5737 1363.5224 1381.4446 1383.3548 1387.8413 1393.3863 1397.1133 1450.9435 1462.9143 1463.2286 1467.7504 1471.6849 1472.4549 1475.0609 1477.3558 1480.9083 1487.0393 1501.8826 1506.8127 2905.8987 2917.7422 2933.7618 2935.8983 2955.1616 2960.5788 2962.2163 2964.7390 2967.7865 2971.1517 2974.3444 2978.0573 2984.2573 2995.0827 2999.9564 3016.4129 3025.7937 3029.4405 3030.1500 3035.6880 3042.9759 3044.4453 3044.7800 3049.5749 3054.9553 3061.6851 3073.1676 3075.6153 3092.6053 3549.4391 3550.4380 3580.7390 4.9241 4.2803 4.2035 2.4350 2.8506 3.0300 2.0155 1.8041 2.8990 2.9608 2.5484 3.1158 1.5344 2.0621 2.3484 2.8216 2.6098 1.6739 1.5384 1.6927 1.5903 1.3767 2.3345 2.7878 2.6276 3.1036 2.6110 2.9764 2.5229 2.0871 3.3125 2.8481 2.9468 2.8916 3.9322 2.7773 2.8466 3.6148 2.7309 2.5115 2.6372 3.0828 2.7060 2.0013 1.6248 2.1042 2.4378 2.4570 1.9590 1.9156 2.3990 2.0167 2.0222 1.7129 1.8946 2.2251 2.1268 3.2138 2.8330 2.0426 2.1141 2.1471 1.8258 1.8015 2.3595 2.1817 2.0452 1.7643 2.2191 1.8220 1.3554 2.0927 1.5661 2.1165 1.6511 1.8194 1.5894 1.7370 1.9426 1.7012 1.4472 1.9510 1.6288 1.4878 1.4240 1.4058 1.4625 1.3847 1.5629 1.3552 1.3227 1.6159 1.4501 1.4942 1.3612 1.3638 1.3677 1.3382 1.4679 1.3435 1.4201 1.4699 1.4587 1.4796 1.4286 1.3969 1.3989 1.2639 1.1631 1.2329 1.1824 1.6217 1.0893 1.0761 1.0848 1.0784 1.0791 1.0734 1.0776 1.0862 1.0813 1.0744 1.0565 1.0525 1.0803 1.0836 1.0818 1.0787 1.0667 1.0651 1.0665 1.0670 1.0686 1.0400 1.0501 1.0549 1.0631 1.0611 1.0656 1.0974 1.0870 1.0873 1.1001 1.0958 1.0970 1.0937 1.0943 1.0989 1.1016 1.0956 1.0998 1.0996 1.0991 1.0659 1.0656 1.0656 0.0036 0.0090 0.0156 0.0187 0.0288 0.0327 0.0303 0.0282 0.0579 0.0694 0.0786 0.1087 0.0584 0.0842 0.1011 0.1290 0.1349 0.0877 0.0823 0.0985 0.0936 0.0909 0.1605 0.2120 0.2163 0.2678 0.2583 0.3322 0.3040 0.2555 0.4179 0.3756 0.4629 0.4711 0.6838 0.5388 0.5768 0.7939 0.6552 0.6759 0.8516 1.0028 0.9273 0.7491 0.6450 0.8652 1.0047 1.0407 0.9053 0.9137 1.1662 1.0036 1.0194 0.8972 1.0100 1.2219 1.2145 1.8565 1.6450 1.2266 1.2741 1.3232 1.1350 1.1261 1.4853 1.4094 1.3484 1.1860 1.5392 1.2912 0.9722 1.5341 1.1524 1.5927 1.2606 1.4027 1.2551 1.4017 1.5976 1.4189 1.2360 1.6919 1.4348 1.3315 1.2887 1.2777 1.3468 1.2924 1.4733 1.2824 1.2738 1.5663 1.4169 1.4710 1.3633 1.3752 1.3893 1.3767 1.5217 1.4061 1.4994 1.5547 1.5552 1.5819 1.5359 1.5035 1.5324 1.4211 1.3114 1.3991 1.3526 1.8650 1.3512 1.3569 1.3685 1.3687 1.3771 1.3711 1.3814 1.3968 1.3971 1.3998 1.4041 1.4079 5.3747 5.4351 5.4857 5.4782 5.4885 5.5006 5.5139 5.5257 5.5454 5.4090 5.4734 5.5124 5.5784 5.6079 5.6504 5.8830 5.8633 5.8794 5.9513 5.9496 5.9848 5.9726 5.9774 6.0214 6.0576 6.0510 6.1197 6.1284 6.1935 7.9120 7.9139 8.0500 1.3292 0.6565 0.5822 0.6835 7.0139 13.4144 18.3170 40.8343 3.4170 4.6771 44.3783 38.8998 13.3275 4.6492 15.5278 4.5933 4.2495 20.6799 46.7203 88.2146 31.6032 33.6427 37.7571 3.9574 16.5814 1.6798 2.8055 8.4815 1.8766 3.6618 5.7295 1.6805 0.3245 3.4709 3.6986 4.7669 13.5011 4.9283 8.4012 4.6234 0.4125 4.5513 7.6004 9.7222 7.3797 0.6362 6.8536 3.3072 2.4502 23.6771 4.8605 1.5684 16.7265 6.4822 2.3020 24.8943 37.8166 49.3667 80.0858 15.6628 7.1961 6.0443 14.2763 13.4338 30.8351 1.3787 15.4476 40.5713 4.4614 3.9421 15.8825 7.4859 5.0219 3.9657 8.4899 25.4110 4.7750 0.7629 10.2714 10.4771 0.9319 6.8043 13.3665 9.7225 10.2752 10.3263 5.6114 4.9222 9.5355 1.3050 1.9986 0.8782 2.2783 1.3050 0.6762 1.5204 7.7049 0.8793 8.2552 1.7974 2.5719 2.5338 11.4448 22.0572 2.9010 0.6239 15.0517 14.5656 6.9889 9.7559 54.0404 4.4469 7.7423 6.2202 4.5562 13.6228 9.5200 5.1402 10.3719 10.0268 11.1743 8.4526 8.9703 7.1959 12.3396 34.7956 34.2186 5.5546 13.1273 42.0690 24.1765 6.9432 43.0941 18.9615 47.5422 102.3913 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