Gaussian 09 GINC-KIMIK2069 CBGUSER 000208524 EM64L-G09RevD.01 10-Nov-2017 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 282.2307999999998 1 1 AuxInfo=1/0/N:18,11,23,17,21,22,14,15,9,10,19,20,12,13,7,4,5,3,16,8,6,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,5.3,6.3,11.3,12.3,19.3,22.4/rA:57ON4CCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3s6;s6;s4;s5s9;s2;s8;s8;s12;s13;s6;s14s15;s11;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23135.inp" -scrdir="/scratch/" chk=000208524.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 6 52 3 4 5 11 7 24 25 9 26 27 10 28 29 7 8 16 30 31 12 13 32 10 33 34 35 36 18 37 38 14 39 40 15 41 42 17 43 44 17 45 46 19 20 47 48 49 50 51 21 53 22 54 23 55 23 56 57 1.4497 0.9921 1.5315 1.5394 1.5372 1.5355 1.5295 1.1158 1.1203 1.5336 1.1113 1.1127 1.5299 1.1176 1.1144 1.5495 1.5605 1.523 1.1133 1.1134 1.5412 1.5438 1.1177 1.5378 1.1086 1.1073 1.1088 1.1073 1.517 1.1169 1.1198 1.5353 1.1052 1.1075 1.5331 1.1099 1.1089 1.533 1.1073 1.1077 1.5328 1.108 1.1077 1.4037 1.4007 1.1077 1.1068 1.0984 1.0997 1.1053 1.397 1.089 1.3983 1.0906 1.3993 1.0912 1.3977 1.0908 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 5 2 2 2 7 7 24 2 2 2 9 9 26 2 2 2 10 10 28 1 1 1 7 7 8 3 3 3 6 6 30 6 6 6 12 12 13 4 4 4 10 10 33 5 5 5 9 9 35 2 2 2 18 18 37 8 8 8 14 14 39 8 8 8 15 15 41 12 12 12 17 17 43 13 13 13 17 17 45 6 6 19 14 14 14 15 15 47 11 11 11 49 49 50 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 1 2 2 2 2 2 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 52 4 5 11 5 11 11 7 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 8 16 8 16 16 6 30 31 30 31 31 12 13 32 13 32 32 10 33 34 33 34 34 9 35 36 35 36 36 18 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 17 43 44 43 44 44 17 45 46 45 46 46 19 20 20 15 47 48 47 48 48 49 50 51 50 51 51 21 53 53 22 54 54 23 55 55 23 56 56 22 57 57 110.1905 109.7278 111.649 111.6041 104.3735 110.2364 109.0115 114.591 107.9743 108.2695 109.2639 110.2092 106.1771 106.2187 110.7463 109.8319 112.5171 110.6784 106.8779 106.5636 109.5306 110.8553 111.9241 113.6033 104.3921 103.3816 109.3139 109.237 111.9719 111.7986 110.8395 116.0245 108.1233 111.1126 108.1828 107.7567 105.0532 111.6401 109.6307 108.4029 110.4837 108.4977 108.0877 106.839 110.7992 111.559 111.3098 111.1143 105.3003 107.0387 110.6741 111.6841 111.2661 111.1167 105.1343 113.5264 108.0109 107.9651 110.3092 110.1003 106.663 111.3275 110.6497 109.9273 108.9385 109.535 106.3295 111.649 109.7287 110.1375 109.7307 109.2601 106.1849 111.4929 109.7247 110.025 109.8999 109.7331 105.8082 111.584 109.9055 109.7053 109.8359 109.9768 105.6638 119.6924 120.7636 119.5403 110.8698 109.9449 110.1326 109.9286 110.1282 105.7121 113.4223 113.3859 110.088 107.8462 105.802 105.7474 120.1166 120.4826 119.3933 120.2092 120.0293 119.7545 120.1912 119.93 119.8761 120.145 119.921 119.9308 119.7975 120.0507 120.1492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 52 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 1 1 7 7 8 8 6 6 6 13 13 13 32 32 32 6 6 6 12 12 12 32 32 32 4 4 4 33 33 33 34 34 34 2 2 2 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 6 6 20 20 6 6 19 19 16 16 53 53 16 16 54 54 19 19 55 55 20 20 56 56 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 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 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 8 16 7 24 25 7 24 25 7 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 18 37 38 18 37 38 18 37 38 6 30 31 6 30 31 6 30 31 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 3 30 31 3 30 31 3 30 31 12 13 32 12 13 32 12 13 32 19 20 19 20 19 20 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 5 35 36 5 35 36 5 35 36 49 50 51 49 50 51 49 50 51 17 43 44 17 43 44 17 43 44 17 45 46 17 45 46 17 45 46 15 47 48 15 47 48 15 47 48 14 47 48 14 47 48 14 47 48 21 53 21 53 22 54 22 54 23 55 23 55 23 56 23 56 22 57 22 57 21 57 21 57 152.4615 33.0615 -88.3754 -177.3584 -55.3586 59.1955 67.4232 -170.577 -56.0229 -54.8627 67.1371 -178.3089 -149.159 88.3838 -29.4332 -29.3913 -151.8485 90.3345 87.5372 -34.92 -152.737 147.073 25.8196 -88.8483 28.608 -92.6454 152.6867 -89.1649 149.5817 34.9138 -59.0978 178.2453 63.2594 63.1058 -59.551 -174.5369 177.1133 54.4565 -60.5294 -92.8158 145.5028 30.7115 145.8894 24.208 -90.5833 29.5848 -92.0966 153.1121 19.1656 140.5734 -102.4527 140.4943 -98.098 18.8759 -100.0069 21.4009 138.3748 -17.0361 -138.4427 104.7913 102.6785 -18.728 -135.4941 -139.3998 99.1937 -17.5724 76.5904 -161.7598 -48.6671 -165.8559 -44.2061 68.8867 -40.7901 80.8597 -166.0476 59.0231 -63.7436 178.4768 -54.9209 -177.6876 64.5328 179.4853 56.7186 -61.061 -175.0838 5.6258 -61.2827 119.4269 64.4083 -114.8821 -177.4337 61.2692 -55.8747 -55.1554 -176.4526 66.4035 63.1687 -58.1285 -175.2724 178.3197 56.4351 -60.11 54.8701 -67.0146 176.4404 -63.7042 174.4111 57.8661 -1.3419 119.6902 -123.5252 -122.4257 -1.3936 115.3911 120.557 -118.4108 -1.6262 66.1533 -57.2968 -175.5254 -172.467 64.083 -54.1457 -55.0142 -178.4642 63.3071 56.0982 178.0901 -65.8893 178.389 -59.6192 56.4014 -65.6888 56.3031 172.3237 -55.3245 66.7724 -177.4614 66.559 -171.3441 -55.5779 -177.401 -55.3041 60.4621 -55.6822 -177.4454 66.4597 -177.5729 60.664 -55.4309 66.4738 -55.2894 -171.3843 55.2639 177.0365 -66.8806 -66.8732 54.8995 170.9823 177.2443 -60.983 55.0998 -179.4422 -0.45 -0.143 178.8492 179.4183 0.3813 0.1268 -178.9102 0.0193 179.4262 -178.9838 0.423 0.0133 -179.3356 179.0529 -0.2959 0.1212 179.5331 -179.2859 0.1259 -0.1375 -179.5488 179.2113 -0.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 105696 LenC2= 19118 LenP2D= 59239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.52D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00276 0.00354 0.00409 0.00468 0.00488 0.00493 0.00537 0.00592 0.00639 0.00869 0.00975 0.01437 0.01809 0.01850 0.01907 0.02013 0.02071 0.02090 0.02105 0.02109 0.02114 0.02116 0.02118 0.02253 0.02314 0.03268 0.03379 0.03521 0.03645 0.03838 0.03862 0.04122 0.04129 0.04144 0.04466 0.04504 0.04694 0.04746 0.04774 0.04813 0.04844 0.04851 0.04905 0.04972 0.05203 0.05252 0.05394 0.05435 0.05462 0.05478 0.05577 0.05655 0.05904 0.05999 0.06454 0.06942 0.07118 0.07232 0.07266 0.07353 0.07712 0.07968 0.08016 0.08092 0.08113 0.08144 0.08212 0.08346 0.08790 0.08903 0.09048 0.09250 0.09385 0.09643 0.11230 0.12023 0.12074 0.12306 0.12855 0.13303 0.13669 0.14506 0.15568 0.15948 0.15960 0.15999 0.16000 0.16005 0.16015 0.16032 0.16072 0.16168 0.17101 0.17294 0.17451 0.19358 0.20434 0.20963 0.21999 0.22003 0.22282 0.23534 0.24946 0.26514 0.26729 0.26808 0.27051 0.27153 0.27274 0.27701 0.27760 0.27925 0.28389 0.28840 0.28869 0.29016 0.29210 0.29325 0.29758 0.30024 0.30708 0.31001 0.31531 0.31650 0.31795 0.31811 0.31937 0.32007 0.32175 0.32266 0.32445 0.32478 0.32603 0.32708 0.32736 0.32758 0.32810 0.32836 0.32844 0.32849 0.32859 0.32874 0.32887 0.32892 0.32938 0.33101 0.33122 0.33701 0.33759 0.33890 0.34680 0.34700 0.34731 0.34747 0.34941 0.36730 0.38523 0.41619 0.41753 0.45393 0.45682 0.45902 0.46596 0.49115 RFO step: Lambda=-5.56034926D-07. 1 2 3 0.00218203 0.00000242 0.00000000 0.00000166 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 2.81242 1.87346 2.92541 2.91941 2.92732 2.92445 2.91098 2.08726 2.08605 2.91385 2.07815 2.08552 2.91898 2.08325 2.07656 2.93957 2.98776 2.91905 2.09305 2.08220 2.93494 2.94004 2.09870 2.96123 2.08190 2.08345 2.08237 2.08326 2.89815 2.08365 2.08306 2.92852 2.09144 2.09682 2.92580 2.10836 2.08864 2.91793 2.09065 2.09667 2.91973 2.09576 2.08988 2.68580 2.67632 2.08960 2.09668 2.08420 2.08478 2.08688 2.66838 2.07363 2.67281 2.06984 2.67299 2.06978 2.66999 2.07012 2.06899 1.89390 1.89934 1.97871 1.96169 1.76969 1.94853 1.89761 2.07549 1.83246 1.84447 1.88514 1.93213 1.88467 1.83973 1.91378 1.85089 2.00634 1.94948 1.89659 1.83755 1.85609 1.88614 1.95055 2.03112 1.89289 1.82399 1.90934 1.93805 1.92847 1.94791 1.91436 2.09011 1.81963 1.93213 1.87553 1.88565 1.84422 1.99108 1.94545 1.85121 1.92086 1.88370 1.86485 1.83663 1.92315 1.94263 1.95557 1.93943 1.86785 1.84727 1.91591 1.95018 1.94835 1.93805 1.86544 2.00850 1.85041 1.83238 1.92650 1.95466 1.88363 1.94802 1.93829 1.90807 1.88857 1.91108 1.86793 1.94925 1.92332 1.92708 1.86735 1.92436 1.86995 1.95565 1.90987 1.90473 1.92582 1.90428 1.86094 1.94208 1.90320 1.91280 1.91124 1.92990 1.86274 2.08895 2.12807 2.06580 1.93348 1.92216 1.91160 1.92321 1.90983 1.86217 1.97335 1.97430 1.88161 1.89639 1.86870 1.86328 2.11047 2.10084 2.07179 2.10941 2.08722 2.08653 2.09797 2.09037 2.09479 2.09987 2.08903 2.09425 2.08282 2.09940 2.10092 2.71420 0.64901 -1.46640 -2.89171 -0.78151 1.20862 1.43657 -2.73641 -0.74628 -0.72420 1.38600 -2.90706 -2.78651 1.32771 -0.71698 -0.69644 -2.86540 1.37309 1.32139 -0.84757 -2.89226 2.70704 0.63489 -1.39449 0.67431 -1.39784 2.85596 -1.38077 2.83027 0.80088 -1.05508 3.09350 1.10207 1.08493 -1.04967 -3.04110 3.02286 0.88827 -1.10317 -1.27114 2.91553 0.93989 2.92874 0.83222 -1.14342 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-0.00127 -0.00124 -0.00120 -0.00127 -0.00124 -0.00120 0.00095 0.00058 0.00077 0.00099 0.00062 0.00081 0.00096 0.00058 0.00078 0.00020 0.00060 0.00054 0.00014 0.00055 0.00048 0.00058 0.00098 0.00092 0.00017 0.00018 0.00006 0.00062 0.00064 0.00051 0.00033 0.00035 0.00023 0.00132 0.00143 0.00144 0.00140 0.00151 0.00152 0.00113 0.00124 0.00125 -0.00127 -0.00161 -0.00157 -0.00096 -0.00129 -0.00125 -0.00100 -0.00134 -0.00130 -0.00194 -0.00183 -0.00144 -0.00263 -0.00252 -0.00214 -0.00253 -0.00242 -0.00203 0.00228 0.00172 0.00239 0.00183 0.00281 0.00225 0.00061 0.00066 0.00055 0.00020 0.00025 0.00015 0.00006 0.00011 0.00001 0.00042 0.00048 0.00055 0.00009 0.00015 0.00022 0.00014 0.00021 0.00027 -0.00090 -0.00109 -0.00097 -0.00091 -0.00111 -0.00098 -0.00093 -0.00113 -0.00101 -0.00348 -0.00354 -0.00356 -0.00318 -0.00325 -0.00327 -0.00310 -0.00316 -0.00319 -0.00020 -0.00014 -0.00007 -0.00013 -0.00007 -0.00001 -0.00028 -0.00022 -0.00016 -0.00036 -0.00035 -0.00025 -0.00040 -0.00039 -0.00030 -0.00035 -0.00034 -0.00025 -0.00004 -0.00003 -0.00008 -0.00018 -0.00017 -0.00022 -0.00018 -0.00016 -0.00022 0.00026 0.00024 0.00031 0.00022 0.00020 0.00027 0.00020 0.00017 0.00024 -0.00034 -0.00023 0.00019 0.00031 0.00034 0.00038 -0.00021 -0.00017 -0.00007 -0.00006 -0.00018 -0.00017 0.00010 -0.00009 0.00006 -0.00013 -0.00005 0.00018 -0.00005 0.00018 0.00003 -0.00020 0.00022 -0.00001 2.81238 1.87348 2.92550 2.91942 2.92752 2.92457 2.91125 2.08723 2.08604 2.91393 2.07808 2.08553 2.91908 2.08324 2.07650 2.93970 2.98788 2.91914 2.09300 2.08211 2.93515 2.93999 2.09867 2.96120 2.08184 2.08350 2.08235 2.08322 2.89831 2.08353 2.08299 2.92857 2.09140 2.09686 2.92579 2.10841 2.08865 2.91797 2.09063 2.09667 2.91968 2.09575 2.08989 2.68580 2.67634 2.08959 2.09668 2.08427 2.08472 2.08685 2.66838 2.07364 2.67284 2.06983 2.67303 2.06979 2.67000 2.07013 2.06900 1.89389 1.89931 1.97883 1.96174 1.76976 1.94859 1.89734 2.07592 1.83240 1.84462 1.88497 1.93193 1.88448 1.83997 1.91395 1.85075 2.00646 1.94922 1.89646 1.83802 1.85601 1.88610 1.95036 2.03097 1.89291 1.82437 1.90918 1.93776 1.92907 1.94762 1.91416 2.08988 1.81961 1.93229 1.87534 1.88592 1.84423 1.99175 1.94482 1.85131 1.92077 1.88373 1.86475 1.83672 1.92312 1.94251 1.95555 1.93953 1.86782 1.84726 1.91576 1.95020 1.94833 1.93815 1.86550 2.00854 1.85048 1.83206 1.92673 1.95468 1.88356 1.94808 1.93837 1.90817 1.88845 1.91095 1.86792 1.94929 1.92330 1.92697 1.86728 1.92450 1.86996 1.95566 1.90999 1.90466 1.92579 1.90422 1.86098 1.94195 1.90329 1.91284 1.91127 1.92987 1.86276 2.08890 2.12809 2.06585 1.93346 1.92216 1.91158 1.92321 1.90982 1.86222 1.97336 1.97435 1.88142 1.89640 1.86873 1.86337 2.11044 2.10083 2.07183 2.10938 2.08710 2.08668 2.09797 2.09037 2.09480 2.09986 2.08902 2.09427 2.08284 2.09938 2.10093 2.71267 0.64666 -1.46819 -2.89131 -0.78112 1.20884 1.43684 -2.73615 -0.74619 -0.72371 1.38648 -2.90674 -2.78592 1.32791 -0.71664 -0.69569 -2.86504 1.37359 1.32190 -0.84745 -2.89201 2.70583 0.63370 -1.39564 0.67305 -1.39908 2.85476 -1.38203 2.82902 0.79968 -1.05414 3.09408 1.10284 1.08592 -1.04905 -3.04029 3.02382 0.88885 -1.10239 -1.27094 2.91614 0.94043 2.92888 0.83277 -1.14294 0.86930 -1.22681 3.08067 0.45484 2.56619 -1.64780 2.56479 -1.60705 0.46215 -1.54734 0.56400 2.63320 -0.40233 -2.50729 1.70951 1.60553 -0.49943 -2.56581 -2.49043 1.68779 -0.37859 1.30579 -2.90950 -0.92699 -2.92498 -0.85708 1.12543 -0.78994 1.27796 -3.02271 1.14090 -1.04777 -3.07082 -0.85866 -3.04733 1.21280 -3.01319 1.08133 -0.94173 -2.99680 0.17348 -0.96913 2.20116 1.17445 -1.93844 3.12688 1.01786 -1.03946 -0.95500 -3.06402 1.16185 1.07394 -1.03508 -3.09240 -3.08353 1.12671 -0.93555 0.97208 -1.10087 3.12006 -1.06874 3.14150 1.07924 -0.03082 2.05283 -2.15045 -2.12078 -0.03713 2.04278 2.07379 -2.12575 -0.04584 1.02660 -1.13841 3.08871 3.12004 0.95502 -1.10104 -1.06390 3.05427 0.99820 0.96225 3.10419 -1.14866 3.10014 -1.04110 0.98923 -1.15298 0.98896 3.01929 -0.98691 1.12313 -3.12676 1.11905 -3.05409 -1.02080 -3.13630 -1.02625 1.00704 -0.95709 -3.08920 1.15118 -3.09005 1.06103 -0.98178 1.15408 -0.97803 -3.02084 0.96570 3.09719 -1.14361 -1.13966 0.99183 3.03422 3.09570 -1.05599 0.98640 -3.11804 0.00888 -0.00412 3.12280 3.11160 -0.02283 -0.00166 -3.13609 0.00517 3.13661 -3.12198 0.00946 0.00643 -3.12680 3.14087 0.00763 -0.00038 3.13169 -3.13179 0.00028 -0.00536 -3.13742 3.12785 -0.00420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000024 0.009087 0.002182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188402e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 6 52 3 4 5 11 7 24 25 9 26 27 10 28 29 7 8 16 30 31 12 13 32 10 33 34 35 36 18 37 38 14 39 40 15 41 42 17 43 44 17 45 46 19 20 47 48 49 50 51 21 53 22 54 23 55 23 56 57 1.4883 0.9914 1.5481 1.5449 1.5491 1.5476 1.5404 1.1045 1.1039 1.5419 1.0997 1.1036 1.5447 1.1024 1.0989 1.5556 1.5811 1.5447 1.1076 1.1019 1.5531 1.5558 1.1106 1.567 1.1017 1.1025 1.1019 1.1024 1.5336 1.1026 1.1023 1.5497 1.1067 1.1096 1.5483 1.1157 1.1053 1.5441 1.1063 1.1095 1.5451 1.109 1.1059 1.4213 1.4162 1.1058 1.1095 1.1029 1.1032 1.1043 1.412 1.0973 1.4144 1.0953 1.4145 1.0953 1.4129 1.0955 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 6 3 3 3 4 4 5 2 2 2 7 7 24 2 2 2 9 9 26 2 2 2 10 10 28 1 1 1 7 7 8 3 3 3 6 6 30 6 6 6 12 12 13 4 4 4 10 10 33 5 5 5 9 9 35 2 2 2 18 18 37 8 8 8 14 14 39 8 8 8 15 15 41 12 12 12 17 17 43 13 13 13 17 17 45 6 6 19 14 14 14 15 15 47 11 11 11 49 49 50 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 1 2 2 2 2 2 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 52 4 5 11 5 11 11 7 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 8 16 8 16 16 6 30 31 30 31 31 12 13 32 13 32 32 10 33 34 33 34 34 9 35 36 35 36 36 18 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 17 43 44 43 44 44 17 45 46 45 46 46 19 20 20 15 47 48 47 48 48 49 50 51 50 51 51 21 53 53 22 54 54 23 55 55 23 56 56 22 57 57 108.5126 108.8243 113.3717 112.3966 101.3956 111.6423 108.7249 118.9168 104.9924 105.6801 108.0108 110.7027 107.9834 105.409 109.6517 106.0484 114.955 111.6968 108.6663 105.2841 106.3461 108.0678 111.7581 116.3749 108.4547 104.5072 109.3972 111.0418 110.4933 111.6068 109.6849 119.7545 104.257 110.7031 107.4597 108.04 105.6662 114.0805 111.4662 106.0667 110.0573 107.9278 106.8478 105.2311 110.1883 111.3046 112.0457 111.1212 107.0198 105.8406 109.7738 111.7373 111.6322 111.0422 106.8821 115.0785 106.0209 104.9876 110.38 111.9937 107.9241 111.6132 111.0557 109.3243 108.2071 109.4968 107.0248 111.6838 110.1984 110.4134 106.991 110.2576 107.1401 112.0505 109.4276 109.1333 110.3411 109.1073 106.6243 111.2732 109.0454 109.5956 109.5062 110.5751 106.7272 119.6882 121.9297 118.3616 110.7805 110.1319 109.5264 110.1917 109.4252 106.6943 113.0644 113.119 107.8081 108.6553 107.0689 106.7583 120.9209 120.3692 118.7045 120.8604 119.589 119.5494 120.2051 119.7697 120.0227 120.3137 119.6926 119.9919 119.3369 120.2867 120.374 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 52 52 52 4 4 4 5 5 5 11 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 1 1 7 7 8 8 6 6 6 13 13 13 32 32 32 6 6 6 12 12 12 32 32 32 4 4 4 33 33 33 34 34 34 2 2 2 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 6 6 20 20 6 6 19 19 16 16 53 53 16 16 54 54 19 19 55 55 20 20 56 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 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 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 8 16 7 24 25 7 24 25 7 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 18 37 38 18 37 38 18 37 38 6 30 31 6 30 31 6 30 31 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 3 30 31 3 30 31 3 30 31 12 13 32 12 13 32 12 13 32 19 20 19 20 19 20 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 5 35 36 5 35 36 5 35 36 49 50 51 49 50 51 49 50 51 17 43 44 17 43 44 17 43 44 17 45 46 17 45 46 17 45 46 15 47 48 15 47 48 15 47 48 14 47 48 14 47 48 14 47 48 21 53 21 53 22 54 22 54 23 55 23 55 23 56 23 56 22 57 22 57 21 57 21 155.5122 37.1856 -84.0183 -165.6829 -44.7773 69.2487 82.3096 -156.7848 -42.7588 -41.4937 79.412 -166.562 -159.6552 76.0725 -41.0798 -39.9029 -164.1752 78.6725 75.7102 -48.5622 -165.7144 155.1022 36.3766 -79.8985 38.6354 -80.0903 163.6347 -79.112 162.1623 45.8872 -60.4519 177.2447 63.144 62.162 -60.1414 -174.2421 173.1973 50.8939 -63.2068 -72.8307 167.0477 53.8517 167.8043 47.6827 -65.5133 49.7744 -70.3472 176.4567 26.0511 147.0212 -94.4154 146.9163 -92.1136 26.4498 -88.6753 32.2948 150.8582 -23.1275 -143.7391 97.8651 91.9098 -28.7019 -147.0976 -142.756 96.6324 -21.7634 74.8891 -166.6101 -53.0227 -167.534 -49.0332 64.5542 -45.2027 73.2981 -173.1145 65.4797 -59.928 -175.8625 -49.047 -174.4546 69.6108 -172.4981 62.0942 -53.8403 -171.8347 9.8412 -55.6638 126.0121 67.1306 -111.1935 179.1222 58.2814 -59.5884 -54.729 -175.5698 66.5604 61.5287 -59.3121 -177.1819 -176.6973 64.5281 -53.6347 55.6909 -63.0837 178.7535 -61.2423 179.9831 61.8203 -1.7142 117.681 -123.1561 -121.4595 -2.0643 117.0987 118.873 -121.7317 -2.5688 59.0192 -65.0235 177.1738 178.9474 54.9047 -62.898 -60.7794 175.178 57.3753 55.1444 177.8652 -65.8095 177.6329 -59.6463 56.679 -66.0448 56.676 173.0013 -56.5255 64.3706 -179.1359 64.1396 -174.9643 -58.4707 -179.6767 -58.7806 57.713 -54.8349 -176.9965 65.9623 -177.0362 60.8021 -56.2391 66.134 -56.0276 -173.0688 55.3152 177.4419 -65.542 -65.3102 56.8165 173.8327 177.3596 -60.5137 56.5024 -178.6308 0.5216 -0.2471 178.9053 178.2624 -1.3297 -0.0831 -179.6753 0.3001 179.7179 -178.8661 0.5517 0.3627 -179.1476 179.9549 0.4447 -0.0189 179.4219 -179.4352 0.0056 -0.3088 -179.7491 179.1999 -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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:18,11,23,17,21,22,14,15,9,10,19,20,12,13,7,4,5,3,16,8,6,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,5.3,6.3,11.3,12.3,19.3,22.4/rA:57ON4CCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3s6;s6;s4;s5s9;s2;s8;s8;s12;s13;s6;s14s15;s11;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3357280 0.1854145 0.1427045 -10.07152 -10.06057 -10.03081 -10.02714 -10.02515 -10.02451 -10.01022 -10.00320 -10.00116 -9.99958 -9.99949 -9.99902 -9.99642 -9.98415 -9.98209 -9.96999 -9.96968 -9.96440 -1.06000 -1.05286 -0.88848 -0.87507 -0.85533 -0.84457 -0.82159 -0.81384 -0.79075 -0.77727 -0.76687 -0.75856 -0.73659 -0.72173 -0.68600 -0.66873 -0.65865 -0.64902 -0.63709 -0.63263 -0.62039 -0.61389 -0.59984 -0.58446 -0.57441 -0.55767 -0.55588 -0.54762 -0.53935 -0.52280 -0.52087 -0.50885 -0.50448 -0.50153 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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 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0.02832 -0.01873 0.01356 0.00076 0.03498 -0.01110 0.00779 -0.03618 -0.01305 -0.02254 -0.00486 0.08594 -0.03569 -0.05842 0.04272 0.02201 -0.03361 0.01335 -0.06847 -0.01647 0.01632 -0.05471 0.02151 -0.03228 0.00781 -0.05963 -0.04155 0.00159 -0.05732 -0.01677 -0.02153 0.03247 0.00057 -0.00867 -0.06375 -0.04677 -0.01035 0.00712 -0.00336 -0.00792 0.01033 -0.00747 0.01117 -0.00032 0.03493 0.08073 -0.00129 -0.02126 0.00305 0.00525 -0.02225 0.06984 0.02454 -0.05550 -0.03634 0.00928 0.00154 0.00113 0.03530 0.02255 -0.04634 -0.03645 -0.04762 -0.02557 -0.01105 -0.02759 -0.01994 -0.00963 0.00818 0.02648 -0.01888 0.00243 -0.02423 0.01636 -0.03839 0.01687 0.02259 0.00831 0.09495 0.01885 -0.11477 0.01012 0.09227 -0.05920 -0.03918 0.00034 -0.01913 -0.07964 -0.04413 0.04947 -0.01422 0.01363 0.04151 0.00205 0.00542 0.06882 0.01542 -0.04956 -0.06481 0.08421 0.08584 0.09599 0.02571 -0.01788 0.10125 0.02627 -0.01461 0.05230 0.02225 -0.02752 0.04449 0.02034 -0.03519 0.04920 -0.00948 0.16609 -0.16756 -0.02859 0.11022 -0.28634 0.03136 0.25651 0.37082 -0.07591 0.47689 0.69762 0.22797 0.10373 0.13300 -0.01364 0.14295 0.36617 0.01472 -0.03317 -0.10194 -0.41001 -0.34567 -0.49698 -0.03125 -0.31499 -0.11879 -0.01230 -0.02029 0.04422 -0.16568 -0.09102 0.59798 0.25386 -0.05496 -0.05308 0.02863 0.01999 -0.00325 -0.00652 -0.00113 -0.00460 0.00093 -0.00069 0.00834 0.00237 0.00289 -0.00227 0.00591 0.00325 -0.00125 -0.00026 -0.00150 -0.00161 0.00213 0.00041 0.00409 0.01256 -0.00013 0.00174 0.00000 0.00017 0.00009 -0.00002 0.00004 0.00140 -0.00011 -0.00004 0.00041 -0.00004 0.00003 -0.00087 0.00025 -0.00011 0.00227 0.00066 0.00214 0.00190 -0.00016 0.00045 0.00006 -0.00001 0.00011 -0.00236 -0.00187 -0.00877 -0.00088 -0.00072 -0.00106 0.00020 -0.00072 0.00520 0.00236 0.00896 -0.00275 0.00499 -0.00379 -0.01077 -0.00167 0.00487 0.00008 -0.00527 -0.00412 -0.00514 0.00330 -0.00571 -0.01241 0.03585 0.00087 -0.00071 -0.03801 -0.02699 0.03491 -0.01789 0.04070 0.03864 0.00924 -0.00335 0.05609 0.00346 -0.01129 -0.01218 0.02993 0.04952 -0.00106 0.02402 0.00386 0.01814 -0.01035 -0.03351 0.03921 0.04930 -0.10071 0.00566 -0.03562 0.00002 0.08293 0.01641 -0.09973 0.02716 0.00325 0.01016 -0.00078 0.01235 0.01015 0.00138 0.00379 0.00502 0.01571 -0.02124 0.05076 -0.08040 0.00438 -0.01229 0.01086 0.03745 0.01630 -0.06906 0.03557 -0.22750 -0.01899 0.29531 0.05294 -0.27121 0.17669 -0.05270 0.07614 0.17664 -0.12950 0.27790 -0.02648 -0.02770 0.08795 0.37510 -0.62145 0.07075 -0.14021 0.07426 -0.12167 0.02537 -0.23020 -0.23540 -0.16840 0.07854 0.24518 -0.25626 0.12457 0.16478 0.41001 -0.17421 0.06341 -0.12609 -0.02942 -0.17812 0.04756 0.54544 -0.34996 -0.36780 0.23954 0.10686 -0.16143 0.17593 -0.54514 -0.27657 -0.00780 0.02546 0.13540 0.06869 0.30975 -0.13167 -0.56561 0.02159 -0.23713 -0.33493 -0.48495 -0.00885 0.23516 -0.26706 -0.54230 -0.17169 0.00380 -0.47267 0.20061 -0.09632 0.42756 0.02298 0.87817 -0.06285 0.55665 2.32248 0.22100 -0.28873 -0.13982 0.38067 -0.15621 0.85571 0.43009 -0.54540 -0.43698 -0.12904 -0.06757 0.38921 0.25094 0.55526 -0.41460 -0.03335 -0.27979 0.08426 -0.44469 0.13424 -0.27039 -0.52501 0.22022 0.44576 0.19994 0.13268 -0.55170 -0.08523 -0.44232 0.91929 0.79757 -1.71848 2.51066 0.98066 -1.12005 -0.25284 1.45853 -1.01081 -0.16913 0.12317 -0.09021 -0.42897 0.03995 -0.03434 -0.12955 0.24360 0.27905 0.05049 -0.25451 0.16444 0.03402 0.01291 0.22643 -0.07968 -0.66295 -0.73847 -0.39127 -0.03928 -0.13661 -0.14703 -0.08251 0.08182 0.09718 0.01980 -0.44565 -0.25775 -0.40850 -0.14586 0.22316 -0.33742 0.57623 0.22001 -0.52243 0.90860 -0.08381 -0.75243 -0.67971 0.26387 -1.29174 -1.85281 -0.57883 -0.17441 -0.24055 0.04136 -0.45034 -1.20970 -0.19324 0.11583 0.43785 1.99225 1.44566 1.62575 -0.13866 1.14007 0.76672 0.13158 -0.17359 -0.34791 0.57119 0.00109 -1.80845 -0.98631 0.12450 -0.00632 0.09219 -0.10750 0.01819 0.04740 0.00019 0.04213 -0.00326 0.00174 -0.08498 -0.02604 -0.03209 0.01342 -0.05469 -0.02822 0.00051 -0.02362 0.03283 0.02755 -0.04400 0.00113 -0.08086 -0.03028 -0.01127 0.00282 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 1 8.5623 0.3027 -1.2349 8.6562 -85.2421 -121.3896 -120.9050 0.2022 -2.4608 -3.1148 23.9368 -12.2107 -11.7261 0.2022 -2.4608 -3.1148 136.9670 -59.3963 3.8042 -21.4578 9.1915 -19.9459 18.2397 -16.1113 7.8566 -5.4239 -5575.5322 -2621.2739 -1555.3726 253.0767 -11.1962 417.5059 420.2999 -50.1515 436.6403 -1421.6802 -1228.7611 -680.9402 135.5771 -29.7928 135.7593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:18,11,23,17,21,22,14,15,9,10,19,20,12,13,7,4,5,3,16,8,6,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,5.3,6.3,11.3,12.3,19.3,22.4/rA:57ON4CCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3s6;s6;s4;s5s9;s2;s8;s8;s12;s13;s6;s14s15;s11;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3395707 0.1837926 0.1380068 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= 284 285 285 286 287 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F 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= 21321 NPrTT= 105696 LenC2= 19060 LenP2D= 59020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.05D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 284 285 285 286 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -948.602028039562 -948.730974859728 -0.128946820166 -949.058734195179 -0.327759335451 -949.067965372696 -0.009231177517 -949.074558582755 -0.006593210059 -949.075015206609 -0.000456623854 -949.075077335526 -0.000062128917 -949.075086088420 -0.000008752894 -949.075122482153 -0.000036393733 -949.075131498014 -0.000009015861 -949.075131340477 0.000000157537 -949.075131586902 -0.000000246425 -949.075131591977 -0.000000005074 -949.075131592716 -0.000000000739 -949.075131592846 -0.000000000131 -949.075131592801 0.000000000045 -949.075131593 16 9.445459296776e+02 -6.447786726627e+03 2.421822060041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 402653184 MDV= 402470275 LenX= 402470275 LenY= 402381030 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. 3.36868207e+00 1.19094244e-01 -4.85862282e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001637852 0.019898342 0.013202214 -0.001030546 -0.002830262 0.001116121 -0.004046384 -0.014490795 -0.007470787 0.009176661 -0.013315665 -0.001941260 -0.009505843 0.005194639 0.017684732 -0.000817885 -0.002345121 -0.005943504 -0.007073910 0.003251370 -0.012834572 0.001115132 -0.003015824 -0.003065009 0.017466547 -0.004149846 0.002646688 0.003400964 0.008306527 0.013444920 0.002388531 0.016925204 0.000711250 0.001591704 0.001454245 -0.004982795 -0.004387695 -0.010433935 -0.000279355 -0.000150597 0.007384334 -0.005670550 -0.007462804 0.002002121 0.006314324 -0.000149424 0.006053356 -0.005879505 -0.008268467 0.004951174 -0.001967102 0.003942559 0.001682976 -0.012721121 -0.001405744 -0.000569171 -0.005136792 0.003120790 0.003915977 0.005958238 -0.004280767 -0.009247073 -0.007370529 0.001275519 -0.002085169 0.011131872 -0.002093720 -0.011810262 0.005943214 0.002613558 0.004940148 0.007496921 0.005663036 0.009159453 -0.003606219 -0.007176543 0.000988852 0.005226382 -0.004373797 0.008105406 -0.001547272 0.010529124 0.002685976 -0.009436351 0.005616169 -0.010844323 -0.004960147 0.002522536 -0.000263094 0.004162135 -0.004546695 -0.007232869 0.000910545 0.002252148 0.002558808 0.003840942 -0.002167951 0.001426906 -0.003570398 -0.002847959 -0.000379611 -0.000634124 -0.001384843 0.000607992 -0.004120243 -0.000719455 -0.001884468 -0.002087006 -0.006213695 -0.006586665 -0.000298469 0.009037015 -0.008064602 0.003765176 0.000553453 -0.000361598 -0.001286874 -0.000249734 0.000556396 0.001212516 -0.002806568 0.003857721 0.002289947 0.001485419 0.002029791 -0.000225972 0.000473132 -0.000103079 -0.000008150 -0.000332701 -0.001832468 0.000219766 0.001627992 -0.000766994 -0.001230616 0.000565250 -0.000330335 -0.000099857 0.000519209 -0.000405812 -0.000003880 0.002027514 0.000150858 0.001404784 -0.003441763 -0.001237097 -0.000411207 0.001653704 -0.000739391 -0.000422758 -0.000591205 0.001251650 0.002799582 -0.000333298 -0.001589405 -0.000656505 -0.000705593 0.000495142 -0.005160454 0.000482422 0.002170918 0.000947689 -0.000900448 -0.002195825 -0.001587654 0.000449065 -0.000437010 0.003100999 -0.000445267 -0.002458513 0.001086082 0.019898342 0.005571844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -949.094556326494 -949.094656390549 -0.000100064055 -949.094657560542 -0.000001169993 -949.095301565669 -0.000644005127 -949.095307253609 -0.000005687940 -949.095305728882 0.000001524727 -949.095307788668 -0.000002059786 -949.095307819465 -0.000000030797 -949.095307821074 -0.000000001608 -949.095307821141 -0.000000000068 -949.095307821187 -0.000000000045 -949.095307821 11 9.439450775129e+02 -6.415622807529e+03 2.406097164197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 402653184 MDV= 402470275 LenX= 402470275 LenY= 402381030 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.877622 -14.243992 -10.080427 -10.080283 -10.079754 -10.074261 -10.065052 -10.034778 -10.031127 -10.030128 -10.022705 -10.017397 -10.006984 -10.006086 -10.004913 -10.004249 -10.003945 -10.001518 -9.986592 -9.983805 -9.972175 -9.972121 -9.966331 -1.051386 -1.044442 -0.883282 -0.871052 -0.851133 -0.838440 -0.818771 -0.812826 -0.789012 -0.773890 -0.763540 -0.755629 -0.734372 -0.722480 -0.684401 -0.669951 -0.656009 -0.646965 -0.635744 -0.631563 -0.619844 -0.608191 -0.593370 -0.583447 -0.571397 -0.559930 -0.555675 -0.541782 -0.539195 -0.521509 -0.513308 -0.509632 -0.502011 -0.501045 -0.493460 -0.488822 -0.482633 -0.479291 -0.473978 -0.472202 -0.467720 -0.464404 -0.457600 -0.454868 -0.452691 -0.444209 -0.443733 -0.438294 -0.433355 -0.424308 -0.419036 -0.414991 -0.412168 -0.402761 -0.398650 -0.398327 -0.388967 -0.380972 -0.358013 -0.355507 -0.344339 -0.337091 -0.326335 -0.320225 -0.141694 -0.138194 -0.095267 -0.077364 -0.073415 -0.064700 -0.054987 -0.049721 -0.042897 -0.040764 -0.025586 -0.023182 -0.013557 -0.009387 -0.006504 -0.002036 0.002691 0.007801 0.010897 0.013037 0.016943 0.021235 0.028562 0.030684 0.032369 0.035710 0.037627 0.041422 0.046286 0.050959 0.055145 0.058246 0.058676 0.062216 0.071259 0.077106 0.081264 0.082478 0.089646 0.092711 0.096595 0.097022 0.099399 0.107872 0.108884 0.112855 0.118823 0.119041 0.127054 0.127367 0.131321 0.136686 0.139395 0.140623 0.145644 0.149938 0.153136 0.159969 0.162039 0.166481 0.171529 0.181613 0.185449 0.187159 0.192676 0.200088 0.201391 0.209056 0.210430 0.215431 0.222894 0.225427 0.232359 0.238043 0.243811 0.249257 0.250945 0.255910 0.265834 0.266736 0.271216 0.277452 0.282655 0.287473 0.289782 0.296626 0.307950 0.309626 0.314098 0.317224 0.321251 0.325585 0.330700 0.335048 0.345853 0.355020 0.357152 0.362114 0.367318 0.381321 0.389445 0.396134 0.399426 0.414810 0.420173 0.424786 0.435966 0.454899 0.459627 0.470354 0.476263 0.487108 0.507539 0.517282 0.526387 0.541936 0.552256 0.560295 0.576407 0.584416 0.592325 0.615761 0.627770 0.648119 0.663944 0.665105 0.694770 0.723959 0.728204 0.745591 0.769928 0.783748 0.791110 0.800607 0.807858 0.819186 0.824582 0.831206 0.840967 0.848025 0.866754 0.869312 0.882489 0.896354 0.904788 0.911771 0.915550 0.926867 0.941755 0.946016 0.949896 0.957099 0.973541 0.983595 1.000174 1.000884 1.009158 1.024521 1.034380 1.038989 1.051330 1.056210 1.064632 1.067166 1.095245 1.096414 1.101405 1.108388 1.121591 1.129515 1.132585 1.154221 1.173564 1.181130 1.192316 1.221032 1.237429 1.249520 1.276941 1.294262 1.333085 1.371780 1.396501 1.402028 1.428355 1.447288 1.538039 1.735627 22.240669 22.333166 22.394281 22.421131 22.444504 22.458053 22.462539 22.465647 22.494011 22.514515 22.520892 22.527408 22.551971 22.562914 22.572027 22.590063 22.591744 22.605942 22.612123 22.621515 22.685160 31.346925 41.477633 29.117139 22.049490 15.957042 15.956686 15.959842 15.957373 15.956130 15.957533 15.957388 15.955086 15.956336 15.953787 15.954231 15.957654 15.954307 15.955493 15.955605 15.955935 15.957225 15.957280 15.957962 15.958065 15.958275 1.857250 2.357675 1.489339 1.411448 1.428691 1.378005 1.450561 1.438167 1.550211 1.604854 1.496488 1.415055 1.430076 1.472013 1.519285 1.369420 1.412375 1.433085 1.415334 1.409671 1.455164 1.178214 1.080413 1.162086 1.155790 1.173251 1.127347 1.209652 1.108206 1.140731 1.250529 1.251876 1.149643 1.249761 1.282009 1.162131 1.159532 1.139255 1.148969 1.175453 1.151395 1.252478 1.273588 1.222348 1.308767 1.311063 1.274356 1.254259 1.188663 1.266771 1.248978 1.252070 1.307105 1.428414 1.420550 1.427223 1.238477 1.378428 1.082405 1.613568 1.386646 1.924935 1.162541 1.242636 1.390909 1.410433 1.709508 1.635817 1.698023 1.378811 1.672008 1.209661 1.462792 1.368569 1.118909 1.121387 1.198908 1.472167 1.489631 1.424562 1.242254 1.345647 1.191997 1.210928 1.107006 1.299717 1.235528 1.308628 1.161494 1.295366 1.261311 1.236861 1.192163 1.249382 1.218982 1.255803 1.244133 1.350218 1.317335 1.340221 1.431964 1.514346 1.341260 1.489800 1.456643 1.596461 1.451491 1.421847 1.403300 1.342981 1.546965 1.392762 1.229358 1.405303 1.253853 1.295542 1.434262 1.330465 1.488344 1.320583 1.279670 1.159381 1.395534 1.461632 1.454586 1.567721 1.480414 1.611655 1.495814 1.506146 1.587141 1.560209 1.508439 1.848082 1.884937 1.678692 1.697712 1.466583 1.642375 1.838775 1.777288 1.701296 1.598276 1.694440 1.631583 1.438504 1.712069 1.787479 1.748669 1.942611 2.035717 2.626752 1.644106 1.827866 2.032364 1.752056 1.949582 1.812802 1.921947 1.917502 2.225945 2.259388 2.174263 2.395185 2.165073 1.999735 1.859349 2.246976 2.125475 2.221960 2.032622 1.956630 2.071419 1.822878 1.970641 1.727433 2.156987 2.036131 3.184383 1.975545 1.994897 2.064731 2.036176 2.102336 2.179924 2.012045 2.596837 2.211232 2.205874 2.362390 2.444686 2.553438 2.455698 2.542583 2.801059 2.859615 2.984495 2.800294 2.925891 2.985189 2.883909 2.931336 2.979067 2.964050 3.002903 2.988870 2.971633 2.922361 2.949303 2.981293 2.935441 2.908231 2.878806 2.911060 2.789776 2.905871 2.937872 2.738228 2.685001 2.718873 2.881972 2.714172 2.619229 2.696295 2.686748 2.646389 2.736622 2.747166 2.706947 2.662725 2.703016 2.756479 2.729760 2.719876 2.794516 2.756845 2.958730 2.809050 2.862343 2.921080 2.784436 2.843916 2.883889 2.762661 2.905276 3.170975 3.003430 3.164116 3.096693 3.360095 3.718324 5.203486 57.408396 57.402634 57.419432 57.414061 57.411262 57.411326 57.406980 57.408471 57.393635 57.384516 57.409470 57.409252 57.377504 57.398469 57.391823 57.395426 57.373589 57.394160 57.384171 57.389057 57.383206 80.069448 105.842655 9.439450775129D+02 PT11895.700S 2017-11-10T01:46:46.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.13226 0.85947 0.93226 0.94220 1.14626 1.17154 1.15234 0.40225 0.39542 0.37324 1.15950 0.83073 0.83325 0.78577 0.99122 0.98717 1.00435 0.17817 0.14359 0.17373 1.17436 0.81401 0.72947 0.67864 0.80142 0.88031 0.93248 0.03863 0.12867 0.23592 1.17437 0.81407 0.73587 0.63931 0.80641 0.86479 0.94281 0.08156 0.14244 0.15135 1.17437 0.81398 0.73642 0.65233 0.94297 0.96179 0.70764 0.06190 0.24247 0.02939 1.17445 0.81366 0.73351 0.59241 0.88453 0.83363 0.80130 -0.00149 -0.05283 -0.04528 1.17423 0.81405 0.71736 0.69071 0.86416 0.91578 0.90208 0.09950 0.19187 0.16912 1.17432 0.81399 0.71749 0.61486 0.85165 0.88417 0.88471 0.00865 0.09899 0.10393 1.17424 0.81427 0.72242 0.62691 0.90910 0.91230 0.85768 0.14670 0.19504 0.11007 1.17423 0.81424 0.72024 0.63895 0.84761 0.91887 0.91618 0.07614 0.20914 0.17350 1.17437 0.81414 0.73499 0.63176 0.95101 0.79878 0.86351 0.19687 0.09094 0.05269 1.17425 0.81416 0.71923 0.63629 0.89428 0.87022 0.90755 0.13885 0.10558 0.19160 1.17427 0.81413 0.72001 0.64503 0.87228 0.92378 0.87123 0.08092 0.19704 0.12801 1.17427 0.81422 0.72122 0.63392 0.85981 0.91643 0.89041 0.07831 0.19019 0.14049 1.17427 0.81422 0.72121 0.63659 0.87451 0.87882 0.91446 0.12654 0.09658 0.18528 1.17434 0.81376 0.74730 0.45349 0.79323 0.89693 0.92125 0.19578 -0.12659 -0.21053 1.17427 0.81428 0.72292 0.61917 0.90581 0.87929 0.88249 0.15441 0.11964 0.12155 1.17416 0.81436 0.72141 0.70778 0.93486 0.93908 0.86752 0.19754 0.22651 0.11697 1.17432 0.81398 0.74914 0.53316 0.78990 0.91607 0.93612 0.21401 0.04629 0.21920 1.17434 0.81398 0.74866 0.53966 0.78698 0.93195 0.91866 0.24962 0.14166 0.10501 1.17439 0.81407 0.75567 0.53822 0.76750 0.92643 0.92490 0.22411 0.11496 0.00966 1.17439 0.81408 0.75500 0.53527 0.76505 0.91028 0.94484 0.20474 -0.01390 0.15654 1.17439 0.81412 0.75623 0.54104 0.76825 0.93441 0.91626 0.20510 0.11978 0.00678 0.50883 0.23053 0.50121 0.20524 0.50916 0.23467 0.50855 0.21263 0.50482 0.19726 0.50087 0.20547 0.50761 0.24650 0.50916 0.24912 0.51215 0.25960 0.50849 0.22912 0.51261 0.22474 0.50921 0.22868 0.51278 0.22782 0.50741 0.22753 0.50610 0.23540 0.52010 0.26636 0.51371 0.28076 0.51924 0.32279 0.51267 0.23651 0.51405 0.27041 0.51356 0.28310 0.51274 0.27907 0.51339 0.26831 0.51358 0.26423 0.51414 0.28972 0.51194 0.23724 0.51165 0.25893 0.50275 0.23117 0.47867 0.17996 0.52010 0.23938 0.51634 0.22569 0.51619 0.23759 0.51691 0.23790 0.51554 0.23437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.507248 -0.087497 -0.413896 -0.352992 -0.323257 0.266101 -0.538839 -0.152756 -0.468744 -0.489097 -0.309043 -0.452028 -0.426698 -0.419281 -0.422473 0.341054 -0.393836 -0.700207 -0.392199 -0.410504 -0.249919 -0.246296 -0.236360 0.260650 0.293555 0.256178 0.278826 0.297921 0.293658 0.245898 0.241716 0.228257 0.262388 0.262645 0.262109 0.259392 0.265064 0.258503 0.213536 0.205523 0.157972 0.250820 0.215539 0.203338 0.208194 0.218301 0.222191 0.196144 0.250826 0.229423 0.266084 0.341364 0.240527 0.257965 0.246222 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0.27328 0.01533 1.17452 0.81366 0.72991 0.64108 0.86889 0.80309 0.81539 0.00140 -0.04222 -0.01915 1.17424 0.81406 0.71898 0.69659 0.85565 0.92883 0.89703 0.08056 0.19534 0.16618 1.17435 0.81400 0.71803 0.61543 0.84231 0.89052 0.87449 0.00641 0.11319 0.05238 1.17426 0.81427 0.72251 0.63517 0.89909 0.93968 0.83137 0.13057 0.24257 0.07574 1.17426 0.81426 0.72098 0.64573 0.82426 0.94263 0.90357 0.05593 0.24947 0.14726 1.17436 0.81409 0.73526 0.65206 0.98737 0.71130 0.92022 0.19809 0.05315 0.07823 1.17428 0.81418 0.71930 0.64655 0.88942 0.87856 0.89335 0.13623 0.13903 0.16850 1.17429 0.81416 0.71926 0.65716 0.86630 0.91397 0.87666 0.09073 0.17660 0.15421 1.17429 0.81423 0.72144 0.63934 0.85290 0.91525 0.88797 0.08017 0.18811 0.13986 1.17429 0.81423 0.72163 0.64231 0.86494 0.88808 0.90309 0.11857 0.12937 0.15629 1.17438 0.81383 0.74629 0.46123 0.78993 0.88370 0.91550 0.18125 -0.13462 -0.22171 1.17429 0.81429 0.72298 0.62491 0.90736 0.88042 0.87054 0.16008 0.13622 0.09523 1.17418 0.81438 0.72171 0.71009 0.93218 0.93978 0.85757 0.20101 0.23071 0.10993 1.17436 0.81401 0.74826 0.55467 0.78546 0.90400 0.93228 0.22135 0.05426 0.21159 1.17437 0.81401 0.74847 0.55937 0.78437 0.92261 0.91228 0.24393 0.16760 0.09399 1.17442 0.81410 0.75539 0.54816 0.76398 0.91984 0.91881 0.22770 0.13075 -0.00507 1.17442 0.81412 0.75531 0.54051 0.76172 0.89775 0.94324 0.21316 -0.01828 0.15593 1.17443 0.81415 0.75635 0.55158 0.76258 0.92346 0.91503 0.21108 0.10901 0.01881 0.51320 0.23736 0.51001 0.21075 0.51328 0.21389 0.51359 0.21793 0.51386 0.21529 0.50454 0.17965 0.50867 0.25211 0.51319 0.22750 0.51465 0.26783 0.51018 0.23010 0.51412 0.22245 0.51074 0.23164 0.51424 0.22215 0.51483 0.22764 0.50626 0.18728 0.51935 0.26887 0.51255 0.27867 0.51479 0.32872 0.51409 0.23446 0.51397 0.27041 0.51287 0.28759 0.51241 0.28337 0.51371 0.26717 0.51386 0.26391 0.51295 0.29353 0.51069 0.24968 0.50979 0.25906 0.50353 0.23324 0.47908 0.17065 0.51687 0.25047 0.51481 0.24338 0.51406 0.24214 0.51436 0.24155 0.51343 0.23709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.517440 -0.097650 -0.395572 -0.360180 -0.345936 0.213451 -0.527462 -0.101103 -0.465239 -0.478347 -0.324147 -0.459390 -0.443310 -0.413578 -0.412801 0.390231 -0.386318 -0.691532 -0.400223 -0.421017 -0.248072 -0.237872 -0.236448 0.249434 0.279239 0.272830 0.268481 0.270851 0.315812 0.239219 0.259314 0.217523 0.259727 0.263429 0.257620 0.263614 0.257531 0.306467 0.211779 0.208777 0.156488 0.251448 0.215619 0.199542 0.204215 0.219122 0.222231 0.193520 0.239628 0.231152 0.263236 0.350271 0.232659 0.241807 0.243803 0.244086 0.249479 1.00000 3.30499947e+00 -1.08271068e-01 -3.39878175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4005 -0.2752 -0.8639 8.4493 -85.0317 -120.4030 -121.7260 -2.3427 -0.6814 -3.8801 24.0219 -11.3495 -12.6724 -2.3427 -0.6814 -3.8801 139.2607 -56.6172 7.7216 -20.1173 -0.0234 -15.1505 7.9117 -20.5996 5.8879 -2.3468 -5658.7606 -2547.5527 -1685.4465 284.7675 -48.4933 497.3747 535.6526 -118.0528 549.8619 -1406.9349 -1300.9445 -679.0847 167.6856 -65.8690 152.6992 0 -949.0953078 8.333E-9 2.637E-5 17.8596808,-8.4380453,-9.4216355,-1.7417464,-0.5065906,-2.8847792 C01 [X(C21H34N1O1)] 3.1066213 -0.3126942 -0.3799069 @ -0.000002788 -0.000063655 0.000029624 -0.000057002 -0.000073124 -0.000030636 0.000014116 0.000009237 0.000025945 0.000056051 0.000037449 -0.000062062 0.000009626 0.000056363 0.000035379 -0.000004846 0.000036787 0.000000447 0.000039225 -0.000024064 -0.000103791 0.000011398 -0.000008822 -0.000022221 0.000015358 -0.000052378 0.000032167 0.000022300 0.000000058 0.000094963 0.000032447 0.000088220 0.000029045 -0.000034771 0.000016020 -0.000021671 0.000040707 -0.000011684 -0.000012421 0.000018612 0.000033906 -0.000050138 -0.000018290 -0.000001611 0.000001556 -0.000037130 0.000024375 0.000023075 -0.000010097 0.000015979 0.000013709 0.000030434 -0.000016557 -0.000065078 0.000009884 -0.000007387 -0.000019106 0.000024050 0.000009492 0.000052600 0.000008293 -0.000009183 -0.000008621 -0.000021558 -0.000005563 0.000013986 -0.000022742 0.000008946 0.000029895 0.000004177 -0.000011343 0.000007927 -0.000027751 0.000004529 0.000000516 -0.000017431 -0.000045043 0.000031427 -0.000000962 -0.000022392 0.000021336 0.000004457 -0.000002516 0.000003301 0.000046742 0.000000433 -0.000008671 -0.000016812 -0.000009903 0.000024727 0.000004071 -0.000050826 0.000019458 -0.000016104 0.000033278 -0.000002868 -0.000023919 0.000005464 -0.000002768 0.000008962 -0.000005195 -0.000004677 -0.000021218 -0.000005144 -0.000012354 -0.000009136 -0.000020619 0.000003916 -0.000041632 -0.000041165 -0.000017253 0.000018567 -0.000024799 0.000006345 -0.000025115 0.000016076 -0.000006290 0.000004622 0.000019933 -0.000010478 0.000003078 0.000026049 0.000001528 0.000013433 -0.000001236 0.000000985 -0.000005067 -0.000000083 -0.000002653 0.000005868 -0.000003042 -0.000000044 0.000003103 0.000016627 -0.000007442 0.000000967 0.000016296 -0.000014130 0.000012969 0.000005530 -0.000010161 0.000014156 0.000004530 -0.000010563 0.000005407 -0.000039249 -0.000016386 -0.000007950 0.000014797 0.000000968 -0.000013945 -0.000008032 0.000025404 -0.000011438 0.000022798 -0.000006049 0.000010041 0.000002785 -0.000000042 -0.000017820 0.000022366 -0.000024778 -0.000017469 0.000003273 0.000007881 -0.000003279 0.000010276 0.000009397 -0.000006852 0.000002743 0.000005847 282.2307999999998 AuxInfo=1/0/N:18,11,23,17,21,22,14,15,9,10,19,20,12,13,7,4,5,3,16,8,6,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,5.3,6.3,11.3,12.3,19.3,22.4/rA:57ON4CCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3s6;s6;s4;s5s9;s2;s8;s8;s12;s13;s6;s14s15;s11;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000208524 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H34NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 1 1 AuxInfo=1/0/N:18,11,23,17,21,22,14,15,9,10,19,20,12,13,7,4,5,3,16,8,6,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,5.3,6.3,11.3,12.3,19.3,22.4/rA:57ON4CCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3s6;s6;s4;s5s9;s2;s8;s8;s12;s13;s6;s14s15;s11;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24065.inp" -scrdir="/scratch/" chk=000208524-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000472 0.000104 0.088101 0.022894 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.466896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2116.4853059920 298 688 298 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C21H34NO(1+) 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 0 282.2307999999998 AuxInfo=1/0/N:18,11,23,17,21,22,14,15,9,10,19,20,12,13,7,4,5,3,16,8,6,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:3.3,5.3,6.3,11.3,12.3,19.3,22.4/rA:57ON4CCCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;s3s6;s6;s4;s5s9;s2;s8;s8;s12;s13;s6;s14s15;s11;s16;s16;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s1;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3395707 0.1837926 0.1380068 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= 21321 NPrTT= 105696 LenC2= 19060 LenP2D= 59020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.05D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 283 284 284 284 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -948.640251078062 -948.758228660765 -0.117977582704 -949.073585917079 -0.315357256313 -949.086072054755 -0.012486137676 -949.094034492901 -0.007962438146 -949.094995887333 -0.000961394431 -949.095069371606 -0.000073484274 -949.095077764526 -0.000008392919 -949.095171158499 -0.000093393973 -949.095178179564 -0.000007021066 -949.095177894948 0.000000284616 -949.095178280772 -0.000000385824 -949.095178287544 -0.000000006772 -949.095178288173 -0.000000000629 -949.095178288290 -0.000000000117 -949.095178288315 -0.000000000025 -949.095178288 16 9.439456655941e+02 -6.415623386429e+03 2.406097236554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289156 IEndB= 289156 NGot= 402653184 MDV= 402469771 LenX= 402469771 LenY= 402380526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652312 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= 790000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 2.99D+02 6.35D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 4.24D+01 9.67D-01. 171 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.55D-01 3.81D-02. 171 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 3.39D-05 6.13D-04. 71 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 5.13D-09 5.91D-06. 3 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 2.30D-13 2.67D-08. 1 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.75D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.61D-15 Solved reduced A of dimension 759 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.843 6.777 243.531 -7.083 -2.521 194.614 312.437 8.747 409.214 -26.322 2.752 390.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13863.700S 2017-11-10T02:44:50.000+01:00 -18.87760 -14.24399 -10.08043 -10.08028 -10.07974 -10.07426 -10.06506 -10.03479 -10.03113 -10.03012 -10.02271 -10.01740 -10.00699 -10.00608 -10.00492 -10.00425 -10.00395 -10.00152 -9.98657 -9.98380 -9.97215 -9.97212 -9.96632 -1.05139 -1.04444 -0.88328 -0.87105 -0.85113 -0.83843 -0.81877 -0.81283 -0.78901 -0.77389 -0.76354 -0.75563 -0.73437 -0.72248 -0.68440 -0.66996 -0.65601 -0.64697 -0.63574 -0.63156 -0.61984 -0.60819 -0.59337 -0.58345 -0.57139 -0.55993 -0.55568 -0.54177 -0.53920 -0.52151 -0.51331 -0.50962 -0.50200 -0.50105 -0.49346 -0.48882 -0.48263 -0.47929 -0.47398 -0.47220 -0.46772 -0.46440 -0.45760 -0.45487 -0.45270 -0.44421 -0.44373 -0.43829 -0.43336 -0.42431 -0.41904 -0.41499 -0.41217 -0.40276 -0.39865 -0.39833 -0.38897 -0.38097 -0.35801 -0.35550 -0.34434 -0.33708 -0.32634 -0.32022 -0.14170 -0.13819 -0.09526 -0.07735 -0.07341 -0.06470 -0.05499 -0.04972 -0.04290 -0.04076 -0.02559 -0.02318 -0.01356 -0.00938 -0.00650 -0.00202 0.00269 0.00781 0.01090 0.01303 0.01694 0.02123 0.02857 0.03069 0.03237 0.03572 0.03764 0.04142 0.04628 0.05096 0.05516 0.05825 0.05868 0.06221 0.07126 0.07710 0.08126 0.08248 0.08965 0.09271 0.09659 0.09702 0.09940 0.10787 0.10889 0.11286 0.11882 0.11904 0.12705 0.12738 0.13131 0.13669 0.13939 0.14062 0.14564 0.14994 0.15313 0.15996 0.16204 0.16647 0.17153 0.18162 0.18544 0.18715 0.19267 0.20009 0.20140 0.20905 0.21042 0.21544 0.22289 0.22544 0.23236 0.23807 0.24380 0.24925 0.25094 0.25591 0.26581 0.26674 0.27121 0.27746 0.28266 0.28747 0.28978 0.29662 0.30796 0.30963 0.31405 0.31722 0.32124 0.32557 0.33077 0.33506 0.34585 0.35505 0.35716 0.36212 0.36735 0.38133 0.38943 0.39613 0.39944 0.41481 0.42021 0.42480 0.43597 0.45493 0.45962 0.47035 0.47627 0.48712 0.50756 0.51731 0.52640 0.54192 0.55231 0.56027 0.57642 0.58447 0.59230 0.61577 0.62779 0.64817 0.66393 0.66506 0.69479 0.72397 0.72819 0.74561 0.76994 0.78375 0.79112 0.80061 0.80787 0.81920 0.82460 0.83120 0.84099 0.84803 0.86675 0.86931 0.88249 0.89636 0.90479 0.91178 0.91554 0.92686 0.94175 0.94600 0.94989 0.95709 0.97354 0.98359 1.00018 1.00088 1.00915 1.02450 1.03438 1.03899 1.05133 1.05621 1.06463 1.06716 1.09524 1.09642 1.10142 1.10838 1.12160 1.12951 1.13259 1.15422 1.17357 1.18113 1.19232 1.22104 1.23743 1.24952 1.27694 1.29426 1.33309 1.37178 1.39649 1.40203 1.42836 1.44729 1.53805 1.73563 22.24066 22.33316 22.39429 22.42113 22.44451 22.45805 22.46253 22.46565 22.49401 22.51452 22.52090 22.52742 22.55197 22.56292 22.57203 22.59005 22.59175 22.60595 22.61213 22.62153 22.68515 31.34692 41.47766 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.517534 -0.097763 -0.395598 -0.360186 -0.345817 0.214027 -0.527401 -0.101472 -0.465143 -0.478588 -0.323902 -0.459499 -0.442932 -0.413410 -0.412690 0.389985 -0.386562 -0.691525 -0.400401 -0.420896 -0.248118 -0.237807 -0.236421 0.249413 0.279259 0.272844 0.268502 0.270885 0.315764 0.239206 0.259219 0.217633 0.259720 0.263417 0.257665 0.263677 0.257504 0.306379 0.211776 0.208797 0.156379 0.251385 0.215616 0.199488 0.204147 0.219081 0.222251 0.193543 0.239612 0.231134 0.263224 0.350252 0.232663 0.241822 0.243837 0.244081 0.249477 1.00000 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 O N C C C C C C C C C C C C C C C C C C C C C -0.167282 -0.097763 0.133074 0.181160 0.240832 0.214027 -0.028975 0.116161 0.057994 0.042754 0.239981 -0.038925 -0.035167 0.001695 0.010538 0.389985 0.029231 0.042446 -0.167738 -0.179074 -0.004281 0.006274 0.013056 1.00000 3.04606526e+00 -7.15690120e-01 3.22613029e-01 2.27842768e+02 6.77686789e+00 2.43530630e+02 -7.08252579e+00 -2.52134283e+00 1.94613979e+02 -14.3702 -4.9236 -0.0009 -0.0008 -0.0005 11.5101 36.5642 40.3681 49.0915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0249 40.2473 49.0221 57.7905 64.1217 79.3477 91.5583 112.4651 124.1926 133.3567 169.0627 174.6491 192.1887 206.6066 219.5401 241.3311 278.2782 283.0297 286.5766 295.7051 333.0020 343.8224 350.9019 378.5556 389.6721 404.8685 414.2979 427.5797 434.9115 459.3266 485.4634 489.8950 499.6071 556.3318 582.6078 616.5275 642.9880 658.7892 681.0675 712.6807 722.2357 764.0956 782.4620 785.9463 798.5850 803.0257 807.9550 830.5677 846.1960 863.0065 865.7018 870.6519 889.8576 895.7228 903.1174 918.2503 919.2819 931.0131 950.4949 967.8287 976.9014 985.9634 989.3918 992.6655 1008.3494 1009.2938 1026.4443 1037.6500 1052.0310 1054.2833 1056.9242 1069.0264 1073.4993 1081.0600 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