Gaussian 09 GINC-KIMIK2023 CBGUSER 000178420 EM64L-G09RevD.01 13-Sep-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 402.24859999999967 0 1 AuxInfo=1/0/N:15,16,30,31,26,28,27,29,22,24,23,25,12,17,20,21,11,13,10,19,14,9,18,8,3,4,2,6,7,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,23.3,24.4,28.1,29.1/rA:60OOOOOO1O1N4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s9;s3s10;s8;s4s11;s1s13;s8;s8;s5s12;s6s7s14;s5;s19;s19;s20;s21;s20;s21;s22;s23;s24;s25;s26s28;s27s29;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;s4;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7265.inp" -scrdir="/scratch/" chk=000178420.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 000178420 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 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 9 14 10 47 11 48 13 49 17 19 18 18 9 12 15 16 10 32 11 33 13 34 17 35 36 14 37 18 38 39 40 41 42 43 44 45 46 20 21 50 22 24 23 25 26 51 27 52 28 53 29 54 30 55 31 56 30 57 31 58 59 60 1.4297 1.4212 1.4295 0.9709 1.428 0.9723 1.4287 0.9701 1.4215 1.4212 1.2623 1.2631 1.4931 1.5314 1.5316 1.5316 1.5437 1.0932 1.5329 1.0888 1.5355 1.0969 1.5161 1.0969 1.0963 1.5305 1.0949 1.5144 1.0981 1.0951 1.093 1.0938 1.0934 1.0906 1.0956 1.0831 1.0945 1.5146 1.5165 1.1003 1.3835 1.3836 1.3827 1.3825 1.3947 1.0857 1.3948 1.0858 1.3948 1.0862 1.395 1.0857 1.3947 1.0861 1.3947 1.0861 1.3949 1.0859 1.3949 1.0861 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 13 17 9 9 9 12 12 15 1 1 1 8 8 10 2 2 2 9 9 11 3 3 3 10 10 13 8 8 8 17 17 35 4 4 4 11 11 14 1 1 1 13 13 18 8 8 8 39 39 40 8 8 8 42 42 43 5 5 5 12 12 45 6 6 7 5 5 5 20 20 21 19 19 22 19 19 23 20 20 26 21 21 27 20 20 28 21 21 29 22 22 30 23 23 31 24 24 30 25 25 31 26 26 28 27 27 29 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 28 28 28 29 29 29 30 30 30 31 31 31 14 47 48 49 19 12 15 16 15 16 16 8 10 32 10 32 32 9 11 33 11 33 33 10 13 34 13 34 34 17 35 36 35 36 36 11 14 37 14 37 37 13 18 38 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 12 45 46 45 46 46 7 14 14 20 21 50 21 50 50 22 24 24 23 25 25 26 51 51 27 52 52 28 53 53 29 54 54 30 55 55 31 56 56 30 57 57 31 58 58 28 59 59 29 60 60 111.8852 109.1195 107.5794 108.8877 111.5233 110.4741 110.4632 110.4648 108.4513 108.4638 108.4558 113.0919 111.8988 108.0182 108.0355 107.772 107.8224 108.8716 109.4679 103.3671 112.7599 115.0643 106.8226 108.8744 109.1328 107.8339 112.1186 109.2043 109.5785 109.2734 108.4652 108.6465 111.0782 111.6726 107.6161 109.8061 107.3564 105.3278 112.1884 109.0819 112.8183 111.3289 106.392 109.4318 107.832 112.4177 109.2281 108.4817 110.2036 109.7972 107.8489 110.7951 109.6854 108.7601 111.4964 107.5046 111.8946 109.121 107.9424 109.5547 111.4414 106.7798 110.3915 110.72 107.8878 129.9175 115.2819 114.8005 110.0965 111.7817 106.1221 112.8969 108.7305 106.8895 119.1705 119.1703 121.6591 119.0993 119.1085 121.7922 119.1697 121.5438 119.2855 119.1087 121.6132 119.2774 119.1619 122.5356 118.272 119.0955 122.0852 118.8166 120.0059 120.005 119.9891 119.996 120.0124 119.9916 120.0016 120.0204 119.976 119.9991 120.0135 119.9872 120.0018 120.0077 119.9904 120.0085 119.9975 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 9 47 47 47 48 48 48 49 49 49 19 19 19 17 17 17 12 12 12 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 12 12 12 15 15 15 1 1 1 8 8 8 32 32 32 2 2 2 9 9 9 33 33 33 3 3 3 10 10 10 34 34 34 8 8 8 35 35 35 36 36 36 4 4 4 11 11 11 37 37 37 1 1 13 13 38 38 5 5 21 21 50 50 5 5 20 20 50 50 19 19 24 24 19 19 22 22 19 19 25 25 19 19 23 23 20 20 51 51 21 21 52 52 20 20 53 53 21 21 54 54 22 22 55 55 23 23 56 56 24 24 57 57 25 25 58 58 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 9 9 9 14 14 14 10 10 10 11 11 11 13 13 13 17 17 17 19 19 19 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 8 10 32 13 18 38 9 11 33 10 13 34 11 14 37 12 45 46 20 21 50 1 10 32 1 10 32 1 10 32 17 35 36 17 35 36 17 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 11 33 2 11 33 2 11 33 3 13 34 3 13 34 3 13 34 4 14 37 4 14 37 4 14 37 5 45 46 5 45 46 5 45 46 1 18 38 1 18 38 1 18 38 6 7 6 7 6 7 22 24 22 24 22 24 23 25 23 25 23 25 26 51 26 51 28 53 28 53 27 52 27 52 29 54 29 54 30 55 30 55 31 56 31 56 30 57 30 57 31 58 31 58 28 59 28 59 29 60 29 60 26 59 26 59 27 60 27 60 -175.4244 -53.139 65.3918 68.2334 -174.5386 -56.6474 -39.678 83.9963 -162.4565 -176.2905 61.04 -57.9205 -57.3181 64.8975 -174.6408 -179.9937 -57.5312 60.0554 59.9918 -173.6836 -57.5045 -55.5916 179.9899 63.7341 -175.5862 59.9953 -56.2604 64.4196 -59.9989 -176.2547 -61.249 177.5234 60.817 59.9477 -61.2799 -177.9863 177.5443 56.3168 -60.3897 160.937 -81.1997 39.7279 39.7336 157.5969 -81.4755 -77.8682 39.9951 160.9227 -54.7985 69.0522 -172.8239 66.4139 -169.7354 -51.6115 -175.9924 -52.1416 65.9822 116.0799 -5.6126 -128.479 -118.79 119.5174 -3.3489 -2.5672 -124.2597 112.874 166.1522 -72.9938 48.6477 -72.4933 48.3607 170.0022 54.8647 175.7187 -62.6398 -154.6045 86.0999 -39.6512 84.6909 -34.6047 -160.3557 -36.736 -156.0316 78.2174 -178.4405 58.4738 -60.9301 -58.8123 178.102 58.6981 61.332 -61.7537 178.8424 -141.3863 102.2638 -18.196 -20.6647 -137.0146 102.5256 103.0213 -13.3285 -133.7884 -61.8587 118.1484 57.672 -122.3208 -179.8845 0.1226 -149.9734 30.0026 84.3326 -95.6914 -34.1064 145.8696 150.0174 -30.0095 -85.2015 94.7716 34.3057 -145.7212 179.9883 0.3595 0.0129 -179.6158 -179.9895 2.0559 -0.0141 -177.9687 179.989 -0.3316 0.0167 179.6961 -179.9845 -0.599 -0.0122 179.3733 -0.01 -179.9362 179.6272 -0.299 -0.0195 179.9308 -179.7065 0.2438 0.0124 -179.4798 178.0545 -1.4378 0.0104 179.8592 -179.3954 0.4535 0.0087 179.9047 179.9349 -0.169 0.0181 -179.9735 -179.9322 0.0762 -0.0099 -179.906 179.4826 -0.4135 -0.0135 179.9781 -179.8624 0.1292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 350 360 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= 29890 NPrTT= 152263 LenC2= 24591 LenP2D= 73772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 8.05D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 Using GEDIIS/GDIIS optimizer. local minimum Step number 83 out of a maximum of 350 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00152 0.00249 0.00341 0.00384 0.00396 0.00480 0.00656 0.00845 0.01029 0.01264 0.01317 0.01593 0.01652 0.01739 0.02107 0.02125 0.02152 0.02158 0.02158 0.02159 0.02162 0.02164 0.02187 0.02203 0.02213 0.02236 0.02240 0.02277 0.02361 0.02427 0.02554 0.02667 0.03551 0.03674 0.04141 0.04406 0.04558 0.04767 0.04843 0.05255 0.05400 0.05545 0.05572 0.05645 0.05701 0.05761 0.05778 0.05877 0.06026 0.06118 0.06305 0.06442 0.06605 0.06670 0.06901 0.07245 0.07290 0.07877 0.07926 0.08883 0.09031 0.09290 0.10153 0.10467 0.11015 0.13117 0.14061 0.14274 0.14852 0.15011 0.15402 0.15707 0.15837 0.15938 0.15971 0.15989 0.15994 0.15998 0.16002 0.16008 0.16019 0.16085 0.16099 0.16323 0.16532 0.16939 0.17541 0.17893 0.18416 0.19289 0.20309 0.20874 0.21110 0.21678 0.21907 0.21982 0.22008 0.22492 0.22788 0.23491 0.23625 0.24010 0.24345 0.25168 0.25263 0.27043 0.27223 0.28061 0.28353 0.29077 0.29704 0.30148 0.30507 0.30869 0.31313 0.32022 0.32146 0.33531 0.33735 0.33843 0.33881 0.34035 0.34051 0.34194 0.34228 0.34254 0.34332 0.34405 0.34418 0.34574 0.34741 0.35002 0.35044 0.35162 0.35255 0.35262 0.35265 0.35271 0.35273 0.35311 0.35364 0.35400 0.35509 0.35518 0.35740 0.36574 0.37148 0.38512 0.40015 0.41604 0.42167 0.42549 0.42635 0.43069 0.43324 0.44295 0.44924 0.46122 0.46520 0.46578 0.46824 0.47700 0.48225 0.48436 0.49126 0.52702 0.53871 0.58389 0.60289 0.67207 0.68836 0.79514 1.12991 RFO step: Lambda=-1.09667613D-07. 1 2 0.00125725 0.00000043 0.00000016 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 2.67512 2.84520 2.77388 1.89938 2.73031 1.97871 2.82063 1.86964 2.78113 2.82164 2.47833 2.42506 3.09426 2.91483 2.87450 2.89173 2.94705 2.08656 2.94796 2.08445 2.93350 2.09120 2.90259 2.08823 2.08524 2.90486 2.08923 2.97884 2.08975 2.08133 2.07890 2.07825 2.07532 2.08265 2.08380 2.08872 2.10072 2.89290 2.88478 2.10430 2.67923 2.67746 2.67811 2.67622 2.66892 2.07452 2.66874 2.07401 2.67000 2.06722 2.66901 2.06900 2.67544 2.07119 2.67264 2.07076 2.67162 2.07007 2.67261 2.07059 2.07137 2.07094 2.09465 1.84454 1.89485 1.92543 1.98593 1.89450 1.86542 2.00917 1.93703 1.87204 1.88642 1.93806 2.03011 1.83662 2.01274 1.75893 1.85404 1.83832 1.92770 1.85126 2.01554 1.93953 1.88479 1.95424 1.97841 1.89502 1.91415 1.84297 1.87208 2.02262 1.85579 1.85877 1.91227 1.90261 1.90884 1.80343 1.93556 1.92216 1.97944 1.91986 1.90173 1.93179 1.92192 1.76340 2.02222 1.93693 1.86908 1.89485 1.90744 1.92599 1.91136 1.91321 1.91087 1.91094 1.92241 1.87840 1.89160 1.91141 1.94896 1.79138 1.93809 1.90593 1.92400 1.98213 1.91918 2.23172 2.03128 2.01949 1.95176 1.83793 1.88405 2.00204 1.89697 1.88665 2.08178 2.12285 2.07842 2.08104 2.12321 2.07851 2.10464 2.08889 2.08962 2.10669 2.08434 2.09214 2.10152 2.10160 2.07985 2.10035 2.08807 2.09473 2.09518 2.09195 2.09604 2.09258 2.09473 2.09588 2.09905 2.07325 2.11089 2.09921 2.09041 2.09356 2.08744 2.09601 2.09973 2.08902 2.09670 2.09746 -1.70874 0.63959 2.68590 -0.79321 1.46546 -2.84596 -1.50329 0.68416 2.72221 1.95997 -0.21684 -2.29528 -2.99089 -0.86433 1.24214 -2.65179 -0.59611 1.52309 1.17757 -2.92043 -0.90827 -0.59744 -2.95423 1.34138 -2.68784 1.23855 -0.74902 1.50034 -0.85645 -2.84402 -0.92360 -3.05306 1.19569 1.12151 -1.00795 -3.04239 -3.10465 1.04908 -0.98536 2.95872 -1.24059 0.86159 0.89591 2.97979 -1.20122 -1.15236 0.93152 3.03370 -1.30982 0.76862 2.89706 0.80025 2.87870 -1.27605 2.88996 -1.31479 0.81365 1.51494 -0.61674 -2.77105 -2.45353 1.69798 -0.45633 -0.52173 -2.65341 1.47547 2.74063 -1.33053 0.68140 -1.45940 0.75263 2.76456 0.72347 2.93550 -1.33575 -2.92180 1.26457 -0.87004 1.16307 -0.93374 -3.06835 -0.83023 -2.92705 1.22153 -2.97613 1.24143 -0.92107 -0.87695 -2.94258 1.17811 1.21137 -0.85426 -3.01676 -1.08395 2.99538 0.85928 0.93607 -1.26779 2.87930 3.08072 0.87686 -1.25924 -2.16005 0.94466 0.04879 -3.12969 2.22038 -0.95809 -2.70713 0.45293 1.48476 -1.63836 -0.62892 2.53114 1.58067 -1.52896 -2.54904 0.62452 -0.42970 2.74386 -3.11104 0.02082 0.01255 -3.13877 3.12195 -0.04195 -0.00120 3.11807 -3.10902 0.02744 0.00143 3.13789 3.10385 -0.04594 -0.00582 3.12757 -0.01139 3.13475 3.13993 0.00289 0.00279 -3.13803 -3.13365 0.00872 -0.01133 3.12773 -3.13088 0.00817 0.00601 -3.14026 -3.12735 0.00957 -0.00121 -3.13918 3.13582 -0.00215 -0.00263 -3.13963 3.13819 0.00119 0.01251 -3.13271 -3.12649 0.01148 -0.00174 3.13526 -3.13865 -0.00165 0.00003 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0.00034 -0.00034 -0.00044 -0.00028 0.00016 0.00017 0.00015 0.00001 -0.00011 -0.00001 0.00048 0.00045 0.00049 -0.00018 0.00001 -0.00007 -0.00029 -0.00036 -0.00043 0.00005 0.00023 0.00012 -0.00008 0.00009 -0.00002 0.00018 0.00036 0.00025 0.00014 0.00035 0.00035 0.00022 0.00043 0.00044 0.00004 0.00025 0.00025 -0.00003 0.00003 0.00001 -0.00026 -0.00020 -0.00023 -0.00018 -0.00012 -0.00015 -0.00021 -0.00019 -0.00022 0.00003 0.00005 0.00002 -0.00001 0.00001 -0.00002 -0.00026 -0.00025 -0.00024 -0.00028 -0.00027 -0.00026 -0.00012 -0.00011 -0.00010 0.00002 0.00005 0.00005 0.00003 0.00006 0.00007 0.00003 0.00006 0.00006 0.00019 0.00029 0.00022 0.00003 0.00013 0.00006 0.00005 0.00015 0.00008 0.00092 0.00074 0.00074 0.00078 0.00060 0.00060 0.00068 0.00050 0.00050 -0.00007 -0.00003 -0.00003 -0.00005 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00035 -0.00030 -0.00044 -0.00040 -0.00052 -0.00048 -0.00010 0.00003 -0.00010 0.00004 0.00012 0.00025 0.00043 0.00026 0.00055 0.00039 0.00036 0.00020 0.00012 0.00006 -0.00001 -0.00007 -0.00016 -0.00023 -0.00002 -0.00009 -0.00013 -0.00016 0.00003 0.00000 0.00011 -0.00003 -0.00006 -0.00020 0.00003 0.00002 0.00008 0.00008 0.00004 0.00000 0.00007 0.00003 0.00005 0.00010 0.00012 0.00017 0.00002 0.00004 0.00016 0.00018 0.00000 -0.00003 0.00000 -0.00003 -0.00008 -0.00012 -0.00004 -0.00007 -0.00003 -0.00001 -0.00009 -0.00006 0.00005 0.00009 0.00003 0.00007 2.67523 2.84507 2.77385 1.89942 2.73033 1.97892 2.82072 1.86967 2.78113 2.82141 2.47841 2.42502 3.09415 2.91481 2.87455 2.89185 2.94704 2.08657 2.94803 2.08446 2.93349 2.09120 2.90263 2.08823 2.08523 2.90486 2.08923 2.97885 2.08976 2.08132 2.07890 2.07824 2.07526 2.08269 2.08379 2.08874 2.10073 2.89286 2.88484 2.10434 2.67926 2.67743 2.67808 2.67625 2.66890 2.07453 2.66877 2.07401 2.67005 2.06724 2.66900 2.06899 2.67546 2.07119 2.67263 2.07076 2.67160 2.07007 2.67264 2.07060 2.07137 2.07094 2.09475 1.84459 1.89469 1.92543 1.98619 1.89470 1.86537 2.00916 1.93708 1.87204 1.88624 1.93816 2.02986 1.83661 2.01282 1.75902 1.85406 1.83834 1.92768 1.85126 2.01555 1.93952 1.88478 1.95437 1.97832 1.89495 1.91421 1.84292 1.87208 2.02268 1.85575 1.85889 1.91211 1.90268 1.90880 1.80351 1.93544 1.92216 1.97943 1.91981 1.90182 1.93173 1.92197 1.76350 2.02216 1.93686 1.86916 1.89486 1.90744 1.92598 1.91140 1.91317 1.91086 1.91095 1.92246 1.87833 1.89159 1.91145 1.94894 1.79136 1.93820 1.90581 1.92413 1.98209 1.91913 2.23162 2.03136 2.01951 1.95195 1.83789 1.88416 2.00191 1.89694 1.88657 2.08171 2.12289 2.07843 2.08115 2.12310 2.07851 2.10467 2.08883 2.08964 2.10669 2.08435 2.09214 2.10146 2.10166 2.07984 2.10036 2.08806 2.09474 2.09515 2.09199 2.09604 2.09259 2.09470 2.09590 2.09910 2.07334 2.11075 2.09921 2.09040 2.09357 2.08743 2.09599 2.09975 2.08901 2.09671 2.09746 -1.70826 0.64005 2.68624 -0.79355 1.46503 -2.84624 -1.50313 0.68433 2.72237 1.95998 -0.21695 -2.29529 -2.99042 -0.86388 1.24262 -2.65197 -0.59610 1.52302 1.17728 -2.92079 -0.90869 -0.59739 -2.95400 1.34150 -2.68793 1.23864 -0.74904 1.50053 -0.85609 -2.84377 -0.92346 -3.05271 1.19605 1.12173 -1.00752 -3.04195 -3.10461 1.04932 -0.98511 2.95869 -1.24056 0.86160 0.89565 2.97958 -1.20144 -1.15254 0.93139 3.03355 -1.31004 0.76843 2.89684 0.80028 2.87875 -1.27603 2.88994 -1.31477 0.81363 1.51468 -0.61699 -2.77129 -2.45381 1.69771 -0.45659 -0.52185 -2.65352 1.47537 2.74065 -1.33048 0.68146 -1.45937 0.75269 2.76463 0.72350 2.93555 -1.33569 -2.92161 1.26486 -0.86982 1.16310 -0.93361 -3.06829 -0.83018 -2.92689 1.22161 -2.97521 1.24217 -0.92033 -0.87617 -2.94198 1.17871 1.21204 -0.85377 -3.01626 -1.08402 2.99535 0.85926 0.93602 -1.26780 2.87930 3.08066 0.87684 -1.25925 -2.16040 0.94435 0.04834 -3.13009 2.21986 -0.95857 -2.70724 0.45296 1.48466 -1.63832 -0.62880 2.53139 1.58110 -1.52869 -2.54849 0.62491 -0.42934 2.74406 -3.11093 0.02088 0.01254 -3.13884 3.12179 -0.04218 -0.00123 3.11798 -3.10915 0.02728 0.00146 3.13789 3.10396 -0.04597 -0.00587 3.12738 -0.01137 3.13477 3.14001 0.00297 0.00283 -3.13803 -3.13358 0.00874 -0.01128 3.12783 -3.13077 0.00834 0.00603 -3.14022 -3.12719 0.00974 -0.00121 -3.13921 3.13582 -0.00218 -0.00272 -3.13975 3.13815 0.00112 0.01248 -3.13272 -3.12658 0.01142 -0.00169 3.13534 -3.13861 -0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.006329 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.342888e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 9 14 10 47 11 48 13 49 17 19 18 18 9 12 15 16 10 32 11 33 13 34 17 35 36 14 37 18 38 39 40 41 42 43 44 45 46 20 21 50 22 24 23 25 26 51 27 52 28 53 29 54 30 55 31 56 30 57 31 58 59 60 1.4156 1.5056 1.4679 1.0051 1.4448 1.0471 1.4926 0.9894 1.4717 1.4931 1.3115 1.2833 1.6374 1.5425 1.5211 1.5302 1.5595 1.1042 1.56 1.103 1.5523 1.1066 1.536 1.105 1.1035 1.5372 1.1056 1.5763 1.1058 1.1014 1.1001 1.0998 1.0982 1.1021 1.1027 1.1053 1.1117 1.5309 1.5266 1.1135 1.4178 1.4169 1.4172 1.4162 1.4123 1.0978 1.4122 1.0975 1.4129 1.0939 1.4124 1.0949 1.4158 1.096 1.4143 1.0958 1.4138 1.0954 1.4143 1.0957 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 11 13 17 9 9 9 12 12 15 1 1 1 8 8 10 2 2 2 9 9 11 3 3 3 10 10 13 8 8 8 17 17 35 4 4 4 11 11 14 1 1 1 13 13 18 8 8 8 39 39 40 8 8 8 42 42 43 5 5 5 12 12 45 6 6 7 5 5 5 20 20 21 19 19 22 19 19 23 20 20 26 21 21 27 20 20 28 21 21 29 22 22 30 23 23 31 24 24 30 25 25 31 26 26 28 27 27 29 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 28 28 28 29 29 29 30 30 30 31 31 31 14 47 48 49 19 12 15 16 15 16 16 8 10 32 10 32 32 9 11 33 11 33 33 10 13 34 13 34 34 17 35 36 35 36 36 11 14 37 14 37 37 13 18 38 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 12 45 46 45 46 46 7 14 14 20 21 50 21 50 50 22 24 24 23 25 25 26 51 51 27 52 52 28 53 53 29 54 54 30 55 55 31 56 56 30 57 57 31 58 58 28 59 59 29 60 60 120.0146 105.6845 108.567 110.319 113.7853 108.5469 106.8808 115.1171 110.9837 107.26 108.0838 111.0426 116.3165 105.2305 115.3218 100.7792 106.2288 105.3282 110.449 106.0692 115.4822 111.1267 107.9906 111.9694 113.3545 108.5767 109.673 105.5942 107.2624 115.8876 106.329 106.4998 109.565 109.0118 109.3685 103.3288 110.8997 110.1314 113.4135 110.0001 108.9612 110.6836 110.118 101.0354 115.8648 110.9778 107.0903 108.5668 109.288 110.3508 109.5129 109.6187 109.485 109.4886 110.1458 107.6244 108.3808 109.5159 111.6671 102.6387 111.0442 109.202 110.2372 113.5677 109.9611 127.8683 116.3837 115.7081 111.8277 105.3055 107.9483 114.7086 108.6885 108.0973 119.2771 121.6302 119.0844 119.2345 121.651 119.0896 120.5868 119.6844 119.7265 120.7047 119.4239 119.8708 120.4083 120.4129 119.1666 120.3412 119.6378 120.0193 120.0452 119.8602 120.0941 119.8957 120.0189 120.0853 120.2667 118.7883 120.9448 120.2759 119.7715 119.952 119.6015 120.0925 120.3057 119.6918 120.1319 120.1757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 9 9 9 47 47 47 48 48 48 49 49 49 19 19 19 17 17 17 12 12 12 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 9 9 9 12 12 12 16 16 16 9 9 9 12 12 12 15 15 15 1 1 1 8 8 8 32 32 32 2 2 2 9 9 9 33 33 33 3 3 3 10 10 10 34 34 34 8 8 8 35 35 35 36 36 36 4 4 4 11 11 11 37 37 37 1 1 13 13 38 38 5 5 21 21 50 50 5 5 20 20 50 50 19 19 24 24 19 19 22 22 19 19 25 25 19 19 23 23 20 20 51 51 21 21 52 52 20 20 53 53 21 21 54 54 22 22 55 55 23 23 56 56 24 24 57 57 25 25 58 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 9 9 9 14 14 14 10 10 10 11 11 11 13 13 13 17 17 17 19 19 19 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 8 10 32 13 18 38 9 11 33 10 13 34 11 14 37 12 45 46 20 21 50 1 10 32 1 10 32 1 10 32 17 35 36 17 35 36 17 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 2 11 33 2 11 33 2 11 33 3 13 34 3 13 34 3 13 34 4 14 37 4 14 37 4 14 37 5 45 46 5 45 46 5 45 46 1 18 38 1 18 38 1 18 38 6 7 6 7 6 7 22 24 22 24 22 24 23 25 23 25 23 25 26 51 26 51 28 53 28 53 27 52 27 52 29 54 29 54 30 55 30 55 31 56 31 56 30 57 30 57 31 58 31 58 28 59 28 59 29 60 29 60 26 59 26 59 27 60 27 -97.9035 36.6459 153.8909 -45.4477 83.9649 -163.0615 -86.132 39.1993 155.9714 112.2981 -12.424 -131.5097 -171.3656 -49.5227 71.1692 -151.9364 -34.1546 87.2666 67.4698 -167.3283 -52.0398 -34.2306 -169.2649 76.8556 -154.002 70.9637 -42.9158 85.9634 -49.0709 -162.9504 -52.9183 -174.9274 68.5081 64.2576 -57.7515 -174.316 -177.8833 60.1076 -56.4569 169.5221 -71.0806 49.3657 51.3319 170.7291 -68.8246 -66.0253 53.3719 173.8182 -75.0474 44.0386 165.9892 45.8512 164.9371 -73.1123 165.5823 -75.3318 46.6189 86.7995 -35.3366 -158.7692 -140.577 97.287 -26.1457 -29.8929 -152.029 84.5384 157.0263 -76.2338 39.0416 -83.6175 43.1224 158.3978 41.4518 168.1916 -76.533 -167.4069 72.4545 -49.8497 66.6392 -53.4994 -175.8036 -47.5688 -167.7074 69.9884 -170.5196 71.1285 -52.7734 -50.2455 -168.5974 67.5007 69.4061 -48.9458 -172.8477 -62.1056 171.6224 49.2333 53.6331 -72.6389 164.972 176.5121 50.2401 -72.149 -123.7619 54.1249 2.7952 -179.318 127.2184 -54.8948 -155.1074 25.951 85.0706 -93.8711 -36.0347 145.0237 90.5657 -87.6027 -146.0491 35.7826 -24.6201 157.2116 -178.2497 1.1928 0.7192 -179.8383 178.8746 -2.4038 -0.069 178.6525 -178.1339 1.5719 0.0818 179.7876 177.8377 -2.6323 -0.3332 179.1968 -0.6529 179.608 179.9049 0.1657 0.1599 -179.796 -179.5447 0.4995 -0.6489 179.2055 -179.3863 0.4681 0.3445 -179.9236 -179.1837 0.5482 -0.0693 -179.8618 179.6693 -0.1233 -0.151 -179.8877 179.8048 0.0681 0.7168 -179.4911 -179.1345 0.6576 -0.0997 179.6369 -179.8311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 402.24859999999967 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0.00229 -0.02506 0.01223 0.00051 -0.00069 0.00118 0.00027 0.01289 0.00091 0.00024 0.00037 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -5.1366 14.1661 -10.3155 18.2613 -190.1716 -180.2296 -196.3793 36.8749 -19.1019 17.1829 -1.2448 8.6973 -7.4525 36.8749 -19.1019 17.1829 -139.2894 99.5958 -39.3581 -14.3503 114.9913 -37.1347 -131.5406 34.1300 -61.3436 40.0913 -13095.3801 -3394.1824 -2133.5936 372.9170 29.8345 353.5780 123.5792 -177.2902 173.9673 -3342.7767 -2807.2278 -938.3932 162.2602 -80.7757 102.9976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.24859999999967 AuxInfo=1/0/N:15,16,30,31,26,28,27,29,22,24,23,25,12,17,20,21,11,13,10,19,14,9,18,8,3,4,2,6,7,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,23.3,24.4,28.1,29.1/rA:60OOOOOO1O1N4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s9;s3s10;s8;s4s11;s1s13;s8;s8;s5s12;s6s7s14;s5;s19;s19;s20;s21;s20;s21;s22;s23;s24;s25;s26s28;s27s29;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;s4;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2577596 0.0826534 0.0749755 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= 352 352 352 352 352 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 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 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 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 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= 29890 NPrTT= 152263 LenC2= 24632 LenP2D= 74021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 9.01D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 346 346 346 346 346 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1472.48902024495 -1470.05576461591 2.433255629045 -1472.33719883209 -2.281434216181 -1471.26094614260 1.076252689488 -1473.09228688404 -1.831340741441 -1473.07623088188 0.016056002160 -1473.10853779233 -0.032306910454 -1473.11725072428 -0.008712931950 -1473.11739846645 -0.000147742170 -1473.11744461342 -0.000046146963 -1473.11749009091 -0.000045477495 -1473.11752710636 -0.000037015445 -1473.11751533317 0.000011773191 -1473.11753061822 -0.000015285053 -1473.11753108195 -0.000000463730 -1473.11753110721 -0.000000025264 -1473.11753110798 -0.000000000764 -1473.11753110811 -0.000000000136 -1473.11753110814 -0.000000000025 -1473.11753111 19 1.468468485306e+03 -1.002587533110e+04 3.791866034393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429358 IEndB= 429358 NGot= 939524096 MDV= 939247171 LenX= 939247171 LenY= 939111306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02088771e+00 5.57337776e+00 -4.05844711e+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 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033027780 0.055943287 0.012584814 0.005418884 0.004182944 -0.029186490 -0.007180792 0.031202538 0.007108088 0.026923185 -0.025860076 -0.006383499 0.004439055 0.017582925 0.038383601 0.021900376 0.021275074 0.028565623 -0.023773934 -0.037445250 -0.002741028 -0.008701228 0.025097058 0.013515035 0.029186660 -0.014559519 -0.003468381 0.015129638 -0.001119581 0.006889834 0.001494399 -0.008872886 0.005239577 -0.004708436 -0.000611299 0.007550915 -0.001930619 0.005073032 -0.015439024 0.021004149 -0.010401903 -0.002736232 0.001536277 0.000842001 -0.000718470 -0.009895341 0.006409457 0.008768986 0.000367606 0.010041576 -0.004824963 -0.010803363 -0.007632411 0.006389407 -0.014063516 -0.007177213 -0.018951614 -0.013235956 0.023283666 0.001892723 0.036521415 0.003586523 -0.005731279 -0.002603117 -0.007256599 -0.014448214 -0.012947615 -0.000106378 -0.011236224 0.007787520 -0.013185282 0.015433878 -0.001187624 0.000219525 0.021426681 -0.003781517 -0.006935968 -0.011280422 -0.009893483 -0.001833915 -0.007946291 0.008255453 -0.007860542 0.010487062 -0.001972457 0.000820452 0.011347918 0.004079555 -0.012165362 -0.002621603 -0.012540736 0.000548542 0.005925411 -0.009522311 -0.002583732 -0.010664707 -0.000539247 0.008293510 0.000755341 0.002071337 -0.005486430 -0.012265064 0.000028649 0.004788766 -0.001544800 0.002945448 -0.005140545 0.001225395 -0.003363192 -0.001070352 0.006671297 -0.002595883 -0.005169478 -0.009554331 -0.003788306 0.001250018 0.001278608 0.003927637 -0.000786349 -0.000979153 -0.000359178 -0.001070408 -0.002655712 0.005017591 -0.004857212 -0.000033103 0.004914382 -0.005113240 -0.000094439 -0.004901662 0.003795610 0.000129089 0.003400334 -0.014069329 -0.000986107 0.001236666 0.005265964 -0.012205776 -0.010325791 -0.017933686 -0.002719277 0.008775429 -0.003527362 0.012809005 -0.005300644 -0.001467995 -0.016161767 -0.003029740 0.000767326 -0.012193762 -0.004361263 0.004799156 -0.004079636 0.002493039 -0.000133930 -0.006769046 0.000297843 0.006051899 0.003479261 0.006875107 0.001100052 -0.000418074 -0.001779261 -0.003588651 -0.005571950 -0.005330787 -0.000420811 -0.003844441 0.005906272 -0.001584083 0.004272566 -0.000872514 0.000480088 0.006479260 0.002503243 -0.005883045 -0.000647818 -0.006119851 0.000209835 0.002493324 0.055943287 0.011860818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.23359140224 -1473.23361669667 -0.000025294434 -1473.23361627353 0.000000423141 -1473.23361693434 -0.000000660809 -1473.23361694150 -0.000000007160 -1473.23361694904 -0.000000007544 -1473.23361694997 -0.000000000930 -1473.23361694998 -0.000000000009 -1473.23361695011 -0.000000000126 -1473.23361695 9 1.466121530952e+03 -1.003993758933e+04 3.801125202914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429358 IEndB= 429358 NGot= 939524096 MDV= 939247171 LenX= 939247171 LenY= 939111306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810956 -18.795974 -18.778597 -18.762534 -18.732579 -18.716004 -18.711255 -14.145047 -10.029619 -9.988843 -9.982760 -9.977924 -9.976519 -9.972260 -9.968095 -9.966051 -9.963049 -9.962975 -9.951024 -9.918644 -9.915732 -9.910520 -9.910039 -9.909736 -9.908175 -9.907875 -9.907834 -9.906311 -9.905594 -9.902228 -9.898752 -0.998549 -0.959374 -0.946588 -0.939338 -0.934488 -0.930926 -0.907934 -0.857266 -0.785366 -0.774152 -0.733418 -0.728603 -0.715525 -0.706202 -0.698963 -0.678360 -0.674110 -0.672454 -0.644900 -0.628586 -0.615562 -0.599217 -0.573685 -0.553145 -0.543279 -0.541333 -0.532286 -0.517645 -0.509535 -0.499730 -0.495137 -0.487513 -0.474542 -0.471107 -0.463136 -0.456598 -0.453357 -0.452242 -0.439393 -0.429721 -0.423840 -0.421625 -0.415377 -0.407358 -0.406429 -0.396091 -0.394089 -0.392427 -0.386671 -0.385827 -0.381064 -0.376014 -0.372642 -0.370306 -0.368846 -0.366488 -0.361149 -0.353593 -0.351089 -0.343858 -0.328917 -0.326746 -0.321591 -0.319594 -0.312572 -0.309670 -0.308190 -0.300332 -0.296842 -0.285100 -0.284020 -0.277661 -0.262262 -0.253118 -0.235945 -0.233043 -0.231455 -0.225456 -0.223510 -0.215251 -0.213227 -0.201248 -0.188057 -0.180880 -0.053283 -0.041212 -0.039787 -0.033172 -0.032146 -0.013029 0.003456 0.018893 0.033366 0.035159 0.045386 0.047866 0.062384 0.069033 0.075419 0.077409 0.083557 0.091959 0.093529 0.097369 0.097570 0.104754 0.106325 0.111945 0.118968 0.120013 0.124040 0.129772 0.132713 0.133367 0.134638 0.138324 0.139876 0.147822 0.149983 0.152607 0.157138 0.158996 0.161536 0.163099 0.166928 0.173020 0.176332 0.183296 0.185723 0.191940 0.199408 0.201866 0.205292 0.211996 0.215287 0.217342 0.223743 0.225881 0.231259 0.237196 0.243017 0.248415 0.251845 0.257744 0.260613 0.263125 0.267884 0.270704 0.278831 0.279239 0.283940 0.290021 0.293932 0.297494 0.305079 0.312266 0.314701 0.317864 0.324467 0.325490 0.329341 0.333267 0.339058 0.347362 0.349199 0.353534 0.353991 0.361319 0.362743 0.366169 0.367504 0.370510 0.373920 0.378236 0.384915 0.387538 0.391012 0.395181 0.396486 0.398464 0.400276 0.409260 0.413859 0.417340 0.427852 0.431098 0.432972 0.438166 0.442730 0.448036 0.455778 0.460020 0.465093 0.472629 0.479537 0.485618 0.490576 0.494955 0.504691 0.512533 0.518796 0.524207 0.533979 0.543071 0.552324 0.558683 0.564683 0.576084 0.586921 0.599768 0.613986 0.619255 0.620664 0.621913 0.626161 0.630427 0.642069 0.644253 0.653616 0.663407 0.676165 0.686785 0.690258 0.710101 0.728253 0.733258 0.743878 0.749692 0.765709 0.775971 0.792771 0.795970 0.810292 0.826751 0.830045 0.844264 0.852381 0.857475 0.868428 0.870708 0.888603 0.892393 0.907196 0.913879 0.915988 0.926023 0.927499 0.935381 0.944429 0.950406 0.964657 0.966525 0.977332 0.979909 0.991247 0.995487 0.998782 1.014422 1.024344 1.034816 1.043246 1.046956 1.061105 1.061720 1.064495 1.080824 1.087810 1.092222 1.101283 1.110541 1.125045 1.132429 1.141083 1.149571 1.154672 1.164394 1.177409 1.189549 1.195732 1.210559 1.211782 1.236248 1.249129 1.267917 1.293897 1.299876 1.311224 1.316648 1.343044 1.349860 1.355601 1.370979 1.397783 1.403789 1.436788 1.460143 1.514065 1.548479 1.581356 1.656997 1.699842 1.755977 1.771098 1.783166 1.813385 1.932369 22.295443 22.382593 22.391795 22.440507 22.495694 22.522600 22.543510 22.551854 22.561223 22.564731 22.572489 22.574689 22.580528 22.615194 22.629205 22.640704 22.643304 22.664634 22.678944 22.688431 22.694294 22.778097 22.789336 31.454117 41.479734 41.517767 41.537934 41.552308 41.572664 41.601273 41.642417 29.116000 29.118507 29.117430 29.117783 29.117215 29.117370 29.117611 22.049732 15.958843 15.957326 15.955880 15.958219 15.958681 15.957338 15.958017 15.957846 15.955648 15.958636 15.954744 15.954277 15.954344 15.954674 15.955701 15.956319 15.955328 15.955750 15.955372 15.956155 15.954328 15.955483 15.953888 2.296830 2.478298 2.390825 2.413796 2.529759 2.085337 2.519401 2.820345 1.503160 1.494455 1.524365 1.728258 1.799120 1.562420 1.555691 1.601726 1.630623 1.621122 1.618490 1.610676 1.671294 1.642647 1.522785 1.412430 1.476455 1.499672 1.691776 1.457998 1.401935 1.322663 1.361628 1.249049 1.788364 1.060979 1.325822 1.203892 1.455866 1.301510 1.583130 1.417564 1.448754 1.318172 1.333400 1.401304 1.253220 1.375457 1.334827 1.411361 1.524680 1.347239 1.276213 1.208159 1.778840 1.416903 1.453798 1.444427 1.528481 1.395876 1.772898 1.718473 2.157364 1.121215 1.482188 1.367979 1.376518 2.101946 1.553118 1.395065 1.428293 2.276405 2.232298 2.036460 2.205939 2.290345 2.282115 1.242362 1.458373 1.209665 1.589254 1.504658 2.294579 2.359677 2.404861 2.451012 1.537054 1.372403 1.408254 1.531469 2.144208 2.180431 1.773354 1.912452 1.819786 1.618675 1.627547 1.942819 1.730373 1.480381 1.567477 1.732865 1.760874 1.551364 1.492448 1.271102 1.714712 1.298424 1.412206 1.484841 1.623544 1.580921 1.574643 1.234071 1.334795 1.363992 1.426832 1.434087 1.735902 1.481185 1.457780 1.420176 1.674439 1.466066 1.788853 1.620535 1.722818 1.800183 1.710932 1.781358 1.588282 1.536487 1.750493 1.760348 1.728086 1.124851 1.851872 1.730524 1.906606 1.488121 1.535351 1.553283 1.310610 1.298922 1.719500 1.758925 1.447383 1.890895 1.690920 1.808133 1.449573 1.633541 1.518468 1.501359 1.629155 1.887838 1.879600 1.814092 1.786132 1.666753 1.452687 1.725139 1.663306 1.676050 1.742970 1.714887 1.948038 1.735362 1.780196 1.722078 1.711853 1.692561 1.968521 1.983658 1.727348 1.742238 1.583118 1.586979 1.768131 2.562083 1.991804 2.070858 1.757058 1.832126 2.122122 1.693253 2.033877 2.116264 2.049462 1.843975 2.191460 2.188129 1.916434 2.110076 1.879544 1.913828 1.916931 1.961770 1.991268 2.080232 2.072737 1.964334 1.881666 1.986842 2.290824 2.259974 2.195897 1.955234 1.934235 1.940187 2.008411 2.327662 1.904418 2.625591 2.667412 2.413036 2.851413 2.575669 2.429479 2.274144 2.133348 2.165875 2.089360 2.537285 2.491018 2.531563 2.513983 2.498332 2.420397 2.320662 2.548673 2.445163 2.746980 2.794794 2.646085 2.732079 2.789251 2.622514 2.756611 2.773992 2.995217 2.765407 2.821454 2.843653 2.867156 2.943826 2.844933 2.857470 2.957607 2.898202 2.892096 2.877204 2.815882 2.895715 2.918089 2.893548 2.937824 2.955372 2.946252 2.957561 2.996626 2.966549 3.014591 2.784632 2.973949 2.884195 2.946873 2.761276 2.907170 2.820801 2.890013 2.947680 2.980322 2.677623 2.797330 2.805541 2.832169 2.721934 2.906701 2.720837 2.722165 2.772581 2.810835 3.008837 2.908720 2.802097 2.952981 2.952435 2.969727 2.970989 2.807387 2.905447 2.945137 3.111835 2.970674 3.372805 3.018364 3.331088 3.068721 3.200312 4.363828 4.836511 5.006903 4.903158 5.191000 5.213128 5.098472 5.407879 57.409029 57.405877 57.413552 57.402004 57.399904 57.403399 57.408996 57.406281 57.406224 57.406017 57.401850 57.400884 57.397244 57.389604 57.384858 57.398407 57.380985 57.396188 57.395735 57.385372 57.399176 57.381593 57.384392 80.068658 105.848683 105.846320 105.844847 105.842940 105.845251 105.842686 105.838912 1.466121530952D+03 PT100021.200S 2017-09-14T02:22:47.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85932 0.94093 0.91478 1.30084 1.05957 1.08629 0.40599 0.22282 0.28262 1.13229 0.85946 0.94291 0.91222 1.29389 1.07753 1.09436 0.46670 0.26881 0.36424 1.13223 0.85957 0.93576 0.91006 1.16601 1.20463 1.10791 0.36252 0.44016 0.31322 1.13229 0.85946 0.94484 0.90025 1.25471 1.19759 1.01272 0.44747 0.42925 0.20100 1.13224 0.85943 0.93058 0.93677 0.98495 1.27877 1.19587 0.16254 0.41439 0.37887 1.13245 0.85930 0.96271 0.84424 1.08640 1.18295 1.13190 0.39861 0.43394 0.32529 1.13245 0.85930 0.96192 0.84867 1.05651 1.05406 1.28846 0.38703 0.28556 0.48867 1.15944 0.83074 0.82688 0.80520 1.00698 1.00163 0.99461 0.19990 0.14606 0.15325 1.17441 0.81381 0.74708 0.56008 0.92295 0.77628 0.84904 0.08549 -0.02272 0.14734 1.17433 0.81387 0.74011 0.56954 0.89984 0.91870 0.77325 -0.01029 0.19402 0.07445 1.17437 0.81394 0.74209 0.59045 0.91546 0.85209 0.81234 0.20642 0.05234 0.03759 1.17433 0.81401 0.73778 0.65469 0.74163 0.97104 0.92115 0.03077 0.21995 0.15400 1.17439 0.81393 0.74663 0.57316 0.92251 0.80540 0.85011 0.12880 0.04712 0.18685 1.17442 0.81369 0.76206 0.55772 0.85580 0.75769 0.97630 0.04059 0.03329 0.22785 1.17427 0.81416 0.73880 0.70709 0.98067 0.92068 0.78079 0.20779 0.19061 0.07834 1.17428 0.81412 0.74033 0.71363 0.88590 0.88341 0.90934 0.10472 0.15134 0.19866 1.17423 0.81407 0.73951 0.63294 0.78554 0.97755 0.89208 0.01546 0.14131 0.12934 1.17445 0.81394 0.79641 0.17848 0.80608 0.85488 0.85636 0.17414 0.14696 0.15831 1.17431 0.81383 0.73488 0.68997 0.84832 0.87577 0.88047 0.02137 0.09240 0.16886 1.17431 0.81387 0.75497 0.35064 0.83389 0.88703 0.90942 0.12307 -0.12250 -0.15856 1.17432 0.81382 0.75654 0.36844 0.90005 0.78962 0.93405 -0.18614 0.20938 -0.24034 1.17431 0.81402 0.74929 0.53442 0.83278 0.91513 0.90288 0.21422 0.11849 0.18412 1.17431 0.81401 0.75103 0.52734 0.92937 0.77951 0.94101 0.04467 0.23976 0.21848 1.17430 0.81397 0.74942 0.53501 0.82542 0.91829 0.90955 0.19254 0.06669 0.20489 1.17432 0.81397 0.75114 0.54183 0.94985 0.76380 0.93105 0.13060 0.22466 0.11605 1.17438 0.81409 0.75571 0.51279 0.81384 0.90500 0.90624 0.15842 0.05467 0.14265 1.17438 0.81409 0.75522 0.51024 0.93770 0.75722 0.93078 0.10812 0.24102 0.01749 1.17439 0.81405 0.75784 0.54432 0.81454 0.90237 0.90511 0.19214 0.04621 0.09836 1.17438 0.81408 0.75600 0.51215 0.92418 0.75261 0.94702 -0.04488 0.24290 0.15549 1.17438 0.81412 0.75568 0.53238 0.81381 0.92479 0.88708 0.17001 0.16377 0.02119 1.17438 0.81413 0.75574 0.51988 0.94383 0.76043 0.92173 0.12061 0.23707 -0.00338 0.52171 0.23046 0.52579 0.23878 0.51745 0.20405 0.51358 0.22255 0.50550 0.16171 0.51521 0.15031 0.51575 0.24967 0.51095 0.21604 0.51234 0.23217 0.51049 0.20786 0.50084 0.16114 0.51053 0.22534 0.51345 0.25513 0.52449 0.19933 0.52705 0.25413 0.49850 0.17187 0.49024 0.13597 0.50684 0.19521 0.52315 0.28245 0.52198 0.24548 0.52158 0.24895 0.51675 0.20016 0.51730 0.22121 0.52089 0.24695 0.52070 0.24691 0.51254 0.18965 0.52039 0.24517 0.51897 0.23419 0.52014 0.24415 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O O O O 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 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 -0.205472 -0.412411 -0.432081 -0.379591 -0.274421 -0.357803 -0.362619 -0.124692 -0.053764 -0.147815 -0.197078 -0.419343 -0.248894 -0.199398 -0.593198 -0.575733 -0.302027 0.039988 -0.300177 0.433861 0.480254 -0.439676 -0.419500 -0.390088 -0.397271 -0.237784 -0.246253 -0.249340 -0.233910 -0.257198 -0.244430 0.247824 0.235436 0.278498 0.263871 0.332793 0.334481 0.234576 0.273011 0.255484 0.281648 0.338019 0.264126 0.231421 0.276184 0.218812 0.329632 0.373786 0.297957 0.194399 0.232545 0.229467 0.283082 0.261489 0.232151 0.232388 0.297810 0.234432 0.246835 0.235709 0.00000 -18.71600 -18.71126 -14.14505 -10.02962 -9.98884 -9.98276 -9.97792 -9.97652 -9.97226 -9.96809 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0.04787 0.06238 0.06903 0.07542 0.07741 0.08356 0.09196 0.09353 0.09737 0.09757 0.10475 0.10633 0.11195 0.11897 0.12001 0.12404 0.12977 0.13271 0.13337 0.13464 0.13832 0.13988 0.14782 0.14998 0.15261 0.15714 0.15900 0.16154 0.16310 0.16693 0.17302 0.17633 0.18330 0.18572 0.19194 0.19941 0.20187 0.20529 0.21200 0.21529 0.21734 0.22374 0.22588 0.23126 0.23720 0.24302 0.24841 0.25185 0.25774 0.26061 0.26312 0.26788 0.27070 0.27883 0.27924 0.28394 0.29002 0.29393 0.29749 0.30508 0.31227 0.31470 0.31786 0.32447 0.32549 0.32934 0.33327 0.33906 0.34736 0.34920 0.35353 0.35399 0.36132 0.36274 0.36617 0.36750 0.37051 0.37392 0.37824 0.38492 0.38754 0.39101 0.39518 0.39649 0.39846 0.40028 0.40926 0.41386 0.41734 0.42785 0.43110 0.43297 0.43817 0.44273 0.44804 0.45578 0.46002 0.46509 0.47263 0.47954 0.48562 0.49058 0.49495 0.50469 0.51253 0.51880 0.52421 0.53398 0.54307 0.55232 0.55868 0.56468 0.57608 0.58692 0.59977 0.61399 0.61926 0.62066 0.62191 0.62616 0.63043 0.64207 0.64425 0.65362 0.66341 0.67617 0.68679 0.69026 0.71010 0.72825 0.73326 0.74388 0.74969 0.76571 0.77597 0.79277 0.79597 0.81029 0.82675 0.83004 0.84426 0.85238 0.85747 0.86843 0.87071 0.88860 0.89239 0.90720 0.91388 0.91599 0.92602 0.92750 0.93538 0.94443 0.95041 0.96466 0.96653 0.97733 0.97991 0.99125 0.99549 0.99878 1.01442 1.02434 1.03482 1.04325 1.04696 1.06111 1.06172 1.06449 1.08082 1.08781 1.09222 1.10128 1.11054 1.12504 1.13243 1.14108 1.14957 1.15467 1.16439 1.17741 1.18955 1.19573 1.21056 1.21178 1.23625 1.24913 1.26792 1.29390 1.29988 1.31122 1.31665 1.34304 1.34986 1.35560 1.37098 1.39778 1.40379 1.43679 1.46014 1.51407 1.54848 1.58136 1.65700 1.69984 1.75598 1.77110 1.78317 1.81339 1.93237 22.29544 22.38259 22.39179 22.44051 22.49569 22.52260 22.54351 22.55185 22.56122 22.56473 22.57249 22.57469 22.58053 22.61519 22.62921 22.64070 22.64330 22.66463 22.67894 22.68843 22.69429 22.77810 22.78934 31.45412 41.47973 41.51777 41.53793 41.55231 41.57266 41.60127 41.64242 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81096 -18.79597 -18.77860 -18.76253 -18.73258 -18.71600 -18.71126 -14.14505 -10.02962 -9.98884 -9.98276 -9.97792 -9.97652 -9.97226 -9.96809 -9.96605 -9.96305 -9.96297 -9.95102 -9.91864 -9.91573 -9.91052 -9.91004 -9.90974 -9.90817 -9.90787 -9.90783 -9.90631 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85932 0.94575 0.90867 1.18709 1.02649 1.20717 0.38791 0.19400 0.36593 1.13234 0.85946 0.94282 0.92055 1.33307 1.08644 1.02091 0.52726 0.28222 0.33836 1.13230 0.85949 0.93582 0.92074 1.28866 1.18158 0.98068 0.50695 0.45928 0.20843 1.13231 0.85954 0.93615 0.92728 1.30352 1.07004 1.07107 0.50587 0.31285 0.37866 1.13244 0.85928 0.94601 0.93651 1.00453 1.19573 1.19335 0.22766 0.38291 0.40030 1.13244 0.85931 0.95298 0.88624 1.08925 1.08319 1.22627 0.28893 0.42567 0.44567 1.13250 0.85922 0.96303 0.88294 1.05241 1.08230 1.24379 0.26246 0.42598 0.43737 1.15956 0.83069 0.83044 0.80322 0.99307 0.97888 0.98403 0.19986 0.18405 0.16261 1.17463 0.81374 0.75405 0.60430 0.92372 0.69862 0.85205 0.09335 0.01062 0.11423 1.17444 0.81396 0.73723 0.60311 0.85665 0.94426 0.74614 0.02476 0.22500 0.05334 1.17441 0.81402 0.73747 0.57638 0.92023 0.83125 0.80497 0.19112 0.01995 0.07267 1.17437 0.81394 0.73681 0.66469 0.73274 0.97009 0.91329 0.02409 0.22437 0.11558 1.17445 0.81401 0.74170 0.60296 0.91836 0.87348 0.75145 0.08785 0.13659 0.07550 1.17451 0.81385 0.74909 0.60645 0.81878 0.86995 0.84416 0.06142 0.16158 0.09590 1.17428 0.81422 0.73641 0.70081 0.97538 0.80361 0.89753 0.20635 0.11314 0.16491 1.17428 0.81411 0.73433 0.75327 0.92844 0.95948 0.79049 0.17990 0.19069 0.10470 1.17436 0.81412 0.73903 0.65660 0.75484 0.97197 0.87475 0.03222 0.17977 0.11970 1.17459 0.81403 0.79532 0.25194 0.84721 0.75723 0.84797 0.04233 0.18822 0.16365 1.17444 0.81382 0.73352 0.72936 0.82832 0.81326 0.91254 0.05786 0.07619 0.17689 1.17438 0.81391 0.75170 0.42198 0.83347 0.88590 0.86990 0.04821 -0.13324 -0.06890 1.17439 0.81387 0.75581 0.39811 0.87369 0.83477 0.87635 -0.10424 0.02380 -0.14051 1.17438 0.81404 0.74983 0.56064 0.83020 0.91037 0.87332 0.22490 0.06382 0.21909 1.17440 0.81402 0.75294 0.55756 0.89531 0.82135 0.89253 0.09133 0.20174 0.23001 1.17438 0.81396 0.75309 0.56022 0.81880 0.93281 0.86366 0.14399 0.09845 0.18604 1.17439 0.81398 0.75459 0.55869 0.90309 0.83336 0.87414 0.10879 0.21164 0.12539 1.17442 0.81415 0.75522 0.52521 0.81907 0.91638 0.86803 0.14444 0.08206 0.12712 1.17441 0.81414 0.75480 0.52252 0.89855 0.82867 0.87817 0.10524 0.20335 0.05384 1.17442 0.81410 0.75551 0.54194 0.82661 0.90663 0.86990 0.21530 0.00371 0.15203 1.17441 0.81413 0.75548 0.52499 0.88828 0.82215 0.89395 0.01856 0.16311 0.17621 1.17442 0.81416 0.75446 0.54200 0.81842 0.92777 0.85517 0.16009 0.13759 0.06641 1.17443 0.81416 0.75623 0.53548 0.90801 0.81591 0.87547 0.14761 0.14025 0.07019 0.51360 0.21067 0.51664 0.24750 0.51280 0.21584 0.50978 0.23623 0.49860 0.15749 0.51048 0.20940 0.51267 0.24797 0.50887 0.23411 0.50949 0.22995 0.51102 0.23465 0.50458 0.16737 0.49749 0.19091 0.51083 0.26557 0.51092 0.21329 0.51732 0.28134 0.45989 0.16009 0.43347 0.19624 0.48219 0.15676 0.51543 0.29282 0.51600 0.25209 0.51668 0.25841 0.51086 0.20498 0.51473 0.22962 0.51622 0.25927 0.51625 0.25800 0.51364 0.23480 0.51576 0.25629 0.51602 0.25580 0.51585 0.25479 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O O O O 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 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 -0.214691 -0.443423 -0.473934 -0.497293 -0.278713 -0.389960 -0.341996 -0.126414 -0.039309 -0.178888 -0.142475 -0.369983 -0.176362 -0.195703 -0.586648 -0.629686 -0.317350 0.117505 -0.316208 0.402686 0.493953 -0.420587 -0.431201 -0.345392 -0.358076 -0.226101 -0.233706 -0.260157 -0.231284 -0.250502 -0.237749 0.275733 0.235853 0.271360 0.253991 0.343913 0.280123 0.239357 0.257014 0.260564 0.254329 0.328048 0.311599 0.223599 0.275783 0.201339 0.380016 0.370292 0.361048 0.191746 0.231903 0.224911 0.284164 0.255651 0.224517 0.225755 0.251558 0.227950 0.228182 0.229352 0.00000 -1.52660393e+00 1.03444010e+00 -2.25426848e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8802 2.6293 -5.7298 7.4027 -203.9490 -151.6856 -200.4505 -8.0008 -7.4960 -0.1604 -18.5873 33.6761 -15.0888 -8.0008 -7.4960 -0.1604 -265.8912 -52.8179 36.3487 47.4524 -56.3277 4.1196 -113.8345 -33.3065 -6.3533 17.1067 -14348.5972 -3230.5098 -2096.9744 -1080.7450 65.9006 -343.8759 35.8283 349.3952 75.2742 -2906.8835 -2830.3556 -884.6091 -20.0761 164.6192 -157.4824 0 -1473.233617 3.83E-9 2.096E-5 -13.819176,25.0373622,-11.2181862,-5.9484228,-5.5730782,-0.119221 C01 [X(C23H29N1O7)] -1.5266039 1.0344401 -2.2542685 @ 0.000105865 -0.000024112 0.000026437 0.000004923 0.000019794 -0.000008629 0.000045032 0.000054540 -0.000053010 -0.000002740 -0.000005064 0.000012334 -0.000036598 -0.000025759 -0.000052834 -0.000001448 -0.000004324 0.000040663 0.000015109 0.000006400 -0.000000475 -0.000030792 -0.000040630 -0.000032831 -0.000052775 0.000096151 -0.000011891 -0.000013707 -0.000018971 -0.000022823 -0.000014025 0.000010492 0.000023930 0.000008344 -0.000000651 0.000022023 0.000012206 0.000020239 -0.000017305 -0.000060683 -0.000041014 -0.000002186 0.000003943 0.000012148 0.000008561 0.000003649 -0.000016466 0.000005059 -0.000001851 -0.000012174 0.000025444 0.000015703 0.000030760 -0.000037520 0.000060067 0.000003013 0.000054685 -0.000001305 0.000007934 0.000012061 -0.000013397 0.000036234 -0.000017235 0.000006804 -0.000026077 -0.000003203 0.000006829 -0.000017937 0.000002705 -0.000018304 0.000009269 0.000005147 0.000003314 -0.000014883 0.000031888 -0.000009254 0.000000992 -0.000008271 -0.000018830 -0.000015681 0.000020744 -0.000000280 0.000018637 -0.000006406 0.000018868 -0.000023446 0.000007737 0.000017993 -0.000004376 0.000010345 -0.000008455 0.000003667 -0.000006495 0.000003978 0.000006014 -0.000013046 -0.000005975 0.000010063 -0.000001175 -0.000000364 0.000010910 -0.000003471 -0.000001115 0.000000317 -0.000003013 -0.000014220 0.000006821 0.000001463 0.000012475 0.000009675 0.000000737 0.000006997 -0.000002153 -0.000010964 -0.000008598 -0.000000373 -0.000004240 -0.000005096 0.000003865 -0.000006216 -0.000002858 0.000002867 0.000004081 0.000010826 0.000018570 -0.000017028 0.000014039 0.000009198 0.000000461 0.000002616 0.000000201 -0.000005483 -0.000002358 -0.000001743 -0.000007335 -0.000012980 0.000002250 0.000008597 -0.000011924 -0.000003758 -0.000011292 -0.000038196 -0.000039281 0.000014060 -0.000005452 -0.000007557 -0.000014868 -0.000014219 -0.000005999 -0.000007518 -0.000002615 0.000001617 0.000007250 -0.000001034 -0.000003655 0.000012065 0.000009929 0.000000766 0.000001766 0.000005243 -0.000006997 -0.000003624 0.000005298 -0.000004428 0.000003320 -0.000000843 -0.000008803 0.000008032 -0.000001387 -0.000020052 -0.000004782 0.000005080 -0.000006534 0.000009067 0.000005819 -0.000003408 0.000000541 0.000002727 -0.000007097 0.000013969 402.24859999999967 AuxInfo=1/0/N:15,16,30,31,26,28,27,29,22,24,23,25,12,17,20,21,11,13,10,19,14,9,18,8,3,4,2,6,7,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,23.3,24.4,28.1,29.1/rA:60OOOOOO1O1N4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s9;s3s10;s8;s4s11;s1s13;s8;s8;s5s12;s6s7s14;s5;s19;s19;s20;s21;s20;s21;s22;s23;s24;s25;s26s28;s27s29;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;s4;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000178420 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H29NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.24859999999967 0 1 AuxInfo=1/0/N:15,16,30,31,26,28,27,29,22,24,23,25,12,17,20,21,11,13,10,19,14,9,18,8,3,4,2,6,7,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,23.3,24.4,28.1,29.1/rA:60OOOOOO1O1N4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s9;s3s10;s8;s4s11;s1s13;s8;s8;s5s12;s6s7s14;s5;s19;s19;s20;s21;s20;s21;s22;s23;s24;s25;s26s28;s27s29;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;s4;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11223.inp" -scrdir="/scratch/" chk=000178420-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 000178420 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 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000081 0.085684 0.022335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.760499e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3299.4572319954 368 860 368 115 115 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 C23H29NO7 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 0 402.24859999999967 AuxInfo=1/0/N:15,16,30,31,26,28,27,29,22,24,23,25,12,17,20,21,11,13,10,19,14,9,18,8,3,4,2,6,7,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,23.3,24.4,28.1,29.1/rA:60OOOOOO1O1N4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s9;s3s10;s8;s4s11;s1s13;s8;s8;s5s12;s6s7s14;s5;s19;s19;s20;s21;s20;s21;s22;s23;s24;s25;s26s28;s27s29;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;s4;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2577596 0.0826534 0.0749755 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= 29890 NPrTT= 152263 LenC2= 24632 LenP2D= 74021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 9.01D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 345 346 346 346 346 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1472.67710977927 -1472.10608808349 0.571021695773 -1472.89513936165 -0.789051278154 -1473.11210375701 -0.216964395366 -1473.11606310481 -0.003959347801 -1473.22653416509 -0.110471060279 -1473.23241762397 -0.005883458873 -1473.23323855014 -0.000820926169 -1473.23332423317 -0.000085683036 -1473.23332838737 -0.000004154195 -1473.23334060088 -0.000012213512 -1473.23337641697 -0.000035816091 -1473.23336888475 0.000007532224 -1473.23337694450 -0.000008059757 -1473.23337735031 -0.000000405802 -1473.23337735583 -0.000000005522 -1473.23337735621 -0.000000000381 -1473.23337735637 -0.000000000164 -1473.23337735626 0.000000000116 -1473.23337736 19 1.466122692050e+03 -1.003993839825e+04 3.801125096849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 429970 IEndB= 429970 NGot= 939524096 MDV= 939246559 LenX= 939246559 LenY= 939110694 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= 939523124 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= 960000000 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= 2.91D-14 1.00D-09 XBig12= 4.11D+02 6.46D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.91D-14 1.00D-09 XBig12= 1.87D+02 2.59D+00. 180 vectors produced by pass 2 Test12= 2.91D-14 1.00D-09 XBig12= 3.75D-01 4.01D-02. 180 vectors produced by pass 3 Test12= 2.91D-14 1.00D-09 XBig12= 1.33D-04 6.16D-04. 134 vectors produced by pass 4 Test12= 2.91D-14 1.00D-09 XBig12= 2.31D-08 1.38D-05. 16 vectors produced by pass 5 Test12= 2.91D-14 1.00D-09 XBig12= 2.48D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 2.91D-14 1.00D-09 XBig12= 2.74D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 876 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.065 -25.166 268.990 -0.261 6.963 231.958 495.442 -44.295 475.016 -17.300 24.370 470.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14100.900S 2017-09-14T03:21:50.000+02:00 -18.81093 -18.79595 -18.77859 -18.76255 -18.73256 -18.71601 -18.71125 -14.14503 -10.02961 -9.98884 -9.98276 -9.97792 -9.97652 -9.97226 -9.96808 -9.96604 -9.96304 -9.96296 -9.95101 -9.91864 -9.91573 -9.91052 -9.91004 -9.90974 -9.90819 -9.90788 -9.90785 -9.90632 -9.90560 -9.90224 -9.89876 -0.99855 -0.95936 -0.94659 -0.93934 -0.93449 -0.93092 -0.90793 -0.85727 -0.78537 -0.77416 -0.73342 -0.72860 -0.71553 -0.70620 -0.69896 -0.67836 -0.67412 -0.67246 -0.64490 -0.62859 -0.61556 -0.59922 -0.57369 -0.55315 -0.54329 -0.54134 -0.53228 -0.51765 -0.50953 -0.49973 -0.49513 -0.48751 -0.47454 -0.47110 -0.46313 -0.45660 -0.45336 -0.45224 -0.43939 -0.42972 -0.42384 -0.42163 -0.41538 -0.40736 -0.40643 -0.39610 -0.39409 -0.39243 -0.38667 -0.38583 -0.38106 -0.37602 -0.37264 -0.37031 -0.36885 -0.36649 -0.36115 -0.35360 -0.35109 -0.34386 -0.32892 -0.32676 -0.32160 -0.31960 -0.31258 -0.30966 -0.30819 -0.30034 -0.29685 -0.28509 -0.28402 -0.27766 -0.26225 -0.25310 -0.23595 -0.23305 -0.23146 -0.22546 -0.22351 -0.21526 -0.21322 -0.20124 -0.18806 -0.18087 -0.05328 -0.04122 -0.03979 -0.03318 -0.03212 -0.01301 0.00347 0.01889 0.03337 0.03518 0.04540 0.04788 0.06241 0.06904 0.07542 0.07741 0.08356 0.09195 0.09352 0.09737 0.09757 0.10478 0.10634 0.11196 0.11897 0.12003 0.12404 0.12977 0.13274 0.13338 0.13464 0.13833 0.13988 0.14783 0.14998 0.15261 0.15715 0.15900 0.16154 0.16310 0.16694 0.17303 0.17633 0.18329 0.18572 0.19193 0.19941 0.20187 0.20530 0.21201 0.21531 0.21734 0.22376 0.22594 0.23126 0.23721 0.24302 0.24842 0.25186 0.25774 0.26061 0.26311 0.26788 0.27071 0.27882 0.27923 0.28394 0.29000 0.29393 0.29748 0.30511 0.31225 0.31473 0.31783 0.32451 0.32560 0.32936 0.33328 0.33906 0.34736 0.34924 0.35354 0.35400 0.36132 0.36277 0.36618 0.36751 0.37052 0.37389 0.37823 0.38490 0.38754 0.39099 0.39520 0.39649 0.39846 0.40028 0.40926 0.41385 0.41733 0.42785 0.43110 0.43298 0.43816 0.44274 0.44803 0.45583 0.46002 0.46518 0.47263 0.47956 0.48560 0.49059 0.49497 0.50468 0.51254 0.51880 0.52422 0.53399 0.54309 0.55234 0.55873 0.56472 0.57613 0.58695 0.59979 0.61398 0.61927 0.62067 0.62191 0.62616 0.63044 0.64207 0.64426 0.65363 0.66339 0.67612 0.68678 0.69026 0.71012 0.72826 0.73327 0.74387 0.74973 0.76573 0.77597 0.79282 0.79599 0.81031 0.82673 0.83005 0.84428 0.85238 0.85748 0.86843 0.87071 0.88861 0.89239 0.90720 0.91388 0.91598 0.92602 0.92749 0.93538 0.94443 0.95042 0.96465 0.96653 0.97735 0.97990 0.99126 0.99549 0.99878 1.01443 1.02435 1.03483 1.04324 1.04696 1.06109 1.06173 1.06449 1.08082 1.08782 1.09223 1.10128 1.11054 1.12505 1.13243 1.14112 1.14957 1.15468 1.16440 1.17742 1.18955 1.19573 1.21057 1.21181 1.23625 1.24913 1.26790 1.29389 1.29987 1.31123 1.31665 1.34303 1.34986 1.35559 1.37098 1.39777 1.40380 1.43678 1.46013 1.51404 1.54846 1.58138 1.65701 1.69987 1.75601 1.77110 1.78319 1.81339 1.93239 22.29544 22.38259 22.39180 22.44051 22.49570 22.52261 22.54351 22.55185 22.56123 22.56472 22.57249 22.57469 22.58054 22.61520 22.62921 22.64070 22.64331 22.66463 22.67894 22.68843 22.69428 22.77809 22.78933 31.45413 41.47976 41.51778 41.53794 41.55232 41.57267 41.60129 41.64243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O O O O 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 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 -0.215003 -0.443377 -0.474059 -0.497360 -0.278836 -0.389974 -0.342027 -0.126453 -0.038604 -0.179574 -0.142015 -0.370055 -0.176242 -0.195225 -0.586520 -0.629508 -0.317023 0.117203 -0.316219 0.402926 0.494006 -0.420613 -0.431139 -0.345576 -0.358106 -0.226084 -0.233732 -0.260278 -0.231273 -0.250477 -0.237779 0.275613 0.235888 0.271340 0.253959 0.343884 0.280099 0.239284 0.256987 0.260521 0.254280 0.328030 0.311502 0.223563 0.275690 0.201289 0.380024 0.370258 0.361035 0.191719 0.231928 0.224892 0.284168 0.255671 0.224512 0.225764 0.251612 0.227942 0.228183 0.229360 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 28 29 30 31 O O O O O O 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 -0.215003 -0.063353 -0.103801 -0.136326 -0.278836 -0.389974 -0.342027 -0.126453 0.237009 0.056314 0.129326 0.227788 0.103857 0.044059 0.185268 0.233588 0.159956 0.117203 -0.124500 0.402926 0.494006 -0.188685 -0.206247 -0.061408 -0.102436 -0.001572 -0.007968 -0.008666 -0.003331 -0.022295 -0.008419 0.00000 1.30940406e+00 -1.08616436e+00 -2.36423845e+00 3.11065085e+02 -2.51662537e+01 2.68989550e+02 -2.60627485e-01 6.96278013e+00 2.31958157e+02 -15.3287 -10.2140 -4.1500 -0.0003 0.0003 0.0006 9.7231 14.9339 19.6618 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 8.4125 13.6793 19.5407 30.0977 41.8763 47.9911 55.5513 66.3913 76.6705 103.4234 115.6796 136.2469 143.2941 161.5396 180.6001 189.7472 201.3413 209.6572 217.9940 229.6192 232.1984 236.4638 245.4478 256.5953 277.0521 279.2938 286.0496 308.5471 321.9555 337.9430 345.1468 364.7100 378.7065 402.6870 404.7758 412.3343 419.6771 435.0759 455.2183 477.7579 493.6078 500.3376 528.3350 538.3249 565.6921 601.0986 605.7443 614.1183 619.2399 636.1197 648.9982 655.2475 702.7480 708.1821 710.6184 722.5358 751.6724 764.8621 777.9946 782.0471 823.7397 826.4613 837.9059 853.4990 859.0743 863.2766 868.0072 894.5521 903.6024 918.7684 933.4347 938.0086 941.6687 944.6853 951.0821 978.4111 979.2906 983.3005 989.3945 991.6104 992.9433 996.2454 998.8274 1007.1231 1023.5170 1026.0110 1039.5002 1054.9503 1064.3857 1072.2860 1079.8597 1085.9564 1104.3262 1116.9058 1127.3734 1145.1095 1169.4007 1172.1822 1177.3724 1179.4298 1184.2841 1188.5479 1189.7197 1197.4489 1211.9146 1214.4177 1230.1529 1239.9061 1239.9926 1258.7648 1274.5440 1284.4441 1287.5531 1294.4216 1302.7835 1318.9623 1321.8108 1329.1511 1338.8125 1354.3351 1359.6826 1367.5901 1382.4440 1384.3159 1388.7193 1406.1615 1426.8739 1431.3156 1435.8454 1441.3623 1450.4182 1456.6454 1465.5634 1474.5277 1477.7963 1479.9289 1482.8852 1485.2135 1492.6745 1509.6850 1580.4770 1591.0112 1595.4961 1610.6277 1613.6060 2597.5163 2931.8709 2938.3523 2999.5247 3007.5957 3010.9095 3022.5771 3026.4663 3037.3424 3038.5376 3047.6221 3055.6314 3086.9099 3110.8372 3111.3370 3114.8130 3127.4313 3127.5773 3133.0213 3140.1060 3140.9962 3143.7693 3144.3341 3152.0536 3157.6647 3165.1913 3174.0096 3319.9841 3576.6295 5.8367 4.4243 4.6428 6.8075 5.3199 6.2738 5.6636 4.6480 5.7794 5.5769 7.6364 2.2742 3.6651 3.9586 2.7351 4.4350 1.8915 4.1814 3.1458 5.1500 3.9968 1.2675 3.8799 4.0755 3.0273 2.1681 4.0816 2.9060 6.1577 4.3309 4.8499 3.9400 3.2428 2.8067 2.9144 4.1903 5.4350 6.7255 3.6690 3.5914 3.8247 4.9336 5.9135 3.0708 3.5229 6.5012 5.7811 6.4052 5.9092 4.7765 5.2937 1.2749 1.7369 2.0146 3.9042 8.1433 1.8531 2.0644 5.9361 1.9108 3.5719 2.1655 2.7710 1.2496 3.5345 1.3458 3.5584 3.3275 3.2691 3.0069 1.4378 1.6709 2.2180 3.1575 3.1757 1.4047 2.6617 1.4571 4.8654 6.0636 4.6730 4.6228 1.4386 1.3796 2.0728 2.1798 2.2885 2.9797 1.6863 2.1061 1.6027 1.5833 2.2572 1.4222 2.7127 1.6579 1.0600 1.0730 1.4415 1.5897 1.3010 1.1991 1.4086 1.5196 1.8654 1.7816 1.9650 1.3914 1.6965 1.4442 1.5547 1.4548 1.2074 1.3233 1.2540 1.3349 1.2449 1.4321 1.3603 1.2672 1.3298 1.4149 4.2354 1.3858 6.3391 1.2681 1.1557 1.1510 2.1473 2.1309 1.1065 1.1804 1.1335 1.0540 2.2271 1.0640 2.2625 1.1207 1.1928 1.0829 3.3376 6.0470 6.0695 6.1463 6.1270 1.0808 1.0801 1.0674 1.0369 1.0590 1.0838 1.0331 1.0852 1.0868 1.0960 1.0871 1.0865 1.1084 1.1056 1.0872 1.0872 1.0873 1.0874 1.1037 1.0917 1.1032 1.1032 1.0929 1.0956 1.0970 1.1011 1.0967 1.0665 1.0665 0.0002 0.0005 0.0010 0.0036 0.0055 0.0085 0.0103 0.0121 0.0200 0.0351 0.0602 0.0249 0.0443 0.0609 0.0526 0.0941 0.0452 0.1083 0.0881 0.1600 0.1270 0.0418 0.1377 0.1581 0.1369 0.0996 0.1968 0.1630 0.3761 0.2914 0.3404 0.3088 0.2740 0.2681 0.2813 0.4198 0.5640 0.7501 0.4480 0.4830 0.5491 0.7277 0.9726 0.5243 0.6642 1.3840 1.2498 1.4233 1.3350 1.1388 1.3137 0.3225 0.5054 0.5953 1.1616 2.5048 0.6169 0.7116 2.1169 0.6886 1.4280 0.8715 1.1462 0.5363 1.5369 0.5909 1.5796 1.5689 1.5727 1.4955 0.7381 0.8662 1.1588 1.6602 1.6925 0.7923 1.5039 0.8300 2.8062 3.5129 2.7145 2.7033 0.8456 0.8245 1.2794 1.3520 1.4570 1.9538 1.1256 1.4268 1.1011 1.1001 1.6219 1.0453 2.0314 1.2809 0.8541 0.8686 1.1773 1.3029 1.0751 0.9980 1.1747 1.2838 1.6143 1.5481 1.7520 1.2603 1.5369 1.3483 1.4880 1.4141 1.1793 1.3063 1.2540 1.3682 1.2815 1.4906 1.4365 1.3694 1.4485 1.5591 4.7691 1.5646 7.2029 1.4773 1.3864 1.3893 2.6083 2.6083 1.3715 1.4756 1.4344 1.3502 2.8656 1.3730 2.9313 1.4565 1.5658 1.4541 4.9120 9.0185 9.1032 9.3941 9.3992 4.2967 5.4703 5.4296 5.4967 5.6442 5.7891 5.5607 5.8562 5.9071 5.9622 5.9488 5.9769 6.2230 6.3039 6.2011 6.2145 6.2658 6.2672 6.3828 6.3423 6.4127 6.4240 6.3662 6.4134 6.4443 6.4993 6.5098 6.9263 8.0384 0.3595 0.0969 0.1937 1.3840 3.6976 0.6304 0.6984 0.3732 0.4411 14.1154 8.6030 2.4586 0.0450 9.8784 4.8257 5.4205 1.0203 2.1178 1.3228 2.3880 1.5219 3.3314 11.5144 7.5215 23.8628 87.3027 5.9715 53.6628 5.4926 8.8014 0.1826 12.7697 7.1383 0.1485 0.1552 4.5202 10.8010 0.9087 7.3306 5.1966 3.8765 13.6380 9.5421 9.7332 1.6784 3.9411 9.7346 0.0666 9.0888 5.9507 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