Gaussian 09 GINC-KIMIK2022 CBGUSER 000236326 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:26,23,19,25,17,20,13,14,21,16,15,12,8,9,7,22,18,24,11,10,5,6,3,4,2,1/CRV:16.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s8;s9;s1s6;s6;s8s12;s7;s5;s10s14;s9;s2s10;s5;s17s18;s15;s3s11s21;s10;s2s4;s24;s25;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18048.inp" -scrdir="/scratch/" chk=000236326.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236326 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 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 23 23 23 24 25 25 25 26 26 26 6 11 18 24 22 24 6 7 15 19 11 12 8 14 27 9 13 28 10 17 29 16 18 23 22 30 13 31 32 33 34 16 35 36 21 37 38 39 40 20 41 42 20 43 44 45 46 47 48 22 49 50 51 52 53 25 26 54 55 56 57 58 1.4643 1.4619 1.4639 1.3756 1.2084 1.2085 1.5417 1.5594 1.5507 1.5376 1.5153 1.5123 1.5599 1.5443 1.1191 1.5342 1.5393 1.1176 1.5639 1.539 1.1217 1.5361 1.5588 1.534 1.5142 1.0961 1.5319 1.108 1.1094 1.1066 1.1073 1.5377 1.1075 1.1074 1.5264 1.1068 1.1126 1.1059 1.1088 1.5463 1.1005 1.1028 1.5442 1.1065 1.0952 1.0982 1.0963 1.1061 1.1013 1.5093 1.1121 1.1116 1.0951 1.0956 1.0964 1.5063 1.5224 1.1121 1.1121 1.1004 1.0965 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 6 7 7 15 1 1 5 5 11 5 5 5 8 8 14 7 7 7 9 9 13 8 8 8 10 10 17 9 9 9 16 16 18 1 1 6 6 22 6 6 6 13 13 31 8 8 8 12 12 33 7 7 7 16 16 35 5 5 5 21 21 37 10 10 10 14 14 39 9 9 9 20 20 41 2 2 2 10 10 20 5 5 5 44 44 45 17 17 17 18 18 47 15 15 15 22 22 49 3 3 11 10 10 10 51 51 52 2 2 4 24 24 24 26 26 54 25 25 25 56 56 57 2 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 7 15 19 15 19 19 5 12 11 12 12 8 14 27 14 27 27 9 13 28 13 28 28 10 17 29 17 29 29 16 18 23 18 23 23 22 30 22 30 30 13 31 32 31 32 32 12 33 34 33 34 34 16 35 36 35 36 36 21 37 38 37 38 38 14 39 40 39 40 40 20 41 42 41 42 42 10 20 43 20 43 43 44 45 46 45 46 46 18 47 48 47 48 48 22 49 50 49 50 50 11 21 21 51 52 53 52 53 53 4 25 25 26 54 55 54 55 55 56 57 58 57 58 58 118.6024 107.0041 109.1258 108.6491 111.9363 112.278 107.7729 115.0224 115.4434 120.2671 115.8573 118.6566 110.8565 111.772 107.2083 111.8086 107.4161 107.5124 107.3877 111.0191 108.8972 111.2948 109.6427 108.5653 110.5966 119.7115 107.2263 103.9196 108.0298 106.8448 107.3721 100.0517 113.7356 115.3033 110.7041 109.3709 116.2734 113.3825 120.8273 121.2416 113.8395 109.5742 110.9866 109.6227 110.7156 110.9333 104.936 111.3078 109.8081 110.2913 109.6622 109.8359 105.7867 113.4002 109.8624 109.3641 109.168 108.9892 105.771 114.0116 109.812 108.31 109.5967 108.8679 105.9148 110.0362 110.6244 110.3885 110.3513 110.5192 104.8193 104.1167 112.0052 111.4561 111.6462 111.1062 106.6163 112.3832 104.1069 107.4225 106.009 112.8382 113.8369 111.6763 110.9918 111.8397 107.498 107.1814 107.4179 106.6968 111.4126 111.5958 109.9741 110.9469 106.2689 112.9822 110.9057 110.1412 108.3672 109.2987 104.8062 120.5223 122.5459 116.8162 110.9135 111.7244 111.4489 107.7649 107.041 107.7356 122.1182 108.3223 129.5558 110.6845 108.3399 110.3811 110.6722 110.8844 105.7391 111.3885 111.1507 111.7724 107.6402 107.1086 107.5591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 18 18 7 7 7 15 15 15 19 19 19 6 6 6 15 15 15 19 19 19 6 6 6 7 7 7 19 19 19 6 6 6 7 7 7 15 15 15 5 5 12 12 1 1 1 5 5 5 11 11 11 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 13 13 13 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 8 10 10 10 29 29 29 9 9 9 18 18 18 23 23 23 9 9 9 16 16 16 23 23 23 9 9 9 16 16 16 18 18 18 1 1 6 6 30 30 6 6 6 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 9 9 9 41 41 41 42 42 42 2 2 2 10 10 10 43 43 43 15 15 49 49 50 50 2 2 2 4 4 4 24 24 24 54 54 54 55 55 55 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 18 18 18 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 10 20 43 4 25 1 11 12 1 11 12 1 11 12 8 14 27 8 14 27 8 14 27 21 37 38 21 37 38 21 37 38 44 45 46 44 45 46 44 45 46 22 30 22 30 13 31 32 13 31 32 13 31 32 9 13 28 9 13 28 9 13 28 16 35 36 16 35 36 16 35 36 10 17 29 10 17 29 10 17 29 12 33 34 12 33 34 12 33 34 16 18 23 16 18 23 16 18 23 20 41 42 20 41 42 20 41 42 14 39 40 14 39 40 14 39 40 2 20 43 2 20 43 2 20 43 51 52 53 51 52 53 51 52 53 3 21 3 21 3 21 8 33 34 8 33 34 8 33 34 10 39 40 10 39 40 10 39 40 22 49 50 22 49 50 22 49 50 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 3 11 3 11 3 11 26 54 55 26 54 55 56 57 58 56 57 58 56 57 58 -81.1734 164.557 43.5194 -0.0968 179.2687 -164.2932 -97.2917 56.8476 -42.9927 24.0088 178.1481 74.2667 141.2682 -64.5925 -55.4313 179.0996 61.5246 -174.9378 59.5931 -57.9819 63.6892 -61.7799 -179.3549 -53.799 -177.2179 67.5544 64.4527 -58.9662 -174.1939 -171.6113 64.9698 -50.2579 -170.5957 -50.6578 69.2884 71.2527 -168.8094 -48.8632 -52.4762 67.4617 -172.5921 1.3749 157.2299 -152.0542 3.8008 164.7384 42.157 -73.3002 -56.5762 -179.1576 65.3852 97.9998 -24.5816 -140.0388 179.8339 57.9629 -61.5123 -54.7175 -176.5885 63.9362 63.0058 -58.8652 -178.3405 176.9252 54.4643 -61.2112 51.983 -70.4778 173.8466 -65.6826 171.8566 56.181 62.6313 -176.682 -54.9298 -175.6699 -54.9832 66.769 -55.5406 65.146 -173.1018 -56.544 -178.1692 65.6329 -176.1063 62.2685 -53.9293 63.1295 -58.4956 -174.6935 -65.7757 173.5422 57.0599 164.5341 43.8521 -72.6303 51.291 -69.391 174.1266 -160.3385 78.8721 -40.4838 -36.3712 -157.1606 83.4835 77.7211 -43.0683 -162.4242 58.9975 -63.1962 -178.7547 169.4965 47.3028 -68.2557 -65.6909 172.1154 56.5569 -147.9655 -34.8625 90.38 97.2496 -149.6474 -24.4049 -28.2534 84.8496 -149.908 -174.2239 -53.9681 66.6194 -53.2349 67.0208 -172.3916 74.8783 -164.8659 -44.2784 -115.0125 68.7981 177.0964 0.907 19.5759 -156.6136 54.1429 175.8529 -68.2972 176.8853 -61.4047 54.4452 -67.0304 54.6796 170.5295 -54.1068 68.2485 -176.2772 68.7381 -168.9067 -53.4323 -176.1793 -53.824 61.6503 58.3547 -63.5422 -179.1033 -178.1098 59.9933 -55.5678 -62.6888 175.4143 59.8532 14.0261 134.0725 -107.3163 135.0557 -104.898 13.7132 -106.0649 13.9814 132.5926 132.2692 11.3006 -105.977 13.5454 -107.4232 135.2993 -111.0801 127.9513 10.6737 154.3374 -29.5568 -82.3495 93.7563 31.3263 -152.5679 136.7693 -101.7176 13.6239 -43.9277 77.5855 -167.073 53.3072 173.3396 -66.4713 -66.821 53.2114 173.4005 176.1607 -63.8069 56.3823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20757 LenP2D= 64370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.09D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00094 0.00109 0.00231 0.00272 0.00278 0.00420 0.00490 0.00497 0.00603 0.00607 0.00848 0.00873 0.01364 0.01529 0.01815 0.01995 0.02157 0.02176 0.02378 0.02617 0.02711 0.03072 0.03355 0.03576 0.03615 0.03711 0.03827 0.03939 0.04076 0.04289 0.04441 0.04546 0.04661 0.04673 0.04732 0.04786 0.04825 0.04885 0.04944 0.05025 0.05053 0.05113 0.05224 0.05270 0.05281 0.05356 0.05367 0.05509 0.05564 0.05571 0.05573 0.05607 0.05635 0.05694 0.05858 0.05920 0.06308 0.06650 0.06880 0.07107 0.07207 0.07401 0.07540 0.07754 0.08079 0.08179 0.08217 0.08445 0.08589 0.08725 0.08823 0.09566 0.09788 0.09952 0.10914 0.11155 0.11508 0.11856 0.12665 0.13164 0.13287 0.13802 0.14181 0.14470 0.15392 0.15693 0.15834 0.15878 0.15967 0.15997 0.16028 0.16046 0.16072 0.16143 0.16906 0.17150 0.18163 0.18893 0.19240 0.19465 0.20725 0.21064 0.21952 0.22148 0.23141 0.24758 0.25073 0.25357 0.25513 0.25926 0.26182 0.26651 0.26989 0.27115 0.27352 0.27563 0.27794 0.28135 0.28431 0.28787 0.28835 0.29007 0.29195 0.29214 0.29414 0.29775 0.30143 0.30414 0.30797 0.31309 0.31519 0.31692 0.31878 0.32234 0.32297 0.32355 0.32417 0.32443 0.32645 0.32679 0.32801 0.32835 0.32892 0.32908 0.32929 0.32966 0.32995 0.33034 0.33084 0.33291 0.33454 0.33579 0.33626 0.33850 0.33887 0.34009 0.34076 0.34089 0.34149 0.34218 0.34294 0.34334 0.34474 0.36801 0.50366 0.86162 0.99245 RFO step: Lambda=-1.51734548D-08. 1 2 3 0.00360376 0.00002142 0.00000000 0.00001663 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 2.85030 2.88294 2.81924 2.64875 2.38625 2.36600 2.92097 2.98167 2.95033 2.93845 2.85832 2.87192 2.96734 2.93794 2.10669 2.91352 2.92881 2.09848 2.95552 2.93478 2.10899 2.92299 2.94230 2.93190 2.84316 2.07546 2.92692 2.08862 2.09096 2.09041 2.09843 2.93378 2.09169 2.09107 2.91394 2.08849 2.08861 2.09584 2.09188 2.96180 2.08569 2.09056 2.93923 2.09129 2.08742 2.08838 2.08457 2.08634 2.08540 2.88391 2.09695 2.09015 2.08682 2.08449 2.08619 2.87613 2.90792 2.09171 2.09214 2.08530 2.08680 2.08484 2.05773 1.85624 1.89848 1.90514 1.97294 1.96487 1.86497 2.00360 2.03506 2.08330 2.02929 2.04831 1.95828 1.97882 1.86446 1.95267 1.83658 1.86208 1.89079 1.94350 1.90554 1.94771 1.89409 1.88134 1.97481 2.08819 1.85605 1.81807 1.85072 1.86085 1.88971 1.71649 1.97911 2.01968 1.93521 1.91548 2.05531 1.97670 2.11546 2.08306 1.99216 1.89682 1.91899 1.91930 1.93784 1.92296 1.86800 1.95712 1.91683 1.90444 1.91184 1.90707 1.86415 1.97545 1.91570 1.91180 1.91259 1.89030 1.85390 2.00479 1.90994 1.87192 1.90978 1.89819 1.86379 1.93998 1.90439 1.93650 1.91088 1.91277 1.85737 1.81232 1.95782 1.93419 1.95320 1.93858 1.86918 1.98909 1.89416 1.87347 1.83894 1.90979 1.96029 1.93042 1.91651 1.97208 1.87924 1.87905 1.88351 1.84146 1.95106 1.95796 1.90593 1.93735 1.87060 1.99973 1.94087 1.93699 1.85013 1.88762 1.83952 2.08993 2.13252 2.05792 1.91492 1.95503 1.95888 1.88170 1.87015 1.87955 2.15868 1.91886 2.20562 1.97061 1.88252 1.87908 1.94357 1.94055 1.84138 1.93867 1.92575 1.93740 1.89355 1.87263 1.89416 -1.72039 2.51990 0.39733 0.01541 -3.11783 -2.80702 -1.60373 1.01375 -0.67693 0.52635 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0.00002 -0.00001 -0.00003 0.00006 0.00003 0.00001 0.00020 0.00022 0.00024 0.00020 0.00021 0.00023 0.00020 0.00021 0.00023 0.00054 0.00054 0.00058 0.00051 0.00052 0.00055 0.00051 0.00052 0.00055 -0.00075 -0.00076 -0.00086 -0.00086 -0.00048 -0.00048 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00004 0.00006 -0.00015 -0.00010 -0.00011 -0.00021 -0.00017 -0.00017 -0.00016 -0.00012 -0.00013 -0.00031 -0.00038 -0.00039 -0.00031 -0.00037 -0.00038 -0.00032 -0.00038 -0.00039 0.00044 0.00057 0.00057 0.00050 0.00062 0.00063 0.00050 0.00062 0.00063 -0.00035 -0.00049 -0.00050 -0.00042 -0.00055 -0.00057 -0.00039 -0.00053 -0.00054 0.00082 0.00082 0.00087 0.00088 0.00090 0.00090 0.00934 0.01034 0.01000 0.00987 0.01087 0.01053 0.00388 0.00388 0.00393 0.00295 0.00295 0.00301 0.00319 0.00319 0.00325 2.85029 2.88279 2.81928 2.64872 2.38630 2.36602 2.92096 2.98163 2.95034 2.93848 2.85834 2.87191 2.96735 2.93794 2.10669 2.91351 2.92884 2.09849 2.95549 2.93476 2.10901 2.92299 2.94230 2.93187 2.84313 2.07547 2.92693 2.08861 2.09095 2.09041 2.09842 2.93379 2.09169 2.09107 2.91399 2.08849 2.08861 2.09583 2.09188 2.96178 2.08568 2.09058 2.93926 2.09128 2.08741 2.08837 2.08458 2.08633 2.08541 2.88390 2.09694 2.09014 2.08683 2.08450 2.08619 2.87611 2.90787 2.09165 2.09226 2.08531 2.08681 2.08478 2.05770 1.85626 1.89842 1.90515 1.97302 1.96483 1.86498 2.00359 2.03512 2.08326 2.02929 2.04835 1.95826 1.97886 1.86449 1.95264 1.83659 1.86205 1.89076 1.94356 1.90552 1.94770 1.89411 1.88131 1.97485 2.08821 1.85605 1.81803 1.85070 1.86084 1.88972 1.71650 1.97908 2.01965 1.93519 1.91554 2.05553 1.97674 2.11539 2.08302 1.99211 1.89679 1.91901 1.91927 1.93787 1.92294 1.86804 1.95714 1.91683 1.90441 1.91186 1.90707 1.86416 1.97539 1.91568 1.91182 1.91259 1.89033 1.85392 2.00480 1.90994 1.87192 1.90977 1.89819 1.86379 1.93996 1.90443 1.93649 1.91090 1.91275 1.85737 1.81229 1.95788 1.93416 1.95318 1.93858 1.86920 1.98913 1.89412 1.87346 1.83900 1.90973 1.96030 1.93041 1.91653 1.97202 1.87926 1.87905 1.88355 1.84146 1.95115 1.95787 1.90599 1.93729 1.87061 1.99970 1.94090 1.93696 1.85018 1.88761 1.83952 2.08987 2.13252 2.05798 1.91492 1.95497 1.95891 1.88174 1.87010 1.87960 2.15868 1.91878 2.20569 1.97072 1.88287 1.87870 1.94409 1.94019 1.84111 1.93883 1.92561 1.93732 1.89355 1.87254 1.89432 -1.72005 2.52016 0.39761 0.01677 -3.11596 -2.80683 -1.60364 1.01385 -0.67668 0.52652 -3.13919 1.35224 2.55544 -1.11027 -0.94229 3.10784 1.06176 -3.02438 1.02575 -1.02033 1.14335 -1.08971 -3.13579 -0.96649 -3.12221 1.14540 1.09111 -1.06462 -3.08019 -3.02106 1.10640 -0.90917 -2.97048 -0.89885 1.20487 1.25569 -2.95586 -0.85214 -0.92033 1.15130 -3.02816 0.04131 2.70746 -2.57057 0.09558 2.80937 0.68498 -1.36763 -1.02372 3.13509 1.08248 1.60452 -0.51986 -2.57247 3.10567 0.95743 -1.11787 -0.93064 -3.07888 1.12901 1.08467 -1.06357 -3.13887 -3.13199 1.00845 -1.02069 0.91523 -1.22751 3.02653 -1.08448 3.05597 1.02682 1.03054 -3.09996 -0.99418 -3.10690 -0.95422 1.15156 -1.03637 1.11631 -3.06109 -0.94491 -3.07491 1.17039 -3.06023 1.09296 -0.94493 1.14480 -0.98520 -3.02308 -1.06319 3.11363 1.09208 2.92471 0.81835 -1.20320 0.96470 -1.14166 3.11997 -2.82017 1.35075 -0.73750 -0.59305 -2.70532 1.48962 1.35963 -0.75263 -2.84088 0.97690 -1.13216 3.11003 2.88267 0.77361 -1.26739 -1.20461 2.96951 0.92852 -2.81232 -0.73770 1.37347 1.46396 -2.74461 -0.63344 -0.74192 1.33269 -2.83933 3.06940 -1.12465 0.99233 -1.08364 1.00549 3.12248 1.16926 -3.02479 -0.90781 -2.22607 0.99438 2.84499 -0.21775 0.15589 -2.90685 0.94399 3.07682 -1.16978 3.05682 -1.09353 0.94305 -1.15994 0.97289 3.00947 -0.94174 1.16351 -3.08858 1.20271 -2.97522 -0.94413 -3.06515 -0.95990 1.07120 0.83082 -1.26667 2.97472 2.98663 0.88915 -1.15266 -1.26663 2.91907 0.87727 0.12138 2.19123 -1.99007 2.23680 -1.97653 0.12535 -1.95827 0.11158 2.21346 2.53166 0.43191 -1.62671 0.39468 -1.70507 2.51950 -1.68310 2.50034 0.44172 3.00952 -0.21297 -1.12651 1.93418 0.83921 -2.38328 -3.10802 -0.95199 1.02708 0.04273 2.19876 -2.10535 1.04847 -3.13409 -1.03349 -1.07333 1.02729 3.12789 -3.12118 -1.02056 1.08004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.036231 0.003604 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.093636e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 23 23 23 24 25 25 25 26 26 26 6 11 18 24 22 24 6 7 15 19 11 12 8 14 27 9 13 28 10 17 29 16 18 23 22 30 13 31 32 33 34 16 35 36 21 37 38 39 40 20 41 42 20 43 44 45 46 47 48 22 49 50 51 52 53 25 26 54 55 56 57 58 1.5083 1.5256 1.4919 1.4017 1.2628 1.252 1.5457 1.5778 1.5612 1.555 1.5126 1.5198 1.5702 1.5547 1.1148 1.5418 1.5499 1.1105 1.564 1.553 1.116 1.5468 1.557 1.5515 1.5045 1.0983 1.5489 1.1053 1.1065 1.1062 1.1104 1.5525 1.1069 1.1065 1.542 1.1052 1.1052 1.1091 1.107 1.5673 1.1037 1.1063 1.5554 1.1067 1.1046 1.1051 1.1031 1.104 1.1035 1.5261 1.1097 1.1061 1.1043 1.1031 1.104 1.522 1.5388 1.1069 1.1071 1.1035 1.1043 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 6 6 6 7 7 15 1 1 5 5 11 5 5 5 8 8 14 7 7 7 9 9 13 8 8 8 10 10 17 9 9 9 16 16 18 1 1 6 6 22 6 6 6 13 13 31 8 8 8 12 12 33 7 7 7 16 16 35 5 5 5 21 21 37 10 10 10 14 14 39 9 9 9 20 20 41 2 2 2 10 10 20 5 5 5 44 44 45 17 17 17 18 18 47 15 15 15 22 22 49 3 3 11 10 10 10 51 51 52 2 2 4 24 24 24 26 26 54 25 25 25 56 56 57 2 5 5 5 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 7 15 19 15 19 19 5 12 11 12 12 8 14 27 14 27 27 9 13 28 13 28 28 10 17 29 17 29 29 16 18 23 18 23 23 22 30 22 30 30 13 31 32 31 32 32 12 33 34 33 34 34 16 35 36 35 36 36 21 37 38 37 38 38 14 39 40 39 40 40 20 41 42 41 42 42 10 20 43 20 43 43 44 45 46 45 46 46 18 47 48 47 48 48 22 49 50 49 50 50 11 21 21 51 52 53 52 53 53 4 25 25 26 54 55 54 55 55 56 57 58 57 58 58 117.8995 106.3549 108.7751 109.1568 113.0412 112.5788 106.8549 114.7976 116.6002 119.3643 116.27 117.3593 112.2011 113.3781 106.8259 111.8797 105.2284 106.6893 108.3341 111.3544 109.1796 111.5954 108.5233 107.7927 113.1484 119.6447 106.3438 104.1675 106.0385 106.6191 108.2723 98.3478 113.3949 115.719 110.8795 109.7489 117.7608 113.2568 121.2072 119.3505 114.1422 108.6798 109.95 109.9678 111.0302 110.1776 107.0284 112.135 109.8265 109.1166 109.5406 109.2668 106.8081 113.1852 109.7614 109.5379 109.5833 108.306 106.2207 114.8661 109.4313 107.2531 109.4226 108.7583 106.7871 111.1528 109.1136 110.9531 109.4854 109.5938 106.4195 103.8383 112.1748 110.8211 111.9099 111.0726 107.0961 113.9664 108.5275 107.3421 105.3633 109.4232 112.3162 110.6052 109.8079 112.9919 107.6727 107.6616 107.9171 105.5079 111.7875 112.1829 109.2016 111.0022 107.1777 114.5761 111.2036 110.9816 106.0048 108.1528 105.3966 119.7443 122.1841 117.91 109.7168 112.0151 112.2358 107.8132 107.1518 107.6904 123.683 109.9424 126.3726 112.9076 107.8603 107.6636 111.3585 111.1854 105.5033 111.0776 110.3373 111.0049 108.4924 107.2936 108.5274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 18 18 7 7 7 15 15 15 19 19 19 6 6 6 15 15 15 19 19 19 6 6 6 7 7 7 19 19 19 6 6 6 7 7 7 15 15 15 5 5 12 12 1 1 1 5 5 5 11 11 11 5 5 5 14 14 14 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 13 13 13 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 8 10 10 10 29 29 29 9 9 9 18 18 18 23 23 23 9 9 9 16 16 16 23 23 23 9 9 9 16 16 16 18 18 18 1 1 6 6 30 30 6 6 6 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 9 9 9 41 41 41 42 42 42 2 2 2 10 10 10 43 43 43 15 15 49 49 50 50 2 2 2 4 4 4 24 24 24 54 54 54 55 55 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 18 18 18 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 26 26 10 20 43 4 25 1 11 12 1 11 12 1 11 12 8 14 27 8 14 27 8 14 27 21 37 38 21 37 38 21 37 38 44 45 46 44 45 46 44 45 46 22 30 22 30 13 31 32 13 31 32 13 31 32 9 13 28 9 13 28 9 13 28 16 35 36 16 35 36 16 35 36 10 17 29 10 17 29 10 17 29 12 33 34 12 33 34 12 33 34 16 18 23 16 18 23 16 18 23 20 41 42 20 41 42 20 41 42 14 39 40 14 39 40 14 39 40 2 20 43 2 20 43 2 20 43 51 52 53 51 52 53 51 52 53 3 21 3 21 3 21 8 33 34 8 33 34 8 33 34 10 39 40 10 39 40 10 39 40 22 49 50 22 49 50 22 49 50 18 47 48 18 47 48 18 47 48 17 47 48 17 47 48 17 47 48 3 11 3 11 3 11 26 54 55 26 54 55 56 57 58 56 57 58 56 57 -98.5709 144.3797 22.7655 0.8828 -178.6386 -160.8302 -91.887 58.0834 -38.7855 30.1577 -179.8719 77.4647 146.4078 -63.6217 -53.9908 178.0631 60.8316 -173.2868 58.7672 -58.4644 65.5082 -62.4378 -179.6693 -55.364 -178.8783 65.6383 62.5262 -60.988 -176.4715 -173.0836 63.4021 -52.0813 -170.1989 -51.5041 69.0286 71.9425 -169.3627 -48.83 -52.7303 65.9645 -173.5028 2.3471 155.1295 -147.303 5.4794 160.9724 39.2558 -78.3478 -58.6504 179.6329 62.0293 91.9379 -29.7788 -147.3823 177.9474 54.8629 -64.0434 -53.3168 -176.4014 64.6924 62.1545 -60.9301 -179.8363 -179.4597 57.7673 -58.4924 52.4279 -70.3451 173.3952 -62.1484 175.0786 58.8189 59.0484 -177.6126 -56.96 -178.013 -54.674 65.9786 -59.3784 63.9606 -175.3868 -54.1448 -176.184 67.0534 -175.3434 62.6174 -54.1452 65.5871 -56.4521 -173.2147 -60.9207 178.3925 62.5696 167.571 46.8843 -68.9387 55.2686 -65.4182 178.7589 -161.563 77.4131 -42.2324 -33.9611 -154.9851 85.3694 77.9223 -43.1017 -162.7472 55.9714 -64.8672 178.1935 165.1639 44.3253 -72.614 -69.0224 170.139 53.1997 -161.1455 -42.2794 78.6804 83.8673 -157.2666 -36.3068 -42.5203 76.3458 -162.6944 175.8328 -64.4691 56.8234 -62.1174 57.5808 178.8732 66.9645 -173.3373 -52.0449 -127.501 57.0169 163.055 -12.427 8.9596 -166.5224 54.0888 176.2909 -67.0229 175.1439 -62.6541 54.0321 -66.4614 55.7407 172.4269 -53.9494 66.6702 -176.9562 68.9223 -170.4581 -54.0845 -175.6108 -54.9913 61.3823 47.6204 -72.553 170.4608 171.1393 50.9659 -66.0203 -72.5542 167.2723 50.2861 6.9292 125.5159 -114.0557 128.1309 -113.2824 7.146 -112.2294 6.3573 126.7857 145.0737 24.7745 -93.1748 22.6375 -97.6616 144.389 -96.412 143.2889 25.3395 172.3858 -12.2493 -64.5944 110.7704 48.0318 -136.6034 -178.6119 -55.1374 58.2742 1.8826 125.3572 -121.2312 59.8511 -179.7926 -59.4399 -61.6665 58.6898 179.0425 -179.0134 -58.657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,23,19,25,17,20,13,14,21,16,15,12,8,9,7,22,18,24,11,10,5,6,3,4,2,1/CRV:16.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s8;s9;s1s6;s6;s8s12;s7;s5;s10s14;s9;s2s10;s5;s17s18;s15;s3s11s21;s10;s2s4;s24;s25;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4889190 0.0991059 0.0930159 -9.98928 -9.96348 -9.95456 -9.95271 -9.92146 -9.91309 -9.90983 -9.90679 -9.90511 -9.90407 -9.90339 -9.90173 -9.89968 -9.89850 -9.89508 -9.89340 -9.89129 -9.89006 -9.88520 -9.88478 -9.88271 -1.02695 -1.00345 -0.98321 -0.94548 -0.79956 -0.77392 -0.73645 -0.72414 -0.71639 -0.69473 -0.68489 -0.66096 -0.64051 -0.63273 -0.61782 -0.60825 -0.58836 -0.58683 -0.56098 -0.54101 -0.53309 -0.51488 -0.50730 -0.49379 -0.48175 -0.46418 -0.45385 -0.44868 -0.43876 -0.43392 -0.42986 -0.42505 -0.41600 -0.40685 -0.40211 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0.39191 0.39894 0.40521 0.41145 0.41379 0.42179 0.42978 0.43874 0.44617 0.44916 0.45370 0.45828 0.46029 0.47190 0.47767 0.48166 0.48678 0.49343 0.49974 0.50304 0.51000 0.51594 0.52641 0.53305 0.54689 0.55405 0.55719 0.56866 0.57080 0.57627 0.58787 0.59881 0.60104 0.61431 0.61812 0.62315 0.63704 0.64373 0.65583 0.67021 0.69064 0.71386 0.73478 0.74638 0.75948 0.76755 0.78168 0.78933 0.80131 0.80716 0.82525 0.84175 0.85512 0.87196 0.87856 0.88547 0.89274 0.90019 0.91101 0.92201 0.93147 0.93309 0.93924 0.94592 0.95560 0.96690 0.98074 0.99006 0.99671 1.01621 1.02337 1.02867 1.03489 1.05630 1.06013 1.07113 1.08011 1.08081 1.09171 1.09330 1.10429 1.11059 1.11806 1.12443 1.13536 1.13907 1.15917 1.16427 1.16748 1.17764 1.19578 1.20053 1.21241 1.23494 1.24495 1.25057 1.25802 1.26799 1.28988 1.29495 1.33114 1.34243 1.36062 1.36785 1.37872 1.38915 1.41712 1.47864 1.48252 1.51698 1.53998 1.62785 1.65851 1.68372 1.70239 1.78264 1.83141 22.38018 22.40783 22.46289 22.53292 22.57101 22.58420 22.60407 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 -4.7202 2.0105 1.9616 5.4927 -184.1270 -155.5614 -159.7559 -0.0466 3.3117 -6.7460 -17.6456 10.9200 6.7255 -0.0466 3.3117 -6.7460 -286.0736 28.8472 -15.3742 37.7401 34.3740 65.8636 -37.5666 16.8191 -2.3716 -7.9192 -12927.8070 -2054.5926 -1180.9320 114.6261 262.1961 -167.6061 -9.3795 222.8266 -33.0034 -2416.6765 -2435.4040 -538.0466 -203.4720 21.8936 13.6449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,23,19,25,17,20,13,14,21,16,15,12,8,9,7,22,18,24,11,10,5,6,3,4,2,1/CRV:16.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s8;s9;s1s6;s6;s8s12;s7;s5;s10s14;s9;s2s10;s5;s17s18;s15;s3s11s21;s10;s2s4;s24;s25;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4240269 0.1000529 0.0933853 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= 301 302 302 303 304 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 20698 LenP2D= 63928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.78D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 308 309 309 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1156.29331858733 -1156.50108686587 -0.207768278531 -1156.71307103558 -0.211984169719 -1155.21516641314 1.497904622448 -1156.70816722739 -1.493000814254 -1156.88202722041 -0.173859993021 -1156.88331019523 -0.001282974824 -1156.88358686684 -0.000276671606 -1156.88364717930 -0.000060312461 -1156.88365725319 -0.000010073885 -1156.88436846546 -0.000711212271 -1156.88437828960 -0.000009824138 -1156.88437660361 0.000001685985 -1156.88437857082 -0.000001967211 -1156.88437862792 -0.000000057095 -1156.88437862943 -0.000000001513 -1156.88437862970 -0.000000000273 -1156.88437862984 -0.000000000133 -1156.88437862993 -0.000000000094 -1156.88437863 19 1.152229668571e+03 -7.826625105193e+03 2.952151669477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85706934e+00 7.90984213e-01 7.71736741e-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 8 8 8 8 6 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 0.026005307 -0.003962227 0.031605734 -0.009285506 0.013021870 0.004518845 0.052898003 -0.009682922 -0.058924171 0.020684222 -0.058810453 -0.030043128 0.005937009 -0.001986160 -0.002964754 -0.010588700 0.004061958 -0.004895824 0.000903428 -0.000849170 0.001807072 -0.000131674 0.001062258 -0.007096182 -0.002407729 -0.000973912 0.004854374 -0.000082865 -0.002336722 -0.017035948 -0.007721996 -0.001658929 -0.018351736 0.006015048 0.008399218 0.002569879 -0.003237849 0.005740522 0.001942521 0.000841987 -0.006359881 0.000224632 0.001403917 -0.004472163 0.009256928 -0.005601946 -0.009384442 0.002118627 0.005250871 0.006277537 -0.000713841 0.002050421 0.003997049 0.002278044 -0.000294969 0.002890469 0.004443231 -0.002293998 0.008076208 -0.004633198 -0.002622904 -0.015289274 0.000067437 -0.044950293 0.013280067 0.045721398 0.000957981 0.005432909 0.003029014 -0.021647184 0.046967762 0.028775537 -0.006016194 0.003434701 0.009484780 -0.007842304 -0.009235909 -0.001712931 -0.002578780 0.002931367 0.003214943 0.001057096 0.001790634 -0.007452490 -0.002068482 -0.001029756 0.004543323 -0.002030179 0.002129197 -0.002363571 0.000767338 -0.002698065 -0.001248905 -0.001900760 -0.001471989 -0.000855442 -0.000258707 0.000207034 0.000738449 0.000093083 -0.002275180 -0.001725172 0.000306199 0.000010346 -0.000964200 -0.001125771 0.000387011 -0.000315793 0.000383888 0.001673266 0.000120253 -0.002821792 0.001138474 -0.002183339 0.001345501 0.002411406 -0.002448166 0.002677617 0.001033511 0.000520923 0.001355774 0.002162985 -0.001160211 0.000364648 -0.000146031 0.002879622 0.004358949 -0.000353251 0.000289863 -0.002115742 -0.005423287 0.001383024 0.004537349 -0.000217251 0.000704311 -0.001725710 0.003114323 0.003164202 0.000382048 -0.002686833 -0.000900125 0.000303092 0.000220043 -0.002298620 0.001636465 0.002114343 0.000388448 0.000652839 0.004291545 -0.000965010 -0.002912774 -0.004748632 0.001527983 0.001710561 -0.001149799 0.003284150 -0.002009279 0.004285675 0.001849596 -0.000082013 -0.001270173 -0.002736360 0.004547597 -0.005017636 -0.002587333 0.001749586 -0.002178587 -0.000019701 -0.004201823 0.000117063 0.003135780 -0.000619901 0.003007882 -0.003846776 0.058924171 0.011658407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1156.90511974395 -1156.90513902887 -0.000019284924 -1156.90513906155 -0.000000032677 -1156.90513913367 -0.000000072117 -1156.90513920217 -0.000000068500 -1156.90513920666 -0.000000004493 -1156.90513920690 -0.000000000236 -1156.90513920682 0.000000000072 -1156.90513921 8 1.151101841645e+03 -7.763318167326e+03 2.921163833851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 939524096 MDV= 939308555 LenX= 939308555 LenY= 939203138 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801723 -18.783786 -18.761140 -18.760657 -10.027466 -9.994504 -9.968776 -9.959225 -9.955455 -9.928483 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0.098869 0.101485 0.107982 0.112890 0.118683 0.119067 0.122989 0.125381 0.127050 0.127714 0.132270 0.135504 0.139915 0.143025 0.148979 0.150924 0.153240 0.161820 0.164075 0.165151 0.166117 0.170435 0.171988 0.174008 0.181416 0.185054 0.186547 0.189007 0.190358 0.191822 0.193902 0.196774 0.202234 0.204954 0.209090 0.214216 0.220390 0.222143 0.223988 0.228710 0.233008 0.237211 0.242107 0.245887 0.255872 0.259316 0.264690 0.268818 0.272414 0.278920 0.280532 0.287663 0.291060 0.292999 0.302148 0.303865 0.309678 0.315292 0.320961 0.327570 0.331687 0.339665 0.345081 0.349832 0.352324 0.355232 0.363556 0.368506 0.372193 0.377108 0.381968 0.385117 0.395942 0.399099 0.402240 0.409532 0.417684 0.428183 0.433139 0.437097 0.444428 0.448155 0.453393 0.455493 0.464007 0.468071 0.477852 0.481282 0.484774 0.494553 0.497526 0.506344 0.513945 0.520270 0.525753 0.540609 0.547635 0.551194 0.563023 0.572715 0.578062 0.596782 0.602342 0.604859 0.609809 0.619923 0.633143 0.636800 0.648833 0.666287 0.676902 0.702875 0.727428 0.737470 0.744952 0.754450 0.764726 0.792548 0.803205 0.815089 0.820807 0.832818 0.843240 0.857876 0.868673 0.877736 0.882214 0.891629 0.899085 0.908068 0.921968 0.922786 0.937515 0.945811 0.955096 0.971432 0.973883 0.981080 0.990737 1.005989 1.009600 1.015677 1.022296 1.044917 1.063232 1.069798 1.070449 1.077759 1.086069 1.090958 1.093836 1.104853 1.109501 1.118977 1.125965 1.135258 1.146109 1.154622 1.160886 1.170870 1.178355 1.188655 1.194584 1.217641 1.237338 1.242930 1.254423 1.262058 1.267086 1.304098 1.308888 1.322092 1.342619 1.352823 1.367624 1.382554 1.402419 1.466554 1.468153 1.517929 1.537776 1.607159 1.648763 1.687686 1.700559 1.755452 1.824577 22.371558 22.392546 22.454848 22.524006 22.566957 22.583934 22.597962 22.602552 22.612964 22.623004 22.637582 22.640696 22.645247 22.669642 22.675682 22.685765 22.695243 22.702142 22.715874 22.746000 22.764186 22.767475 41.536728 41.545257 41.554390 41.562525 29.115141 29.117006 29.116984 29.116952 15.957536 15.956357 15.955952 15.954520 15.958199 15.958109 15.956443 15.957903 15.957776 15.955376 15.956916 15.955718 15.956347 15.957005 15.956461 15.957135 15.957360 15.956739 15.956717 15.955500 15.957653 15.955714 2.484846 2.279554 2.642524 2.800027 1.311613 1.402189 1.389477 1.416089 1.427791 1.495306 1.514027 1.473833 1.801806 1.544370 1.373623 1.452359 1.489442 1.417656 1.342931 1.437902 1.631859 1.470243 1.489012 1.311739 1.303420 1.319800 1.279055 1.270881 1.115436 1.130468 1.382947 1.215758 1.038916 1.155765 1.681198 1.347831 1.372172 1.242429 1.472005 1.251862 1.132363 1.590684 1.279407 1.429167 1.395214 1.364991 1.174102 1.252381 1.156867 1.319954 1.351387 1.414984 1.364853 1.362288 1.410120 1.391493 1.466165 1.217283 1.460277 1.266782 1.559134 1.546393 1.396517 1.495203 1.309473 1.562050 1.869099 1.545759 2.010577 2.290448 2.322687 2.349140 2.170009 2.237900 2.057748 1.883130 1.729179 1.211968 1.223389 1.218032 1.398594 1.214468 1.173398 1.190332 1.177648 1.218449 1.265109 1.195699 1.283165 1.260425 1.268648 1.159610 1.249539 1.258947 1.431546 1.335247 1.403626 1.196321 1.283368 1.454918 1.359203 1.488842 1.241615 1.215234 1.214879 1.285297 1.102710 1.266290 1.289730 1.396166 1.302432 1.386754 1.371196 1.376087 1.184665 1.291544 1.471019 1.534170 1.378614 1.543658 1.411120 1.457240 1.595249 1.574477 1.430244 1.561808 1.506616 1.465896 1.502846 1.720871 1.571274 1.423400 1.421369 1.479133 1.574750 1.740451 1.602339 1.631557 1.698993 1.883519 1.513802 1.601814 1.639320 1.519904 1.562184 1.743688 1.802718 1.837398 1.972269 1.992684 1.849020 2.204436 1.892683 2.265397 2.407336 1.969583 2.410977 2.258597 1.965840 2.165005 2.108139 2.350449 2.067879 2.405316 2.367908 2.296355 2.363425 2.034299 2.143981 2.056607 2.248642 2.231277 2.073595 2.208905 2.214424 2.312783 2.301959 2.774920 2.327484 2.045445 2.046510 2.103527 2.065818 2.051284 1.888395 1.917054 2.036738 2.113388 2.139286 1.870086 2.068938 2.075907 2.077007 2.181840 2.422924 2.141096 2.291757 2.286216 2.116195 2.327525 2.255213 2.260794 2.550325 2.291154 2.308883 2.357681 2.290168 2.551431 2.647026 2.540467 2.837489 2.630276 2.967034 2.883862 2.906862 2.918579 2.943058 2.894658 2.996041 2.964508 2.912996 2.777614 2.922395 2.981320 2.958750 2.985992 2.911841 2.975627 2.800749 2.851359 2.711240 2.747628 2.799930 2.922486 2.802581 2.739559 2.679662 2.741600 2.729363 2.767876 2.908316 2.725884 2.741609 2.708040 2.793792 2.827268 2.730702 2.840067 2.813843 2.819939 2.777094 2.828421 2.764270 2.878703 2.841354 2.976891 2.854964 3.089682 2.877525 2.981306 2.910964 2.998169 3.057295 3.186035 3.099624 3.210986 3.464380 3.461993 5.132345 5.101292 5.076213 5.206853 57.422569 57.406581 57.419133 57.410903 57.403947 57.413254 57.408275 57.408743 57.406374 57.400641 57.397545 57.399779 57.379978 57.399550 57.387223 57.389649 57.384009 57.375115 57.388236 57.402436 57.395493 57.402026 105.846685 105.842964 105.840596 105.840831 1.151101841645D+03 PT40437.900S 2017-12-16T11:01:20.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13263 0.85894 0.97010 0.97332 1.02372 1.35173 0.97334 0.28378 0.46707 0.24357 1.13236 0.85925 0.94801 0.90122 1.09609 1.13378 1.21118 0.29618 0.27516 0.41827 1.13246 0.85919 0.97689 0.83665 1.05081 1.31662 1.03302 0.28091 0.41887 0.25965 1.13243 0.85923 0.97145 0.83698 1.19389 1.16349 1.06063 0.35925 0.29848 0.33471 1.17432 0.81375 0.71708 0.57328 0.86560 0.85881 0.86785 -0.04131 -0.08002 -0.08761 1.17441 0.81372 0.75748 0.49435 0.76323 0.93407 0.84667 -0.14091 -0.02556 -0.00677 1.17433 0.81393 0.71631 0.60625 0.85901 0.86540 0.89025 0.00034 0.04692 0.16225 1.17429 0.81390 0.71642 0.60808 0.87186 0.86022 0.89618 0.03861 0.04750 0.07819 1.17433 0.81389 0.71515 0.63157 0.87503 0.85700 0.88570 0.07219 0.04045 0.10954 1.17434 0.81385 0.72238 0.50188 0.85062 0.88031 0.85698 -0.04994 -0.02440 -0.15549 1.17435 0.81388 0.75720 0.64136 0.88013 0.94423 0.77568 0.10741 0.19290 0.04895 1.17422 0.81409 0.71872 0.68849 0.89695 0.87412 0.91930 0.15263 0.12769 0.22756 1.17425 0.81414 0.71980 0.65590 0.86626 0.90574 0.90095 0.07755 0.20071 0.19432 1.17424 0.81408 0.71647 0.66833 0.87074 0.89396 0.90923 0.08695 0.19647 0.19878 1.17424 0.81412 0.71608 0.68651 0.92145 0.88383 0.87030 0.19205 0.15181 0.09396 1.17426 0.81407 0.71872 0.66913 0.88129 0.88647 0.90440 0.12424 0.14034 0.23925 1.17425 0.81416 0.72024 0.64535 0.85799 0.89522 0.92038 0.09274 0.16071 0.28611 1.17447 0.81386 0.74243 0.61270 0.74406 0.91607 0.88237 0.01519 0.07895 0.17574 1.17418 0.81418 0.72081 0.73399 0.93341 0.92974 0.86992 0.27276 0.24242 0.15517 1.17426 0.81415 0.72155 0.63685 0.89131 0.85249 0.93013 0.14144 0.09822 0.22475 1.17421 0.81412 0.72345 0.65413 0.90570 0.90452 0.89025 0.20516 0.19448 0.11904 1.17459 0.81384 0.79982 0.31137 0.79166 0.90996 0.78321 0.09605 0.04935 0.08215 1.17418 0.81420 0.72092 0.73494 0.93001 0.93049 0.87408 0.22721 0.27176 0.15400 1.17457 0.81390 0.80999 0.21467 0.87689 0.80684 0.79087 0.05458 0.07557 0.12029 1.17421 0.81423 0.72505 0.64513 0.85803 0.93805 0.89976 0.09516 0.18205 0.16415 1.17421 0.81440 0.72545 0.67692 0.89167 0.91753 0.91502 0.17205 0.20283 0.19808 0.51511 0.25256 0.51563 0.25875 0.51355 0.26117 0.51401 0.24363 0.51193 0.26203 0.51212 0.25762 0.51624 0.25873 0.51466 0.26371 0.51742 0.25373 0.51692 0.27112 0.51496 0.27060 0.50878 0.25439 0.51572 0.27586 0.51198 0.23759 0.51836 0.26034 0.51735 0.25416 0.51574 0.21231 0.51540 0.25818 0.51192 0.23738 0.51756 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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0.223635 0.210071 0.205649 0.236647 0.214551 0.215918 0.216125 0.232058 0.270533 0.221563 0.244293 0.219416 0.240455 0.221662 0.249629 0.251633 0.230836 0.220198 0.231217 0.238136 0.242655 0.227180 0.214855 0.230729 0.00000 -1.53012371e+00 7.77776765e-01 1.43464284e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8892 1.9769 3.6465 5.6860 -177.1380 -152.2816 -167.8446 0.3857 5.0565 -9.2582 -11.3833 13.4732 -2.0899 0.3857 5.0565 -9.2582 -215.6790 18.4941 34.4881 36.6622 18.8196 70.8250 -26.0753 30.3305 7.7178 -3.3639 -12168.7159 -2229.2562 -1487.8005 27.2481 124.8822 -160.0078 -109.0434 220.5287 -167.4869 -2355.1468 -2504.8012 -621.4538 -236.6351 -3.9995 17.6287 0 -1156.9051392 7.295E-9 9.648E-6 -8.4631948,10.0169678,-1.553773,0.2867477,3.7594062,-6.8832258 C01 [X(C22H32O4)] -1.5301237 0.7777768 1.4346428 @ -0.000019300 0.000000333 -0.000022249 -0.000004719 -0.000004395 0.000015820 0.000009610 -0.000011463 -0.000013802 0.000008715 -0.000011645 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-0.000005781 -0.000003676 0.000000830 -0.000000613 -0.000001611 0.000002838 -0.000002106 -0.000006877 -0.000000304 -0.000006958 -0.000003438 -0.000002238 0.000004241 0.000000819 -0.000000072 0.000004846 0.000005949 0.000000005 -0.000001463 0.000007839 -0.000002133 -0.000003212 0.000004546 0.000002205 -0.000002952 0.000004112 -0.000001910 0.000001380 0.000007016 0.000000844 -0.000001962 -0.000007909 0.000001325 0.000000267 -0.000007112 0.000001945 -0.000001625 0.000002296 -0.000002361 0.000003670 0.000002370 -0.000001939 0.000002362 0.000002200 -0.000000589 0.000003294 -0.000003213 0.000003169 0.000006578 -0.000009470 0.000006463 -0.000003177 -0.000008656 -0.000001842 -0.000004503 0.000009739 -0.000003900 -0.000003528 0.000009573 -0.000004735 0.000007976 -0.000001826 0.000003639 0.000007781 -0.000006368 -0.000004791 0.000007599 -0.000004391 0.000002973 0.000021098 0.000019454 0.000002931 0.000011321 0.000024098 -0.000004927 0.000007274 0.000000320 -0.000005571 0.000020468 0.000001957 0.000010011 -0.000004905 0.000003343 328.2329999999998 AuxInfo=1/0/N:26,23,19,25,17,20,13,14,21,16,15,12,8,9,7,22,18,24,11,10,5,6,3,4,2,1/CRV:16.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s8;s9;s1s6;s6;s8s12;s7;s5;s10s14;s9;s2s10;s5;s17s18;s15;s3s11s21;s10;s2s4;s24;s25;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000236326 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:26,23,19,25,17,20,13,14,21,16,15,12,8,9,7,22,18,24,11,10,5,6,3,4,2,1/CRV:16.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s8;s9;s1s6;s6;s8s12;s7;s5;s10s14;s9;s2s10;s5;s17s18;s15;s3s11s21;s10;s2s4;s24;s25;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19970.inp" -scrdir="/scratch/" chk=000236326-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236326 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 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000532 0.000116 0.090280 0.022738 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.917732e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2534.1473241206 324 752 324 98 98 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 58 58 58 1.00e+00 60 F C22H32O4 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 0 328.2329999999998 AuxInfo=1/0/N:26,23,19,25,17,20,13,14,21,16,15,12,8,9,7,22,18,24,11,10,5,6,3,4,2,1/CRV:16.3,18.3,23.1,24.1/rA:58OOO1O1CCCCCCCCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s8;s9;s1s6;s6;s8s12;s7;s5;s10s14;s9;s2s10;s5;s17s18;s15;s3s11s21;s10;s2s4;s24;s25;s7;s8;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4240269 0.1000529 0.0933853 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= 121920 LenC2= 20698 LenP2D= 63928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.78D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 58 MxSgA2= 58. 1 Closed 1 0 1 -1156.32384365540 -1156.51711774149 -0.193274086084 -1156.64169734150 -0.124579600006 -1155.64632411284 0.995373228659 -1156.81304897072 -1.166724857882 -1156.88049516792 -0.067446197207 -1156.90355770017 -0.023062532246 -1156.90442127963 -0.000863579460 -1156.90448684206 -0.000065562431 -1156.90450408319 -0.000017241128 -1156.90505925039 -0.000555167204 -1156.90506820058 -0.000008950185 -1156.90506432738 0.000003873195 -1156.90506865252 -0.000004325134 -1156.90506880648 -0.000000153966 -1156.90506880737 -0.000000000886 -1156.90506880785 -0.000000000482 -1156.90506880795 -0.000000000099 -1156.90506880800 -0.000000000045 -1156.90506881 19 1.151102306034e+03 -7.763318427541e+03 2.921163728578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 939524096 MDV= 939308011 LenX= 939308011 LenY= 939202594 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523188 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= 740000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 2.47D+02 4.10D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 7.76D+01 1.90D+00. 174 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 1.39D-01 2.25D-02. 174 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 7.64D-05 7.68D-04. 87 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 7.22D-09 7.50D-06. 5 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 5.81D-13 3.86D-08. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.10D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 791 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.894 1.800 225.473 -9.801 3.334 204.189 382.902 -2.162 394.175 -19.854 39.914 397.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13992.700S 2017-12-16T11:59:58.000+01:00 -18.80173 -18.78379 -18.76114 -18.76066 -10.02747 -9.99450 -9.96877 -9.95922 -9.95546 -9.92849 -9.91707 -9.91522 -9.91212 -9.91061 -9.90891 -9.90846 -9.90585 -9.90496 -9.90163 -9.90097 -9.89992 -9.89779 -9.89385 -9.89126 -9.89036 -9.88585 -1.00363 -0.97446 -0.95283 -0.92920 -0.79718 -0.77165 -0.73411 -0.72036 -0.71325 -0.69319 -0.68505 -0.65893 -0.64096 -0.63734 -0.61812 -0.60875 -0.58898 -0.58786 -0.56229 -0.54250 -0.53025 -0.51674 -0.50932 -0.49243 -0.48128 -0.46159 -0.45100 -0.44447 -0.43739 -0.43103 -0.42328 -0.42237 -0.41809 -0.40658 -0.40158 -0.39619 -0.38804 -0.38656 -0.38466 -0.37815 -0.37234 -0.36337 -0.35971 -0.35439 -0.35265 -0.34989 -0.34696 -0.34343 -0.33722 -0.33118 -0.32803 -0.32424 -0.32146 -0.31986 -0.31545 -0.31459 -0.31108 -0.30682 -0.30272 -0.29648 -0.29480 -0.28610 -0.28201 -0.27767 -0.27476 -0.26680 -0.26228 -0.25435 -0.24035 -0.22802 -0.22650 -0.20153 -0.08726 -0.04545 0.03546 0.04707 0.05192 0.06077 0.06392 0.07196 0.07990 0.08536 0.09037 0.09506 0.09779 0.09887 0.10149 0.10799 0.11290 0.11869 0.11907 0.12299 0.12538 0.12705 0.12771 0.13227 0.13551 0.13991 0.14302 0.14898 0.15092 0.15325 0.16182 0.16408 0.16516 0.16612 0.17044 0.17198 0.17400 0.18141 0.18505 0.18655 0.18901 0.19036 0.19182 0.19391 0.19678 0.20224 0.20495 0.20908 0.21422 0.22039 0.22215 0.22399 0.22872 0.23301 0.23721 0.24211 0.24588 0.25587 0.25931 0.26469 0.26883 0.27242 0.27892 0.28054 0.28766 0.29106 0.29301 0.30216 0.30386 0.30968 0.31528 0.32096 0.32758 0.33169 0.33967 0.34508 0.34983 0.35231 0.35523 0.36354 0.36849 0.37219 0.37712 0.38195 0.38512 0.39593 0.39909 0.40224 0.40953 0.41768 0.42818 0.43314 0.43710 0.44443 0.44815 0.45339 0.45550 0.46401 0.46807 0.47785 0.48127 0.48478 0.49457 0.49754 0.50635 0.51394 0.52025 0.52576 0.54061 0.54764 0.55120 0.56303 0.57271 0.57808 0.59682 0.60237 0.60487 0.60983 0.61996 0.63314 0.63680 0.64883 0.66630 0.67690 0.70290 0.72742 0.73750 0.74497 0.75446 0.76473 0.79255 0.80322 0.81507 0.82080 0.83287 0.84327 0.85790 0.86871 0.87775 0.88223 0.89163 0.89908 0.90808 0.92199 0.92279 0.93754 0.94582 0.95509 0.97142 0.97389 0.98108 0.99074 1.00599 1.00961 1.01568 1.02229 1.04493 1.06324 1.06979 1.07045 1.07777 1.08608 1.09095 1.09385 1.10486 1.10951 1.11898 1.12596 1.13527 1.14611 1.15463 1.16089 1.17086 1.17837 1.18865 1.19459 1.21763 1.23734 1.24293 1.25443 1.26206 1.26709 1.30409 1.30887 1.32209 1.34263 1.35281 1.36761 1.38254 1.40241 1.46655 1.46815 1.51793 1.53779 1.60716 1.64875 1.68765 1.70055 1.75545 1.82458 22.37156 22.39254 22.45485 22.52401 22.56696 22.58394 22.59796 22.60255 22.61297 22.62301 22.63758 22.64070 22.64525 22.66964 22.67569 22.68577 22.69524 22.70215 22.71588 22.74601 22.76419 22.76748 41.53672 41.54526 41.55438 41.56252 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 O O O O C 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 -0.291674 -0.283320 -0.208343 -0.249419 0.302797 0.372290 -0.108017 -0.148457 -0.132227 0.396024 -0.324075 -0.575727 -0.488881 -0.531507 -0.476196 -0.514253 -0.547881 -0.132597 -0.823573 -0.484272 -0.564351 0.191177 -0.810070 0.269308 -0.493633 -0.659953 0.214981 0.231174 0.215273 0.244984 0.226797 0.230699 0.225883 0.217541 0.223609 0.210022 0.205628 0.236615 0.214591 0.215960 0.216119 0.232060 0.270573 0.221568 0.244328 0.219391 0.240493 0.221698 0.249624 0.251639 0.230768 0.220128 0.231186 0.238151 0.242660 0.227152 0.214841 0.230695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.291674 -0.283320 -0.208343 -0.249419 0.302797 0.372290 0.106965 0.082717 0.083046 0.396024 -0.079091 -0.118231 -0.045457 -0.097876 -0.033953 -0.083702 -0.099702 0.137976 -0.138286 -0.022081 -0.063088 0.191177 -0.127988 0.269308 -0.012822 0.012735 0.00000 -1.52136419e+00 1.12412812e+00 1.19419008e+00 2.74893784e+02 1.80035268e+00 2.25472930e+02 -9.80149779e+00 3.33421125e+00 2.04189389e+02 -11.7473 -9.3225 -5.6649 0.0003 0.0009 0.0010 3.3249 22.3308 26.2750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9306 22.1871 26.2044 35.4400 46.9136 52.9795 78.3406 115.4566 126.0963 144.0993 155.4337 163.8876 184.7343 191.8510 207.0499 214.4468 233.1897 249.2290 260.1933 266.0408 276.1927 288.2724 298.2922 315.4889 331.8136 337.1346 361.1395 365.2111 388.9240 407.8565 422.7548 426.5301 453.2074 475.8873 493.1287 505.7865 524.9040 533.2554 542.2897 569.4018 589.2939 604.2402 628.2928 633.0009 653.4314 664.6230 718.3794 757.1693 762.1629 791.5322 803.5256 812.8031 819.6697 826.3762 834.8545 847.6463 858.2091 895.4444 908.1946 917.0992 924.0289 947.4032 959.2419 965.9719 981.2924 990.9202 999.4171 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