Gaussian 09 GINC-KIMIK2035 CBGUSER 000027104 EM64L-G09RevD.01 30-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 350.3278999999998 0 1 AuxInfo=1/0/N:16,27,26,14,15,22,25,24,23,20,6,7,8,12,13,10,9,18,21,11,4,5,19,17,3,2,1/E:(4,5)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,19.3,23.3,24.3/rA:60SONCCCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s3s8;s9;s3;s3;s12;s13;s14s15;s11;s1s11;s17;s17;s19;s20;s19;s21s22;s21;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s1;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3922.inp" -scrdir="/scratch/" chk=000027104.chk nprocshared=4 mem=7GB #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 000027104 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 32 16 14 12 12 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 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 18 54 4 5 10 12 13 6 8 28 7 9 29 7 30 31 32 33 10 34 35 11 36 37 38 39 17 18 40 14 41 42 15 43 44 16 45 46 16 47 48 49 50 19 20 51 52 21 23 22 53 24 25 24 55 26 56 57 27 58 27 59 60 1.8218 1.3409 1.4383 1.4384 1.4626 1.4696 1.4697 1.5196 1.5164 1.0971 1.5197 1.5165 1.0972 1.5088 1.0968 1.0936 1.0969 1.0936 1.5266 1.0967 1.0939 1.5502 1.0972 1.0982 1.0937 1.0971 1.5224 1.5438 1.0897 1.5294 1.0978 1.0968 1.5295 1.0927 1.0975 1.5245 1.0958 1.0974 1.5243 1.096 1.0976 1.097 1.0955 1.3916 1.384 1.0948 1.0958 1.4153 1.4044 1.3917 1.0854 1.4044 1.4045 1.3953 1.0861 1.3952 1.0825 1.088 1.3951 1.088 1.3919 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 10 10 12 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 30 5 5 5 6 6 32 4 4 4 10 10 34 5 5 5 11 11 36 3 3 3 8 8 38 9 9 9 17 17 18 3 3 3 14 14 41 3 3 3 15 15 43 12 12 12 16 16 45 13 13 13 16 16 47 14 14 14 15 15 49 11 11 19 1 1 1 11 11 51 17 17 21 17 17 22 19 19 24 20 20 24 19 19 26 21 21 22 21 21 27 23 23 27 25 25 26 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 54 5 12 13 13 6 8 28 8 28 28 7 9 29 9 29 29 7 30 31 30 31 31 6 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 8 38 39 38 39 39 17 18 40 18 40 40 14 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 16 47 48 47 48 48 15 49 50 49 50 50 19 20 20 11 51 52 51 52 52 21 23 23 22 53 53 24 25 25 24 55 55 26 56 56 22 57 57 27 58 58 27 59 59 26 60 60 96.9563 108.4538 110.4746 110.4845 111.1841 106.4043 109.8141 106.9027 113.4903 109.7478 110.2117 106.424 109.8043 107.0037 113.4852 109.5862 110.2729 101.5147 111.2658 112.8231 109.5719 113.3847 108.1937 101.5189 111.1219 112.8481 109.6297 113.4118 108.2184 111.3526 109.9196 105.9804 110.4776 110.9396 108.0266 113.6128 109.7034 108.2838 110.124 108.5357 106.2967 110.3105 110.5603 109.6173 110.4376 108.4893 107.3521 111.613 109.6597 104.4521 112.469 113.2484 104.8984 111.1491 110.8711 109.8314 109.5291 108.0868 107.2546 111.1562 112.2624 111.1084 104.5722 109.764 107.7258 111.3361 109.7369 109.56 109.7025 109.4515 106.9518 111.3213 109.7859 109.6316 109.627 109.4213 106.9522 110.4572 109.4777 110.1085 109.4739 110.1197 107.1394 121.1508 116.3963 122.4529 112.7177 108.2269 106.9325 112.1137 109.6538 106.9036 118.4059 122.3182 119.276 119.1403 122.4391 118.4205 119.28 119.277 121.443 120.0379 120.0308 119.9313 120.6763 124.3817 114.9419 120.683 120.5277 118.7892 120.6824 120.5314 118.7861 120.0497 120.0214 119.9289 120.0386 119.9428 120.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 54 54 5 5 5 4 4 4 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 2 2 2 8 8 8 28 28 28 2 2 2 6 6 6 28 28 28 2 2 2 9 9 9 29 29 29 2 2 2 7 7 7 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 9 9 18 18 40 40 9 9 9 17 17 17 40 40 40 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 13 13 13 47 47 47 48 48 48 11 11 20 20 11 11 19 19 17 17 23 23 17 17 21 21 17 17 53 53 19 19 25 25 19 19 24 24 20 20 55 55 19 19 56 56 21 21 58 58 23 23 59 59 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 18 18 18 4 4 4 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 11 51 52 6 8 28 7 9 29 8 38 39 8 38 39 14 41 42 14 41 42 15 43 44 15 43 44 7 30 31 7 30 31 7 30 31 10 34 35 10 34 35 10 34 35 6 32 33 6 32 33 6 32 33 11 36 37 11 36 37 11 36 37 5 32 33 5 32 33 5 32 33 3 38 39 3 38 39 3 38 39 17 18 40 17 18 40 17 18 40 19 20 19 20 19 20 1 51 52 1 51 52 1 51 52 16 45 46 16 45 46 16 45 46 16 47 48 16 47 48 16 47 48 15 49 50 15 49 50 15 49 50 14 49 50 14 49 50 14 49 50 21 23 21 23 22 53 22 53 24 25 24 25 26 56 26 56 24 55 24 55 22 57 22 57 27 58 27 58 21 57 21 57 27 59 27 59 26 60 26 60 25 60 25 60 68.4881 -56.0905 -170.9407 -12.7491 -135.9604 104.482 -12.4992 -135.7108 104.6044 175.141 -62.4137 55.7407 -61.4058 61.0395 179.1939 -178.0043 59.9159 -58.4414 58.9485 -63.1313 178.5114 177.9947 61.2552 -59.4537 -58.9638 -175.7033 63.5878 32.6744 -83.8217 154.3557 153.5537 37.0576 -84.765 -82.648 160.856 39.0334 -59.4285 177.8063 61.3088 -178.369 58.8658 -57.6317 58.0858 -64.6794 178.8231 32.5217 -83.9827 154.2505 153.3992 36.8948 -84.872 -82.8495 160.6462 38.8794 -65.1523 58.5858 174.1952 175.8923 -60.3696 55.2398 52.5162 176.2543 -68.1363 -38.654 78.9359 -159.9905 79.0737 -163.3364 -42.2627 -159.9441 -42.3543 78.7194 -179.1275 58.3551 -59.0453 -56.6832 -179.2006 63.399 63.0913 -59.4261 -176.8265 63.5191 -171.1656 -59.202 -59.9898 65.3255 177.2891 -175.9702 -50.655 61.3086 -117.2672 62.7491 118.9904 -60.9933 0.2731 -179.7106 174.207 -63.3722 55.2078 -60.9714 61.4494 -179.9706 62.5354 -175.0438 -56.4638 -55.799 -177.4454 65.4118 67.0568 -54.5895 -171.7323 -176.3967 61.9569 -55.1859 55.818 177.3927 -65.3935 177.1727 -61.2526 55.9612 -67.5069 54.0678 171.2817 52.3201 -68.3004 174.1597 173.9865 53.3659 -64.1739 -68.9541 170.4253 52.8855 -52.3227 68.3001 -174.1556 -173.9899 -53.367 64.1772 69.0115 -170.3657 -52.8214 179.9968 0.0059 -0.0205 179.9886 -179.9805 0.0054 0.036 -179.9781 -0.0009 -179.992 179.9903 -0.0009 -179.9938 0.1452 0.0154 -179.8456 -0.0298 179.9155 179.9838 -0.071 0.0061 -179.8634 179.9971 0.1276 -0.0166 179.853 179.9924 -0.138 0.0093 179.8811 -179.936 -0.0642 -0.0125 -179.9335 179.8609 -0.06 0.0197 179.9112 -179.8521 0.0393 -0.0051 -179.8965 179.916 0.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 27028 NPrTT= 134051 LenC2= 23664 LenP2D= 72004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.22D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00181 0.00310 0.00330 0.00361 0.00450 0.00533 0.00647 0.00653 0.00690 0.00837 0.01032 0.01215 0.01720 0.01906 0.01993 0.02019 0.02056 0.02079 0.02097 0.02119 0.02151 0.02164 0.02170 0.02176 0.02189 0.02224 0.02270 0.02300 0.02321 0.03013 0.03202 0.03263 0.03706 0.03816 0.03932 0.04069 0.04256 0.04333 0.04415 0.04471 0.04547 0.04688 0.04833 0.04877 0.04975 0.04984 0.05094 0.05157 0.05333 0.05400 0.05613 0.05641 0.05708 0.05935 0.05946 0.06140 0.06310 0.06764 0.06834 0.06999 0.07675 0.07904 0.07923 0.08018 0.08034 0.08299 0.08379 0.08601 0.08724 0.08935 0.09276 0.09361 0.09501 0.09929 0.11896 0.12001 0.12335 0.12381 0.12621 0.13182 0.13970 0.14776 0.14992 0.15184 0.15930 0.15964 0.15996 0.16000 0.16000 0.16003 0.16027 0.16418 0.16996 0.17892 0.18763 0.19375 0.19790 0.20435 0.21063 0.21909 0.21996 0.22015 0.22342 0.22892 0.23610 0.24021 0.24116 0.24546 0.24981 0.26170 0.26797 0.27631 0.27999 0.28202 0.29070 0.29234 0.29515 0.29678 0.29883 0.30100 0.30378 0.30448 0.31043 0.31792 0.33338 0.33833 0.33891 0.33924 0.33946 0.33967 0.33987 0.33993 0.34019 0.34027 0.34035 0.34044 0.34063 0.34121 0.34123 0.34149 0.34193 0.34249 0.34318 0.34396 0.34416 0.34426 0.34452 0.34510 0.34754 0.35021 0.35045 0.35066 0.35216 0.35251 0.35273 0.35301 0.35365 0.35765 0.36508 0.37740 0.38472 0.39301 0.41882 0.42876 0.43899 0.44478 0.45737 0.45914 0.46340 0.46965 0.47384 0.47899 0.52281 RFO step: Lambda=-1.74882740D-08. 1 2 3 0.00153566 0.00000123 0.00000000 0.00000178 0.00000173 0.00000173 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 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 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 3.58422 2.61914 2.83132 2.80546 2.81267 2.81090 2.81122 2.92795 2.90192 2.09954 2.92011 2.90240 2.10633 2.92613 2.09166 2.08489 2.09168 2.08591 2.91409 2.09489 2.09126 2.95345 2.09051 2.09823 2.11132 2.09511 2.90355 2.93178 2.08748 2.91396 2.12389 2.09135 2.91459 2.08727 2.12193 2.92105 2.09281 2.09273 2.92065 2.09296 2.09283 2.09797 2.09149 2.73618 2.65145 2.08491 2.08608 2.74938 2.71598 2.69392 2.07313 2.70635 2.71213 2.63497 2.07037 2.63916 2.06601 2.07231 2.63541 2.07288 2.70267 2.07060 2.07040 1.67064 1.91137 1.93821 1.96024 1.92996 1.84307 1.90910 1.85345 2.00528 1.92960 1.91595 1.83004 1.91222 1.88873 2.00849 1.91266 1.90738 1.80799 1.91847 1.95563 1.92587 1.96981 1.88567 1.79026 1.91662 1.96356 1.92900 1.97059 1.89250 1.95789 1.90999 1.88379 1.90001 1.93423 1.87609 1.99423 1.89644 1.87185 1.93054 1.89351 1.87267 1.97433 1.95342 1.87279 1.90218 1.89071 1.86609 1.96904 1.90779 1.86659 1.94036 1.91891 1.85633 1.94387 1.93647 1.88783 1.90302 1.91982 1.87145 1.94256 1.89962 1.92963 1.91318 1.90771 1.86966 1.93177 1.90989 1.89750 1.93280 1.91098 1.87983 1.93388 1.90801 1.89930 1.93159 1.91091 1.87905 1.91672 1.90670 1.93172 1.90701 1.93220 1.86864 2.14568 2.06607 2.07132 1.98999 1.88738 1.80553 1.94995 1.92988 1.89371 2.07749 2.15508 2.05061 2.13308 2.08478 2.06521 2.09169 2.08847 2.10301 2.09408 2.08712 2.10197 2.12227 2.09023 2.07065 2.09837 2.07705 2.10774 2.11368 2.06760 2.10188 2.10394 2.09166 2.08758 2.08733 2.10323 2.09261 1.03826 -1.14196 3.13512 -0.05600 -2.22304 1.99362 -0.34544 -2.51014 1.69482 2.85159 -1.27463 0.76737 -1.26028 0.89669 2.93868 -3.06127 1.09852 -0.94956 1.03355 -1.08985 -3.13793 3.07594 0.96555 -1.08352 -1.03137 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0.00013 0.00011 0.00008 0.00008 0.00014 0.00013 0.00013 0.00018 0.00017 0.00017 0.00016 0.00015 0.00014 0.00001 0.00007 0.00003 0.00002 0.00008 0.00004 0.00000 0.00006 0.00002 -0.00015 -0.00023 -0.00018 -0.00014 -0.00022 -0.00017 -0.00014 -0.00022 -0.00017 0.00017 0.00005 -0.00010 -0.00021 -0.00014 -0.00015 0.00011 0.00010 -0.00001 -0.00004 0.00010 0.00007 0.00004 0.00007 -0.00007 -0.00005 -0.00001 -0.00005 0.00000 -0.00004 0.00011 0.00000 0.00014 0.00002 -0.00001 -0.00007 -0.00004 -0.00009 -0.00010 0.00002 -0.00007 0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00005 0.00004 0.00000 0.00003 -0.00001 3.58415 2.61914 2.83135 2.80537 2.81268 2.81091 2.81121 2.92804 2.90196 2.09950 2.92011 2.90240 2.10634 2.92613 2.09167 2.08489 2.09170 2.08590 2.91404 2.09490 2.09125 2.95345 2.09051 2.09823 2.11136 2.09511 2.90356 2.93182 2.08746 2.91397 2.12390 2.09135 2.91457 2.08728 2.12191 2.92105 2.09282 2.09273 2.92064 2.09297 2.09285 2.09798 2.09149 2.73618 2.65145 2.08492 2.08609 2.74937 2.71599 2.69393 2.07312 2.70635 2.71215 2.63497 2.07037 2.63915 2.06601 2.07231 2.63540 2.07288 2.70269 2.07060 2.07040 1.67067 1.91132 1.93820 1.96025 1.92995 1.84312 1.90925 1.85328 2.00514 1.92968 1.91596 1.82996 1.91220 1.88886 2.00842 1.91268 1.90741 1.80804 1.91846 1.95562 1.92591 1.96980 1.88562 1.79023 1.91655 1.96361 1.92899 1.97061 1.89251 1.95795 1.90996 1.88381 1.90009 1.93417 1.87602 1.99433 1.89635 1.87183 1.93053 1.89357 1.87264 1.97434 1.95340 1.87280 1.90211 1.89075 1.86613 1.96912 1.90780 1.86658 1.94038 1.91884 1.85630 1.94396 1.93645 1.88780 1.90304 1.91979 1.87140 1.94256 1.89966 1.92962 1.91316 1.90770 1.86966 1.93178 1.90988 1.89753 1.93282 1.91094 1.87982 1.93388 1.90801 1.89931 1.93159 1.91092 1.87904 1.91667 1.90667 1.93176 1.90701 1.93223 1.86867 2.14565 2.06612 2.07131 1.99003 1.88738 1.80552 1.94992 1.92988 1.89372 2.07750 2.15507 2.05061 2.13309 2.08479 2.06519 2.09170 2.08848 2.10299 2.09408 2.08711 2.10198 2.12227 2.09024 2.07065 2.09836 2.07705 2.10776 2.11368 2.06760 2.10190 2.10394 2.09166 2.08757 2.08733 2.10324 2.09260 1.03768 -1.14252 3.13456 -0.05487 -2.22186 1.99480 -0.34647 -2.51103 1.69384 2.85163 -1.27468 0.76735 -1.26024 0.89663 2.93866 -3.06144 1.09828 -0.94973 1.03337 -1.09010 -3.13810 3.07602 0.96563 -1.08346 -1.03131 3.14149 1.09241 0.43143 -1.62650 2.55985 2.53692 0.47898 -1.61785 -1.56606 2.65920 0.56236 -1.08556 3.08680 1.05023 3.12887 1.01805 -1.01852 0.94150 -1.16933 3.07729 0.60448 -1.44672 2.72693 2.70635 0.65515 -1.45438 -1.41941 2.81258 0.70304 -1.13520 1.02965 3.04863 3.09184 -1.02649 0.99249 0.93163 3.09648 -1.16772 -0.63168 1.41066 -2.74935 1.42107 -2.81978 -0.69660 -2.75059 -0.70826 1.41492 -3.11277 0.98558 -1.03885 -0.99627 3.10209 1.07766 1.06348 -1.12135 3.13741 1.35003 -2.76470 -0.76184 -0.79641 1.37206 -2.90828 -2.84598 -0.67752 1.32534 -2.10912 1.04904 2.02361 -1.10142 -0.02727 3.13089 2.96632 -1.17035 0.94076 -1.13165 1.01486 3.12597 0.95685 3.10337 -1.06870 -0.99506 -3.12987 1.10449 1.14771 -0.98710 -3.03593 -3.08795 1.06042 -0.98841 0.99312 3.12650 -1.10883 3.09557 -1.05423 0.99362 -1.14329 0.99008 3.03794 0.94028 -1.15092 3.07890 3.06163 0.97043 -1.08293 -1.15124 3.04074 0.98738 -0.94030 1.15069 -3.07864 -3.05986 -0.96887 1.08498 1.15473 -3.03746 -0.98361 3.13075 -0.01395 -0.02745 3.11104 -3.13746 -0.01254 0.01998 -3.13829 0.01506 -3.13163 -3.12362 0.01288 3.13559 -0.01464 -0.00906 3.12389 0.00095 3.13644 -3.12415 0.01134 0.00581 3.14084 -3.13065 0.00438 -0.00765 3.13982 3.12881 -0.00691 -0.01402 3.13425 3.13373 -0.00119 -0.00030 3.13765 -3.13334 0.00460 -0.00193 -3.13610 3.13368 -0.00049 0.00600 3.14022 -3.13195 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.006927 0.001536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.524435e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 18 54 4 5 10 12 13 6 8 28 7 9 29 7 30 31 32 33 10 34 35 11 36 37 38 39 17 18 40 14 41 42 15 43 44 16 45 46 16 47 48 49 50 19 20 51 52 21 23 22 53 24 25 24 55 26 56 57 27 58 27 59 60 1.8967 1.386 1.4983 1.4846 1.4884 1.4875 1.4876 1.5494 1.5356 1.111 1.5453 1.5359 1.1146 1.5484 1.1069 1.1033 1.1069 1.1038 1.5421 1.1086 1.1066 1.5629 1.1062 1.1103 1.1173 1.1087 1.5365 1.5514 1.1046 1.542 1.1239 1.1067 1.5423 1.1045 1.1229 1.5458 1.1075 1.1074 1.5455 1.1075 1.1075 1.1102 1.1068 1.4479 1.4031 1.1033 1.1039 1.4549 1.4372 1.4256 1.0971 1.4321 1.4352 1.3944 1.0956 1.3966 1.0933 1.0966 1.3946 1.0969 1.4302 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 4 10 10 12 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 30 5 5 5 6 6 32 4 4 4 10 10 34 5 5 5 11 11 36 3 3 3 8 8 38 9 9 9 17 17 18 3 3 3 14 14 41 3 3 3 15 15 43 12 12 12 16 16 45 13 13 13 16 16 47 14 14 14 15 15 49 11 11 19 1 1 1 11 11 51 17 17 21 17 17 22 19 19 24 20 20 24 19 19 26 21 21 22 21 21 27 23 23 27 25 25 26 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 54 5 12 13 13 6 8 28 8 28 28 7 9 29 9 29 29 7 30 31 30 31 31 6 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 8 38 39 38 39 39 17 18 40 18 40 40 14 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 16 47 48 47 48 48 15 49 50 49 50 50 19 20 20 11 51 52 51 52 52 21 23 23 22 53 53 24 25 25 24 55 55 26 56 56 22 57 57 27 58 58 27 59 59 26 60 60 95.7205 109.5132 111.0511 112.3133 110.5786 105.6004 109.3836 106.1946 114.8942 110.5578 109.7756 104.8536 109.5623 108.216 115.0778 109.5872 109.2847 103.5903 109.9202 112.0493 110.3441 112.8621 108.0408 102.5744 109.814 112.5035 110.5234 112.9064 108.4321 112.179 109.4344 107.9335 108.8624 110.8232 107.4921 114.2608 108.658 107.249 110.6121 108.4903 107.296 113.1206 111.9225 107.3032 108.9871 108.3295 106.9192 112.818 109.3086 106.9475 111.1745 109.9456 106.3598 111.3755 110.9518 108.1645 109.0349 109.9974 107.226 111.3003 108.8402 110.5596 109.6172 109.3037 107.1238 110.6822 109.4288 108.7189 110.7413 109.4909 107.7062 110.8034 109.321 108.8219 110.6718 109.4869 107.6617 109.8202 109.2457 110.6793 109.2638 110.707 107.0653 122.9386 118.3768 118.6781 114.018 108.1391 103.4494 111.724 110.5738 108.5017 119.0315 123.4771 117.4912 122.2163 119.4493 118.3277 119.8452 119.6606 120.4936 119.982 119.5832 120.434 121.5974 119.7616 118.6392 120.228 119.0063 120.7647 121.1051 118.465 120.429 120.5468 119.8434 119.6095 119.5949 120.5061 119.8977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 54 54 54 5 5 5 4 4 4 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 2 2 2 8 8 8 28 28 28 2 2 2 6 6 6 28 28 28 2 2 2 9 9 9 29 29 29 2 2 2 7 7 7 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 9 9 18 18 40 40 9 9 9 17 17 17 40 40 40 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 13 13 13 47 47 47 48 48 48 11 11 20 20 11 11 19 19 17 17 23 23 17 17 21 21 17 17 53 53 19 19 25 25 19 19 24 24 20 20 55 55 19 19 56 56 21 21 58 58 23 23 59 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 18 18 18 4 4 4 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 11 51 52 6 8 28 7 9 29 8 38 39 8 38 39 14 41 42 14 41 42 15 43 44 15 43 44 7 30 31 7 30 31 7 30 31 10 34 35 10 34 35 10 34 35 6 32 33 6 32 33 6 32 33 11 36 37 11 36 37 11 36 37 5 32 33 5 32 33 5 32 33 3 38 39 3 38 39 3 38 39 17 18 40 17 18 40 17 18 40 19 20 19 20 19 20 1 51 52 1 51 52 1 51 52 16 45 46 16 45 46 16 45 46 16 47 48 16 47 48 16 47 48 15 49 50 15 49 50 15 49 50 14 49 50 14 49 50 14 49 50 21 23 21 23 22 53 22 53 24 25 24 25 26 56 26 56 24 55 24 55 22 57 22 57 27 58 27 58 21 57 21 57 27 59 27 59 26 60 26 60 25 60 25 59.488 -65.4294 179.6293 -3.2085 -127.371 114.2261 -19.7923 -143.8207 97.1061 163.384 -73.0307 43.9669 -72.2088 51.3765 168.374 -175.3979 62.9406 -54.4058 59.2179 -62.4436 -179.79 176.2384 55.3222 -62.0809 -59.0934 179.9904 62.5873 24.7641 -93.1431 146.7128 145.3915 27.4843 -92.6598 -89.6908 152.402 32.2579 -62.2024 176.863 60.1707 179.2716 58.337 -58.3554 53.9454 -66.9892 176.3184 34.6052 -82.9225 156.2108 155.0408 37.5131 -83.3536 -81.3484 161.1239 40.2572 -65.0335 59.0046 174.6893 177.1492 -58.8128 56.872 53.3783 177.4164 -66.8989 -36.2032 80.8191 -157.5333 81.4088 -161.5689 -39.9213 -157.6075 -40.5852 81.0624 -178.2755 56.5391 -59.4504 -57.0116 177.803 61.8135 61.0074 -64.178 179.8325 77.3717 -158.3895 -43.6325 -45.6135 78.6253 -166.6177 -163.0462 -38.8075 75.9495 -120.7934 60.1407 115.9988 -63.0672 -1.5116 179.4225 169.968 -67.0458 53.9127 -64.8351 58.1511 179.1096 54.8331 177.8192 -61.2222 -57.019 -179.3331 63.2778 65.7495 -56.5646 -173.9537 -176.9327 60.7533 -56.6358 56.8934 179.1274 -63.5388 177.353 -60.413 56.9207 -65.5149 56.7191 174.0528 53.8738 -65.9467 176.4064 175.4177 55.5971 -62.0497 -65.9611 174.2184 56.5715 -53.8666 65.943 -176.3828 -175.3089 -55.4994 62.1748 66.1693 -174.0211 -56.3469 179.3694 -0.8019 -1.5674 178.2614 -179.7552 -0.7102 1.1383 -179.8166 0.8634 -179.427 -178.9756 0.734 179.6536 -0.8429 -0.5152 178.9884 0.0548 179.7074 -179.0005 0.6521 0.3263 179.9569 -179.381 0.2497 -0.4376 179.902 179.2702 -0.3902 -0.7974 179.5785 179.553 -0.0711 -0.0179 179.7726 -179.5268 0.2637 -0.108 -179.685 179.5458 -0.0312 0.3416 179.9212 -179.4494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.3278999999998 AuxInfo=1/0/N:16,27,26,14,15,22,25,24,23,20,6,7,8,12,13,10,9,18,21,11,4,5,19,17,3,2,1/E:(4,5)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,19.3,23.3,24.3/rA:60SONCCCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s3s8;s9;s3;s3;s12;s13;s14s15;s11;s1s11;s17;s17;s19;s20;s19;s21s22;s21;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s1;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2615852 0.1259035 0.1014203 -9.91887 -9.90426 -9.90178 -9.90084 -9.90008 -9.89670 -9.89571 -9.89498 -9.89463 -9.89448 -9.89444 -9.89359 -9.89343 -9.89268 -9.89251 -9.89192 -9.89030 -9.89025 -9.87470 -9.87399 -9.87383 -9.87277 -7.66654 -5.68962 -5.68459 -5.67492 -0.95253 -0.83554 -0.80491 -0.76331 -0.74199 -0.72617 -0.72379 -0.70947 -0.70070 -0.67678 -0.67488 -0.66958 -0.64775 -0.62833 -0.59217 -0.57054 -0.56605 -0.55553 -0.55084 -0.54942 -0.53958 -0.52398 -0.50401 -0.49418 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1.31484 1.32861 1.34729 1.36022 1.40118 1.42865 1.43501 1.47034 1.49831 1.51932 1.52944 1.53779 1.56077 1.65246 1.90699 5.14738 5.17077 5.18661 7.40875 22.31597 22.48778 22.49443 22.52240 22.54512 22.58262 22.59946 22.60675 22.61146 22.61276 22.63095 22.65647 22.66049 22.67103 22.69007 22.69714 22.70201 22.70650 22.71646 22.71858 22.74026 22.78205 22.80050 22.85790 31.59041 41.63009 191.64867 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 0.3190 -2.8685 -0.0152 2.8862 -181.0094 -166.3208 -160.3825 20.2311 2.5939 -3.0838 -11.7718 2.9168 8.8550 20.2311 2.5939 -3.0838 146.8578 -66.1757 -6.9306 50.0960 -62.3304 -6.1388 23.5581 -5.0160 -1.4540 7.3395 -10316.7272 -4086.0418 -1437.9792 629.9707 54.7517 281.2465 -3.6339 11.9386 28.5008 -2443.0337 -1849.1100 -925.0659 -55.5076 27.6081 87.7553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.3278999999998 AuxInfo=1/0/N:16,27,26,14,15,22,25,24,23,20,6,7,8,12,13,10,9,18,21,11,4,5,19,17,3,2,1/E:(4,5)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,19.3,23.3,24.3/rA:60SONCCCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s3s8;s9;s3;s3;s12;s13;s14s15;s11;s1s11;s17;s17;s19;s20;s19;s21s22;s21;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s1;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2370013 0.1184486 0.0941856 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= 329 329 329 329 329 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 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= 27028 NPrTT= 134051 LenC2= 23347 LenP2D= 70267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.80D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 329 329 329 329 329 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1460.31564549021 -1460.47102695791 -0.155381467703 -1460.78646013509 -0.315433177176 -1460.78742513268 -0.000964997593 -1460.81103054497 -0.023605412287 -1460.81297398451 -0.001943439540 -1460.81319221008 -0.000218225578 -1460.81321171960 -0.000019509514 -1460.81343096125 -0.000219241654 -1460.81346526556 -0.000034304303 -1460.81345960414 0.000005661421 -1460.81346625396 -0.000006649821 -1460.81346644657 -0.000000192618 -1460.81346645041 -0.000000003833 -1460.81346645063 -0.000000000220 -1460.81346645070 -0.000000000077 -1460.81346645071 -0.000000000001 -1460.81346645 17 1.456133182084e+03 -8.998699050023e+03 3.291195280102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 939524096 MDV= 939281611 LenX= 939281611 LenY= 939162834 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. 1.25503240e-01 -1.12855901e+00 -5.96665606e-03 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 8 7 6 6 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 1 -0.023077015 0.017783928 0.020053969 0.004218261 0.019982494 -0.003926842 0.006106140 -0.005497695 -0.001913579 0.023718156 -0.013572319 -0.007436121 -0.021948127 0.002457855 0.005229300 0.006130906 -0.011658919 0.003167505 -0.010563222 -0.010007069 0.001965597 -0.008711909 0.002876444 -0.003282111 -0.006334597 0.006088026 -0.001229573 0.003340821 -0.012161945 0.002608013 -0.007247670 -0.011656024 -0.004102787 0.012245536 -0.004840622 -0.001912501 0.017900614 -0.002839218 0.006537825 0.001861670 0.001983818 -0.002813028 0.002540501 0.003526040 0.000813852 0.003738095 0.001619557 0.000986228 -0.040243332 -0.026267376 0.001017197 0.007461558 -0.016156510 -0.005956151 -0.001087220 0.001188037 0.007410106 -0.004649861 0.000114316 -0.000577557 0.008789678 0.007281205 -0.005003290 0.017194504 0.011845533 -0.011965582 0.008897050 0.009198134 0.027554176 -0.000120334 -0.003277160 -0.022650318 0.014534794 0.011785007 0.013770751 -0.016266526 -0.011423591 0.009247729 0.018910322 0.012338685 -0.014263939 0.001433069 -0.004520075 -0.010512276 -0.002845030 0.002638797 0.011033807 0.005184553 0.001184865 0.005011706 0.002549855 -0.004945974 -0.002464340 -0.004919712 -0.000362883 -0.005336274 -0.003903914 -0.002122976 0.004474989 0.005140724 -0.003881967 -0.002133673 0.001212482 0.001390481 0.006512168 0.002079696 -0.002682759 -0.006346085 -0.006282129 -0.003023790 0.004145688 -0.011265032 0.008030909 0.002295751 0.001464509 -0.000902477 -0.007433738 0.003880053 0.005927774 0.008085616 -0.008512659 0.013277009 0.001646269 -0.003957709 -0.004244215 -0.005249560 -0.007207139 -0.006598371 -0.000949790 -0.009273031 0.011652408 0.003131879 0.001423109 0.005477220 -0.005860136 0.002183106 -0.006134490 -0.001464274 -0.001023233 0.001329581 0.007824168 0.002083899 -0.006101128 -0.001631952 -0.003857205 0.007254731 0.001737951 0.007204147 0.002597144 0.001518627 0.000483906 -0.002879400 -0.006149993 -0.004428229 -0.000205124 0.003921753 -0.005750425 -0.004864928 -0.000036516 0.014120159 0.006882162 -0.013184119 0.000962874 -0.000035287 -0.006820564 -0.007728401 -0.005072635 -0.002294079 0.005170610 0.003890550 -0.000738847 0.003121287 0.002004276 -0.005251048 -0.000867844 0.000260477 0.006384228 0.004784862 0.004069470 0.002803794 0.040243332 0.008871638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1460.84471397606 -1460.84473056223 -0.000016586164 -1460.84473037766 0.000000184566 -1460.84473065317 -0.000000275509 -1460.84473066731 -0.000000014134 -1460.84473067083 -0.000000003523 -1460.84473067118 -0.000000000355 -1460.84473067117 0.000000000018 -1460.84473067 8 1.454098926771e+03 -8.830425828343e+03 3.208301586616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377806 IEndB= 377806 NGot= 939524096 MDV= 939281611 LenX= 939281611 LenY= 939162834 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 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V V V V V V -88.067152 -18.745645 -13.971209 -9.947002 -9.941254 -9.926615 -9.915336 -9.912710 -9.912431 -9.911513 -9.902642 -9.902592 -9.902176 -9.902102 -9.902070 -9.901725 -9.901486 -9.900831 -9.900216 -9.899883 -9.899376 -9.899014 -9.898888 -9.883138 -9.881365 -9.879734 -9.879369 -7.669168 -5.692324 -5.687870 -5.677708 -0.920535 -0.823691 -0.791670 -0.755548 -0.734363 -0.717015 -0.712623 -0.700497 -0.693006 -0.670377 -0.666262 -0.664171 -0.647720 -0.625861 -0.590269 -0.565927 -0.563017 -0.551376 -0.547100 -0.545910 -0.530391 -0.522352 -0.502638 -0.493709 -0.476554 -0.463941 -0.452574 -0.446477 -0.436441 -0.434677 -0.420932 -0.412222 -0.400320 -0.395746 -0.389531 -0.386692 -0.383903 -0.382180 -0.377727 -0.370972 -0.366546 -0.360648 -0.354944 -0.354183 -0.347800 -0.345601 -0.338946 -0.338447 -0.335949 -0.327180 -0.319985 -0.318615 -0.309782 -0.308097 -0.303812 -0.296916 -0.290769 -0.288889 -0.286330 -0.284454 -0.283486 -0.277430 -0.270684 -0.269697 -0.260155 -0.257579 -0.254043 -0.240945 -0.217241 -0.194007 -0.191619 -0.184283 -0.148527 -0.065662 -0.037019 -0.006421 0.012386 0.032277 0.050539 0.065385 0.076499 0.078806 0.084287 0.089124 0.096242 0.100807 0.103718 0.107322 0.110577 0.113196 0.115621 0.121833 0.125169 0.126216 0.129385 0.132531 0.133880 0.135519 0.136887 0.141827 0.143397 0.151306 0.152998 0.156337 0.161207 0.164293 0.164973 0.169398 0.169695 0.177308 0.187911 0.188597 0.191126 0.192711 0.196911 0.198630 0.202533 0.207249 0.209773 0.210504 0.213722 0.215931 0.218143 0.224550 0.226588 0.228369 0.239400 0.240683 0.243310 0.247081 0.250459 0.253046 0.258118 0.260573 0.269869 0.274050 0.281922 0.289235 0.295104 0.299315 0.303519 0.306491 0.310411 0.313746 0.321247 0.324717 0.330234 0.331999 0.343131 0.346306 0.348844 0.354477 0.355860 0.363559 0.364219 0.367120 0.369124 0.376334 0.379489 0.381561 0.387143 0.388770 0.393103 0.398311 0.402912 0.407241 0.411778 0.413158 0.416061 0.418494 0.426686 0.429952 0.435112 0.439359 0.444457 0.450896 0.452979 0.455973 0.461998 0.471044 0.475349 0.481287 0.484384 0.489593 0.495056 0.499270 0.504372 0.508170 0.517017 0.520944 0.528074 0.534000 0.534904 0.546149 0.559597 0.562785 0.569894 0.581204 0.588703 0.594203 0.597109 0.611223 0.620521 0.628364 0.635396 0.641825 0.644983 0.655415 0.675681 0.696507 0.723207 0.728237 0.756293 0.766058 0.786569 0.797360 0.816200 0.838452 0.840681 0.861229 0.867616 0.881653 0.892860 0.905085 0.909395 0.923587 0.936043 0.945326 0.959588 0.962432 0.971315 0.971808 0.975439 0.982803 0.993219 0.996126 1.008382 1.010206 1.019283 1.020252 1.035414 1.043231 1.050533 1.058409 1.061524 1.086619 1.102067 1.107464 1.112125 1.118834 1.128537 1.137579 1.152064 1.153950 1.161111 1.168256 1.176809 1.182743 1.193112 1.198472 1.201897 1.213823 1.222090 1.235652 1.246959 1.259893 1.283221 1.299431 1.301701 1.312055 1.336959 1.369702 1.403755 1.412609 1.440604 1.464039 1.499268 1.502636 1.538843 1.541976 1.623570 1.852971 5.138408 5.164795 5.170548 7.379378 22.302339 22.472614 22.484683 22.507174 22.536264 22.571231 22.579806 22.600306 22.603323 22.606103 22.616163 22.638745 22.645805 22.658668 22.671755 22.682713 22.686034 22.692011 22.699303 22.702924 22.720165 22.760515 22.776500 22.806942 31.578716 41.605237 191.610445 121.096197 29.117165 22.049132 15.959609 15.959844 15.957290 15.957371 15.954033 15.953783 15.953400 15.955406 15.956692 15.955047 15.956285 15.958201 15.955306 15.954467 15.956728 15.954157 15.954101 15.957868 15.953927 15.957675 15.956178 15.958593 15.957703 15.957732 18.391184 17.451780 17.458492 17.473014 2.337751 1.684739 1.462279 1.445727 1.503069 1.462681 1.576600 1.502202 1.684594 1.625607 1.634641 1.445945 1.619211 1.679549 1.656934 1.541792 1.496055 1.420611 1.426891 1.421514 1.402298 1.485636 1.407847 1.383114 1.183368 1.058831 1.348352 1.199126 1.185455 1.092994 1.102598 1.104992 1.095923 1.151445 1.211790 1.080227 1.149347 1.263769 1.147784 1.281145 1.396243 1.129545 1.233828 1.268554 1.271810 1.296505 1.023754 1.238145 1.316911 1.302192 1.223663 1.305550 1.411516 1.331419 1.441997 1.276596 1.281526 1.167439 1.405937 1.094713 1.207886 1.504553 1.599298 1.246839 1.604637 1.493199 1.447659 1.447183 1.178104 1.701721 2.106716 1.479028 1.662008 1.395673 1.425967 1.421527 1.892159 1.609586 1.562695 1.879487 1.154863 1.262804 1.193628 1.162448 1.189484 1.079091 1.218082 1.202709 1.239067 1.039478 1.161180 1.238180 1.211558 1.195536 1.207464 1.549203 1.048009 1.371820 1.317665 1.244214 1.405965 1.272932 1.193426 1.227656 1.194663 1.356626 1.399568 1.099252 1.224262 1.358620 1.279396 1.327155 1.362784 1.427486 1.250435 1.310345 1.300462 1.399580 1.189549 1.242705 1.368045 1.281515 1.269806 1.309987 1.466204 1.229081 1.419738 1.484404 1.348707 1.319719 1.383832 1.247713 1.365943 1.596999 1.420466 1.552090 1.519454 1.436614 1.562085 1.542967 1.563301 1.485431 1.509796 1.377164 1.585048 1.711494 1.757986 1.718398 1.735289 1.765232 1.977988 1.745680 1.469362 2.010709 1.663722 1.543854 1.650004 1.628818 2.031273 1.969274 1.958045 1.892031 2.001739 1.816591 2.000568 2.065707 1.778444 2.042681 1.972496 2.008589 2.190893 2.120245 1.855310 2.054156 2.047058 2.266988 2.064306 2.048489 2.132097 2.007078 1.925454 1.995351 2.103282 2.276564 2.325515 2.054193 2.056258 2.104141 2.243866 2.259409 1.984676 2.122313 1.958902 1.838334 2.070807 2.106424 2.374975 2.141977 1.963639 2.076272 2.122447 2.065790 2.089781 2.227520 2.247521 2.106336 2.245665 3.233053 2.213615 2.723728 2.208408 2.546635 2.210220 2.027121 2.246895 2.275619 2.449542 2.380038 2.487775 2.629021 2.715524 2.838040 2.593289 2.610399 2.889306 2.908581 2.767153 2.964117 3.011222 2.939220 2.992658 2.974254 2.961666 2.930178 3.002995 2.942490 2.929917 2.998793 2.899985 2.984441 2.946722 2.936288 2.933342 2.939016 2.884445 2.709642 2.723056 2.656796 2.591394 2.624610 2.774562 2.716267 2.713726 2.750305 2.679184 2.640583 2.729162 2.762985 2.744078 2.766105 2.679174 2.673179 2.787465 2.779768 2.806239 2.783495 2.883916 2.923588 2.912886 3.010296 2.815421 2.865812 3.001033 2.803605 2.932194 2.899191 2.962223 3.038407 3.005752 3.270498 3.787219 5.339893 13.846717 13.895690 13.875446 29.693003 57.409578 57.413172 57.406907 57.412754 57.418362 57.406672 57.399726 57.407592 57.406612 57.410681 57.396889 57.403691 57.401756 57.399357 57.379165 57.372863 57.391457 57.387933 57.382519 57.383801 57.408438 57.401126 57.390822 57.380581 80.072014 105.842569 495.127610 1.454098926771D+03 PT22359.100S 2017-04-30T08:55:44.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74099 1.22745 0.97628 1.00971 1.06443 0.87045 1.80430 1.79057 1.80363 0.21008 0.21239 0.21023 0.77654 0.59832 0.76762 0.80130 0.36033 0.76285 1.13230 0.85935 0.93702 0.93613 1.03674 1.13663 1.27405 0.23521 0.34605 0.38675 1.15937 0.83083 0.83117 0.75823 1.01442 1.10196 0.91042 0.17349 0.24225 0.01262 1.17438 0.81400 0.74394 0.53042 0.85420 0.78297 0.93963 0.01985 0.00977 0.13922 1.17438 0.81398 0.74532 0.52948 0.79463 0.88352 0.89946 0.01365 0.03167 0.09566 1.17422 0.81414 0.72600 0.61305 0.87189 0.91326 0.91562 0.07305 0.22260 0.19471 1.17421 0.81414 0.72555 0.61478 0.88814 0.87951 0.93353 0.10765 0.10265 0.28499 1.17423 0.81409 0.72733 0.61096 0.88315 0.89735 0.91361 0.09979 0.14626 0.17142 1.17427 0.81406 0.72590 0.63539 0.89363 0.86612 0.91878 0.15234 0.09489 0.21514 1.17426 0.81406 0.73116 0.63943 0.82270 0.91902 0.92154 0.06020 0.14583 0.16187 1.17427 0.81394 0.71893 0.59670 0.85766 0.86027 0.92534 -0.03436 0.07041 0.15903 1.17429 0.81413 0.73202 0.61945 0.89644 0.86449 0.89210 0.08510 0.14969 0.15294 1.17426 0.81416 0.73034 0.62402 0.90758 0.93651 0.81848 0.10971 0.17975 0.07015 1.17425 0.81420 0.72441 0.60789 0.87613 0.92230 0.88201 0.11521 0.17541 0.11352 1.17424 0.81420 0.72391 0.61026 0.87513 0.90146 0.90406 0.10361 0.15162 0.16278 1.17425 0.81425 0.72567 0.59358 0.91779 0.89305 0.86798 0.20836 0.15050 0.06423 1.17432 0.81368 0.75562 0.39272 0.86423 0.81833 0.93110 -0.06279 0.02395 -0.15584 1.17428 0.81412 0.71189 0.83861 0.90305 0.81768 0.94741 0.19488 0.13496 0.32957 1.17423 0.81360 0.75786 0.41523 0.88397 0.84677 0.93569 -0.00252 0.03546 -0.08014 1.17429 0.81395 0.75051 0.52887 0.88258 0.83586 0.93861 0.18660 0.22686 0.07508 1.17426 0.81368 0.75783 0.39723 0.87825 0.83640 0.93838 -0.08709 0.03047 -0.16246 1.17436 0.81406 0.75210 0.53154 0.86829 0.81894 0.94485 0.06591 0.15227 0.16924 1.17432 0.81391 0.75372 0.53290 0.88032 0.82400 0.93199 0.18066 0.21723 0.09110 1.17433 0.81394 0.74938 0.57212 0.88070 0.83105 0.92441 0.21851 0.23723 0.09328 1.17434 0.81393 0.75159 0.55304 0.87563 0.82331 0.93315 0.18869 0.20243 0.15067 1.17436 0.81405 0.75298 0.52450 0.86688 0.81971 0.94377 0.07670 0.15374 0.16413 1.17437 0.81409 0.75406 0.52275 0.87513 0.82403 0.93016 0.14965 0.20285 0.00937 0.52594 0.26649 0.52526 0.27134 0.51831 0.25657 0.51785 0.24066 0.51838 0.25348 0.51816 0.24090 0.51507 0.27008 0.52020 0.26764 0.51755 0.26271 0.51770 0.27770 0.52098 0.22782 0.52127 0.27564 0.52562 0.24512 0.52089 0.30180 0.52149 0.26430 0.52476 0.26795 0.51905 0.28584 0.51928 0.29014 0.51674 0.27663 0.51932 0.28974 0.51688 0.27735 0.51872 0.28895 0.52086 0.26560 0.51596 0.21656 0.51425 0.20828 0.52319 0.24119 0.51088 0.37945 0.52205 0.25045 0.52396 0.24310 0.52000 0.24030 0.52027 0.23614 0.52128 0.24836 0.52122 0.24642 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 S O N C C 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 H 0.012548 -0.280236 -0.034768 -0.008373 0.018244 -0.518542 -0.525154 -0.438191 -0.490513 -0.390067 -0.142191 -0.380653 -0.364956 -0.405340 -0.421273 -0.409659 0.444680 -0.866456 0.219851 -0.413215 0.423038 -0.291561 -0.400158 -0.494946 -0.466787 -0.290824 -0.256476 0.207570 0.203399 0.225119 0.241490 0.228145 0.240935 0.214850 0.212167 0.219739 0.204601 0.251194 0.203093 0.229263 0.177311 0.214210 0.207297 0.195118 0.190580 0.206628 0.190942 0.205770 0.192330 0.213542 0.267483 0.277468 0.235621 0.109674 0.227499 0.232939 0.239700 0.243590 0.230359 0.232353 0.00000 -9.92662 -9.91534 -9.91271 -9.91243 -9.91151 -9.90264 -9.90259 -9.90218 -9.90210 -9.90207 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0.13552 0.13689 0.14183 0.14340 0.15131 0.15300 0.15634 0.16121 0.16429 0.16497 0.16940 0.16970 0.17731 0.18791 0.18860 0.19113 0.19271 0.19691 0.19863 0.20253 0.20725 0.20977 0.21050 0.21372 0.21593 0.21814 0.22455 0.22659 0.22837 0.23940 0.24068 0.24331 0.24708 0.25046 0.25305 0.25812 0.26057 0.26987 0.27405 0.28192 0.28923 0.29510 0.29932 0.30352 0.30649 0.31041 0.31375 0.32125 0.32472 0.33023 0.33200 0.34313 0.34631 0.34884 0.35448 0.35586 0.36356 0.36422 0.36712 0.36912 0.37633 0.37949 0.38156 0.38714 0.38877 0.39310 0.39831 0.40291 0.40724 0.41178 0.41316 0.41606 0.41849 0.42669 0.42995 0.43511 0.43936 0.44446 0.45090 0.45298 0.45597 0.46200 0.47104 0.47535 0.48129 0.48438 0.48959 0.49506 0.49927 0.50437 0.50817 0.51702 0.52094 0.52807 0.53400 0.53490 0.54615 0.55960 0.56279 0.56989 0.58120 0.58870 0.59420 0.59711 0.61122 0.62052 0.62836 0.63540 0.64183 0.64498 0.65542 0.67568 0.69651 0.72321 0.72824 0.75629 0.76606 0.78657 0.79736 0.81620 0.83845 0.84068 0.86123 0.86762 0.88165 0.89286 0.90509 0.90939 0.92359 0.93604 0.94533 0.95959 0.96243 0.97131 0.97181 0.97544 0.98280 0.99322 0.99613 1.00838 1.01021 1.01928 1.02025 1.03541 1.04323 1.05053 1.05841 1.06152 1.08662 1.10207 1.10746 1.11212 1.11883 1.12854 1.13758 1.15206 1.15395 1.16111 1.16826 1.17681 1.18274 1.19311 1.19847 1.20190 1.21382 1.22209 1.23565 1.24696 1.25989 1.28322 1.29943 1.30170 1.31205 1.33696 1.36970 1.40375 1.41261 1.44060 1.46404 1.49927 1.50264 1.53884 1.54198 1.62357 1.85297 5.13841 5.16480 5.17055 7.37938 22.30234 22.47261 22.48468 22.50717 22.53626 22.57123 22.57981 22.60031 22.60332 22.60610 22.61616 22.63875 22.64581 22.65867 22.67176 22.68271 22.68603 22.69201 22.69930 22.70292 22.72016 22.76051 22.77650 22.80694 31.57872 41.60524 191.61045 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 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244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74102 1.22739 0.97701 1.00947 1.06831 0.88163 1.80506 1.78971 1.80163 0.21024 0.21266 0.21081 0.78125 0.58434 0.73742 0.85191 0.39131 0.74638 1.13242 0.85929 0.94268 0.95107 1.01387 1.12057 1.26343 0.25334 0.36814 0.39717 1.15944 0.83081 0.83199 0.77236 0.99357 1.10898 0.89649 0.17901 0.26931 0.02713 1.17450 0.81401 0.74448 0.55797 0.82414 0.76975 0.93171 0.00963 0.01968 0.14130 1.17449 0.81401 0.74490 0.55480 0.77765 0.86208 0.89063 0.02021 0.03460 0.10684 1.17429 0.81418 0.72454 0.63820 0.85351 0.89616 0.91567 0.08000 0.19006 0.21622 1.17429 0.81418 0.72521 0.63335 0.87209 0.86886 0.92437 0.11559 0.11509 0.25525 1.17429 0.81412 0.72793 0.61620 0.87680 0.88727 0.90323 0.09176 0.15300 0.19319 1.17431 0.81408 0.72485 0.65554 0.88431 0.85429 0.91985 0.14002 0.08192 0.21417 1.17433 0.81413 0.73040 0.64470 0.82268 0.90257 0.90435 0.07269 0.14491 0.14011 1.17431 0.81398 0.71872 0.61868 0.85522 0.85223 0.91735 -0.02626 0.05641 0.15293 1.17435 0.81417 0.73125 0.62877 0.87608 0.87455 0.87173 0.08074 0.16995 0.14347 1.17433 0.81417 0.72982 0.63978 0.90011 0.91375 0.81502 0.10655 0.18391 0.07943 1.17429 0.81422 0.72376 0.62273 0.87019 0.91391 0.87395 0.11852 0.16853 0.11169 1.17429 0.81423 0.72361 0.62359 0.86525 0.90114 0.89210 0.09036 0.15649 0.15804 1.17431 0.81428 0.72439 0.61268 0.90797 0.88532 0.85865 0.19657 0.15288 0.07008 1.17440 0.81379 0.75325 0.42765 0.84523 0.81436 0.91279 -0.05886 0.00710 -0.14785 1.17439 0.81412 0.71351 0.84127 0.89025 0.79945 0.93038 0.17034 0.17081 0.30099 1.17435 0.81370 0.75046 0.51385 0.85498 0.83245 0.91448 0.03602 0.03462 -0.09772 1.17435 0.81400 0.74926 0.55806 0.86774 0.83530 0.92062 0.22229 0.23090 0.05172 1.17436 0.81378 0.75438 0.45668 0.85788 0.82810 0.91852 -0.03485 0.01092 -0.18052 1.17439 0.81410 0.75185 0.53698 0.85690 0.82156 0.93392 0.08902 0.14124 0.15560 1.17437 0.81395 0.75301 0.54897 0.86424 0.82898 0.92066 0.15501 0.21026 0.11411 1.17437 0.81398 0.75091 0.57544 0.86792 0.83339 0.91473 0.21003 0.22545 0.10502 1.17438 0.81398 0.75190 0.55864 0.85445 0.82511 0.93324 0.16416 0.20117 0.16150 1.17440 0.81410 0.75304 0.53472 0.85357 0.82002 0.93309 0.09794 0.14055 0.14585 1.17441 0.81414 0.75332 0.53744 0.86338 0.82520 0.91829 0.18590 0.19466 -0.01162 0.51840 0.28083 0.51740 0.29235 0.51403 0.26401 0.51375 0.25533 0.51357 0.26357 0.51360 0.25822 0.51006 0.28003 0.51419 0.27579 0.51284 0.26381 0.51173 0.29541 0.50956 0.25560 0.51644 0.29370 0.51820 0.26277 0.50978 0.32053 0.51786 0.27461 0.51958 0.28056 0.50961 0.30299 0.51415 0.29816 0.51227 0.28637 0.51415 0.29838 0.51231 0.28707 0.51304 0.30017 0.51585 0.27451 0.51207 0.22471 0.51138 0.22185 0.51832 0.26006 0.48985 0.39744 0.51688 0.26033 0.51878 0.25573 0.51613 0.24586 0.51623 0.24738 0.51634 0.25941 0.51632 0.25578 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 S O N C C 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 H -0.027548 -0.301976 -0.069107 0.012813 0.019792 -0.502831 -0.498289 -0.437787 -0.463343 -0.350875 -0.133577 -0.365060 -0.356864 -0.391792 -0.399112 -0.397117 0.458127 -0.805512 0.172810 -0.424238 0.400758 -0.275582 -0.383565 -0.471253 -0.438521 -0.267287 -0.255110 0.200772 0.190243 0.221955 0.230916 0.222859 0.228174 0.209917 0.210030 0.223349 0.192867 0.234839 0.189855 0.219036 0.169688 0.207528 0.199855 0.187407 0.187691 0.201356 0.187469 0.200623 0.186786 0.209647 0.263227 0.266770 0.221625 0.112713 0.222796 0.225491 0.238010 0.236393 0.224252 0.227903 0.00000 1.57961744e-01 -1.08057452e+00 -2.92743517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4015 -2.7465 -0.7441 2.8737 -180.2909 -164.0472 -162.7690 20.3683 5.4428 -4.6774 -11.2552 4.9885 6.2667 20.3683 5.4428 -4.6774 149.0518 -70.1774 -28.5712 50.2132 -61.5260 -35.8754 36.1888 -8.9367 -14.7592 19.4963 -10894.6792 -4525.7472 -1542.8682 673.5730 89.8781 337.5019 1.8611 -19.0391 -11.2707 -2603.7978 -1994.3759 -1012.4502 -80.6874 -9.3333 116.1171 0 -1460.8447307 6.432E-9 6.459E-6 -8.367941,3.7088353,4.6591057,15.143323,4.0466173,-3.4775625 C01 [X(C24H33N1O1S1)] 0.1579617 -1.0805745 -0.2927435 @ -0.000001477 -0.000015094 -0.000004861 -0.000024962 -0.000008494 -0.000001035 -0.000008975 0.000002210 0.000008472 0.000003958 0.000008756 -0.000009412 0.000026439 0.000015519 -0.000001250 -0.000007780 -0.000008664 0.000007132 -0.000001438 -0.000008909 0.000002529 0.000006972 0.000018811 -0.000007583 -0.000004056 -0.000000260 0.000011526 -0.000004232 -0.000019108 -0.000000095 -0.000001071 0.000002380 -0.000009227 0.000010974 -0.000000113 0.000008967 0.000004027 0.000001632 -0.000009641 -0.000004431 0.000004249 -0.000005794 -0.000005408 0.000002910 -0.000010694 0.000010324 -0.000002603 0.000002685 0.000010832 -0.000010153 0.000004247 -0.000003723 0.000021069 0.000021757 0.000004865 0.000002220 -0.000002933 -0.000000148 0.000001955 0.000008733 -0.000012244 -0.000004985 0.000007740 0.000000152 0.000010526 -0.000002156 -0.000002714 0.000007051 0.000001445 0.000003432 -0.000003487 -0.000005086 0.000003842 0.000010995 0.000005114 -0.000007870 -0.000005140 0.000002590 0.000005166 -0.000000223 -0.000009400 -0.000003927 0.000005656 0.000004502 -0.000003105 0.000000476 0.000000114 0.000005978 -0.000001727 0.000000011 -0.000001392 -0.000000644 -0.000000262 -0.000002989 0.000001723 -0.000005067 -0.000000916 -0.000000302 -0.000001861 -0.000006150 -0.000007604 -0.000002372 0.000011115 -0.000002071 -0.000000034 0.000000653 -0.000001329 -0.000000111 0.000000950 -0.000006390 0.000000716 -0.000010916 0.000002970 0.000001575 0.000007181 -0.000001888 -0.000002600 0.000001002 0.000007328 -0.000002657 -0.000006817 0.000001976 -0.000005616 -0.000001528 -0.000000712 -0.000003736 -0.000000442 -0.000003124 0.000004293 0.000005420 -0.000004891 -0.000002017 -0.000000786 -0.000000938 -0.000004826 0.000002928 -0.000001851 -0.000000170 0.000001759 -0.000002340 -0.000000357 0.000003269 -0.000007112 -0.000003410 -0.000003169 0.000001348 -0.000004126 0.000000686 -0.000000485 -0.000000595 -0.000001898 -0.000000879 -0.000001282 -0.000001344 -0.000000289 0.000004055 -0.000001637 0.000002657 0.000000778 0.000003132 0.000002011 0.000003952 -0.000001847 -0.000000461 0.000000571 0.000001383 -0.000004178 0.000001350 -0.000001071 0.000002132 0.000002156 0.000000406 -0.000002440 -0.000000559 0.000003126 -0.000000676 0.000002139 0.000000497 0.000001003 0.000001676 350.3278999999998 AuxInfo=1/0/N:16,27,26,14,15,22,25,24,23,20,6,7,8,12,13,10,9,18,21,11,4,5,19,17,3,2,1/E:(4,5)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,19.3,23.3,24.3/rA:60SONCCCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s3s8;s9;s3;s3;s12;s13;s14s15;s11;s1s11;s17;s17;s19;s20;s19;s21s22;s21;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s1;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000027104 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C24H33NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.3278999999998 0 1 AuxInfo=1/0/N:16,27,26,14,15,22,25,24,23,20,6,7,8,12,13,10,9,18,21,11,4,5,19,17,3,2,1/E:(4,5)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,19.3,23.3,24.3/rA:60SONCCCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s3s8;s9;s3;s3;s12;s13;s14s15;s11;s1s11;s17;s17;s19;s20;s19;s21s22;s21;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s1;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5225.inp" -scrdir="/scratch/" chk=000027104-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 000027104 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 32 16 14 12 12 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 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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| 0.000290 0.000065 0.068637 0.022230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.073355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2707.1805608155 344 792 344 104 104 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 C24H33NOS 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 0 350.3278999999998 AuxInfo=1/0/N:16,27,26,14,15,22,25,24,23,20,6,7,8,12,13,10,9,18,21,11,4,5,19,17,3,2,1/E:(4,5)(14,15)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,19.3,23.3,24.3/rA:60SONCCCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s4;s5;s3s8;s9;s3;s3;s12;s13;s14s15;s11;s1s11;s17;s17;s19;s20;s19;s21s22;s21;s23;s25s26;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s20;s1;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2370013 0.1184486 0.0941856 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= 27028 NPrTT= 134051 LenC2= 23347 LenP2D= 70267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.80D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 329 329 329 329 329 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1460.39237465082 -1460.53045827647 -0.138083625652 -1460.81992761969 -0.289469343220 -1460.82294377252 -0.003016152831 -1460.84276526673 -0.019821494201 -1460.84413798490 -0.001372718170 -1460.84433617470 -0.000198189804 -1460.84435819473 -0.000022020029 -1460.84457547747 -0.000217282744 -1460.84460263436 -0.000027156883 -1460.84459816468 0.000004469676 -1460.84460339318 -0.000005228500 -1460.84460352917 -0.000000135988 -1460.84460353169 -0.000000002521 -1460.84460353199 -0.000000000297 -1460.84460353201 -0.000000000021 -1460.84460353 16 1.454099628557e+03 -8.830426997309e+03 3.208302204405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378382 IEndB= 378382 NGot= 939524096 MDV= 939281035 LenX= 939281035 LenY= 939162258 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= 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= 939523148 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 5.21D+02 9.33D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.02D+02 1.67D+00. 180 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 4.92D-01 5.32D-02. 180 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 1.47D-04 6.89D-04. 99 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 2.88D-08 1.29D-05. 19 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 3.87D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 2.95D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 844 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.038 -45.322 267.050 -8.535 3.348 260.683 472.064 -113.845 461.632 -32.731 11.617 560.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13145.300S 2017-04-30T09:50:57.000+02:00 -88.06713 -18.74567 -13.97120 -9.94700 -9.94124 -9.92660 -9.91533 -9.91270 -9.91242 -9.91150 -9.90264 -9.90259 -9.90217 -9.90210 -9.90207 -9.90171 -9.90148 -9.90082 -9.90021 -9.89988 -9.89938 -9.89900 -9.89888 -9.88313 -9.88137 -9.87974 -9.87937 -7.66915 -5.69230 -5.68785 -5.67769 -0.92054 -0.82369 -0.79167 -0.75554 -0.73436 -0.71701 -0.71262 -0.70049 -0.69300 -0.67037 -0.66626 -0.66417 -0.64772 -0.62586 -0.59027 -0.56592 -0.56302 -0.55137 -0.54710 -0.54591 -0.53039 -0.52235 -0.50263 -0.49371 -0.47656 -0.46394 -0.45257 -0.44647 -0.43644 -0.43467 -0.42093 -0.41222 -0.40032 -0.39574 -0.38953 -0.38669 -0.38390 -0.38218 -0.37773 -0.37097 -0.36654 -0.36065 -0.35494 -0.35418 -0.34780 -0.34560 -0.33894 -0.33845 -0.33594 -0.32718 -0.31998 -0.31861 -0.30978 -0.30809 -0.30381 -0.29692 -0.29077 -0.28889 -0.28633 -0.28445 -0.28349 -0.27743 -0.27068 -0.26970 -0.26016 -0.25758 -0.25405 -0.24095 -0.21724 -0.19399 -0.19163 -0.18428 -0.14853 -0.06566 -0.03701 -0.00641 0.01240 0.03229 0.05054 0.06537 0.07649 0.07881 0.08429 0.08912 0.09624 0.10081 0.10373 0.10733 0.11058 0.11320 0.11563 0.12184 0.12517 0.12622 0.12939 0.13253 0.13389 0.13552 0.13690 0.14183 0.14340 0.15131 0.15300 0.15634 0.16120 0.16430 0.16498 0.16940 0.16971 0.17731 0.18791 0.18860 0.19113 0.19271 0.19691 0.19863 0.20254 0.20725 0.20977 0.21050 0.21373 0.21594 0.21814 0.22456 0.22659 0.22838 0.23941 0.24069 0.24331 0.24710 0.25047 0.25306 0.25812 0.26057 0.26988 0.27405 0.28194 0.28923 0.29510 0.29932 0.30352 0.30651 0.31042 0.31375 0.32125 0.32471 0.33025 0.33201 0.34312 0.34632 0.34886 0.35449 0.35586 0.36356 0.36422 0.36715 0.36912 0.37637 0.37949 0.38158 0.38717 0.38879 0.39311 0.39833 0.40293 0.40725 0.41179 0.41316 0.41606 0.41850 0.42670 0.42996 0.43511 0.43937 0.44446 0.45092 0.45301 0.45601 0.46203 0.47105 0.47536 0.48129 0.48439 0.48960 0.49507 0.49927 0.50438 0.50817 0.51704 0.52097 0.52808 0.53401 0.53493 0.54614 0.55958 0.56281 0.56990 0.58121 0.58870 0.59422 0.59710 0.61122 0.62051 0.62835 0.63538 0.64182 0.64499 0.65542 0.67569 0.69652 0.72316 0.72825 0.75632 0.76607 0.78659 0.79740 0.81621 0.83848 0.84068 0.86124 0.86764 0.88166 0.89286 0.90511 0.90940 0.92359 0.93606 0.94533 0.95959 0.96245 0.97132 0.97181 0.97545 0.98281 0.99323 0.99614 1.00840 1.01022 1.01928 1.02025 1.03543 1.04324 1.05054 1.05845 1.06153 1.08661 1.10208 1.10746 1.11212 1.11883 1.12854 1.13759 1.15207 1.15396 1.16111 1.16826 1.17681 1.18275 1.19312 1.19849 1.20190 1.21382 1.22209 1.23566 1.24696 1.25990 1.28322 1.29946 1.30170 1.31212 1.33696 1.36971 1.40376 1.41261 1.44060 1.46405 1.49927 1.50263 1.53881 1.54197 1.62356 1.85295 5.13843 5.16483 5.17057 7.37940 22.30235 22.47262 22.48469 22.50717 22.53627 22.57124 22.57981 22.60032 22.60333 22.60610 22.61616 22.63875 22.64581 22.65867 22.67176 22.68271 22.68604 22.69201 22.69931 22.70293 22.72018 22.76052 22.77651 22.80695 31.57873 41.60522 191.61047 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 S O N C C 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 H -0.027525 -0.301939 -0.068987 0.013076 0.019487 -0.502683 -0.498195 -0.437903 -0.463270 -0.350883 -0.133341 -0.365141 -0.356864 -0.391836 -0.399258 -0.397068 0.458151 -0.805554 0.172954 -0.424276 0.400780 -0.275652 -0.383612 -0.471318 -0.438593 -0.267252 -0.255092 0.200678 0.190321 0.221897 0.230875 0.222834 0.228152 0.209919 0.210031 0.223276 0.192873 0.234783 0.189848 0.218990 0.169720 0.207536 0.199853 0.187398 0.187706 0.201373 0.187496 0.200657 0.186798 0.209647 0.263200 0.266747 0.221592 0.112686 0.222814 0.225564 0.238008 0.236382 0.224239 0.227902 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 27 S O N C C C C C C C C C C C C C C C C C C C C C C C C 0.085161 -0.301939 -0.068987 0.213754 0.209808 -0.049910 -0.047210 -0.017953 -0.047121 0.073747 0.085649 0.012115 0.030387 -0.002757 -0.011105 -0.000624 0.458151 -0.275607 0.172954 -0.202683 0.400780 -0.052838 -0.158048 -0.233310 -0.202211 -0.043014 -0.027190 0.00000 2.27855724e-01 1.06569677e+00 3.02247659e-01 2.99038343e+02 -4.53219923e+01 2.67049756e+02 -8.53495988e+00 3.34841046e+00 2.60683023e+02 -11.5445 -5.4297 -4.5195 0.0008 0.0013 0.0015 9.8084 18.4350 27.3024 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 -4.5234 18.4060 27.0873 33.2776 39.5934 42.2939 43.0396 60.4819 77.7596 92.3550 105.8004 136.7850 165.5837 174.4216 181.4202 182.5687 212.3877 221.0533 234.3723 237.2082 250.5960 264.9185 289.3099 309.5977 337.5856 375.1949 396.1845 405.4022 428.9047 441.1542 447.7973 452.8694 471.5265 481.9840 485.3284 493.1889 524.6671 553.0640 575.1606 581.6004 594.6782 625.5279 661.1160 682.6315 690.7138 740.7115 744.1913 756.3949 768.7377 785.6433 790.4903 797.3375 805.8250 809.8294 834.9049 851.5394 855.3106 857.2406 874.2795 879.6316 898.0567 906.8809 912.9064 932.2041 957.0740 959.5391 965.4113 972.5868 978.8679 988.0939 989.2924 991.6733 1006.4169 1032.0835 1036.7637 1043.1699 1045.8446 1054.1689 1060.9653 1071.1947 1082.4385 1092.1125 1104.4855 1116.1980 1122.1207 1122.8149 1143.4908 1151.0820 1151.7374 1155.1504 1169.4474 1175.7952 1177.7856 1183.8507 1196.3675 1210.7251 1231.3179 1236.0343 1241.6011 1247.5100 1260.2243 1263.7908 1265.7548 1269.0687 1276.8145 1288.0161 1294.3384 1299.3536 1302.6656 1310.6345 1318.5717 1328.4183 1331.3025 1340.2941 1340.8942 1345.4121 1348.7728 1355.7645 1366.2381 1374.7099 1385.2433 1395.0205 1404.3666 1414.3710 1436.4166 1441.6835 1444.5279 1449.1621 1452.0035 1456.7556 1461.1808 1461.5372 1464.8201 1466.1074 1470.7152 1474.0220 1484.7192 1519.7723 1588.3970 1598.2878 1631.9571 2429.5242 2817.8247 2834.6564 2897.0058 2916.8348 2955.0122 2964.4857 2971.2385 2981.2731 2982.5580 2982.7190 2996.9833 2998.3842 3000.3975 3016.2271 3017.7728 3027.1409 3029.5938 3038.0652 3042.3252 3046.8517 3049.5252 3051.6907 3068.7580 3080.6117 3091.0783 3113.1416 3117.2822 3124.0576 3131.7255 3150.4858 3151.9062 3166.6184 5.8348 4.3747 3.7057 4.2053 4.3412 4.8598 4.4354 5.2369 3.3002 4.5965 3.3577 2.5861 3.0835 2.7052 2.1640 3.1519 3.8307 3.2175 1.7355 1.4517 3.2499 3.5174 3.0458 2.0968 3.4429 2.4296 2.2028 3.4291 3.7715 2.7782 2.7699 2.3404 3.2853 3.3450 2.4257 5.3598 5.7746 1.9491 2.7233 2.7166 3.5394 3.2594 3.0424 2.7955 4.0978 1.3366 2.5984 3.2846 1.5296 4.9922 1.8253 1.5796 1.4620 1.5666 3.7721 2.5282 2.3699 1.6353 1.7649 1.8978 1.9925 2.1502 1.4645 1.8766 1.3703 1.3281 2.7701 2.1337 1.3647 2.1091 1.3741 2.3129 2.8300 2.3754 2.4910 2.9547 2.8950 2.1260 2.4131 1.9556 2.5362 2.0284 1.9579 2.2000 2.0366 2.3756 1.3974 1.4073 1.4835 1.8308 1.2644 1.2039 1.4148 1.2351 1.4229 1.3109 1.4858 1.9654 1.2437 1.5550 1.2609 1.6630 1.1976 1.4015 1.3107 1.2681 1.2547 1.2629 1.2565 1.2657 1.2455 1.3770 1.2991 1.4649 1.4284 1.4004 1.4890 1.4905 1.5842 1.4143 1.9178 1.4421 2.9269 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