Gaussian 09 GINC-KIMIK2021 CBGUSER 000243648 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.1858609999998 0 1 AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.1,23.4/rA:59P4O1NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24793.inp" -scrdir="/scratch/" chk=000243648.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 000243648 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 31 16 14 14 14 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 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 2 3 4 5 6 7 8 9 10 11 12 24 25 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 20 40 41 21 42 43 22 44 45 23 46 47 19 48 49 50 51 21 52 53 54 55 23 56 57 58 59 1.5033 1.7567 1.7495 1.7617 1.4828 1.4859 1.4851 1.4904 1.488 1.4927 1.5389 1.1175 1.1167 1.5397 1.1183 1.1148 1.5434 1.1129 1.1127 1.5422 1.1154 1.12 1.5413 1.1153 1.1259 1.5366 1.128 1.1156 1.5327 1.1079 1.109 1.5317 1.1156 1.1069 1.5324 1.1162 1.1057 1.5339 1.1069 1.1076 1.5305 1.1076 1.121 1.532 1.1167 1.106 1.5339 1.1064 1.1079 1.117 1.1072 1.5358 1.1078 1.1073 1.1056 1.118 1.5339 1.1073 1.1137 1.1078 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 2 2 2 3 3 4 1 1 6 1 1 8 1 1 10 3 3 3 12 12 24 3 3 3 13 13 26 4 4 4 14 14 28 4 4 4 15 15 30 5 5 5 16 16 32 5 5 5 17 17 34 6 6 6 18 18 36 7 7 7 19 19 38 8 8 8 20 20 40 9 9 9 21 21 42 10 10 10 22 22 44 11 11 11 23 23 46 12 12 12 19 19 48 13 13 13 18 18 50 14 14 14 21 21 52 15 15 15 20 20 54 16 16 16 23 23 56 17 17 17 22 22 58 1 1 1 1 1 1 3 3 3 4 4 4 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 23 23 23 23 23 23 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 22 44 45 44 45 45 23 46 47 46 47 47 19 48 49 48 49 49 18 50 51 50 51 51 21 52 53 52 53 53 20 54 55 54 55 55 23 56 57 56 57 57 22 58 59 58 59 59 112.6569 110.9154 115.6971 104.4781 106.5119 105.7479 121.5825 114.7163 115.3734 120.6319 113.1013 115.8115 117.3884 112.6007 113.4633 117.9819 106.5079 108.561 108.4668 108.5046 106.2185 117.5562 107.5815 107.7552 108.3013 109.1357 105.9124 109.4258 111.9507 111.3143 108.5325 109.8768 105.6469 112.6519 112.2149 107.9392 108.3422 109.0852 106.3831 119.7253 106.9728 106.9447 108.5912 107.887 105.9295 118.102 107.8371 106.854 108.7002 108.977 105.6898 114.2096 108.1883 109.8041 109.3303 109.7279 105.178 115.6558 108.9315 107.9013 108.8011 109.6958 105.361 113.6214 108.5276 109.1047 109.6249 109.518 106.1713 114.118 109.6224 108.0496 109.6293 109.5048 105.5552 116.5375 107.6323 109.075 109.2604 108.5153 105.2379 113.3853 109.9484 108.6872 109.2607 109.7612 105.4971 112.382 110.3299 108.9038 110.2894 109.1298 105.5608 114.9245 108.9906 108.7856 109.0072 109.4319 105.2593 113.3444 108.9409 109.7031 109.1739 109.6887 105.7017 112.603 109.5346 109.282 109.3552 109.5589 106.3106 114.2439 108.6497 109.9833 109.4686 109.0837 105.0033 111.8826 108.8642 110.51 109.116 110.4552 105.8077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 10 10 10 44 44 44 45 45 45 11 11 11 46 46 46 47 47 47 12 12 12 48 48 48 49 49 49 14 14 14 52 52 52 53 53 53 16 16 16 56 56 56 57 57 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 3 3 3 3 3 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 24 25 12 24 25 13 26 27 13 26 27 14 28 29 14 28 29 15 30 31 15 30 31 16 32 33 16 32 33 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 22 44 45 22 44 45 22 44 45 23 46 47 23 46 47 23 46 47 19 48 49 19 48 49 19 48 49 18 50 51 18 50 51 18 50 51 21 52 53 21 52 53 21 52 53 20 54 55 20 54 55 20 54 55 23 56 57 23 56 57 23 56 57 22 58 59 22 58 59 22 58 59 13 50 51 13 50 51 13 50 51 15 54 55 15 54 55 15 54 55 17 58 59 17 58 59 17 58 59 143.0171 -3.7793 -96.4979 116.7058 15.1504 -131.6459 155.401 12.0098 33.7603 -109.6309 -78.437 138.1718 98.5119 -36.0272 -135.4356 90.0253 -24.6711 -159.2103 -83.4255 154.4631 40.4587 63.1691 -58.9423 -172.9467 63.9701 -58.5025 -172.2963 -84.9446 152.5829 38.789 120.8104 0.4456 -117.5489 -96.73 142.9053 24.9107 -165.7237 71.6764 -45.2252 49.0266 -73.5732 169.5251 -53.4691 -177.3943 69.4664 80.6949 -43.2303 -156.3696 67.1888 -56.4288 -169.6522 -69.1873 167.1951 53.9717 -52.174 -174.1622 71.5559 68.9346 -53.0536 -167.3355 -176.0864 61.9254 -52.3565 47.4786 -75.3906 170.7127 169.5823 46.7131 -67.1836 -75.5562 161.5745 47.6778 72.8406 -49.3798 -164.6531 -164.7291 73.0505 -42.2228 -49.6623 -171.8827 72.8441 34.3591 -89.0334 156.4083 159.1072 35.7148 -78.8435 -85.4792 151.1283 36.57 -35.9126 -158.9792 87.3355 87.2293 -35.8372 -149.5225 -158.3878 78.5457 -35.1397 57.6285 -65.0062 179.9807 -179.186 58.1793 -56.8338 -64.4582 172.9071 57.894 76.2832 -47.2556 -162.6769 -162.3573 74.1039 -41.3174 -47.4877 -171.0265 73.5522 29.5696 -93.0959 152.6328 152.5077 29.8423 -84.4291 -92.7151 144.6195 30.3481 -55.3698 -177.126 67.6087 66.2413 -55.5149 -170.7802 -177.6479 60.596 -54.6693 -88.6462 149.4405 33.3475 34.7425 -87.1708 156.7362 150.1072 28.1939 -87.8991 -40.0485 -162.5809 82.9971 82.1702 -40.3622 -154.7842 -163.5856 73.882 -40.54 -75.1697 164.1548 48.3585 47.8447 -72.8308 171.3729 163.0762 42.4007 -73.3955 -85.747 36.9095 151.536 37.8143 160.4709 -84.9026 153.3428 -84.0006 30.6258 75.0598 -162.9254 -46.7771 -163.3143 -41.2996 74.8487 -47.9267 74.088 -169.7636 87.8225 -151.6485 -35.7366 -150.0925 -29.5635 86.3484 -35.7092 84.8199 -159.2683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 354 354 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 112218 LenC2= 21091 LenP2D= 64722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.18D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00170 0.00227 0.00345 0.00441 0.00480 0.00504 0.00539 0.00669 0.00707 0.00721 0.00859 0.01123 0.01208 0.01276 0.01444 0.01675 0.02075 0.02106 0.02164 0.02398 0.02437 0.02478 0.02560 0.03308 0.03349 0.03499 0.03701 0.03879 0.03902 0.04072 0.04245 0.04264 0.04312 0.04367 0.04566 0.04655 0.04688 0.04696 0.04735 0.04804 0.04871 0.04916 0.05010 0.05083 0.05484 0.05496 0.05527 0.05605 0.05661 0.05776 0.05972 0.05989 0.06263 0.07128 0.07134 0.07222 0.07418 0.07601 0.07755 0.08403 0.08448 0.08479 0.08638 0.08661 0.08730 0.08773 0.08781 0.08797 0.08819 0.08864 0.08882 0.08918 0.09195 0.09285 0.09498 0.09598 0.09642 0.09760 0.09777 0.09908 0.10207 0.10247 0.10930 0.12258 0.12402 0.12445 0.12536 0.12596 0.12617 0.12922 0.13041 0.13136 0.15072 0.15209 0.15419 0.16475 0.16529 0.16712 0.18850 0.20005 0.20962 0.21146 0.21380 0.22201 0.22521 0.23272 0.24071 0.25471 0.26775 0.27301 0.27470 0.27714 0.28004 0.28109 0.28229 0.28316 0.28386 0.28500 0.28653 0.28771 0.28972 0.29110 0.29188 0.29631 0.29664 0.30676 0.30838 0.31446 0.31536 0.31710 0.31739 0.31772 0.31833 0.31881 0.31912 0.31939 0.31979 0.32022 0.32035 0.32067 0.32150 0.32179 0.32216 0.32313 0.32492 0.32704 0.32752 0.32818 0.32825 0.32832 0.32837 0.32854 0.32866 0.32883 0.32886 0.32899 0.32937 0.32947 0.32968 0.32983 0.33030 0.33056 0.33073 0.33095 0.33237 0.33470 0.34580 0.37424 0.39959 0.56910 RFO step: Lambda=-4.80727517D-08. 1 2 0.00083506 0.00000050 0.00000054 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 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 3.04083 3.30706 3.33993 3.31325 2.79214 2.79931 2.79609 2.81454 2.79231 2.81153 2.92571 2.10833 2.08977 2.92522 2.09158 2.09919 2.92712 2.08811 2.09939 2.92771 2.10003 2.08822 2.95124 2.09524 2.08741 2.92334 2.09072 2.09862 2.92952 2.09845 2.09340 2.93617 2.08998 2.09762 2.92351 2.09424 2.09843 2.93026 2.09495 2.09428 2.92804 2.09731 2.09426 2.92440 2.09174 2.09852 2.93341 2.09763 2.09452 2.09381 2.09398 2.93086 2.09541 2.09864 2.09437 2.09325 2.93296 2.09472 2.09451 2.09394 2.10002 1.93845 1.94297 2.02461 1.90757 1.79185 1.84949 2.17266 2.04995 2.03965 2.11681 2.01138 2.06128 2.16229 2.03013 2.03119 2.00914 1.89818 1.88713 1.88996 1.89868 1.87667 2.00598 1.90246 1.87251 1.88715 1.91975 1.87166 1.97758 1.89273 1.91315 1.90444 1.91670 1.85505 1.98134 1.93664 1.87661 1.90107 1.91422 1.84918 2.05159 1.83891 1.89284 1.90626 1.89771 1.86824 2.02384 1.88281 1.86478 1.89722 1.91789 1.87145 2.02076 1.86740 1.90767 1.91073 1.89037 1.86061 2.01392 1.89083 1.86948 1.90095 1.91570 1.86747 2.00499 1.88217 1.89532 1.91758 1.89676 1.86173 2.02426 1.91771 1.85776 1.89126 1.91914 1.84559 2.02334 1.87658 1.90940 1.90933 1.88603 1.85187 2.00494 1.88915 1.87598 1.90053 1.91515 1.87371 1.97829 1.92419 1.88064 1.92804 1.89678 1.85062 2.02438 1.90363 1.88721 1.88115 1.91034 1.84945 2.01702 1.89460 1.90209 1.90655 1.88316 1.85366 1.97840 1.89648 1.91978 1.88333 1.92171 1.85982 2.01457 1.87683 1.90858 1.91348 1.88527 1.85920 1.97167 1.88545 1.92633 1.89929 1.92375 1.85290 2.80735 -0.56005 -1.32540 1.59039 0.63240 -2.73500 2.28327 -0.39793 0.13551 -2.54569 -1.78412 1.81786 1.83882 -0.92468 -2.32731 1.19238 -0.32684 -3.09034 -2.14094 2.01854 -0.01430 1.22525 -0.89845 -2.93129 1.77749 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0.00015 0.00020 0.00068 0.00070 0.00070 0.00068 0.00070 0.00070 0.00064 0.00066 0.00067 0.00198 0.00200 0.00194 0.00214 0.00217 0.00210 0.00218 0.00221 0.00214 -0.00007 -0.00007 -0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00016 -0.00018 -0.00017 -0.00019 -0.00021 -0.00019 -0.00022 -0.00024 -0.00022 0.00007 0.00008 0.00007 -0.00005 -0.00004 -0.00005 0.00005 0.00006 0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00014 -0.00017 -0.00019 -0.00015 -0.00017 -0.00019 -0.00015 -0.00018 -0.00020 -0.00183 -0.00168 -0.00174 -0.00171 -0.00156 -0.00162 -0.00166 -0.00151 -0.00157 0.00065 0.00055 0.00056 0.00066 0.00057 0.00057 0.00064 0.00055 0.00056 -0.00017 -0.00022 -0.00021 -0.00011 -0.00016 -0.00015 -0.00015 -0.00020 -0.00019 -0.00033 -0.00028 -0.00028 -0.00040 -0.00036 -0.00035 -0.00040 -0.00035 -0.00035 0.00039 0.00044 0.00040 0.00027 0.00032 0.00028 0.00032 0.00037 0.00033 3.04078 3.30695 3.34006 3.31331 2.79208 2.79935 2.79614 2.81450 2.79230 2.81157 2.92574 2.10833 2.08978 2.92525 2.09159 2.09918 2.92712 2.08809 2.09939 2.92766 2.10004 2.08827 2.95147 2.09523 2.08743 2.92334 2.09076 2.09860 2.92949 2.09846 2.09341 2.93612 2.08998 2.09760 2.92346 2.09426 2.09844 2.93025 2.09495 2.09428 2.92793 2.09728 2.09427 2.92434 2.09174 2.09853 2.93339 2.09762 2.09452 2.09382 2.09397 2.93082 2.09541 2.09863 2.09437 2.09326 2.93297 2.09472 2.09451 2.09394 2.10002 1.93849 1.94293 2.02465 1.90760 1.79191 1.84935 2.17278 2.04994 2.03966 2.11680 2.01122 2.06127 2.16220 2.03015 2.03126 2.00915 1.89822 1.88713 1.88996 1.89863 1.87665 2.00595 1.90247 1.87251 1.88718 1.91977 1.87164 1.97742 1.89273 1.91323 1.90435 1.91678 1.85516 1.98138 1.93664 1.87664 1.90104 1.91419 1.84918 2.05163 1.83900 1.89267 1.90628 1.89770 1.86827 2.02389 1.88284 1.86470 1.89719 1.91790 1.87148 2.02081 1.86737 1.90767 1.91071 1.89039 1.86059 2.01379 1.89078 1.86953 1.90099 1.91574 1.86751 2.00511 1.88212 1.89526 1.91759 1.89672 1.86174 2.02423 1.91773 1.85777 1.89124 1.91917 1.84558 2.02328 1.87676 1.90924 1.90923 1.88612 1.85191 2.00495 1.88916 1.87596 1.90051 1.91517 1.87370 1.97832 1.92423 1.88061 1.92802 1.89677 1.85060 2.02434 1.90359 1.88728 1.88119 1.91032 1.84944 2.01703 1.89453 1.90214 1.90658 1.88315 1.85365 1.97832 1.89653 1.91978 1.88336 1.92172 1.85980 2.01439 1.87686 1.90866 1.91344 1.88539 1.85920 1.97169 1.88544 1.92636 1.89936 1.92365 1.85289 2.80682 -0.55991 -1.32593 1.59053 0.63176 -2.73496 2.28262 -0.39819 0.13483 -2.54599 -1.78483 1.81754 1.83909 -0.92443 -2.32693 1.19274 -0.32645 -3.08996 -2.14047 2.01897 -0.01388 1.22505 -0.89869 -2.93154 1.77665 -0.34449 -2.36579 -1.57269 2.58936 0.56806 2.02723 -0.08971 -2.10818 -1.58782 2.57843 0.55996 -2.88027 1.25513 -0.75967 0.70667 -1.44111 2.82728 -1.34040 2.81519 0.81966 1.42289 -0.70470 -2.70023 1.47076 -0.66072 -2.66802 -1.32171 2.83000 0.82269 -0.88762 -3.02267 1.25229 1.24058 -0.89447 -2.90269 -3.00800 1.14013 -0.86809 0.74939 -1.38624 2.88792 2.87883 0.74320 -1.26583 -1.36576 2.78180 0.77277 1.23016 -0.91446 -2.92551 -2.94263 1.19594 -0.81511 -0.91565 -3.06027 1.21187 0.70547 -1.44624 2.84641 2.87269 0.72098 -1.26957 -1.39401 2.73746 0.74692 -0.45026 -2.59233 1.68703 1.64232 -0.49975 -2.50358 -2.60779 1.53333 -0.47050 0.96401 -1.16370 3.10076 3.08787 0.96016 -1.05857 -1.15219 3.00329 0.98456 1.23515 -0.93635 -2.94852 -2.93613 1.17555 -0.83661 -0.91387 -3.08537 1.18565 0.58269 -1.54435 2.73523 2.71285 0.58582 -1.41779 -1.53101 2.62514 0.62154 -0.88309 -3.03125 1.24024 1.24240 -0.90576 -2.91746 -3.00981 1.12522 -0.88648 -1.51488 2.67468 0.64491 0.65061 -1.44302 2.81040 2.66003 0.56640 -1.46336 -0.84154 -2.98309 1.28793 1.28334 -0.85821 -2.87038 -2.99099 1.15065 -0.86152 -1.18714 2.99411 0.97536 0.93441 -1.16752 3.09691 2.98058 0.87865 -1.14010 -1.46445 0.67442 2.67827 0.70499 2.84387 -1.43547 2.72841 -1.41590 0.58795 1.18876 -2.99332 -0.96998 -2.95265 -0.85154 1.17180 -0.94473 1.15638 -3.10346 1.51275 -2.67648 -0.65125 -2.64847 -0.55451 1.47072 -0.62914 1.46482 -2.79313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.004423 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.316336e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 2 3 4 5 6 7 8 9 10 11 12 24 25 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 20 40 41 21 42 43 22 44 45 23 46 47 19 48 49 50 51 21 52 53 54 55 23 56 57 58 59 1.6091 1.75 1.7674 1.7533 1.4775 1.4813 1.4796 1.4894 1.4776 1.4878 1.5482 1.1157 1.1059 1.548 1.1068 1.1108 1.549 1.105 1.1109 1.5493 1.1113 1.105 1.5617 1.1088 1.1046 1.547 1.1064 1.1105 1.5502 1.1105 1.1078 1.5538 1.106 1.11 1.5471 1.1082 1.1104 1.5506 1.1086 1.1082 1.5495 1.1098 1.1082 1.5475 1.1069 1.1105 1.5523 1.11 1.1084 1.108 1.1081 1.5509 1.1088 1.1106 1.1083 1.1077 1.5521 1.1085 1.1084 1.1081 1.1113 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 2 2 2 3 3 4 1 1 6 1 1 8 1 1 10 3 3 3 12 12 24 3 3 3 13 13 26 4 4 4 14 14 28 4 4 4 15 15 30 5 5 5 16 16 32 5 5 5 17 17 34 6 6 6 18 18 36 7 7 7 19 19 38 8 8 8 20 20 40 9 9 9 21 21 42 10 10 10 22 22 44 11 11 11 23 23 46 12 12 12 19 19 48 13 13 13 18 18 50 14 14 14 21 21 52 15 15 15 20 20 54 16 16 16 23 23 56 17 17 17 22 22 58 1 1 1 1 1 1 3 3 3 4 4 4 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 23 23 23 23 23 23 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 22 44 45 44 45 45 23 46 47 46 47 47 19 48 49 48 49 49 18 50 51 50 51 51 21 52 53 52 53 53 20 54 55 54 55 55 23 56 57 56 57 57 22 58 59 58 59 59 111.065 111.3238 116.0017 109.2956 102.6655 105.9677 124.4842 117.4532 116.8635 121.2841 115.2434 118.1026 123.8898 116.3177 116.3789 115.1153 108.7577 108.1245 108.2864 108.7861 107.525 114.9345 109.0028 107.2869 108.1259 109.9937 107.2383 113.3068 108.4454 109.6155 109.1165 109.8189 106.2865 113.5225 110.9615 107.5218 108.9234 109.6766 105.9504 117.5473 105.3619 108.4519 109.2206 108.7307 107.0425 115.9575 107.8772 106.8442 108.7025 109.8872 107.2262 115.7808 106.9944 109.3013 109.4767 108.3103 106.6052 115.3889 108.3364 107.113 108.9164 109.7615 106.9981 114.8772 107.8404 108.594 109.8694 108.6762 106.6695 115.9817 109.8766 106.4418 108.361 109.9588 105.7445 115.9288 107.5203 109.4003 109.3963 108.0614 106.1045 114.8744 108.2401 107.4856 108.8923 109.7302 107.3556 113.3479 110.2478 107.7527 110.4688 108.6774 106.0327 115.9886 109.0699 108.1293 107.7819 109.4543 105.9654 115.5668 108.5528 108.9818 109.2371 107.897 106.2067 113.3541 108.6601 109.9951 107.907 110.1061 106.5596 115.4265 107.5346 109.3534 109.6343 108.018 106.5243 112.9684 108.0286 110.3704 108.8214 110.2226 106.1634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 8 8 8 40 40 40 41 41 41 9 9 9 42 42 42 43 43 43 10 10 10 44 44 44 45 45 45 11 11 11 46 46 46 47 47 47 12 12 12 48 48 48 49 49 49 14 14 14 52 52 52 53 53 53 16 16 16 56 56 56 57 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 3 3 3 3 3 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 12 24 25 12 24 25 13 26 27 13 26 27 14 28 29 14 28 29 15 30 31 15 30 31 16 32 33 16 32 33 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 22 44 45 22 44 45 22 44 45 23 46 47 23 46 47 23 46 47 19 48 49 19 48 49 19 48 49 18 50 51 18 50 51 18 50 51 21 52 53 21 52 53 21 52 53 20 54 55 20 54 55 20 54 55 23 56 57 23 56 57 23 56 57 22 58 59 22 58 59 22 58 59 13 50 51 13 50 51 13 50 51 15 54 55 15 54 55 15 54 55 17 58 59 17 58 59 17 58 160.8495 -32.0884 -75.9396 91.1224 36.2341 -156.7039 130.8216 -22.8 7.7644 -145.8571 -102.2227 104.1558 105.3564 -52.9801 -133.3453 68.3182 -18.7267 -177.0632 -122.667 115.6539 -0.8191 70.2017 -51.4774 -167.9504 101.8426 -19.6891 -135.5018 -90.097 148.3714 32.5587 116.1169 -5.1879 -120.8275 -90.9854 147.7099 32.0702 -164.9741 71.9661 -43.4728 40.5217 -82.5381 162.0231 -76.7549 161.3502 47.0147 81.5697 -40.3252 -154.6608 84.2981 -37.8256 -152.8354 -75.6998 162.1765 47.1667 -50.8786 -173.2092 71.7252 71.0551 -51.2755 -166.3411 -172.3686 65.3008 -49.7648 42.9297 -79.4367 165.4578 164.9369 42.5704 -72.5351 -78.2601 159.3734 44.2679 70.4686 -52.4061 -167.6334 -168.6048 68.5206 -46.7068 -52.4748 -175.3494 69.4232 40.3816 -82.9034 163.0468 164.5538 41.2687 -72.781 -79.9078 156.8071 42.7574 -25.9114 -148.6442 96.5484 93.9751 -28.7577 -143.565 -149.5403 87.7269 -27.0804 55.2383 -66.6712 177.6633 176.9237 55.0143 -60.6513 -66.0151 172.0755 56.41 70.7779 -53.6384 -168.928 -168.2175 67.3662 -47.9234 -52.3482 -176.7646 67.9458 33.3814 -88.4889 156.7134 155.4376 33.5673 -81.2305 -87.7233 150.4064 35.6086 -50.5954 -173.6766 71.0602 71.1842 -51.8969 -167.1601 -172.4489 64.47 -50.7932 -86.7882 153.2575 36.9618 37.2853 -82.6691 161.0353 152.4172 32.4628 -83.8329 -48.1116 -170.822 73.8928 73.6281 -49.0822 -164.3675 -171.2757 66.014 -49.2713 -68.0552 171.5182 55.8518 53.5 -66.9266 177.407 170.738 50.3114 -65.355 -83.8972 38.6542 153.4656 40.3992 162.9506 -82.238 156.3351 -81.1135 33.6979 68.1295 -171.4881 -55.5598 -169.1514 -48.769 67.1594 -54.1062 66.2762 -177.7955 86.6514 -153.3758 -37.3368 -151.7617 -31.7889 84.2501 -36.0657 83.907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.1858609999998 AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.1,23.4/rA:59P4O1NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3545972 0.2077850 0.1679905 -9.92081 -9.91957 -9.91789 -9.91724 -9.91569 -9.91388 -9.88508 -9.88389 -9.88379 -9.88340 -9.88230 -9.88039 -9.87938 -9.87742 -9.87625 -9.87232 -9.87183 -9.87181 -6.43276 -4.64970 -4.64794 -4.64765 -0.91559 -0.83161 -0.81865 -0.81586 -0.72047 -0.71370 -0.70937 -0.69192 -0.68945 -0.68826 -0.62854 -0.60196 -0.59803 -0.59131 -0.58820 -0.58678 -0.55266 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0.32955 0.33484 0.34687 0.34933 0.35427 0.36035 0.36269 0.37095 0.37698 0.37883 0.38472 0.39059 0.39301 0.39736 0.40202 0.40880 0.41235 0.42182 0.42651 0.43022 0.43748 0.44083 0.44253 0.45103 0.45438 0.46127 0.47377 0.48102 0.48493 0.49246 0.49788 0.50267 0.51632 0.52602 0.53302 0.53884 0.54679 0.55305 0.56155 0.57043 0.58048 0.58676 0.60338 0.61227 0.62119 0.64011 0.65117 0.66562 0.67586 0.68463 0.69758 0.72092 0.74480 0.76681 0.79415 0.83272 0.84042 0.86150 0.87029 0.88284 0.89396 0.89840 0.90337 0.92082 0.93437 0.94650 0.95077 0.96549 0.97925 0.98586 0.99367 0.99791 1.01060 1.01635 1.03055 1.03201 1.04993 1.05532 1.06365 1.06600 1.07255 1.08126 1.09022 1.10792 1.12058 1.13024 1.13915 1.14504 1.15255 1.15414 1.17205 1.17425 1.17550 1.18951 1.19410 1.19964 1.22152 1.23095 1.24140 1.26388 1.27222 1.28816 1.30472 1.30576 1.32995 1.35544 1.37521 1.39212 1.40498 1.43287 1.44568 1.45572 1.46750 1.49752 1.51455 1.52519 1.54084 1.57466 1.60014 1.60523 1.78232 4.87638 4.89501 4.92440 6.46049 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0.00121 0.00478 0.00077 -0.00976 0.01440 0.02233 0.00646 0.00210 -0.03546 0.03106 -0.01960 0.00680 -0.01965 0.01309 -0.00192 0.01975 0.01601 -0.01013 -0.02150 0.04886 -0.08363 -0.02769 0.00696 0.04221 -0.00669 0.02098 0.00607 0.05383 0.01222 -0.01031 -0.00682 -0.02239 -0.06271 0.12598 -0.10629 0.03411 0.01871 -0.04476 -0.03395 0.04349 -0.06069 -0.00057 0.04203 0.00785 -0.08773 0.03700 0.12758 -0.04338 -0.15300 -0.25524 0.15271 -0.11544 0.20240 0.37818 0.38635 0.04308 0.08092 -0.15595 0.16197 0.05136 0.10112 -0.18058 -0.08181 -0.04847 0.12354 0.03828 -0.36068 -0.14285 0.63287 0.25374 -0.08045 -0.47680 -0.09503 -0.21403 -0.99536 -0.04883 0.30278 0.03453 0.00691 0.20122 0.45633 -0.17769 0.44112 0.04366 -0.32093 -0.15977 -0.17685 -0.24798 -0.06599 0.00857 -0.27086 -0.23319 0.03306 0.15982 -0.38426 -0.17122 0.19898 0.40391 -0.30784 0.14609 -0.46967 -0.05313 -0.48944 0.42615 0.67396 -0.62193 -0.89013 1.06180 -0.24344 -0.19598 0.05571 0.03936 -0.97958 0.25718 -0.12570 0.16764 -0.44575 0.06159 0.46942 -0.49809 -0.08599 0.02209 -0.05625 -0.49969 -0.12049 0.56174 -0.17431 -0.17488 0.45143 -0.01646 0.15660 -0.11251 0.00606 0.29627 -0.08377 -0.06835 -0.05279 0.30077 0.28508 -0.18981 0.07209 0.09252 0.22217 -0.22556 -0.21599 0.24615 0.09279 0.42737 0.98444 0.98810 0.30894 -0.60419 -0.66817 0.89618 0.19895 0.88880 0.56781 -0.18970 0.01875 0.10047 -0.49023 -0.09259 -0.32455 0.03227 -0.00600 0.10209 -0.08654 -0.11673 -0.01413 0.57875 -0.34017 0.10457 0.39739 0.54790 -0.51338 -0.34396 0.49062 -0.64076 -0.12922 -0.57686 0.27655 0.41971 -0.13241 -0.04442 -0.97909 0.26688 0.29328 0.41188 -0.14736 0.52874 -0.03557 0.16266 -0.07970 -0.08276 -1.00441 -0.05588 -0.06785 0.06785 -0.26065 -1.08884 0.05000 1.11422 0.80292 1.49861 1.22545 -0.69128 0.01639 -0.24694 -0.32723 0.30254 -0.46633 -0.53056 0.23533 -0.37512 0.25222 -0.31726 -0.38973 0.01489 0.04638 0.22069 0.24276 -0.29916 -0.27945 0.28942 -0.22561 -0.05603 -0.10966 -0.20374 0.07873 -0.26131 0.06175 -0.19015 -0.25603 0.07074 -0.03701 -0.00444 -0.09033 0.01553 -0.08621 -0.00676 -0.00387 0.00722 -0.01383 -0.01574 -0.01510 0.07015 -0.00377 -0.00469 -0.05468 -0.00663 -0.00981 0.02178 0.01578 -0.01383 -0.09157 -0.02606 0.01705 -0.00747 0.02492 -0.01765 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.6561 -0.5705 -2.2244 2.3883 -144.8438 -145.4098 -154.5383 0.6348 3.2229 -0.4202 3.4202 2.8541 -6.2743 0.6348 3.2229 -0.4202 11.3365 43.9174 3.0175 -2.6916 9.2866 6.6710 12.7074 15.6065 2.8174 1.1424 -5429.7308 -3264.1467 -1431.8746 -448.1945 -102.9126 -425.2681 -136.2747 -93.4975 -124.3243 -1437.7325 -1133.9654 -758.3667 -45.1771 -43.3536 -144.8492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.1858609999998 AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.1,23.4/rA:59P4O1NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3010983 0.2035421 0.1514942 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= 298 298 298 298 298 MxSgAt= 59 MxSgA2= 59. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F 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= 23005 NPrTT= 112218 LenC2= 20801 LenP2D= 63228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.41D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 300 300 300 300 300 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1286.09687600058 -1286.05245549800 0.044420502578 -1286.53042282313 -0.477967325128 -1286.54267862766 -0.012255804530 -1286.74019525441 -0.197516626751 -1286.78294622499 -0.042750970578 -1286.78473735932 -0.001791134330 -1286.78507258048 -0.000335221169 -1286.78511192000 -0.000039339520 -1286.78534421567 -0.000232295669 -1286.78535151436 -0.000007298692 -1286.78535015650 0.000001357868 -1286.78535268300 -0.000002526508 -1286.78535285403 -0.000000171030 -1286.78535286204 -0.000000008008 -1286.78535286266 -0.000000000619 -1286.78535286267 -0.000000000011 -1286.78535286275 -0.000000000078 -1286.78535286 18 1.281408503092e+03 -8.108594724924e+03 2.991233196121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310688 IEndB= 310688 NGot= 939524096 MDV= 939326459 LenX= 939326459 LenY= 939229918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58129464e-01 -2.24460916e-01 -8.75146240e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 15 8 7 7 7 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 1 1 1 1 0.036589727 -0.028179099 -0.085506135 -0.031841800 0.019207879 0.095523242 -0.019294828 0.001479860 -0.006453858 0.006324476 -0.008452282 0.005999864 0.002329318 0.011438064 0.004999222 0.011246948 -0.004252332 -0.010522213 0.009966733 -0.011227062 0.010819197 -0.001292088 0.004293968 -0.007634328 -0.003401445 0.008260652 0.008656152 0.010004334 -0.003822139 -0.019883848 -0.018093579 -0.009123458 -0.008493157 0.000028691 0.003502571 -0.006992219 0.000061579 0.007247005 0.016177012 0.001248990 -0.002008252 -0.007380148 0.001817328 -0.001883668 0.006014011 0.015071893 -0.001774765 0.004597900 -0.003821374 -0.002258081 0.010105482 -0.008558982 -0.001666998 -0.004535578 -0.009434410 0.006295341 0.001302537 0.004035462 0.005669493 -0.005997898 0.001999019 0.007818600 0.001356628 0.003377168 0.001691783 0.011635142 -0.003862956 0.006711100 0.006205289 -0.000321429 0.003122461 0.001592223 -0.004929482 -0.002232362 0.004260569 -0.005074654 0.000488392 -0.004221428 0.003467771 0.004956002 -0.001267355 -0.000131081 0.003037991 0.007351624 -0.002378970 0.001339816 0.001113533 -0.001779766 0.000566538 -0.001286485 0.002432412 -0.007299338 -0.006587413 -0.001510032 -0.005570156 0.002884532 -0.013164550 0.010252384 0.004745900 0.011919697 0.015241769 -0.000911564 0.002478794 -0.002445152 0.001960734 0.002483831 -0.002155294 -0.001319219 0.000890010 -0.004503125 -0.000655858 0.000823723 -0.005478592 -0.004219190 0.000743218 -0.003776578 -0.000640225 0.007344580 -0.008121016 0.001982326 0.001787884 -0.001968162 -0.002381536 0.001701901 0.000188327 -0.001169481 -0.001862464 -0.001082505 0.001149592 -0.000811210 0.001225689 -0.002857139 -0.012951634 0.005310451 -0.004370223 0.000588674 0.003225435 -0.007227798 -0.003090427 0.000181258 -0.004427492 -0.000212955 -0.002031944 -0.000324703 0.000015843 0.000831554 -0.000595858 -0.005179085 -0.010428054 0.001711806 -0.000187464 0.000254901 0.001092556 -0.000023159 0.000506517 -0.001393675 0.000625618 -0.001386596 0.001519304 0.001991270 -0.000276657 0.000312159 0.010563172 -0.006052527 0.001397597 0.001828552 0.001035625 -0.001046592 -0.001871685 0.002520837 -0.003779555 -0.000440887 -0.000333668 0.000512190 -0.000266221 0.001887599 -0.002896155 0.095523242 0.012106937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1286.83110789171 -1286.83113940235 -0.000031510635 -1286.83113721749 0.000002184855 -1286.83114112729 -0.000003909792 -1286.83152891694 -0.000387789652 -1286.83153526684 -0.000006349906 -1286.83153477787 0.000000488973 -1286.83153537744 -0.000000599568 -1286.83153542899 -0.000000051547 -1286.83153543175 -0.000000002768 -1286.83153543211 -0.000000000360 -1286.83153543209 0.000000000021 -1286.83153543209 -0.000000000002 -1286.83153543 13 1.280615643260e+03 -7.956030446943e+03 2.915397887705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310688 IEndB= 310688 NGot= 939524096 MDV= 939326459 LenX= 939326459 LenY= 939229918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.459989 -18.696331 -13.994388 -13.992604 -13.992004 -9.923411 -9.922295 -9.919542 -9.916928 -9.916233 -9.915874 -9.891195 -9.890172 -9.889793 -9.889024 -9.888699 -9.887532 -9.883402 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14.675190 2.103774 1.836854 1.780652 2.314639 1.422424 1.412228 1.412442 1.416518 1.415552 1.412361 1.677537 1.493367 1.496935 1.457024 1.454313 1.448897 1.616458 1.339583 1.366958 1.341091 1.304728 1.360847 1.356327 1.190615 1.190573 1.147265 1.119957 1.070861 1.077245 1.018530 1.036509 1.053009 1.031751 1.096202 1.117277 1.227081 1.134546 1.201847 1.127177 1.129743 1.231470 1.239342 1.171668 1.323299 1.249675 1.273931 1.603198 1.278975 1.339145 1.442612 1.218870 1.393995 1.292130 1.263347 1.204846 1.285110 1.277385 1.249265 1.290983 1.210502 1.207112 1.258462 1.927999 2.039018 1.855931 1.816506 1.871731 3.027977 1.857088 1.730301 1.698649 1.425333 1.103743 1.302884 1.127749 1.080353 1.213212 1.265067 1.154800 1.118747 1.232631 1.225573 1.059164 1.317799 1.107953 1.216542 1.292198 1.167654 1.249774 1.093603 1.235459 1.271301 1.162600 1.229391 1.292508 1.333256 1.355573 1.362096 1.332634 1.345782 1.332931 1.265784 1.428478 1.336388 1.309044 1.424345 1.264654 1.283033 1.305782 1.406594 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2.717449 2.817211 2.660407 2.744131 2.714275 2.718760 2.727425 2.736563 2.691260 2.743275 2.800845 2.710917 2.783851 2.775236 2.731488 2.824234 2.827346 2.854827 2.835657 2.999105 2.978493 2.808031 3.074050 2.849954 3.089076 2.870096 3.029559 3.155470 3.091100 3.202593 3.137747 3.369230 3.209947 3.644980 4.949365 11.483238 11.524525 11.492365 25.557480 57.416294 57.417781 57.418527 57.411158 57.408506 57.411195 57.399774 57.404185 57.398033 57.394122 57.386867 57.389060 57.379768 57.377562 57.384249 57.385473 57.375198 57.374486 80.069795 80.069644 80.074367 105.844690 431.604096 1.280615643260D+03 PT22248.800S 2018-01-20T15:36:05.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74218 1.22739 0.95367 1.02629 1.01071 0.23688 1.83046 1.83027 1.83245 0.16526 0.16535 0.16468 0.57618 0.57473 0.59096 0.29144 0.31447 0.10815 1.13247 0.85922 0.94106 1.03864 1.17777 1.19289 1.03926 0.46007 0.46378 0.35387 1.15932 0.83100 0.80919 0.79451 1.15815 0.97392 0.91037 0.43372 0.24293 0.12155 1.15930 0.83101 0.80094 0.84281 0.92974 1.17997 0.93680 0.22249 0.43942 0.16054 1.15940 0.83087 0.81680 0.80537 0.91109 0.99932 1.11090 0.12387 0.26935 0.38850 1.17437 0.81419 0.73353 0.61098 0.90044 0.92884 0.78202 0.12138 0.19170 0.10652 1.17436 0.81420 0.73207 0.62301 0.87723 0.86650 0.87133 0.11856 0.14953 0.16474 1.17434 0.81418 0.73118 0.63096 0.89514 0.87433 0.85367 0.12681 0.13168 0.10208 1.17436 0.81420 0.73038 0.62051 0.87255 0.94578 0.79525 0.06514 0.23844 0.08348 1.17436 0.81412 0.73045 0.63015 0.87220 0.84858 0.89073 0.14216 0.11455 0.15406 1.17436 0.81408 0.73017 0.63902 0.78414 0.91289 0.91589 0.10031 0.14454 0.17931 1.17429 0.81415 0.72407 0.63615 0.85677 0.91503 0.89372 0.04882 0.18814 0.16709 1.17428 0.81421 0.72476 0.61007 0.85493 0.92186 0.89011 0.06371 0.19869 0.16118 1.17431 0.81413 0.72578 0.61606 0.87732 0.89486 0.88335 0.07004 0.14250 0.15984 1.17429 0.81418 0.72458 0.61893 0.86418 0.89494 0.90252 0.11139 0.16419 0.16798 1.17429 0.81411 0.72561 0.61251 0.89701 0.89197 0.87266 0.17138 0.15103 0.07888 1.17428 0.81419 0.72232 0.62927 0.89537 0.87383 0.89926 0.16451 0.08402 0.16563 1.17428 0.81423 0.72441 0.61877 0.89558 0.89569 0.87385 0.13669 0.15191 0.07769 1.17428 0.81419 0.72286 0.62852 0.90152 0.89444 0.86597 0.17817 0.16756 0.05475 1.17430 0.81424 0.72620 0.60968 0.87877 0.90126 0.87922 0.14731 0.17707 0.09864 1.17428 0.81415 0.72294 0.63782 0.91998 0.88350 0.85870 0.13226 0.14508 0.05084 1.17427 0.81422 0.72113 0.63735 0.86210 0.92047 0.88575 0.06079 0.18886 0.16612 1.17429 0.81422 0.72520 0.61678 0.86857 0.88288 0.91255 0.06663 0.14348 0.14891 0.51177 0.27885 0.51196 0.27633 0.51042 0.25963 0.51281 0.28286 0.51456 0.24812 0.51315 0.27962 0.51463 0.27587 0.50718 0.25084 0.51228 0.27510 0.51350 0.28414 0.51253 0.30072 0.51243 0.27250 0.51428 0.28387 0.51608 0.24301 0.50552 0.22826 0.51527 0.28212 0.51594 0.28906 0.51595 0.29121 0.51644 0.28710 0.51435 0.26764 0.51482 0.28329 0.51426 0.26953 0.50244 0.22434 0.51510 0.28899 0.51558 0.29701 0.51587 0.28193 0.51935 0.27516 0.51620 0.27584 0.51594 0.28198 0.51487 0.29430 0.51678 0.29382 0.51347 0.28837 0.51664 0.28158 0.50910 0.23590 0.51588 0.28628 0.51653 0.30551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 P O N N N 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 H H H H 1.358464 -0.659032 -0.434655 -0.503039 -0.415467 -0.363965 -0.391517 -0.334372 -0.340098 -0.371358 -0.394718 -0.418232 -0.413812 -0.358178 -0.437194 -0.389446 -0.422676 -0.363099 -0.402260 -0.406697 -0.339532 -0.431073 -0.353497 0.209382 0.211711 0.229954 0.204329 0.237320 0.207237 0.209499 0.241987 0.212614 0.202361 0.186754 0.215073 0.201856 0.240912 0.266213 0.202608 0.194992 0.192837 0.196459 0.218009 0.201892 0.216203 0.273222 0.195906 0.187415 0.202204 0.205493 0.207963 0.202083 0.190826 0.189402 0.198165 0.201781 0.255002 0.197834 0.177960 0.00000 -9.92341 -9.92230 -9.91954 -9.91693 -9.91623 -9.91587 -9.89119 -9.89017 -9.88979 -9.88902 -9.88870 -9.88753 -9.88340 -9.88216 -9.88017 -9.87802 -9.87710 -9.87564 -6.42953 -4.64597 -4.64558 -4.64523 -0.87436 -0.81548 -0.81447 -0.81104 -0.71689 -0.71007 -0.70425 -0.69277 -0.68975 -0.68704 -0.63100 -0.60474 -0.59838 -0.59370 -0.59128 -0.58881 -0.55428 -0.51746 -0.50709 -0.50055 -0.49306 -0.48763 -0.47258 -0.44724 -0.44125 -0.42650 -0.41695 -0.41330 -0.40235 -0.40003 -0.39792 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74219 1.22739 0.95372 1.02687 1.00939 0.25460 1.82895 1.82952 1.83143 0.16589 0.16610 0.16440 0.55161 0.55247 0.58876 0.29928 0.32627 0.15763 1.13266 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0.29421 0.51390 0.29163 0.51303 0.29802 0.51506 0.29024 0.51353 0.27229 0.51386 0.28606 0.51729 0.27746 0.50918 0.24404 0.51333 0.29620 0.51350 0.30222 0.51519 0.28555 0.51506 0.28597 0.51542 0.28669 0.51485 0.28389 0.51381 0.29936 0.51516 0.29654 0.51420 0.28337 0.51544 0.28978 0.51069 0.24876 0.51522 0.28854 0.51347 0.31079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 P O N N N 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 H H H H 1.323512 -0.623816 -0.512192 -0.509545 -0.481263 -0.312779 -0.348569 -0.334940 -0.326458 -0.344637 -0.352111 -0.409500 -0.378625 -0.357141 -0.420984 -0.414601 -0.390636 -0.367602 -0.385846 -0.397758 -0.351914 -0.399928 -0.357784 0.192434 0.234825 0.238782 0.198195 0.234079 0.205220 0.237058 0.226256 0.208925 0.226964 0.224754 0.198807 0.197561 0.204301 0.233721 0.191798 0.194470 0.188951 0.194704 0.214177 0.200079 0.205248 0.246782 0.190464 0.184285 0.199263 0.198974 0.197887 0.201264 0.186831 0.188308 0.202425 0.194782 0.240558 0.196242 0.175742 0.00000 5.70347842e-01 -3.00824733e-01 -1.33680347e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4497 -0.7646 -3.3978 3.7724 -143.9637 -142.7256 -157.6839 0.0693 5.2436 -0.2477 4.1607 5.3988 -9.5595 0.0693 5.2436 -0.2477 22.1868 29.5219 -31.3309 0.4972 7.6729 0.9349 15.3035 13.2422 -1.2311 1.1437 -5493.9887 -3994.9503 -1473.0214 -410.4784 -97.4039 -407.4673 -258.6436 -94.1115 -254.0183 -1575.2666 -1153.8606 -887.1284 -83.9622 -46.6192 -134.1064 0 -1286.8315354 2.887E-9 1.567E-5 3.0933646,4.0138663,-7.1072309,0.0515029,3.8984735,-0.1841486 C01 [X(C18H36N3O1P1)] 0.5703478 -0.3008247 -1.3368035 @ -0.000077180 -0.000006069 0.000084434 0.000032104 -0.000002657 -0.000049965 0.000024457 0.000036961 -0.000031201 0.000050778 0.000029727 -0.000004179 -0.000028553 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0.000005580 -0.000003651 -0.000007753 -0.000003582 -0.000021338 0.000000686 -0.000009603 -0.000011771 0.000001363 0.000006344 -0.000003217 -0.000002166 -0.000001977 -0.000008551 0.000005277 -0.000004895 0.000003093 0.000002235 -0.000000703 0.000009854 0.000005678 -0.000001802 0.000011655 0.000007643 -0.000008397 -0.000001321 0.000002098 0.000001406 -0.000007762 0.000007132 0.000002148 -0.000003690 -0.000000315 0.000003869 -0.000000580 -0.000003655 -0.000006173 -0.000000196 -0.000003237 0.000013065 -0.000003126 -0.000012501 0.000003511 0.000008774 0.000006009 0.000001925 0.000003997 -0.000005824 -0.000012103 -0.000001550 0.000009396 -0.000006002 0.000002285 0.000003748 0.000005622 0.000011460 0.000005994 -0.000001450 0.000006256 0.000002147 -0.000004698 -0.000009487 -0.000006455 0.000000146 -0.000002155 0.000001304 0.000002371 -0.000005880 -0.000008496 -0.000001018 0.000000314 -0.000000645 0.000001313 0.000000467 -0.000007915 0.000005297 -0.000000462 -0.000010366 0.000001247 0.000003981 -0.000009879 0.000007439 0.000003915 -0.000007922 305.1858609999998 AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.1,23.4/rA:59P4O1NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000243648 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C18H36N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.1858609999998 0 1 AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.1,23.4/rA:59P4O1NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25098.inp" -scrdir="/scratch/" chk=000243648-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 000243648 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 31 16 14 14 14 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 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000453 0.000120 0.112205 0.022592 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.917234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2473.1853794933 310 708 310 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 59 59 59 1.00e+00 60 F C18H36N3OP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.1858609999998 AuxInfo=1/0/N:18,19,20,21,22,23,12,13,14,15,16,17,6,7,8,9,10,11,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)/CRV:22.1,23.4/rA:59P4O1NNNCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13s18;s14;s15s20;s16;s17s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3010983 0.2035421 0.1514942 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= 23005 NPrTT= 112218 LenC2= 20801 LenP2D= 63228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.41D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 300 300 300 300 300 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1286.12676821703 -1285.90440172302 0.222366494001 -1286.41180407579 -0.507402352765 -1284.94787244412 1.463931631668 -1286.75881305680 -1.810940612675 -1286.82897851456 -0.070165457760 -1286.83054783034 -0.001569315783 -1286.83099953546 -0.000451705119 -1286.83105883200 -0.000059296542 -1286.83106543953 -0.000006607531 -1286.83123106563 -0.000165626094 -1286.83123717912 -0.000006113493 -1286.83123252794 0.000004651180 -1286.83123854375 -0.000006015807 -1286.83123870272 -0.000000158976 -1286.83123870434 -0.000000001616 -1286.83123870446 -0.000000000125 -1286.83123870452 -0.000000000060 -1286.83123870 18 1.280617096495e+03 -7.956032317302e+03 2.915398602609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311212 IEndB= 311212 NGot= 939524096 MDV= 939325935 LenX= 939325935 LenY= 939229394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523192 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 2.26D+02 2.92D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 3.69D+01 1.01D+00. 177 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 7.82D-02 4.64D-02. 177 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.13D-05 2.64D-04. 75 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 1.17D-09 1.92D-06. 5 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 5.98D-14 2.60D-08. 1 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 3.29D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 789 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.784 -1.629 233.483 1.257 2.153 204.822 377.412 -1.680 373.030 -0.291 5.408 382.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13904.300S 2018-01-20T16:34:15.000+01:00 -76.45996 -18.69631 -13.99439 -13.99254 -13.99197 -9.92340 -9.92229 -9.91953 -9.91692 -9.91625 -9.91587 -9.89119 -9.89016 -9.88978 -9.88901 -9.88869 -9.88753 -9.88338 -9.88216 -9.88018 -9.87803 -9.87708 -9.87565 -6.42951 -4.64595 -4.64556 -4.64520 -0.87435 -0.81548 -0.81446 -0.81103 -0.71688 -0.71007 -0.70424 -0.69277 -0.68975 -0.68704 -0.63100 -0.60474 -0.59838 -0.59370 -0.59128 -0.58881 -0.55428 -0.51746 -0.50709 -0.50054 -0.49306 -0.48764 -0.47257 -0.44723 -0.44125 -0.42650 -0.41694 -0.41330 -0.40234 -0.40002 -0.39792 -0.39188 -0.38919 -0.38383 -0.37772 -0.36531 -0.36196 -0.35878 -0.35272 -0.35054 -0.34462 -0.34250 -0.33669 -0.32982 -0.32280 -0.32184 -0.31616 -0.30598 -0.30170 -0.29736 -0.28947 -0.28737 -0.28435 -0.27950 -0.27630 -0.27550 -0.27184 -0.26951 -0.26879 -0.26397 -0.26122 -0.25802 -0.21178 -0.20707 -0.17847 -0.17248 -0.16965 0.01736 0.04868 0.05739 0.06321 0.07384 0.07460 0.08055 0.08621 0.08840 0.09533 0.09761 0.10184 0.10777 0.11000 0.11677 0.11781 0.12392 0.12646 0.12868 0.13204 0.13745 0.13914 0.14275 0.14543 0.14678 0.15226 0.15546 0.15868 0.15971 0.16274 0.16377 0.16993 0.17720 0.17773 0.18083 0.18550 0.18792 0.19283 0.19681 0.20330 0.20519 0.20833 0.20846 0.21384 0.21845 0.22165 0.22452 0.22661 0.22761 0.23328 0.23796 0.24226 0.24412 0.24826 0.25213 0.26362 0.26730 0.27133 0.27526 0.28353 0.28623 0.28800 0.29288 0.29561 0.30251 0.30736 0.31111 0.31858 0.32281 0.32640 0.33044 0.33755 0.34411 0.34923 0.35367 0.35682 0.35984 0.37118 0.37735 0.37951 0.38221 0.38326 0.38966 0.39502 0.39876 0.40226 0.41080 0.41501 0.42013 0.42502 0.43307 0.43739 0.43951 0.45082 0.45664 0.46464 0.46827 0.47437 0.48164 0.48778 0.49896 0.50728 0.51275 0.52404 0.53551 0.53714 0.55218 0.55970 0.56526 0.57251 0.57537 0.60154 0.61325 0.62797 0.64406 0.65092 0.66007 0.67554 0.67951 0.69962 0.71900 0.76013 0.76663 0.79635 0.79965 0.84266 0.86055 0.87629 0.87780 0.89165 0.89399 0.91209 0.92503 0.93187 0.94233 0.94978 0.96761 0.97158 0.98323 0.99174 0.99525 0.99956 1.00723 1.02132 1.02590 1.02958 1.03506 1.05069 1.06452 1.07595 1.08032 1.09446 1.10219 1.10790 1.11273 1.12405 1.12550 1.13062 1.13802 1.14148 1.15282 1.15462 1.16379 1.17314 1.17489 1.18835 1.19844 1.20102 1.20577 1.23581 1.24988 1.26450 1.28136 1.30248 1.31800 1.34003 1.36394 1.36851 1.38232 1.39888 1.42377 1.44669 1.48196 1.48483 1.50993 1.54049 1.57245 1.60231 1.74053 4.82373 4.83216 4.86217 6.40830 22.47904 22.48806 22.49532 22.55805 22.56454 22.56720 22.59761 22.60425 22.61313 22.65726 22.66070 22.67313 22.68091 22.68967 22.69056 22.69869 22.70290 22.70978 31.50961 31.52094 31.57262 41.58260 166.79264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 P O N N N 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 H H H H 1.324133 -0.623963 -0.512339 -0.509527 -0.481305 -0.312323 -0.348962 -0.335569 -0.326126 -0.344766 -0.352223 -0.409392 -0.378818 -0.356773 -0.421218 -0.414381 -0.390768 -0.367719 -0.385514 -0.397965 -0.351507 -0.399562 -0.357778 0.192318 0.234751 0.238873 0.198254 0.234220 0.205295 0.236994 0.226199 0.208960 0.226948 0.224720 0.198822 0.197504 0.204208 0.233787 0.191845 0.194406 0.188920 0.194709 0.214185 0.199983 0.205176 0.246792 0.190488 0.184275 0.199260 0.198875 0.197855 0.201266 0.186836 0.188248 0.202321 0.194683 0.240425 0.196234 0.175728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P O N N N C C C C C C C C C C C C C C C C C C 1.324133 -0.623963 -0.512339 -0.509527 -0.481305 0.114745 0.088165 0.103946 0.137068 0.091142 0.071319 -0.007679 0.046814 0.026553 -0.012324 -0.009222 0.046512 0.015816 0.011216 -0.009862 0.039062 0.035546 0.014184 0.00000 2.66416252e-01 -7.14365081e-01 -1.27305467e+00 2.61784100e+02 -1.62893071e+00 2.33483228e+02 1.25742269e+00 2.15291977e+00 2.04822045e+02 -40.3286 -17.9054 -12.5220 -7.4619 0.0007 0.0012 0.0012 24.2256 37.4026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.5788 23.4328 37.2899 40.9584 52.2923 59.9137 80.4222 91.4546 106.6775 112.0072 131.7293 144.3783 178.5639 187.1107 202.9821 219.5556 226.9758 244.3509 259.5026 283.9373 294.9006 308.1300 326.6404 327.9450 340.5507 354.7498 362.1310 374.2559 390.3996 395.6217 419.1955 431.6266 476.0474 488.7960 495.8376 508.3305 535.1838 550.5218 614.8140 660.1965 673.4295 728.3766 742.6275 754.6650 759.3048 763.0609 801.7505 834.4987 838.7006 849.8522 855.5697 858.0208 872.3873 876.9575 883.6861 891.1911 897.7182 906.9254 918.1580 966.0240 967.0594 968.7880 989.2809 1003.1595 1004.6400 1015.4505 1027.1115 1031.1192 1038.8525 1052.6498 1058.0685 1059.7006 1097.8812 1099.2396 1101.6222 1127.6233 1132.3456 1141.8747 1167.2856 1169.4037 1177.0727 1179.7504 1183.9123 1188.5842 1212.9151 1213.5966 1216.8149 1232.6973 1240.2488 1240.5733 1259.5940 1261.8678 1265.5579 1275.5761 1278.9086 1284.2788 1303.1072 1317.9230 1326.4572 1329.2432 1333.0359 1333.2336 1339.2308 1340.4948 1342.6665 1346.2066 1348.1942 1349.5048 1349.8820 1350.8936 1358.0227 1362.0794 1363.8966 1365.7406 1367.3241 1370.8894 1380.7671 1440.3195 1443.7455 1448.8678 1452.5457 1454.5428 1456.4253 1460.6903 1462.2392 1464.9266 1465.7818 1467.8074 1469.4643 1470.8349 1474.2373 1476.1151 1476.6775 1485.8468 1490.1986 2896.5523 2945.0784 2949.9065 2950.5163 2952.3911 2953.1959 2953.8576 2959.3404 2960.6760 2965.3123 2966.2575 2968.0984 2968.9727 2969.3536 2972.9605 2976.3326 2978.1338 2980.4199 3009.6918 3010.3477 3016.6715 3018.5189 3018.6654 3021.0470 3026.2547 3026.8822 3028.0775 3030.7452 3032.9796 3037.8558 3039.6431 3044.2341 3045.2189 3050.5818 3051.6415 3052.1524 3.4848 3.0294 3.2533 3.5221 3.6864 3.2080 2.5724 3.3379 3.6341 2.8939 2.4572 2.5170 2.6118 2.1187 3.2435 4.1335 3.7394 3.0518 2.9312 2.2081 2.5209 2.2222 2.2547 2.9458 3.1334 3.0096 2.5385 2.9033 2.3913 3.1069 2.5371 2.9562 2.8553 1.4947 1.8164 2.2096 3.0793 3.6260 2.3166 3.0119 2.9812 1.3074 1.3367 2.2604 2.4692 2.6093 1.6183 1.8394 2.6454 2.7284 1.6666 1.8164 2.0981 2.4766 2.5952 1.9194 2.1470 1.8049 1.8797 2.1624 2.1082 2.1805 5.2832 2.0766 2.0342 2.2066 1.7321 1.8119 1.8784 2.0918 2.0721 2.0917 1.9316 1.9784 1.9063 2.1843 2.1945 2.0242 2.2643 2.3211 1.4275 1.5468 1.6284 3.2817 1.4735 1.4808 1.3330 1.3154 1.2741 1.2481 1.3151 1.3236 1.2886 1.1813 1.1485 1.1805 1.2220 1.2787 1.4252 1.3215 1.3301 1.2787 1.3390 1.2973 1.4096 1.3465 1.3585 1.2904 1.4037 1.3526 1.3988 1.3483 1.2499 1.3100 1.2854 1.3098 1.2821 1.0750 1.0804 1.0882 1.0839 1.0831 1.0818 1.0862 1.0840 1.0784 1.0823 1.0887 1.0820 1.0886 1.0849 1.0838 1.0898 1.0752 1.0830 1.0697 1.0677 1.0638 1.0638 1.0675 1.0629 1.0612 1.0603 1.0608 1.0626 1.0653 1.0623 1.0629 1.0625 1.0618 1.0657 1.0661 1.0641 1.0987 1.0977 1.0994 1.0956 1.0967 1.0956 1.0970 1.0995 1.0977 1.0980 1.0991 1.0996 1.0947 1.0998 1.0959 1.0933 1.0991 1.1007 0.0031 0.0010 0.0027 0.0035 0.0059 0.0068 0.0098 0.0164 0.0244 0.0214 0.0251 0.0309 0.0491 0.0437 0.0787 0.1174 0.1135 0.1074 0.1163 0.1049 0.1292 0.1243 0.1417 0.1867 0.2141 0.2232 0.1961 0.2396 0.2147 0.2865 0.2627 0.3245 0.3812 0.2104 0.2631 0.3364 0.5196 0.6475 0.5159 0.7734 0.7966 0.4087 0.4343 0.7585 0.8388 0.8951 0.6129 0.7547 1.0964 1.1610 0.7188 0.7879 0.9408 1.1222 1.1940 0.8982 1.0195 0.8747 0.9336 1.1890 1.1616 1.2058 3.0464 1.2312 1.2097 1.3406 1.0766 1.1350 1.1944 1.3656 1.3667 1.3839 1.3718 1.4085 1.3630 1.6364 1.6578 1.5551 1.8178 1.8701 1.1653 1.2685 1.3448 2.7315 1.2772 1.2850 1.1628 1.1776 1.1547 1.1317 1.2293 1.2418 1.2160 1.1324 1.1067 1.1472 1.2226 1.3085 1.4774 1.3758 1.3926 1.3391 1.4150 1.3735 1.4972 1.4378 1.4548 1.3846 1.5070 1.4544 1.5199 1.4738 1.3699 1.4397 1.4159 1.4503 1.4402 1.3139 1.3269 1.3459 1.3474 1.3501 1.3520 1.3654 1.3655 1.3635 1.3701 1.3820 1.3766 1.3876 1.3892 1.3914 1.4001 1.3985 1.4170 5.2879 5.4562 5.4541 5.4565 5.4824 5.4619 5.4552 5.4711 5.4785 5.5050 5.5227 5.5141 5.5200 5.5194 5.5296 5.5621 5.5712 5.5692 5.8639 5.8610 5.8948 5.8813 5.8882 5.8912 5.9192 5.9353 5.9303 5.9422 5.9571 5.9789 5.9592 6.0053 5.9875 5.9948 6.0306 6.0413 0.3289 0.1182 0.5110 0.1629 0.2813 0.2653 1.6354 0.8508 1.0891 0.6204 1.8252 2.4875 1.0721 0.1018 2.4379 2.4326 4.7001 6.9826 9.3515 0.5663 5.5205 0.4755 0.7326 5.9361 4.9529 5.8704 5.7033 3.6272 5.8894 2.1127 7.3671 12.3747 14.5054 2.5645 7.7392 7.9298 9.5916 23.6195 4.8376 89.7150 103.7895 5.6812 0.4275 5.7375 10.1140 5.7238 4.9660 15.8925 2.3784 10.7262 16.2103 50.0561 38.4236 50.6489 45.3592 18.1544 36.9110 16.0738 44.0279 7.1347 10.4188 1.9684 50.6484 16.6264 22.6654 20.2817 73.0129 40.7179 32.3005 6.4702 2.9177 20.6835 5.0651 1.8023 4.7117 3.0584 11.8996 16.9371 40.3144 26.1386 13.3180 20.7367 25.9258 27.1099 5.9749 12.4229 4.3747 7.4783 2.3976 2.7489 4.4169 10.7489 6.4257 4.5368 11.1366 17.0383 4.6361 8.9031 10.2687 1.5479 0.9501 2.5470 3.5109 1.0838 2.9862 1.7161 5.6707 1.6984 2.3199 0.8194 0.8389 2.2816 0.6299 3.7526 1.3614 5.7706 9.2008 4.6981 5.2636 7.1526 8.4353 9.4005 6.9511 6.2141 8.6389 11.2466 3.8887 6.7717 7.9247 20.4837 15.1912 17.2280 11.2847 15.8674 6.0845 63.5438 37.0594 9.2366 30.4045 46.7810 30.3480 20.7311 16.0707 36.1577 49.1036 46.8067 43.0284 20.1803 101.1240 51.5796 55.7138 39.8680 36.6409 32.1677 65.6076 52.6477 64.4210 23.4878 57.4940 32.5145 16.9594 114.3732 7.7644 37.5871 68.8383 42.2640 24.2575 103.4653 35.5095 30.9796 57.2670 15 8 7 7 7 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 1 1 1 1 -0.03 -0.01 0.02 -0.07 -0.05 0.04 0.01 -0.04 -0.01 0.00 0.03 0.00 -0.05 0.04 0.07 0.02 0.00 -0.02 -0.02 -0.06 -0.03 0.01 0.00 0.06 0.01 0.10 -0.03 -0.11 -0.02 -0.06 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