Gaussian 09 GINC-KIMIK2068 CBGUSER 000005617 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.2441999999998 0 1 AuxInfo=1/0/N:23,21,22,17,18,19,20,24,25,14,10,12,11,13,7,8,5,6,16,9,15,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18)/CRV:21.3,23.2/rA:60ON2NNCCCCCCCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s3;s16;s16;s4;s4;s17;s18;s21s22;s1s19;s1s20;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14352.inp" -scrdir="/scratch/" chk=000005617.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005617 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 16 14 14 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 1 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 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 0 2 2 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 24 25 9 15 15 16 41 15 19 20 9 10 11 26 9 12 13 27 10 12 14 28 11 13 14 29 30 31 32 33 34 35 36 37 38 39 40 17 18 42 21 43 44 22 45 46 24 47 48 25 49 50 23 51 52 23 53 54 55 56 57 58 59 60 1.4299 1.4299 1.4679 1.2957 1.3851 1.4508 1.0129 1.352 1.4608 1.4609 1.541 1.5418 1.5417 1.0963 1.5411 1.5417 1.5416 1.0956 1.538 1.538 1.5385 1.0957 1.5406 1.5407 1.5384 1.0956 1.0961 1.0969 1.097 1.0975 1.0963 1.0969 1.0969 1.0963 1.0975 1.0969 1.0969 1.532 1.5319 1.0836 1.5288 1.0977 1.0957 1.5288 1.0978 1.0969 1.5238 1.0965 1.0949 1.5236 1.096 1.0962 1.5253 1.0963 1.096 1.5254 1.0962 1.0962 1.097 1.0958 1.0924 1.0953 1.0946 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 24 9 15 15 16 15 15 19 9 9 9 10 10 11 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 2 2 2 5 5 6 5 5 5 7 7 31 5 5 5 8 8 33 6 6 6 7 7 35 6 6 6 8 8 37 7 7 7 8 8 39 2 2 3 3 3 3 17 17 18 16 16 16 21 21 43 16 16 16 22 22 45 4 4 4 24 24 47 4 4 4 25 25 49 17 17 17 23 23 51 18 18 18 23 23 53 21 21 21 22 22 55 1 1 1 19 19 57 1 1 1 20 20 59 1 2 3 3 3 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 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 24 24 24 24 24 24 25 25 25 25 25 25 25 15 16 41 41 19 20 20 10 11 26 11 26 26 12 13 27 13 27 27 12 14 28 14 28 28 13 14 29 14 29 29 5 6 30 6 30 30 7 31 32 31 32 32 8 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 8 39 40 39 40 40 3 4 4 17 18 42 18 42 42 21 43 44 43 44 44 22 45 46 45 46 46 24 47 48 47 48 48 25 49 50 49 50 50 23 51 52 51 52 52 23 53 54 53 54 54 22 55 56 55 56 56 19 57 58 57 58 58 20 59 60 59 60 60 110.9478 116.863 124.7184 119.8684 114.2846 122.2238 122.2139 114.9802 110.5755 108.1681 110.2486 108.6111 109.8814 109.3111 110.5665 108.1687 110.9335 108.6183 109.4323 109.0685 109.2452 109.1646 109.7507 109.1678 109.7524 109.7423 109.5176 109.043 109.7757 109.0332 109.7739 109.6789 110.0991 110.289 112.4562 109.9295 103.7384 110.1437 110.202 109.7905 109.9692 109.9282 110.0105 106.8836 110.0913 109.6244 111.0808 109.64 110.1038 106.2228 110.2052 109.6892 109.9968 109.9477 110.0173 106.9285 110.0923 111.0802 109.6244 110.1334 109.6187 106.2132 109.993 109.973 109.9799 109.9897 109.9868 106.8695 121.7519 127.2305 111.0176 110.0738 110.0837 111.2912 111.5403 109.1668 104.579 112.7701 108.7505 110.8362 108.5756 109.0481 106.6509 112.7674 108.9383 110.3198 108.5571 109.298 106.7653 109.3026 108.3317 111.5748 109.9205 110.1167 107.5554 109.2957 111.1457 108.5319 109.8365 110.1228 107.886 111.6832 109.8954 109.4402 109.5378 109.4956 106.6583 111.6816 109.297 110.2649 109.3726 109.6427 106.4383 111.6612 109.3925 109.6856 109.4002 109.6734 106.9094 110.3552 109.6853 107.0906 114.1454 108.9712 106.2807 110.3507 107.7375 109.4223 109.8328 111.9078 107.4601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 25 25 25 24 24 24 15 15 15 9 9 16 16 41 41 15 15 15 41 41 41 19 19 20 20 15 15 15 20 20 20 15 15 15 19 19 19 10 10 10 11 11 11 26 26 26 9 9 9 11 11 11 26 26 26 9 9 9 10 10 10 26 26 26 12 12 12 13 13 13 27 27 27 9 9 9 13 13 13 27 27 27 9 9 9 12 12 12 27 27 27 12 12 12 14 14 14 28 28 28 10 10 10 14 14 14 28 28 28 10 10 10 12 12 12 28 28 28 13 13 13 14 14 14 29 29 29 11 11 11 14 14 14 29 29 29 11 11 11 13 13 13 29 29 29 3 3 3 18 18 18 42 42 42 3 3 3 17 17 17 42 42 42 16 16 16 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 4 4 4 47 47 47 48 48 48 4 4 4 49 49 49 50 50 50 17 17 17 51 51 51 52 52 52 18 18 18 53 53 53 54 54 54 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 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 24 24 24 25 25 25 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 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 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 19 57 58 20 59 60 5 6 30 3 4 2 4 2 4 17 18 42 17 18 42 2 3 2 3 24 47 48 24 47 48 25 49 50 25 49 50 2 6 30 2 6 30 2 6 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 2 5 30 2 5 30 2 5 30 7 35 36 7 35 36 7 35 36 8 37 38 8 37 38 8 37 38 5 31 32 5 31 32 5 31 32 6 35 36 6 35 36 6 35 36 8 39 40 8 39 40 8 39 40 5 33 34 5 33 34 5 33 34 6 37 38 6 37 38 6 37 38 7 39 40 7 39 40 7 39 40 21 43 44 21 43 44 21 43 44 22 45 46 22 45 46 22 45 46 23 51 52 23 51 52 23 51 52 23 53 54 23 53 54 23 53 54 1 57 58 1 57 58 1 57 58 1 59 60 1 59 60 1 59 60 22 55 56 22 55 56 22 55 56 21 55 56 21 55 56 21 55 56 -61.7841 64.8079 179.737 61.8002 -178.2946 -61.7556 149.1414 -89.3746 33.9979 0.005 -179.9997 -150.0246 29.9794 17.1168 -162.8791 88.3181 -148.3272 -32.8513 -79.4588 43.8959 159.3718 80.804 -99.2003 -90.0057 89.99 136.8369 -103.4038 14.8065 -51.7363 68.023 -173.7668 -136.822 -15.4288 103.0584 51.7503 173.1435 -68.3693 178.6922 56.9942 -60.7644 59.8784 -61.8196 -179.5781 -59.5958 178.7062 60.9477 -58.6656 62.5587 179.8912 59.8789 -178.8968 -61.5643 179.4062 -59.3694 57.963 60.0805 -179.2304 -62.1446 -59.9726 60.7165 177.8023 -179.8558 -59.1667 57.9191 -178.5833 -56.9986 56.7094 -59.7658 61.819 175.5269 59.8169 -178.5984 -64.8904 58.6796 -62.5054 -179.8486 -59.8647 178.9503 61.6071 -178.8389 59.9761 -57.3671 -60.0754 62.1874 179.2612 59.9713 -177.7659 -60.6921 179.1739 -58.5633 58.5105 59.4003 -61.7419 -179.1811 -59.9082 178.9497 61.5105 179.7773 58.6351 -58.8041 -59.4121 61.6185 179.1283 59.8943 -179.0751 -61.5653 -179.788 -58.7574 58.7524 59.6769 -179.0388 -61.6082 -59.6795 61.6048 179.0354 179.9966 -58.7191 58.7115 -59.1012 -179.7809 63.6998 60.1329 -60.5468 -177.0661 -179.69 59.6302 -56.8891 59.1008 -63.72 179.7676 -60.1394 177.0399 60.5275 179.6908 56.87 -59.6424 -59.7631 178.9626 61.5178 59.7718 -61.5025 -178.9473 -179.9998 58.7259 -58.7189 71.0115 -168.5021 -51.5677 -51.4883 68.9981 -174.0675 -166.5564 -46.07 70.8644 -71.0024 168.4071 51.5184 51.4917 -69.0989 174.0125 169.3558 48.7653 -68.1234 53.338 -68.4404 174.7504 -67.2485 170.9731 54.1639 176.9134 55.135 -61.6743 -53.3461 -174.5055 68.8221 67.4623 -53.6971 -170.3694 -176.4379 62.4027 -54.2697 54.9521 -69.1072 172.2748 -63.8241 172.1166 53.4986 177.8552 53.7959 -64.8222 -54.9776 -173.6112 67.1251 -177.1604 64.2061 -55.0577 64.1609 -54.4727 -173.7364 -54.5472 66.6982 -176.3378 67.4372 -171.3174 -54.3533 -175.9275 -54.6821 62.2819 54.5512 -66.6897 176.3488 175.6667 54.4258 -62.5357 -67.9738 170.7853 53.8238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 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 60 60 60 1.00e+00 60 T 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= 24310 NPrTT= 120925 LenC2= 21515 LenP2D= 66305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.05D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00564 0.00588 0.00676 0.00780 0.00856 0.00940 0.00947 0.00976 0.01003 0.01086 0.01091 0.01117 0.01199 0.01266 0.01723 0.01906 0.01950 0.02160 0.02662 0.02678 0.03174 0.03356 0.03688 0.03855 0.03864 0.03891 0.03903 0.03934 0.04160 0.04497 0.04524 0.04583 0.04595 0.04605 0.04624 0.04670 0.04673 0.04683 0.04724 0.04733 0.04816 0.04870 0.04992 0.04993 0.05118 0.05187 0.05195 0.05259 0.05461 0.05510 0.05587 0.05601 0.05790 0.05958 0.06067 0.06157 0.06250 0.06313 0.06442 0.06475 0.06685 0.06915 0.07188 0.07237 0.07550 0.07705 0.07733 0.07782 0.07791 0.07797 0.07953 0.08082 0.08125 0.08163 0.08170 0.08344 0.08373 0.08435 0.08549 0.08664 0.08829 0.08866 0.08923 0.09048 0.09087 0.09133 0.09390 0.10961 0.11671 0.11674 0.11852 0.12084 0.12186 0.13199 0.14380 0.14669 0.14779 0.15571 0.15874 0.16605 0.16661 0.17594 0.21526 0.21596 0.22323 0.22761 0.25058 0.25147 0.25322 0.25615 0.25724 0.25743 0.26062 0.26189 0.26340 0.27995 0.28102 0.28255 0.28469 0.28496 0.28578 0.28656 0.28765 0.29376 0.29580 0.29695 0.30246 0.32447 0.33858 0.33932 0.33939 0.33963 0.33982 0.34001 0.34018 0.34020 0.34023 0.34025 0.34027 0.34031 0.34050 0.34072 0.34086 0.34091 0.34096 0.34100 0.34111 0.34123 0.34130 0.34133 0.34145 0.34151 0.34158 0.34169 0.34171 0.34219 0.34230 0.34249 0.34293 0.34329 0.34578 0.35173 0.35436 0.36199 0.37077 0.37797 0.39121 0.40224 0.42662 0.45740 0.48904 0.57199 0.72931 RFO step: Lambda=-2.82985563D-07. 1 2 3 0.00150898 0.00000130 0.00000000 0.00000107 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 2.78985 2.78187 2.78671 2.48672 2.67257 2.81633 1.93134 2.68016 2.79697 2.80878 2.94614 2.93440 2.93159 2.09328 2.96208 2.93459 2.93287 2.09869 2.93538 2.93586 2.93645 2.09450 2.93483 2.93555 2.93657 2.09443 2.11932 2.09720 2.09498 2.09587 2.08894 2.09777 2.09542 2.08973 2.09607 2.09600 2.09572 2.94278 2.92937 2.08636 2.92357 2.09751 2.09162 2.92933 2.09484 2.09150 2.90444 2.10105 2.08337 2.90557 2.08290 2.10524 2.92528 2.09804 2.09152 2.92539 2.09157 2.09902 2.09761 2.09203 2.10134 2.08347 2.08398 2.10298 1.91779 2.10516 2.15357 1.99070 2.00290 2.04678 2.07985 1.94753 1.90564 1.91796 1.89034 1.91523 1.92166 1.91284 1.90493 1.91821 1.90443 1.91530 1.91398 1.90693 1.90415 1.90984 1.91356 1.90852 1.91247 1.91522 1.90336 1.91384 1.91266 1.91181 1.91032 1.91179 1.91956 1.94923 1.95043 1.89377 1.87506 1.87312 1.91592 1.92499 1.91391 1.91982 1.91995 1.86878 1.91339 1.91533 1.90553 1.92227 1.92179 1.88527 1.91416 1.92672 1.91416 1.91780 1.92099 1.86962 1.91100 1.91196 1.91353 1.92027 1.92316 1.88374 1.91411 1.91912 1.91794 1.92151 1.91957 1.87123 2.20962 2.08181 1.99176 1.96540 1.91536 1.87020 1.92997 1.87993 1.90072 1.96751 1.88649 1.90206 1.90359 1.93341 1.86756 1.96929 1.88578 1.90980 1.89276 1.93094 1.87211 1.90254 1.93235 1.89849 1.92130 1.93985 1.86928 1.90928 1.91898 1.91671 1.93624 1.90186 1.88051 1.94341 1.91308 1.91619 1.90827 1.92570 1.85509 1.94139 1.91073 1.92728 1.92561 1.90835 1.84833 1.94029 1.90491 1.92595 1.90137 1.92484 1.86466 1.95016 1.90939 1.83659 1.91387 1.93825 1.91411 1.93881 1.84003 1.91492 1.94087 1.91366 1.91437 -1.00786 1.11485 -3.11308 1.00578 3.11004 -1.11296 2.57926 -1.60025 0.49831 0.15201 -2.99020 -2.35504 0.78715 0.21965 -2.92135 1.22869 -2.89654 -0.83531 -1.34246 0.81549 2.87672 0.18331 -2.95883 -2.25345 0.88760 2.79555 -1.37170 0.67780 -1.00012 1.11582 -3.11787 -2.80098 -0.67062 1.39568 1.00849 3.13885 -1.07804 -3.08384 1.06253 -0.95740 1.09790 -1.03891 -3.05884 -0.99122 -3.12804 1.13522 -1.06344 1.05468 3.10855 1.03968 -3.12539 -1.07152 -3.13664 -1.01853 1.03535 1.05867 -3.11116 -1.04795 -1.03696 1.07639 3.13960 3.13403 -1.03580 1.02741 3.10187 -1.06263 0.95856 -1.08007 1.03862 3.05981 1.01059 3.12928 -1.13271 1.06052 -1.05505 -3.11114 -1.04250 3.12510 1.06902 -3.13729 1.03032 -1.02577 -1.05417 1.05310 3.11720 1.04079 -3.13513 -1.07102 3.13987 -1.03605 1.02806 1.04780 -1.07341 -3.12783 -1.03959 3.12238 1.06796 -3.14092 1.02105 -1.03337 -1.04726 1.07368 3.12853 1.04095 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-1.00475 -3.04828 1.11483 -3.12477 1.11489 -1.00519 1.09046 -0.95307 -3.07315 -0.96627 1.13146 -3.10771 1.15061 -3.03485 -0.99083 -3.09856 -1.00083 1.04319 0.96536 -1.13444 3.10749 3.08934 0.98954 -1.05171 -1.16787 3.01551 0.97426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000017 0.006869 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.397910e-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 R62 R63 R64 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 24 25 9 15 15 16 41 15 19 20 9 10 11 26 9 12 13 27 10 12 14 28 11 13 14 29 30 31 32 33 34 35 36 37 38 39 40 17 18 42 21 43 44 22 45 46 24 47 48 25 49 50 23 51 52 23 53 54 55 56 57 58 59 60 1.4763 1.4721 1.4747 1.3159 1.4143 1.4903 1.022 1.4183 1.4801 1.4863 1.559 1.5528 1.5513 1.1077 1.5675 1.5529 1.552 1.1106 1.5533 1.5536 1.5539 1.1084 1.553 1.5534 1.554 1.1083 1.1215 1.1098 1.1086 1.1091 1.1054 1.1101 1.1089 1.1058 1.1092 1.1092 1.109 1.5573 1.5502 1.1041 1.5471 1.11 1.1068 1.5501 1.1085 1.1068 1.537 1.1118 1.1025 1.5376 1.1022 1.114 1.548 1.1102 1.1068 1.5481 1.1068 1.1108 1.11 1.1071 1.112 1.1025 1.1028 1.1128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 24 9 15 15 16 15 15 19 9 9 9 10 10 11 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 2 2 2 5 5 6 5 5 5 7 7 31 5 5 5 8 8 33 6 6 6 7 7 35 6 6 6 8 8 37 7 7 7 8 8 39 2 2 3 3 3 3 17 17 18 16 16 16 21 21 43 16 16 16 22 22 45 4 4 4 24 24 47 4 4 4 25 25 49 17 17 17 23 23 51 18 18 18 23 23 53 21 21 21 22 22 55 1 1 1 19 19 57 1 1 1 20 20 59 1 2 3 3 3 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 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 24 24 24 24 24 24 25 25 25 25 25 25 25 15 16 41 41 19 20 20 10 11 26 11 26 26 12 13 27 13 27 27 12 14 28 14 28 28 13 14 29 14 29 29 5 6 30 6 30 30 7 31 32 31 32 32 8 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 8 39 40 39 40 40 3 4 4 17 18 42 18 42 42 21 43 44 43 44 44 22 45 46 45 46 46 24 47 48 47 48 48 25 49 50 49 50 50 23 51 52 51 52 52 23 53 54 53 54 54 22 55 56 55 56 56 19 57 58 57 58 58 20 59 60 59 60 60 109.881 120.6166 123.3906 114.0588 114.7576 117.2721 119.1669 111.5852 109.1853 109.8908 108.3084 109.7344 110.1032 109.5978 109.1445 109.9052 109.1159 109.7387 109.6632 109.2588 109.0997 109.4256 109.6391 109.3501 109.5766 109.734 109.0544 109.655 109.5871 109.5389 109.4532 109.5377 109.9828 111.6828 111.7513 108.5052 107.4331 107.3218 109.774 110.2937 109.6592 109.9975 110.0052 107.0733 109.6293 109.7403 109.1789 110.1377 110.1103 108.0181 109.6733 110.393 109.6736 109.8821 110.0645 107.1212 109.492 109.5471 109.6373 110.0234 110.189 107.9301 109.6703 109.9576 109.8896 110.0943 109.9835 107.2136 126.6017 119.2787 114.1196 112.609 109.7421 107.1547 110.5791 107.712 108.9033 112.7298 108.0877 108.9798 109.0679 110.7761 107.003 112.8319 108.0473 109.4236 108.4473 110.6347 107.2641 109.0072 110.7153 108.7757 110.0822 111.1455 107.1017 109.3936 109.9492 109.8191 110.9381 108.9686 107.7456 111.349 109.6114 109.7896 109.3358 110.3345 106.289 111.2336 109.4766 110.4247 110.3291 109.3401 105.9016 111.1707 109.1431 110.349 108.9404 110.2852 106.8371 111.7357 109.4001 105.2288 109.6567 111.0536 109.6701 111.0857 105.4257 109.7166 111.2037 109.6445 109.6851 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 25 25 25 24 24 24 15 15 15 9 9 16 16 41 41 15 15 15 41 41 41 19 19 20 20 15 15 15 20 20 20 15 15 15 19 19 19 10 10 10 11 11 11 26 26 26 9 9 9 11 11 11 26 26 26 9 9 9 10 10 10 26 26 26 12 12 12 13 13 13 27 27 27 9 9 9 13 13 13 27 27 27 9 9 9 12 12 12 27 27 27 12 12 12 14 14 14 28 28 28 10 10 10 14 14 14 28 28 28 10 10 10 12 12 12 28 28 28 13 13 13 14 14 14 29 29 29 11 11 11 14 14 14 29 29 29 11 11 11 13 13 13 29 29 29 3 3 3 18 18 18 42 42 42 3 3 3 17 17 17 42 42 42 16 16 16 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 4 4 4 47 47 47 48 48 48 4 4 4 49 49 49 50 50 50 17 17 17 51 51 51 52 52 52 18 18 18 53 53 53 54 54 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 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 24 24 24 25 25 25 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 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 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 19 57 58 20 59 60 5 6 30 3 4 2 4 2 4 17 18 42 17 18 42 2 3 2 3 24 47 48 24 47 48 25 49 50 25 49 50 2 6 30 2 6 30 2 6 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 2 5 30 2 5 30 2 5 30 7 35 36 7 35 36 7 35 36 8 37 38 8 37 38 8 37 38 5 31 32 5 31 32 5 31 32 6 35 36 6 35 36 6 35 36 8 39 40 8 39 40 8 39 40 5 33 34 5 33 34 5 33 34 6 37 38 6 37 38 6 37 38 7 39 40 7 39 40 7 39 40 21 43 44 21 43 44 21 43 44 22 45 46 22 45 46 22 45 46 23 51 52 23 51 52 23 51 52 23 53 54 23 53 54 23 53 54 1 57 58 1 57 58 1 57 58 1 59 60 1 59 60 1 59 60 22 55 56 22 55 56 22 55 56 21 55 56 21 55 56 21 55 -57.7464 63.8764 -178.3666 57.627 178.1922 -63.7677 147.7806 -91.6876 28.5513 8.7097 -171.3259 -134.9338 45.1002 12.5851 -167.3809 70.399 -165.9597 -47.8597 -76.9171 46.7242 164.8241 10.5028 -169.5285 -129.1131 50.8556 160.1731 -78.5926 38.835 -57.3026 63.9317 -178.6407 -160.4843 -38.4238 79.9665 57.7822 179.8427 -61.767 -176.6909 60.8785 -54.855 62.9053 -59.5253 -175.2588 -56.7928 -179.2234 65.0431 -60.9306 60.4285 178.1067 59.569 -179.0719 -61.3936 -179.7164 -58.3573 59.3209 60.6574 -178.2564 -60.043 -59.4136 61.6726 179.886 179.5665 -59.3472 58.8662 177.7241 -60.8841 54.9216 -61.8834 59.5084 175.3141 57.9028 179.2946 -64.8997 60.7635 -60.4501 -178.2551 -59.731 179.0553 61.2503 -179.7535 59.0329 -58.7722 -60.3995 60.338 178.6026 59.6328 -179.6297 -61.3651 179.9013 -59.3612 58.9034 60.0348 -61.502 -179.2115 -59.5641 178.8991 61.1897 -179.9615 58.5017 -59.2078 -60.0034 61.5176 179.2517 59.6422 -178.8368 -61.1027 179.9544 -58.5246 59.2095 59.6336 -179.1698 -61.3824 -59.811 61.3856 179.173 179.9732 -58.8302 58.9572 -60.4416 178.7125 59.6925 59.4981 -61.3479 179.6322 179.7644 58.9185 -60.1015 60.33 -60.1178 -179.007 -59.6813 179.8709 60.9817 -179.7933 59.759 -59.1302 -59.7054 179.1804 61.2539 59.9379 -61.1763 -179.1028 179.9982 58.884 -59.0425 70.5373 -168.8366 -52.883 -52.6382 67.988 -176.0584 -171.5318 -50.9057 65.0479 -72.126 167.9877 51.5091 52.6962 -67.19 176.3313 170.8648 50.9786 -65.5001 54.5583 -66.5501 177.049 -65.505 173.3866 56.9856 176.9753 55.8669 -60.534 -54.6915 -176.883 66.8975 64.9642 -57.2273 -173.4467 -177.6544 60.1541 -56.0654 57.1941 -64.2804 174.3537 -64.4255 174.1 52.7341 177.0774 55.6029 -65.763 -57.5404 -174.6288 63.8965 -179.0056 63.9061 -57.5686 62.5313 -54.557 -176.0317 -55.3739 64.8173 -178.069 65.8955 -173.9133 -56.7997 -177.5502 -57.359 59.7547 55.3107 -65.0005 178.0426 177.0072 56.696 -60.2609 -66.9084 172.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2441999999998 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 60 H 1S 2S 1 0.9032 -3.3829 -0.7346 3.5776 -158.0091 -157.2870 -147.9666 -7.2927 1.1189 -1.8352 -3.5882 -2.8661 6.4543 -7.2927 1.1189 -1.8352 -42.2357 -2.6538 1.5136 -17.5111 -42.1723 6.6198 18.1724 17.8563 -6.9449 -1.0702 -8384.2458 -3623.8875 -1162.3044 -240.1586 12.7065 -72.7683 -14.5620 3.4525 -1.9512 -2088.3973 -1459.8744 -769.7940 3.9509 -12.8675 51.7824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:23,21,22,17,18,19,20,24,25,14,10,12,11,13,7,8,5,6,16,9,15,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18)/CRV:21.3,23.2/rA:60ON2NNCCCCCCCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s3;s16;s16;s4;s4;s17;s18;s21s22;s1s19;s1s20;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2646619 0.1618589 0.1150663 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 311 311 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 24310 NPrTT= 120925 LenC2= 21378 LenP2D= 65471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.21D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 311 311 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1058.67754399608 -1058.75887408547 -0.081330089397 -1059.15224985422 -0.393375768746 -1059.04876214487 0.103487709346 -1059.21797940713 -0.169217262253 -1059.22344921373 -0.005469806601 -1059.22374471576 -0.000295502030 -1059.22377059144 -0.000025875679 -1059.22363118090 0.000139410536 -1059.22367048752 -0.000039306623 -1059.22366947133 0.000001016191 -1059.22367092130 -0.000001449969 -1059.22367096383 -0.000000042529 -1059.22367096773 -0.000000003901 -1059.22367096805 -0.000000000318 -1059.22367096812 -0.000000000071 -1059.22367096808 0.000000000040 -1059.22367097 17 1.055423668262e+03 -7.423138988735e+03 2.829042035712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329710 IEndB= 329710 NGot= 402653184 MDV= 402442835 LenX= 402442835 LenY= 402339994 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. 3.55354500e-01 -1.33093825e+00 -2.89001113e-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 60 8 7 7 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 1 0.021626464 0.021588116 0.000719802 -0.013191402 0.017352128 0.005953403 0.003965990 -0.016251829 -0.019325608 0.033421452 0.030744692 0.008540103 -0.010174789 0.012918631 -0.004932239 -0.009774023 0.004765993 -0.002043881 0.000930361 0.002261033 0.000228652 0.002045335 -0.003583833 0.000878813 -0.003943463 0.003542187 0.012698789 0.003887482 -0.001876759 0.000142663 -0.002285360 0.005653298 0.003935626 0.002553419 -0.002232425 0.001947543 -0.000691007 0.004819759 -0.004363614 -0.002824196 0.000634945 -0.000966711 -0.021574987 -0.037134376 -0.004408377 0.002863722 -0.008319225 -0.006866163 0.005297826 -0.005506943 0.005331395 0.000404234 -0.006921306 -0.003555713 -0.005797230 0.000979340 -0.003070376 -0.003398906 -0.005831601 0.001937880 0.000418529 -0.001132462 0.003991976 0.002745571 -0.003412746 -0.003922306 -0.002513258 -0.004382564 0.000334409 0.001756490 0.004758979 0.021675770 -0.005640140 0.005099377 -0.016543265 0.005216992 -0.000527352 0.004908499 0.007495224 -0.001554062 -0.004783948 -0.005396460 -0.005807999 -0.000634678 -0.002846916 0.007032909 -0.001409377 0.007669290 -0.013865516 -0.000961206 0.002843200 -0.008380870 0.001574359 -0.004447483 0.001647484 0.005299778 -0.006625658 0.000622189 0.005301269 0.006427606 0.001488962 -0.000369692 0.002703166 -0.008504631 0.001177616 -0.002323097 0.000600290 -0.007033784 0.005336901 0.002781870 0.002515322 -0.003990982 -0.001253528 -0.007451203 -0.003505295 -0.000068262 -0.007318418 -0.005672481 0.001126503 0.005373792 -0.006039427 -0.002928257 0.000798034 0.001389612 0.013716416 0.002734616 0.008171079 -0.002286918 0.001901595 -0.001201638 0.006814994 0.003552739 0.006861522 -0.002007639 0.001364296 0.000053608 0.005819224 -0.004244301 0.002821723 0.010257708 0.007624671 -0.004007881 -0.004806930 0.002523888 -0.004487203 -0.003789744 -0.002798928 0.000001650 0.012096892 -0.002308138 -0.008405952 0.002422421 -0.000220756 -0.000611269 -0.002663007 0.006766438 0.000356760 -0.004013251 -0.006331867 -0.008885264 0.001329553 -0.002288461 0.007578065 -0.002803996 0.000877496 -0.003572131 -0.006935636 0.000299600 -0.001317620 -0.013424625 -0.002827668 0.004737641 0.004959919 0.003522806 0.004246045 0.005997537 -0.002241596 -0.000681439 -0.011625056 -0.003211363 0.037134376 0.007824509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.26995378326 -1059.26984697203 0.000106811227 -1059.26984880013 -0.000001828097 -1059.27111309990 -0.001264299779 -1059.27114769084 -0.000034590940 -1059.27113814851 0.000009542332 -1059.27114848026 -0.000010331744 -1059.27114897823 -0.000000497978 -1059.27114898207 -0.000000003837 -1059.27114898208 -0.000000000015 -1059.27114898215 -0.000000000063 -1059.27114898 11 1.053700243356e+03 -7.323305717752e+03 2.780257930324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329710 IEndB= 329710 NGot= 402653184 MDV= 402442835 LenX= 402442835 LenY= 402339994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.898103 -9.894466 -9.893240 -9.891500 -9.889054 -9.887533 -9.881543 -9.881378 -9.880590 -9.877070 -9.874681 -9.870565 -9.866454 -0.928902 -0.888404 -0.821342 -0.799172 -0.764835 -0.739934 -0.697272 -0.679943 -0.679851 -0.678186 -0.672273 -0.661465 -0.636830 -0.588237 -0.583480 -0.580306 -0.554360 -0.552095 -0.541216 -0.512974 -0.508475 -0.506582 -0.501406 -0.488642 -0.466129 -0.449818 -0.434055 -0.425397 -0.418806 -0.415083 -0.410542 -0.400168 -0.397026 -0.394303 -0.392027 -0.388730 -0.384807 -0.374113 -0.367330 -0.360383 -0.354814 -0.349864 -0.344969 -0.343582 -0.336294 -0.335128 -0.334745 -0.332098 -0.329642 -0.328946 -0.315138 -0.310284 -0.307813 -0.296787 -0.286214 -0.281135 -0.276215 -0.272533 -0.271749 -0.269004 -0.265102 -0.261695 -0.254369 -0.233998 -0.231679 -0.227755 -0.203423 -0.188911 -0.179126 -0.169106 0.001484 0.040042 0.057022 0.074158 0.077681 0.090624 0.093495 0.099650 0.103621 0.104567 0.108016 0.112906 0.116573 0.118286 0.121316 0.124218 0.128838 0.130261 0.136453 0.139252 0.142519 0.146023 0.148561 0.149536 0.153741 0.158333 0.159879 0.164801 0.166341 0.169411 0.172716 0.175801 0.179835 0.182421 0.184992 0.186957 0.189682 0.192114 0.195744 0.199973 0.204155 0.204638 0.205574 0.209233 0.209818 0.213067 0.213569 0.215604 0.219371 0.223193 0.229087 0.231244 0.234447 0.236616 0.238802 0.242195 0.243864 0.249176 0.251426 0.252757 0.273153 0.278244 0.280223 0.283717 0.288296 0.291157 0.298483 0.301983 0.305540 0.307911 0.316198 0.321611 0.322841 0.326451 0.331509 0.338536 0.339757 0.343992 0.351395 0.359112 0.364876 0.368504 0.369480 0.370841 0.379084 0.387256 0.398393 0.408599 0.412161 0.416665 0.419425 0.432244 0.438057 0.439776 0.440701 0.448792 0.453176 0.462461 0.467771 0.469327 0.477297 0.482337 0.489992 0.493572 0.501087 0.503393 0.511443 0.514387 0.515939 0.530605 0.534027 0.534854 0.540030 0.550922 0.556279 0.565086 0.580347 0.591136 0.613664 0.647786 0.659885 0.689163 0.697253 0.708164 0.709634 0.727863 0.730481 0.747239 0.767746 0.772100 0.781624 0.800348 0.816438 0.825685 0.841053 0.850329 0.859435 0.864664 0.874683 0.894419 0.906138 0.912102 0.932539 0.936458 0.954577 0.960057 0.961023 0.967933 0.976241 0.996378 1.015788 1.028204 1.028377 1.034866 1.042774 1.058764 1.067042 1.073001 1.078053 1.086812 1.093792 1.100927 1.106197 1.119968 1.127399 1.135199 1.149550 1.152075 1.158763 1.163219 1.167371 1.168523 1.186264 1.194086 1.198658 1.202296 1.213952 1.216551 1.224451 1.250211 1.258577 1.271763 1.278223 1.302447 1.310216 1.347260 1.350514 1.370337 1.397050 1.399159 1.416972 1.468091 1.473337 1.500282 1.511586 1.521649 1.535634 1.612408 1.690510 1.724004 22.441307 22.470321 22.472309 22.515100 22.560737 22.596808 22.604278 22.614191 22.616436 22.618714 22.622401 22.654076 22.667752 22.671955 22.684131 22.694692 22.698806 22.701210 22.708184 22.715244 22.729873 31.521098 31.590660 31.651185 41.527864 29.118335 22.046912 22.046166 22.045344 15.957702 15.958586 15.959757 15.958388 15.957251 15.957276 15.958184 15.958551 15.957284 15.958591 15.958158 15.957273 15.958187 15.959202 15.959140 15.957929 15.957334 15.957343 15.957528 15.957206 15.957159 2.359313 1.860425 1.862214 1.671847 1.410382 1.470005 1.507660 1.418263 1.470918 1.388362 1.399540 1.526593 1.678882 1.546749 1.429446 1.590383 1.439916 1.366523 1.511214 1.314335 1.300027 1.361172 1.315595 1.316331 1.247299 1.054604 1.102282 1.219517 1.198589 1.306798 1.107115 1.192640 1.292559 1.109157 1.217054 1.045223 1.006303 1.312919 1.351423 1.262176 1.205238 1.176233 1.111346 1.273194 1.289249 1.151126 1.117540 1.145316 1.131651 1.145592 1.253444 1.288594 1.262028 1.277799 1.376516 1.137071 1.287731 1.341855 1.330737 1.250001 1.338300 1.392773 2.008616 1.361918 1.353029 1.351646 2.181107 1.786783 1.822280 1.784873 1.893480 1.299377 1.921721 1.157140 1.049513 1.122275 1.105520 1.099168 1.140724 1.228336 1.283067 1.125190 1.115287 1.113267 1.193978 1.257224 1.357228 1.335399 1.201918 1.088652 1.230328 1.342164 1.069218 1.370963 1.317016 1.270979 1.215630 1.359575 1.516023 1.419733 1.424015 1.498357 1.484074 1.447372 1.420827 1.343138 1.414554 1.407585 1.437780 1.424938 1.343460 1.349280 1.371435 1.348462 1.305065 1.347392 1.309300 1.411322 1.262258 1.384373 1.301652 1.495963 1.403384 1.436239 1.421583 1.624538 1.515178 1.497560 1.673827 1.596656 1.338419 1.633202 1.520182 1.362385 1.514344 1.721203 1.192229 1.531707 1.203655 1.700116 1.326818 1.696150 1.376227 1.586320 1.779399 1.721750 1.522090 1.796638 1.793936 1.689627 1.902025 1.897968 1.828522 1.910141 1.907179 1.796619 1.958467 2.200116 1.995644 1.815383 2.083139 2.642521 2.129572 2.194732 2.351799 2.226940 2.213686 2.559043 2.267988 2.236993 2.396622 2.248928 2.381449 2.453914 2.245824 2.266331 2.355775 2.317195 2.130161 2.224121 2.491501 2.317087 2.043765 2.331886 2.216652 2.177663 2.486995 2.103938 2.097929 1.926162 2.085987 1.636530 1.651573 1.748695 2.091521 1.773210 1.724753 2.146562 2.189398 2.370901 1.978750 1.964547 2.564626 2.179669 2.558579 2.587673 2.613364 2.468630 2.761512 2.818784 2.794394 2.905656 2.810331 3.008176 2.822366 3.008397 3.007595 2.996660 2.981567 2.897254 2.994968 2.920234 2.991652 3.003905 3.013022 3.144970 3.028429 2.908836 2.982564 2.923983 2.667581 2.955181 2.799020 2.776972 2.767814 2.739339 2.820554 2.762167 2.732008 2.802957 2.761762 2.788959 2.817856 2.832839 2.780706 2.752164 2.767739 2.732491 2.789687 2.825518 2.732322 2.762107 2.825610 2.947101 2.813952 2.898264 2.800790 2.981010 3.060522 2.957514 2.952299 3.044694 3.191297 3.026293 3.269843 2.973354 3.612637 3.970403 4.292465 4.991462 57.411022 57.421131 57.410796 57.404784 57.410961 57.404792 57.406493 57.396145 57.415170 57.415107 57.409775 57.387120 57.367687 57.387488 57.386655 57.360856 57.393497 57.404507 57.377902 57.393609 57.392079 80.070859 80.070985 80.069865 105.847186 1.053700243356D+03 PT15354S 2017-04-14T03:11:40.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|60 H 1S|2S 1.13230 0.85945 0.94288 0.88161 1.26869 1.20537 0.97317 0.43986 0.38357 0.13468 1.15968 0.83030 0.87108 0.77575 0.93702 1.09413 0.91639 -0.07736 0.23309 0.27861 1.15910 0.83109 0.82002 0.72321 0.97999 0.99118 1.16728 0.12079 0.13753 0.45475 1.15888 0.83133 0.79231 0.67863 1.07332 1.15843 0.94123 0.21373 0.26448 0.09004 1.17429 0.81402 0.72056 0.58918 0.86645 0.86260 0.90065 0.04621 0.03266 0.18191 1.17429 0.81404 0.72033 0.58851 0.88382 0.87066 0.87642 0.11650 0.02660 0.09576 1.17429 0.81415 0.72118 0.57435 0.88367 0.88878 0.85804 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 60 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|60 H 1S|2S 1.13243 0.85934 0.95012 0.90155 1.23595 1.10284 1.06062 0.41152 0.34240 0.25023 1.15964 0.83038 0.86142 0.79498 0.90901 1.08674 0.95556 -0.04347 0.24650 0.30192 1.15916 0.83111 0.81646 0.75950 0.98202 0.96962 1.15039 0.16029 0.18213 0.41903 1.15922 0.83100 0.81690 0.74877 1.04691 1.01044 1.00610 0.21589 0.17364 0.17801 1.17434 0.81404 0.72077 0.59436 0.86719 0.85621 0.88617 0.05862 0.01931 0.16042 1.17435 0.81405 0.72031 0.59440 0.86965 0.86204 0.87199 0.08355 0.03017 0.11371 1.17434 0.81416 0.72035 0.58375 0.87815 0.87932 0.85015 0.07785 0.08028 0.02411 1.17434 0.81416 0.72024 0.58488 0.85991 0.89346 0.85475 0.04880 0.11066 0.02362 1.17437 0.81396 0.72371 0.63957 0.84052 0.86130 0.88222 0.05396 0.12605 0.06308 1.17430 0.81417 0.72033 0.64974 0.88095 0.89208 0.88120 0.13485 0.17630 0.13740 1.17428 0.81418 0.72008 0.65313 0.90385 0.88067 0.87581 0.15374 0.15431 0.12664 1.17431 0.81416 0.72049 0.65065 0.87537 0.88733 0.89020 0.11630 0.17484 0.15800 1.17429 0.81417 0.72042 0.65237 0.89720 0.87719 0.88405 0.14064 0.14065 0.15159 1.17431 0.81419 0.72118 0.64698 0.88167 0.85752 0.91392 0.16969 0.06000 0.21770 1.17439 0.81427 0.77647 0.24557 0.88778 0.83215 0.82069 -0.01831 0.09446 0.18780 1.17439 0.81409 0.72944 0.60091 0.82302 0.87568 0.87716 0.07407 0.06175 0.02945 1.17430 0.81418 0.72292 0.63873 0.89177 0.88862 0.87522 0.15495 0.11921 0.13286 1.17429 0.81419 0.72137 0.64473 0.89122 0.87520 0.89275 0.16936 0.08940 0.16308 1.17430 0.81420 0.73571 0.60782 0.90834 0.84068 0.89476 0.08245 0.11948 0.17258 1.17431 0.81417 0.73328 0.62877 0.85724 0.94840 0.83420 0.08960 0.18952 0.11776 1.17429 0.81424 0.72156 0.63257 0.89048 0.86863 0.89603 0.16372 0.09390 0.14760 1.17430 0.81427 0.72261 0.62566 0.88872 0.88015 0.88387 0.16542 0.13089 0.12131 1.17431 0.81428 0.72304 0.62284 0.91460 0.88477 0.85285 0.19585 0.14247 0.05571 1.17441 0.81413 0.74366 0.61745 0.83732 0.95241 0.79536 0.08655 0.19305 0.10456 1.17441 0.81415 0.74486 0.60411 0.90613 0.80699 0.87240 0.12286 0.12201 0.14057 0.51828 0.27980 0.51995 0.28621 0.51932 0.29075 0.51944 0.29008 0.51724 0.31283 0.51509 0.29388 0.51477 0.29028 0.51533 0.30053 0.51236 0.26382 0.51521 0.29667 0.51435 0.29165 0.51293 0.26610 0.51502 0.30235 0.51529 0.29386 0.51521 0.29238 0.50103 0.19735 0.52111 0.25204 0.51289 0.29537 0.51361 0.26747 0.51282 0.29345 0.51303 0.27251 0.51050 0.27150 0.50856 0.25231 0.51313 0.25254 0.51068 0.26275 0.51411 0.29095 0.51475 0.27995 0.51465 0.27737 0.51549 0.29847 0.51325 0.29440 0.51516 0.28134 0.51250 0.30095 0.51573 0.26790 0.51549 0.27005 0.51207 0.30296 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 60 O N N 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 H -0.247012 -0.102688 -0.429723 -0.186887 -0.151422 -0.134220 -0.082459 -0.084813 -0.178750 -0.461324 -0.456702 -0.461643 -0.452562 -0.457153 0.184732 -0.059957 -0.412746 -0.435597 -0.350306 -0.387244 -0.403023 -0.407197 -0.380726 -0.318910 -0.308515 0.201920 0.193839 0.189930 0.190484 0.169930 0.191038 0.194950 0.184144 0.223815 0.188116 0.194001 0.220973 0.182628 0.190853 0.192414 0.301617 0.226846 0.191737 0.218913 0.193733 0.214463 0.217996 0.239130 0.234333 0.226567 0.194940 0.205309 0.207988 0.186039 0.192352 0.203495 0.186546 0.216373 0.214464 0.184972 0.00000 2.51029130e-01 -1.36009543e+00 -2.44034969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6381 -3.4570 -0.6203 3.5697 -155.1112 -158.3176 -149.8700 -10.0051 -1.7468 1.6455 -0.6783 -3.8847 4.5629 -10.0051 -1.7468 1.6455 -18.4899 -27.0255 8.2352 -35.3242 -44.5368 -11.9917 8.6009 17.4107 4.6344 -1.3935 -7843.1144 -4566.8751 -1180.7760 -287.7067 92.0505 -269.9237 -183.2384 177.3142 -210.0007 -2238.6639 -1428.5610 -897.0896 -100.7975 56.3327 18.0635 0 -1059.271149 7.996E-9 2.733E-5 -0.5042692,-2.8881424,3.3924116,-7.4385745,-1.2986967,1.2233532 C01 [X(C21H35N3O1)] 0.2510291 -1.3600954 -0.244035 @ -0.000010753 0.000022252 0.000047963 -0.000001196 -0.000055607 0.000007865 0.000025502 0.000063859 -0.000036484 -0.000012143 -0.000096430 0.000011780 0.000011298 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-0.000016201 -0.000008485 -0.000013371 -0.000013652 -0.000016944 -0.000000801 0.000010269 -0.000007048 0.000005824 0.000014340 0.000000971 -0.000007899 -0.000019622 0.000011514 0.000007876 -0.000024878 -0.000004206 0.000015889 -0.000007116 0.000001809 0.000013724 -0.000019634 -0.000005576 0.000007135 -0.000022447 -0.000010884 -0.000002583 -0.000016315 -0.000029038 -0.000038372 0.000049097 -0.000011433 -0.000003641 0.000032987 -0.000010179 -0.000008839 0.000013726 -0.000010890 0.000000671 0.000011464 0.000001550 0.000011347 -0.000000356 0.000005182 0.000013116 -0.000004720 0.000009161 0.000015131 0.000011710 -0.000001643 -0.000013516 0.000004378 -0.000013488 -0.000001942 0.000030153 0.000000345 0.000014653 0.000052074 -0.000016985 -0.000018673 0.000006125 -0.000008351 -0.000016858 -0.000000287 0.000009397 0.000001278 -0.000013699 0.000011686 0.000009853 -0.000025628 0.000004140 -0.000004559 -0.000007836 -0.000004547 0.000005623 -0.000026943 -0.000003451 0.000005685 0.000040563 0.000000696 0.000011536 0.000061374 0.000033398 0.000005752 0.000033065 0.000012285 0.000005501 0.000020084 310.2441999999998 AuxInfo=1/0/N:23,21,22,17,18,19,20,24,25,14,10,12,11,13,7,8,5,6,16,9,15,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18)/CRV:21.3,23.2/rA:60ON2NNCCCCCCCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s3;s16;s16;s4;s4;s17;s18;s21s22;s1s19;s1s20;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000005617 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C21H35N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2441999999998 0 1 AuxInfo=1/0/N:23,21,22,17,18,19,20,24,25,14,10,12,11,13,7,8,5,6,16,9,15,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18)/CRV:21.3,23.2/rA:60ON2NNCCCCCCCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s3;s16;s16;s4;s4;s17;s18;s21s22;s1s19;s1s20;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28440.inp" -scrdir="/scratch/" chk=000005617-Freq.chk nprocshared=12 mem=21GB #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 000005617 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 16 14 14 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 1 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 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 0 2 2 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 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 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| 0.000351 0.000106 0.063899 0.022353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.690713e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2430.0763880873 320 740 320 95 95 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 60 60 60 1.00e+00 60 T C21H35N3O 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 0 310.2441999999998 AuxInfo=1/0/N:23,21,22,17,18,19,20,24,25,14,10,12,11,13,7,8,5,6,16,9,15,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(11,12,13,14)(15,16)(17,18)/CRV:21.3,23.2/rA:60ON2NNCCCCCCCCCCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s2s3s4;s3;s16;s16;s4;s4;s17;s18;s21s22;s1s19;s1s20;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2646619 0.1618589 0.1150663 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= 24310 NPrTT= 120925 LenC2= 21378 LenP2D= 65471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.21D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 311 311 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1058.75943810550 -1058.81082115053 -0.051383045028 -1059.18521200019 -0.374390849658 -1059.11212359284 0.073088407353 -1059.26589938644 -0.153775793600 -1059.27043878254 -0.004539396104 -1059.27065635813 -0.000217575589 -1059.27070126388 -0.000044905746 -1059.27070365657 -0.000002392694 -1059.27056433120 0.000139325367 -1059.27056612896 -0.000001797754 -1059.27056608797 0.000000040990 -1059.27056614943 -0.000000061466 -1059.27056615708 -0.000000007645 -1059.27056615840 -0.000000001326 -1059.27056615845 -0.000000000046 -1059.27056615847 -0.000000000019 -1059.27056616 17 1.053703194855e+03 -7.323308419347e+03 2.780258270247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335820570. IVT= 332170 IEndB= 332170 NGot= 2818572288 MDV= 1499289639 LenX= 1499289639 LenY= 1499186798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 2818571364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335505732. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 2.88D+02 8.81D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 6.26D+01 1.94D+00. 180 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.02D-01 2.75D-02. 180 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 4.20D-05 4.37D-04. 83 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.60D-09 2.31D-06. 3 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 8.88D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 806 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.976 0.690 244.563 6.517 -4.022 200.479 423.152 -7.345 387.414 15.218 -10.204 349.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8643.400S 2017-04-14T03:23:57.000+02:00 -18.75525 -14.00591 -14.00147 -13.95217 -9.97735 -9.93937 -9.93549 -9.93436 -9.92584 -9.91466 -9.91086 -9.89874 -9.89809 -9.89445 -9.89323 -9.89150 -9.88903 -9.88751 -9.88152 -9.88136 -9.88057 -9.87705 -9.87465 -9.87056 -9.86645 -0.92889 -0.88840 -0.82134 -0.79916 -0.76481 -0.73991 -0.69727 -0.67995 -0.67985 -0.67819 -0.67228 -0.66147 -0.63682 -0.58824 -0.58349 -0.58031 -0.55436 -0.55209 -0.54121 -0.51297 -0.50847 -0.50658 -0.50141 -0.48864 -0.46611 -0.44977 -0.43403 -0.42538 -0.41880 -0.41507 -0.41054 -0.40016 -0.39702 -0.39429 -0.39202 -0.38873 -0.38479 -0.37411 -0.36733 -0.36039 -0.35482 -0.34987 -0.34497 -0.34359 -0.33630 -0.33513 -0.33475 -0.33211 -0.32966 -0.32895 -0.31514 -0.31028 -0.30781 -0.29680 -0.28622 -0.28114 -0.27622 -0.27254 -0.27175 -0.26901 -0.26511 -0.26170 -0.25436 -0.23400 -0.23169 -0.22776 -0.20342 -0.18891 -0.17912 -0.16911 0.00149 0.04005 0.05706 0.07418 0.07769 0.09065 0.09353 0.09966 0.10363 0.10458 0.10803 0.11294 0.11658 0.11830 0.12132 0.12423 0.12884 0.13027 0.13646 0.13926 0.14252 0.14603 0.14858 0.14954 0.15375 0.15833 0.15990 0.16481 0.16635 0.16940 0.17271 0.17581 0.17984 0.18243 0.18498 0.18696 0.18970 0.19212 0.19575 0.19998 0.20417 0.20464 0.20557 0.20924 0.20982 0.21307 0.21358 0.21560 0.21938 0.22320 0.22909 0.23125 0.23446 0.23663 0.23881 0.24220 0.24386 0.24920 0.25143 0.25276 0.27316 0.27825 0.28022 0.28373 0.28830 0.29115 0.29849 0.30201 0.30554 0.30792 0.31621 0.32162 0.32285 0.32646 0.33152 0.33855 0.33980 0.34399 0.35140 0.35914 0.36490 0.36851 0.36950 0.37087 0.37910 0.38729 0.39845 0.40863 0.41224 0.41672 0.41945 0.43226 0.43810 0.43985 0.44072 0.44884 0.45320 0.46247 0.46779 0.46934 0.47731 0.48236 0.49001 0.49356 0.50115 0.50344 0.51146 0.51446 0.51600 0.53063 0.53403 0.53489 0.54011 0.55093 0.55632 0.56512 0.58040 0.59113 0.61369 0.64788 0.65994 0.68924 0.69732 0.70820 0.70973 0.72789 0.73053 0.74728 0.76786 0.77211 0.78166 0.80038 0.81648 0.82577 0.84110 0.85045 0.85951 0.86470 0.87480 0.89446 0.90615 0.91214 0.93258 0.93652 0.95461 0.96007 0.96105 0.96799 0.97626 0.99639 1.01578 1.02823 1.02838 1.03486 1.04279 1.05877 1.06705 1.07300 1.07807 1.08682 1.09379 1.10094 1.10621 1.11999 1.12740 1.13521 1.14957 1.15209 1.15877 1.16324 1.16739 1.16853 1.18629 1.19409 1.19867 1.20230 1.21396 1.21655 1.22446 1.25020 1.25859 1.27180 1.27827 1.30245 1.31027 1.34728 1.35053 1.37033 1.39706 1.39915 1.41698 1.46809 1.47334 1.50029 1.51159 1.52165 1.53561 1.61245 1.69050 1.72401 22.44132 22.47034 22.47232 22.51511 22.56075 22.59682 22.60429 22.61420 22.61645 22.61873 22.62242 22.65409 22.66777 22.67196 22.68414 22.69471 22.69883 22.70122 22.70820 22.71526 22.72989 31.52110 31.59067 31.65118 41.52788 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 60 O N N 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 H -0.247038 -0.102570 -0.430129 -0.186873 -0.151048 -0.133394 -0.080646 -0.085177 -0.178790 -0.462221 -0.456477 -0.462979 -0.452389 -0.457377 0.184965 -0.058521 -0.413171 -0.436001 -0.350325 -0.387144 -0.403128 -0.407300 -0.380295 -0.318900 -0.308569 0.201826 0.193768 0.189754 0.190522 0.169773 0.191042 0.195022 0.184066 0.223728 0.188141 0.194076 0.220927 0.182521 0.190754 0.192388 0.301644 0.226604 0.191748 0.218921 0.193707 0.214491 0.217979 0.239098 0.234294 0.226485 0.194907 0.205303 0.208009 0.186027 0.192231 0.203438 0.186519 0.216368 0.214474 0.184943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N C C C C C C C C C C C C C C C C C C C C C -0.247038 -0.102570 -0.128485 -0.186873 0.050777 0.060374 0.109107 0.105345 -0.009017 -0.076157 -0.048684 -0.080762 -0.048940 -0.074235 0.184965 0.168082 -0.002502 -0.027803 0.106752 0.073635 -0.002917 -0.013263 0.015374 0.083987 0.090847 0.00000 -2.04459634e-01 1.38867743e+00 -4.47667925e-02 2.75976244e+02 6.89924984e-01 2.44562680e+02 6.51742529e+00 -4.02162075e+00 2.00479245e+02 -42.9151 -22.1713 -11.3007 0.0003 0.0005 0.0006 3.4349 17.2194 33.6529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.1892 14.5210 33.3969 38.8526 49.8056 72.1494 85.9016 109.5422 142.6326 162.3197 189.6365 206.2822 235.5526 257.4983 276.6042 290.9750 297.2763 302.6632 339.7050 360.2786 368.3480 380.6680 395.5943 403.9534 413.4795 419.0156 438.0217 449.3081 456.7988 464.2119 474.8085 525.9932 552.0276 580.9616 603.7085 627.6166 628.5416 647.3827 684.2343 700.2765 739.2020 763.7645 767.4543 791.5327 792.7803 802.2696 807.7250 818.2691 834.8927 838.7591 857.3664 862.7592 867.3059 868.2014 894.2789 907.5188 914.7043 919.1500 930.4028 952.9802 961.2310 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