Gaussian 09 GINC-KIMIK2027 CBGUSER 000227151 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.29499999999973 0 1 AuxInfo=1/0/N:28,29,24,26,25,27,17,16,20,22,21,23,15,14,11,10,9,12,13,18,19,8,7,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:52ONC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s2;s3s8;s5;s8s10;s2;s2;s6;s7;s14;s15s16;s12;s13;s18;s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s4;s9;s10;s11;s12;s12;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13548.inp" -scrdir="/scratch/" chk=000227151.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227151 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 4 40 8 12 13 4 5 9 6 30 7 10 7 14 15 9 11 31 11 32 33 18 34 35 19 36 37 16 38 17 39 17 41 42 20 22 21 23 24 43 25 44 26 45 27 46 28 47 29 48 28 49 29 50 51 52 1.4156 0.9724 1.4125 1.4483 1.4485 1.5155 1.4131 1.3846 1.5164 1.0954 1.4472 1.3851 1.4131 1.3847 1.385 1.396 1.4053 1.0851 1.398 1.0849 1.0878 1.5044 1.0982 1.0977 1.5043 1.0981 1.0976 1.396 1.0844 1.3981 1.0849 1.4053 1.0867 1.087 1.3886 1.3885 1.3885 1.3886 1.3949 1.0864 1.3949 1.0864 1.3948 1.0862 1.3949 1.0862 1.3948 1.0861 1.3948 1.0861 1.3949 1.0861 1.3949 1.086 1.0862 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 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 4 8 8 12 4 4 5 1 1 1 3 3 6 3 3 7 4 4 7 5 5 6 2 2 9 3 3 8 5 5 11 8 8 10 2 2 2 18 18 34 2 2 2 19 19 36 6 6 16 7 7 17 14 14 17 15 15 16 12 12 20 13 13 21 18 18 24 19 19 25 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 24 24 26 25 25 27 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 40 12 13 13 5 9 9 3 6 30 6 30 30 7 10 10 7 14 14 6 15 15 9 11 11 8 31 31 11 32 32 10 33 33 18 34 35 34 35 35 19 36 37 36 37 37 16 38 38 17 39 39 17 41 41 16 42 42 20 22 22 21 23 23 24 43 43 25 44 44 26 45 45 27 46 46 28 47 47 29 48 48 28 49 49 29 50 50 26 51 51 27 52 52 107.6126 120.3588 120.3482 119.29 110.4785 128.1262 121.3939 110.0581 111.7385 111.1252 101.7335 111.296 110.5507 108.6669 120.5664 130.7665 110.4513 128.1498 121.3975 108.6666 130.7683 120.565 119.6734 119.5267 120.7999 118.0242 120.3192 121.6522 118.2791 121.6306 120.09 120.9364 120.4876 118.5723 111.0905 110.7343 111.6679 109.1566 109.7836 104.1726 111.0928 110.774 111.677 109.0901 109.8069 104.1622 118.0217 121.2903 120.688 118.2818 121.635 120.0831 120.7973 119.7024 119.5003 120.9365 119.6155 119.4479 119.543 119.5481 120.9089 119.5491 119.5381 120.9128 119.5462 121.1444 119.3092 119.548 121.1436 119.3084 119.5478 121.1388 119.3133 119.5407 121.1338 119.3255 119.9954 120.0008 120.0037 119.994 120.0007 120.0053 119.9963 120.0096 119.9941 119.9966 120.0061 119.9973 120.0053 120.0023 119.9924 120.0079 119.9934 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 5 5 5 9 9 9 4 4 9 9 4 4 5 5 1 1 3 3 30 30 3 3 10 10 3 3 7 7 4 4 14 14 4 4 7 7 5 5 6 6 2 2 11 11 2 2 9 9 5 5 32 32 2 2 34 34 35 35 2 2 36 36 37 37 6 6 38 38 7 7 39 39 14 14 41 41 12 12 22 22 12 12 20 20 13 13 23 23 13 13 21 21 18 18 43 43 19 19 44 44 18 18 45 45 19 19 46 46 20 20 47 47 21 21 48 48 22 22 49 49 23 23 50 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 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 4 4 4 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 14 14 14 14 15 15 15 15 9 9 9 9 11 11 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 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 28 28 28 28 29 29 29 29 3 6 30 9 11 9 11 18 34 35 18 34 35 19 36 37 19 36 37 1 6 30 1 6 30 7 10 7 10 8 31 8 31 7 14 7 14 7 14 6 15 6 15 11 32 11 32 5 15 5 15 16 38 16 38 17 39 17 39 3 31 3 31 10 33 10 33 8 33 8 33 20 22 20 22 20 22 21 23 21 23 21 23 17 41 17 41 16 42 16 42 15 42 15 42 24 43 24 43 26 45 26 45 25 44 25 44 27 46 27 46 28 47 28 47 29 48 29 48 28 49 28 49 29 50 29 50 26 51 26 51 27 52 27 52 24 51 24 51 25 52 25 52 72.4864 -175.2636 -51.2634 -119.9551 59.9937 59.4068 -120.6444 81.4243 -157.1048 -41.5035 -97.9443 23.5266 139.1279 81.4128 -157.1719 -41.5533 -99.2185 22.1968 137.8154 119.1273 0.5374 -117.2223 -61.3055 -179.8954 62.3449 -0.354 179.7655 -179.9552 0.1643 -179.7013 -0.4479 -0.1762 179.0772 -117.924 62.5161 -0.5416 179.8985 117.7535 -61.8064 -0.0068 -179.872 179.8573 -0.0078 -0.0568 179.7588 -179.9074 -0.0917 0.3647 -179.7539 179.9593 -0.1593 179.667 -0.2798 0.1501 -179.7967 179.9258 -0.0739 0.0741 -179.9255 -179.9637 0.7934 0.0882 -179.1547 -179.9341 0.7815 0.0141 -179.2703 -0.0297 179.2681 -179.8484 -0.5505 -90.0173 90.0021 147.593 -32.3876 33.9892 -145.9914 -90.0189 90.0082 147.5849 -32.388 34.0172 -145.9557 -0.063 179.9691 179.8841 -0.0838 0.0116 179.9861 -179.9887 -0.0142 -0.0174 -179.9919 179.9505 -0.024 -179.9777 -0.1007 0.0026 179.8797 179.9826 0.0576 0.0022 -179.9227 -179.9784 -0.1024 -0.0059 179.8702 179.9826 0.0241 0.0101 -179.9484 -0.0064 179.9866 -179.8857 0.1073 -0.0011 179.9818 -179.8794 0.1035 -0.0032 -179.9836 179.9231 -0.0572 -0.0073 -179.9936 179.952 -0.0343 0.0054 179.9981 -179.9876 0.0051 0.0037 179.995 -179.9792 0.0121 -0.0005 -179.9932 179.9798 -0.0129 0.0005 -179.9908 179.9867 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 20162 LenP2D= 61621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.65D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00156 0.00622 0.00777 0.00796 0.01167 0.01248 0.01365 0.01548 0.01610 0.01670 0.01718 0.01845 0.01901 0.01940 0.01977 0.02054 0.02061 0.02091 0.02103 0.02146 0.02154 0.02155 0.02156 0.02157 0.02158 0.02159 0.02161 0.02166 0.02173 0.02177 0.02185 0.02198 0.02205 0.02208 0.02216 0.02221 0.02224 0.02229 0.02253 0.02301 0.02586 0.02803 0.04971 0.05108 0.05775 0.06563 0.06603 0.06799 0.07292 0.10602 0.10656 0.12958 0.13819 0.13878 0.15399 0.15846 0.15969 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16007 0.16023 0.16055 0.16130 0.16222 0.16477 0.21961 0.21991 0.21999 0.22009 0.22028 0.22415 0.22533 0.22616 0.22810 0.23044 0.23345 0.23717 0.23884 0.24279 0.24543 0.24908 0.24984 0.25142 0.25871 0.28532 0.29708 0.30121 0.32305 0.32930 0.33220 0.33576 0.33959 0.34187 0.34248 0.34468 0.35168 0.35188 0.35209 0.35249 0.35257 0.35260 0.35263 0.35267 0.35268 0.35273 0.35332 0.35389 0.35408 0.35446 0.35484 0.35565 0.36512 0.37421 0.37822 0.38329 0.39897 0.40666 0.41277 0.42232 0.42339 0.42432 0.42764 0.43003 0.43076 0.43696 0.44197 0.45670 0.45880 0.46369 0.46447 0.46499 0.46758 0.47052 0.47179 0.47400 0.47454 0.47592 0.47804 0.47913 0.48033 0.52735 0.52838 RFO step: Lambda=-4.65572987D-08. 1 2 0.00133480 0.00000065 0.00000030 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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2.79748 1.87482 2.66223 2.77675 2.77596 2.89761 2.69212 2.64233 2.88022 2.10398 2.78978 2.66439 2.69790 2.64824 2.66697 2.71086 2.70670 2.07093 2.66535 2.07107 2.06834 2.89931 2.09552 2.09076 2.90063 2.09480 2.09188 2.68330 2.06943 2.67700 2.07092 2.67664 2.07052 2.07150 2.67666 2.67977 2.67689 2.67994 2.67177 2.07072 2.67203 2.07081 2.66923 2.07478 2.66916 2.07478 2.67158 2.07109 2.67142 2.07098 2.67363 2.07107 2.67396 2.07106 2.07060 2.07054 1.89383 2.13128 2.13135 2.02052 1.91969 2.23606 2.12713 2.00454 1.90710 1.89685 1.79047 1.92422 1.93920 1.89669 2.07767 2.30878 1.92363 2.24459 2.11495 1.89404 2.29310 2.09597 2.10915 2.11057 2.06346 2.08700 2.10142 2.09435 2.09088 2.11137 2.08083 2.12004 2.09044 2.07225 2.01223 1.88855 1.89630 1.89907 1.91593 1.84425 2.01544 1.88604 1.89844 1.89924 1.91426 1.84243 2.07213 2.10436 2.10657 2.07305 2.11270 2.09743 2.10044 2.09290 2.08984 2.10974 2.08745 2.08600 2.12040 2.08708 2.07559 2.12151 2.08616 2.07537 2.10290 2.08276 2.09750 2.10299 2.08383 2.09634 2.10649 2.08783 2.08886 2.10662 2.08746 2.08910 2.09932 2.08964 2.09423 2.09936 2.08905 2.09477 2.09569 2.09257 2.09490 2.09574 2.09244 2.09497 2.08634 2.09909 2.09775 2.08625 2.09913 2.09779 1.06071 3.06089 -1.10357 2.82569 -0.31617 -0.30603 2.83530 1.74233 -2.41051 -0.41612 -1.40855 0.72179 2.71619 1.68982 -2.46253 -0.47046 -1.44249 0.68835 2.68042 2.07903 0.01208 -2.05445 -1.03592 -3.10287 1.11379 0.00011 -3.13236 3.11702 -0.01545 3.12155 0.01089 0.00944 -3.10121 -2.15490 0.98161 -0.02051 3.11600 2.03543 -1.11125 -0.01347 3.14127 3.11735 -0.01110 0.00462 -3.12185 -3.12530 0.03142 0.02161 -3.13138 -3.11534 0.01486 3.13796 -0.02008 -0.00921 3.11593 3.11820 -0.01868 -0.00899 3.13732 -3.13486 -0.02408 0.00698 3.11777 3.12411 -0.05020 -0.01773 3.09114 0.01194 -3.09727 3.13867 0.02946 -0.39663 2.76171 -2.52131 0.63703 1.75144 -1.37341 -0.37132 2.78844 -2.49508 0.66468 1.78064 -1.34278 -0.00191 3.13744 -3.12704 0.01232 -0.00202 -3.13944 3.13491 -0.00252 0.00758 -3.13817 -3.13177 0.00566 -3.11858 0.03022 0.00637 -3.12801 3.11500 -0.03002 -0.01028 3.12789 -3.11775 0.03233 0.00579 -3.12732 3.11444 -0.03118 -0.00947 3.12810 0.00135 3.14114 3.13568 -0.00772 0.00159 -3.14078 3.13463 -0.00773 0.00646 3.14054 -3.13171 0.00237 0.00577 3.13950 -3.13179 0.00194 -0.00527 3.14141 3.13814 0.00163 -0.00537 -3.14122 3.13699 0.00115 0.00139 3.13790 -3.13268 0.00383 0.00172 3.13757 -3.13200 0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.006000 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.399303e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 4 40 8 12 13 4 5 9 6 30 7 10 7 14 15 9 11 31 11 32 33 18 34 35 19 36 37 16 38 17 39 17 41 42 20 22 21 23 24 43 25 44 26 45 27 46 28 47 29 48 28 49 29 50 51 52 1.4803 0.9921 1.4088 1.4694 1.469 1.5334 1.4246 1.3982 1.5242 1.1133 1.4763 1.4099 1.4277 1.4014 1.4113 1.4345 1.4323 1.0959 1.4105 1.096 1.0945 1.5343 1.1089 1.1064 1.535 1.1085 1.1069 1.4199 1.0951 1.4166 1.0959 1.4164 1.0957 1.0962 1.4164 1.4181 1.4166 1.4181 1.4138 1.0958 1.414 1.0958 1.4125 1.0979 1.4125 1.0979 1.4137 1.096 1.4137 1.0959 1.4148 1.096 1.415 1.096 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 8 12 4 4 5 1 1 1 3 3 6 3 3 7 4 4 7 5 5 6 2 2 9 3 3 8 5 5 11 8 8 10 2 2 2 18 18 34 2 2 2 19 19 36 6 6 16 7 7 17 14 14 17 15 15 16 12 12 20 13 13 21 18 18 24 19 19 25 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 24 24 26 25 25 27 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 40 12 13 13 5 9 9 3 6 30 6 30 30 7 10 10 7 14 14 6 15 15 9 11 11 8 31 31 11 32 32 10 33 33 18 34 35 34 35 35 19 36 37 36 37 37 16 38 38 17 39 39 17 41 41 16 42 42 20 22 22 21 23 23 24 43 43 25 44 44 26 45 45 27 46 46 28 47 47 29 48 48 28 49 49 29 50 50 26 51 51 27 52 52 108.5147 122.1241 122.1219 115.7522 109.9922 128.1119 121.878 114.8327 109.2593 108.6887 102.5825 110.2623 111.1206 108.6724 119.0388 132.2862 110.2179 128.604 121.1775 108.521 131.3848 120.0903 120.8421 120.9341 118.2238 119.5777 120.3981 120.0001 119.8006 120.9736 119.2203 121.4711 119.7813 118.7219 115.2891 108.2092 108.6608 108.8102 109.766 105.6634 115.4736 108.0596 108.778 108.8241 109.6753 105.5619 118.7252 120.5734 120.6945 118.7772 121.0489 120.1734 120.3457 119.9139 119.7403 120.8789 119.6006 119.52 121.4883 119.5804 118.9244 121.5479 119.535 118.9089 120.4864 119.3336 120.1788 120.493 119.3897 120.1156 120.6916 119.6241 119.684 120.7004 119.6039 119.6953 120.2816 119.7267 119.9916 120.2844 119.695 120.0206 120.0746 119.8965 120.0275 120.0782 119.8874 120.0328 119.5389 120.27 120.1906 119.5328 120.2719 120.1945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 40 40 40 12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 5 5 5 9 9 9 4 4 9 9 4 4 5 5 1 1 3 3 30 30 3 3 10 10 3 3 7 7 4 4 14 14 4 4 7 7 5 5 6 6 2 2 11 11 2 2 9 9 5 5 32 32 2 2 34 34 35 35 2 2 36 36 37 37 6 6 38 38 7 7 39 39 14 14 41 41 12 12 22 22 12 12 20 20 13 13 23 23 13 13 21 21 18 18 43 43 19 19 44 44 18 18 45 45 19 19 46 46 20 20 47 47 21 21 48 48 22 22 49 49 23 23 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 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 4 4 4 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 14 14 14 14 15 15 15 15 9 9 9 9 11 11 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 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 28 28 28 28 29 29 29 3 6 30 9 11 9 11 18 34 35 18 34 35 19 36 37 19 36 37 1 6 30 1 6 30 7 10 7 10 8 31 8 31 7 14 7 14 7 14 6 15 6 15 11 32 11 32 5 15 5 15 16 38 16 38 17 39 17 39 3 31 3 31 10 33 10 33 8 33 8 33 20 22 20 22 20 22 21 23 21 23 21 23 17 41 17 41 16 42 16 42 15 42 15 42 24 43 24 43 26 45 26 45 25 44 25 44 27 46 27 46 28 47 28 47 29 48 29 48 28 49 28 49 29 50 29 50 26 51 26 51 27 52 27 52 24 51 24 51 25 52 25 60.8979 175.4774 -63.1148 161.9371 -18.0701 -17.5564 162.4364 99.7848 -138.1535 -23.8805 -80.6915 41.3702 155.6433 96.8613 -141.0472 -26.9109 -82.6624 39.4291 153.5654 119.0542 0.6504 -117.771 -59.4073 -177.811 63.7675 0.0362 -179.4373 178.6107 -0.8628 178.8383 0.6209 0.541 -177.6764 -123.3982 56.3063 -1.1355 178.5689 116.6793 -63.6163 -0.7752 179.9582 178.6025 -0.6641 0.2463 -178.8967 -179.0794 1.7776 1.2143 -179.4217 -178.5158 0.8483 179.8001 -1.1436 -0.5241 178.5322 178.6823 -1.0506 -0.514 179.7531 -179.6324 -1.4078 0.3746 178.5992 179.0208 -2.8451 -0.9863 177.1478 0.6761 -177.4773 179.8342 1.6809 -22.7133 158.2501 -144.4518 36.5116 100.3671 -78.6694 -21.3107 159.7458 -142.9924 38.0641 101.9893 -76.9542 -0.112 179.7628 -179.1671 0.7077 -0.1153 -179.8785 179.62 -0.1431 0.435 -179.8016 -179.44 0.3233 -178.6849 1.7217 0.3578 -179.2356 178.4771 -1.7168 -0.5842 179.2219 -178.6242 1.8566 0.3257 -179.1935 178.4366 -1.793 -0.5348 179.2356 0.0805 179.9759 179.6704 -0.4342 0.0914 -179.9542 179.607 -0.4385 0.3719 179.9403 -179.434 0.1344 0.3265 179.8779 -179.4437 0.1077 -0.2982 179.992 179.8066 0.0969 -0.3045 -179.9785 179.7412 0.0671 0.0735 179.7836 -179.4943 0.2157 0.097 179.7713 -179.4537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1.8069 -1.3405 0.2778 2.2669 -159.1153 -164.3205 -160.5666 4.0027 -5.1583 10.3536 2.2188 -2.9863 0.7675 4.0027 -5.1583 10.3536 -28.8481 0.3914 4.9195 9.1501 -1.1922 22.5053 -17.4953 -9.2419 -2.4864 5.7368 -9985.9024 -5501.9116 -1210.9374 42.8943 -55.9161 73.0545 96.0083 -50.2040 32.1482 -2901.8992 -2014.6814 -1275.0519 261.6608 -17.3742 -15.5614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.29499999999973 AuxInfo=1/0/N:28,29,24,26,25,27,17,16,20,22,21,23,15,14,11,10,9,12,13,18,19,8,7,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:52ONC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s2;s3s8;s5;s8s10;s2;s2;s6;s7;s14;s15s16;s12;s13;s18;s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s4;s9;s10;s11;s12;s12;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2089857 0.0970572 0.0702119 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= 317 317 317 319 319 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 19625 LenP2D= 59584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.61D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 316 317 317 317 317 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1170.60410552923 -1170.76137817086 -0.157272641636 -1171.00903154131 -0.247653370449 -1171.01573556222 -0.006704020911 -1171.02820607234 -0.012470510118 -1171.02983034412 -0.001624271777 -1171.02987466825 -0.000044324129 -1171.02989295440 -0.000018286151 -1171.03011779644 -0.000224842042 -1171.03014455321 -0.000026756766 -1171.03014182310 0.000002730109 -1171.03014500905 -0.000003185956 -1171.03014508816 -0.000000079106 -1171.03014508931 -0.000000001154 -1171.03014508941 -0.000000000094 -1171.03014508957 -0.000000000167 -1171.03014508951 0.000000000063 -1171.03014509 17 1.166881668633e+03 -7.752045567086e+03 2.899721087827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 983040000 MDV= 982808499 LenX= 982808499 LenY= 982695162 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. 7.10888762e-01 -5.27386924e-01 1.09309691e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.015021063 0.019947104 -0.026908263 -0.000441128 0.000011997 0.000619111 -0.001902266 -0.007695820 0.004759313 0.000356682 -0.003494818 0.027671419 -0.001390726 -0.001086211 -0.005146738 0.004763906 -0.002422249 -0.008269900 0.001199868 -0.002327306 -0.006478514 0.022135018 0.001745694 0.004402760 -0.013512930 0.000371382 -0.010863042 0.005540572 0.001497116 0.009957275 -0.001587967 0.001440020 0.011369399 0.007542113 0.000527948 0.010953469 0.004438808 -0.001080856 -0.011869627 0.001132275 -0.003712075 -0.007939289 -0.004593367 0.003880400 0.011196288 -0.014456455 0.002197206 0.004932162 -0.009680399 0.001480386 0.002803613 0.004257030 0.019338522 0.011467057 -0.001662864 -0.019302989 -0.011448794 -0.010907171 -0.008393577 0.005820943 -0.010738056 0.009637619 -0.003223960 0.009362345 -0.005011624 -0.009789822 0.011927889 0.003481885 0.006876894 -0.009836051 -0.006815775 0.003838125 -0.009331830 0.008302643 -0.001598231 0.008257478 -0.003470120 -0.009537869 0.010800413 0.002068909 0.006980977 -0.000772396 -0.013199438 -0.004270677 0.002189435 0.013016700 0.003831513 0.000281552 -0.011651515 -0.002761296 0.006507771 -0.003728908 -0.004788794 -0.002873026 0.002821556 0.006206018 0.006165099 0.001254033 0.001203093 0.004377652 0.004864689 -0.002892461 -0.005579591 0.001396091 0.005346038 0.004152909 -0.005700097 0.001929909 -0.006902611 -0.000350182 -0.004110110 -0.001420335 -0.001730175 -0.006947239 0.002321623 0.002199698 0.006661384 0.011914810 -0.001524452 -0.012620683 -0.006273772 -0.000012217 -0.000949359 -0.004723563 0.001539531 0.003804922 -0.003238307 0.004404247 0.004503049 -0.004905848 -0.003623136 -0.003331816 0.005024421 0.005356071 -0.000763467 0.004360342 -0.006136480 -0.000257576 -0.004670953 -0.004441702 0.002428307 -0.004460700 0.004975920 -0.001255559 0.004687114 -0.002892839 -0.004338442 0.005995304 0.002146803 0.002984159 -0.000097110 -0.006540875 -0.001841998 0.001288058 0.006441265 0.001656326 0.027671419 0.007528777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1171.06692363472 -1171.06697272326 -0.000049088535 -1171.06697248723 0.000000236031 -1171.06697301489 -0.000000527661 -1171.06697309705 -0.000000082161 -1171.06697310629 -0.000000009244 -1171.06697310678 -0.000000000487 -1171.06697310684 -0.000000000057 -1171.06697310688 -0.000000000037 -1171.06697311 9 1.164946004284e+03 -7.618313461895e+03 2.833747288050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 983040000 MDV= 982808499 LenX= 982808499 LenY= 982695162 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.043094 -0.041438 -0.040299 -0.022032 0.010060 0.044914 0.075046 0.080095 0.081299 0.084363 0.090999 0.091742 0.096837 0.103381 0.108060 0.109062 0.116413 0.126632 0.126939 0.128162 0.130403 0.132272 0.133653 0.136075 0.138317 0.140617 0.142445 0.149411 0.153599 0.161264 0.163469 0.171919 0.176627 0.180126 0.185583 0.188186 0.193252 0.200646 0.205724 0.206827 0.213118 0.217445 0.224138 0.231584 0.235368 0.238082 0.242220 0.247837 0.260360 0.262455 0.264940 0.266096 0.269978 0.276098 0.280119 0.281561 0.284756 0.291335 0.303865 0.306315 0.309930 0.312809 0.316267 0.322367 0.326946 0.331366 0.333382 0.336349 0.339123 0.343106 0.345750 0.348344 0.348695 0.352901 0.359265 0.361578 0.364663 0.367742 0.369399 0.372679 0.373471 0.383388 0.385805 0.388991 0.391246 0.393336 0.395182 0.399793 0.400394 0.406799 0.411279 0.412731 0.417585 0.419524 0.421170 0.424640 0.428663 0.430742 0.433541 0.438630 0.441512 0.443715 0.449927 0.451175 0.462437 0.469492 0.478161 0.487648 0.489441 0.494234 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22.662352 22.672996 22.677678 22.680589 22.689347 22.715759 22.747403 22.771270 22.774261 22.780208 22.806785 22.835187 31.579479 41.502926 29.118702 22.046705 15.958461 15.956896 15.956914 15.956904 15.955422 15.955424 15.955948 15.955958 15.954798 15.955904 15.956271 15.955524 15.955215 15.956280 15.954587 15.954634 15.951451 15.952412 15.954290 15.952814 15.952024 15.954348 15.951956 15.956130 15.954758 15.954741 15.956107 2.515026 1.783076 1.526212 1.484205 1.505679 1.513362 1.551343 1.518235 1.610896 1.634127 1.604154 1.616739 1.624801 1.667340 1.587574 1.668669 1.610463 1.492575 1.426650 1.472624 1.500384 1.508858 1.535992 1.426397 1.445323 1.282745 0.992394 1.068555 1.167097 1.424281 1.339121 1.346740 1.373925 1.301502 1.317121 1.367757 1.347814 1.260582 1.283599 1.267476 1.275436 1.191695 1.277345 1.317180 1.340511 1.240634 1.348047 1.419886 1.150143 1.474361 1.030961 1.020557 1.235053 1.395250 1.303949 1.429952 1.386766 1.369456 1.627084 1.515036 1.687016 1.355909 1.133390 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2.255974 1.918052 1.947011 2.117536 2.287939 1.968552 1.865247 1.782824 1.778737 1.972670 2.062529 1.922178 1.964167 2.081618 1.904257 1.928714 2.002572 2.123211 1.813128 2.065341 2.020156 1.974841 2.077742 2.173325 2.519568 2.800917 2.108795 3.000476 2.946303 2.135735 2.358527 2.578315 2.117846 2.988016 2.396530 2.367695 2.264111 2.395498 2.223385 2.663196 2.613010 2.650868 2.458209 2.262353 2.500508 2.525750 2.416871 2.520988 2.341926 2.498544 2.536788 2.667965 2.837347 2.963166 2.908903 2.992948 2.893113 2.901654 2.877797 2.852812 2.872396 2.875392 2.911724 2.803088 2.951938 3.036692 2.963091 3.003982 2.940126 2.888248 2.938734 3.041747 3.041596 2.911661 2.622699 2.743217 2.678951 2.755460 2.613071 2.647292 2.842118 2.719410 2.704607 2.583406 2.704620 2.935777 2.773328 2.893924 2.696332 2.913203 2.711779 2.788850 2.742145 2.797191 3.043932 3.161965 2.993414 2.958436 3.005956 3.003075 2.928518 2.953663 4.064821 4.729783 57.410569 57.409377 57.408495 57.407723 57.409515 57.411067 57.411679 57.406833 57.406393 57.407876 57.400107 57.402339 57.402792 57.407890 57.393828 57.405440 57.393717 57.396015 57.395992 57.393970 57.391855 57.394468 57.393122 57.383315 57.390439 57.388783 57.385674 80.070107 105.849907 1.164946004284D+03 PT20057S Mon Jan 8 07:02:55 2018 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13231 0.85947 0.94618 0.90203 1.17708 1.21564 1.06899 0.40135 0.42925 0.28206 1.15898 0.83125 0.79464 0.72744 0.93620 1.12374 1.07130 0.01737 0.35099 0.19637 1.17433 0.81360 0.75615 0.40174 0.93348 0.78359 0.89628 -0.11940 0.14514 -0.15724 1.17429 0.81393 0.73458 0.64828 0.91022 0.89883 0.80420 0.24158 0.17600 0.08698 1.17427 0.81367 0.75498 0.42496 0.92309 0.80969 0.91650 -0.05187 0.17918 -0.12296 1.17432 0.81370 0.75675 0.37919 0.92649 0.79200 0.89826 -0.09365 0.17349 -0.16753 1.17430 0.81366 0.75762 0.41129 0.92885 0.79308 0.91879 -0.05904 0.18202 -0.08610 1.17433 0.81395 0.76352 0.30908 0.84159 0.82013 0.93542 -0.16209 0.12993 -0.21220 1.17426 0.81385 0.74447 0.57507 0.93876 0.80115 0.92594 0.13899 0.23678 0.28781 1.17431 0.81397 0.74884 0.54380 0.93049 0.78752 0.92697 0.09043 0.23370 0.16194 1.17433 0.81397 0.74964 0.54998 0.93341 0.78535 0.91850 0.11824 0.22453 0.16805 1.17423 0.81406 0.72651 0.74076 0.91091 0.86415 0.90125 0.23255 0.08629 0.19780 1.17423 0.81406 0.72662 0.74002 0.92864 0.88028 0.86727 0.25633 0.10259 0.15523 1.17432 0.81398 0.75200 0.55122 0.93362 0.78193 0.92953 0.05235 0.22625 0.21892 1.17430 0.81400 0.74977 0.53064 0.92758 0.79355 0.92824 0.06247 0.23472 0.19541 1.17437 0.81412 0.75539 0.50792 0.94238 0.78237 0.89887 0.15086 0.21164 0.00564 1.17439 0.81409 0.75606 0.51453 0.93171 0.77588 0.90973 0.06261 0.22447 0.07820 1.17436 0.81388 0.76167 0.32121 0.87212 0.90295 0.83718 -0.09315 -0.16501 -0.00245 1.17435 0.81388 0.76144 0.32147 0.90080 0.90946 0.80245 -0.17591 -0.19076 0.10026 1.17434 0.81401 0.75323 0.53611 0.87667 0.91867 0.84525 0.19226 0.05315 0.24306 1.17434 0.81400 0.75325 0.53802 0.91209 0.92347 0.80499 0.20515 0.03606 0.24578 1.17434 0.81401 0.75204 0.53236 0.87935 0.92237 0.83972 0.20744 0.11991 0.18164 1.17434 0.81401 0.75198 0.53191 0.90671 0.92987 0.80496 0.15998 0.13845 0.21169 1.17438 0.81410 0.75638 0.50784 0.87301 0.92262 0.82912 0.15669 0.06430 0.14025 1.17438 0.81410 0.75650 0.50863 0.90297 0.93231 0.78928 0.09037 0.08249 0.18733 1.17438 0.81411 0.75609 0.50498 0.87256 0.91594 0.83701 0.14424 0.01389 0.20947 1.17438 0.81411 0.75605 0.50481 0.90961 0.92050 0.79548 0.15066 -0.01202 0.22886 1.17438 0.81415 0.75517 0.51555 0.86299 0.93129 0.83303 0.06621 0.15355 0.14017 1.17438 0.81414 0.75528 0.51524 0.89227 0.93677 0.79806 0.02091 0.14041 0.19819 0.51899 0.25313 0.52092 0.22462 0.52122 0.23384 0.51852 0.23438 0.51975 0.25999 0.51947 0.25312 0.51980 0.25973 0.52018 0.25833 0.52046 0.22026 0.52150 0.23325 0.49885 0.14842 0.52030 0.24961 0.52048 0.25026 0.51996 0.23044 0.51979 0.22921 0.52178 0.24818 0.52192 0.24885 0.52101 0.24803 0.52081 0.24729 0.52122 0.24979 0.52129 0.25036 0.52060 0.24651 0.52060 0.24672 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 O N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.414363 -0.208277 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0.37268 0.37347 0.38339 0.38581 0.38899 0.39125 0.39334 0.39518 0.39979 0.40039 0.40680 0.41128 0.41273 0.41758 0.41952 0.42117 0.42464 0.42866 0.43074 0.43354 0.43863 0.44151 0.44371 0.44993 0.45118 0.46244 0.46949 0.47816 0.48765 0.48944 0.49423 0.50465 0.50767 0.51985 0.52084 0.52993 0.53399 0.54312 0.54863 0.55453 0.56288 0.57325 0.58447 0.59794 0.60476 0.61401 0.61708 0.61853 0.61951 0.62778 0.62880 0.63525 0.64348 0.65239 0.66505 0.67425 0.68116 0.69799 0.70062 0.70521 0.71895 0.72284 0.72546 0.73738 0.74962 0.77686 0.79284 0.81761 0.82573 0.83057 0.84864 0.85881 0.88105 0.89119 0.90725 0.91075 0.91397 0.92691 0.93232 0.93953 0.94702 0.96224 0.96680 0.97395 0.97851 0.98792 1.00349 1.00699 1.01198 1.01653 1.02415 1.03214 1.03971 1.04868 1.06943 1.08439 1.10701 1.10979 1.11507 1.13685 1.14218 1.14978 1.15988 1.18008 1.18619 1.19606 1.20812 1.21473 1.23876 1.24560 1.26332 1.28709 1.30269 1.34590 1.35543 1.37878 1.41569 1.43632 1.47796 1.48996 1.50361 1.50702 1.53650 1.62068 1.67803 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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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13241 0.85940 0.95001 0.92001 1.11194 0.99474 1.31331 0.36016 0.30229 0.49493 1.15906 0.83118 0.79988 0.74498 0.93604 1.20512 0.95743 0.05717 0.44339 0.08453 1.17437 0.81363 0.75211 0.44680 0.92365 0.81809 0.85150 -0.12838 0.09164 -0.06860 1.17440 0.81391 0.73144 0.68749 0.89661 0.71824 0.95004 0.23552 0.04179 0.21271 1.17430 0.81375 0.74938 0.45902 0.90373 0.84770 0.87443 -0.05533 0.08822 -0.03988 1.17435 0.81374 0.75479 0.40937 0.91327 0.83362 0.85210 -0.09340 0.05342 -0.04158 1.17436 0.81372 0.75405 0.45719 0.91298 0.82655 0.86688 -0.06438 0.09036 0.00054 1.17441 0.81404 0.76498 0.31576 0.82699 0.84277 0.89620 -0.11556 0.05363 -0.05463 1.17426 0.81392 0.73728 0.59000 0.92471 0.84234 0.88545 0.11539 0.25877 0.26403 1.17436 0.81398 0.74735 0.56844 0.91904 0.82310 0.87568 0.12361 0.20403 0.17886 1.17431 0.81406 0.74437 0.54840 0.92108 0.83895 0.87464 0.08061 0.21350 0.19207 1.17426 0.81412 0.72641 0.70977 0.89824 0.89965 0.85896 0.20298 0.12096 0.15206 1.17426 0.81412 0.72628 0.70890 0.92949 0.89864 0.82904 0.22326 0.12008 0.13399 1.17437 0.81401 0.75109 0.56926 0.91625 0.82617 0.87592 0.05146 0.22359 0.21792 1.17435 0.81404 0.74842 0.54998 0.91177 0.83268 0.87707 0.05212 0.23324 0.20870 1.17441 0.81416 0.75432 0.52253 0.92989 0.81778 0.85546 0.13732 0.16472 0.07146 1.17443 0.81413 0.75576 0.52383 0.92286 0.81357 0.86212 0.07971 0.16116 0.12497 1.17443 0.81398 0.75797 0.38767 0.86946 0.88829 0.81700 -0.09034 -0.12569 0.07432 1.17443 0.81397 0.75781 0.38816 0.83673 0.88978 0.84785 0.00117 -0.12602 -0.01037 1.17438 0.81402 0.75175 0.55667 0.88773 0.90475 0.82197 0.22043 0.01822 0.22056 1.17438 0.81402 0.75164 0.55771 0.85006 0.90727 0.85760 0.22457 0.01509 0.21580 1.17438 0.81408 0.75003 0.55510 0.87376 0.92045 0.82072 0.13571 0.13644 0.22635 1.17438 0.81408 0.74990 0.55517 0.84239 0.92200 0.85068 0.16415 0.12788 0.20265 1.17442 0.81412 0.75510 0.52843 0.86961 0.91878 0.81392 0.07569 0.09747 0.19635 1.17442 0.81411 0.75489 0.53091 0.83375 0.92120 0.84751 0.12339 0.09573 0.15394 1.17442 0.81415 0.75582 0.52326 0.88375 0.90488 0.81322 0.17616 -0.01380 0.19025 1.17442 0.81415 0.75576 0.52413 0.84539 0.90717 0.84917 0.19742 -0.01466 0.17028 1.17442 0.81417 0.75534 0.53321 0.86764 0.92616 0.80882 0.07152 0.13391 0.15522 1.17442 0.81417 0.75532 0.53373 0.83527 0.92914 0.83823 0.12301 0.13374 0.10285 0.51076 0.27019 0.51707 0.23208 0.51634 0.24615 0.51676 0.23883 0.51205 0.23868 0.51211 0.23954 0.51192 0.23544 0.51255 0.24162 0.51532 0.22999 0.51664 0.24631 0.48908 0.16383 0.51608 0.25996 0.51634 0.26113 0.51420 0.22831 0.51406 0.22474 0.51593 0.25298 0.51596 0.25296 0.51598 0.25541 0.51580 0.25299 0.51610 0.25705 0.51606 0.25672 0.51580 0.25426 0.51572 0.25348 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 O N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.439202 -0.218792 0.325191 -0.462156 0.184695 0.330312 0.167755 0.481409 -0.606140 -0.428459 -0.401989 -0.557416 -0.558064 -0.420056 -0.402361 -0.242053 -0.232542 0.432914 0.426498 -0.370484 -0.368143 -0.407011 -0.403271 -0.243890 -0.249857 -0.222105 -0.223219 -0.240406 -0.239881 0.219051 0.250850 0.237511 0.244416 0.249270 0.248344 0.252640 0.245835 0.254684 0.237051 0.347091 0.223958 0.222526 0.257489 0.261193 0.231088 0.231083 0.228611 0.231210 0.226849 0.227220 0.229945 0.230806 0.00000 1.52256991e+00 -4.93011899e-01 -2.48993815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8700 -1.2531 -0.6329 4.1167 -162.4716 -163.9201 -159.9061 6.2772 -1.3101 -5.1736 -0.3723 -1.8208 2.1932 6.2772 -1.3101 -5.1736 -12.7130 -15.5594 -11.6263 75.9546 -27.5557 16.6276 7.9385 2.9953 -6.6700 -1.6852 -12425.0889 -4967.7227 -1652.1927 619.8757 -13.7268 735.5837 990.5109 8.0333 980.6201 -3045.6182 -2300.4860 -1213.4834 50.7529 -5.9220 278.1154 0 -1171.0669731 6.459E-9 1.451E-5 -0.2768241,-1.3537544,1.6305785,4.6669422,-0.9740081,-3.8464295 C01 [X(C27H23N1O1)] 1.5225699 -0.4930119 -0.2489938 @ -0.000017018 0.000002699 -0.000038559 0.000022845 -0.000019161 -0.000041675 -0.000009883 -0.000003020 -0.000034160 0.000019107 0.000031988 0.000072214 -0.000012442 0.000010221 0.000002452 0.000006932 -0.000003569 -0.000017888 0.000013542 -0.000016945 -0.000009516 0.000002662 0.000046901 -0.000026197 0.000011072 -0.000008098 0.000022172 0.000011648 -0.000001480 0.000006975 -0.000022349 -0.000009726 0.000019991 0.000011648 -0.000034705 0.000041222 -0.000007633 0.000023744 0.000017508 -0.000014156 0.000004339 0.000008997 -0.000009891 0.000003185 0.000002849 0.000004239 0.000000569 -0.000012099 0.000006426 -0.000007404 0.000009276 -0.000007367 0.000024399 -0.000002552 -0.000043832 0.000014219 0.000020102 -0.000000554 -0.000002215 0.000004899 0.000010219 -0.000039845 -0.000012676 0.000003308 0.000001331 -0.000001444 0.000016922 0.000006697 -0.000011716 -0.000005080 0.000002027 -0.000005462 0.000004250 0.000017004 -0.000000832 0.000006973 -0.000008411 -0.000003578 0.000004284 -0.000012099 -0.000006146 0.000007096 0.000004571 0.000005413 -0.000009334 0.000003586 0.000009222 -0.000006630 -0.000022102 -0.000011391 0.000005918 -0.000002978 -0.000009173 -0.000000791 -0.000007662 -0.000001143 0.000017250 -0.000007681 -0.000006700 0.000000600 0.000003632 -0.000006066 -0.000027210 0.000011209 0.000003628 0.000009761 0.000006536 0.000003248 -0.000014458 -0.000010485 -0.000010684 0.000004377 0.000000218 -0.000002417 0.000000204 -0.000005141 0.000001200 0.000004059 -0.000005701 0.000011246 -0.000002826 -0.000002594 0.000000986 -0.000002548 -0.000001189 -0.000000333 0.000006058 -0.000001158 -0.000003969 -0.000000655 0.000010071 0.000008621 0.000001857 0.000002608 -0.000000102 0.000000656 -0.000002277 -0.000000420 0.000002335 -0.000002375 0.000000337 -0.000002590 0.000000400 0.000003043 0.000002914 0.000002869 0.000001571 -0.000000382 0.000002205 -0.000000915 -0.000000495 -0.000002769 -0.000000492 -0.000001041 0.000003561 0.000001131 354.29499999999973 AuxInfo=1/0/N:28,29,24,26,25,27,17,16,20,22,21,23,15,14,11,10,9,12,13,18,19,8,7,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:52ONC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s2;s3s8;s5;s8s10;s2;s2;s6;s7;s14;s15s16;s12;s13;s18;s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s4;s9;s10;s11;s12;s12;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000227151 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C27H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.29499999999973 0 1 AuxInfo=1/0/N:28,29,24,26,25,27,17,16,20,22,21,23,15,14,11,10,9,12,13,18,19,8,7,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:52ONC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s2;s3s8;s5;s8s10;s2;s2;s6;s7;s14;s15s16;s12;s13;s18;s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s4;s9;s10;s11;s12;s12;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14817.inp" -scrdir="/scratch/" chk=000227151-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 000227151 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000054 0.092036 0.024016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.908981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2448.5531700906 336 788 336 100 100 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 52 52 52 1.00e+00 60 F C27H23NO 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 0 354.29499999999973 AuxInfo=1/0/N:28,29,24,26,25,27,17,16,20,22,21,23,15,14,11,10,9,12,13,18,19,8,7,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:52ONC3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5s6;s2;s3s8;s5;s8s10;s2;s2;s6;s7;s14;s15s16;s12;s13;s18;s19;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s4;s9;s10;s11;s12;s12;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2089857 0.0970572 0.0702119 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 19625 LenP2D= 59584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.61D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 316 316 316 317 317 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1170.67827148792 -1170.79877297474 -0.120501486823 -1170.99740268324 -0.198629708503 -1170.53873012458 0.458672558663 -1171.01591429661 -0.477184172027 -1171.06593517874 -0.050020882134 -1171.06678316185 -0.000847983113 -1171.06682676034 -0.000043598482 -1171.06683405264 -0.000007292307 -1171.06684048038 -0.000006427739 -1171.06686470173 -0.000024221345 -1171.06686109172 0.000003610010 -1171.06686511907 -0.000004027349 -1171.06686525994 -0.000000140871 -1171.06686526148 -0.000000001543 -1171.06686526163 -0.000000000146 -1171.06686526169 -0.000000000062 -1171.06686526 17 1.164946621852e+03 -7.618314225372e+03 2.833747568168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 939524096 MDV= 939292039 LenX= 939292039 LenY= 939178702 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 1.10D+03 2.06D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 1.88D+02 2.41D+00. 156 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 6.32D-01 4.96D-02. 156 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 3.10D-04 1.17D-03. 109 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 7.23D-08 2.72D-05. 13 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 1.60D-11 4.29D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 5.81D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 749 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.453 -9.966 309.325 -3.610 6.479 198.173 788.124 -17.469 569.957 -7.502 27.685 403.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10754.700S Mon Jan 8 07:48:06 2018 -18.75717 -14.02572 -9.95498 -9.95095 -9.94400 -9.94289 -9.92164 -9.92052 -9.91283 -9.91184 -9.91146 -9.91131 -9.91069 -9.91060 -9.91042 -9.90987 -9.90810 -9.90732 -9.90666 -9.90553 -9.90444 -9.90337 -9.90083 -9.90078 -9.89996 -9.89945 -9.89754 -9.89698 -9.89663 -0.92188 -0.87636 -0.79804 -0.78341 -0.78008 -0.76009 -0.72032 -0.71225 -0.69537 -0.68240 -0.67913 -0.67778 -0.66923 -0.64879 -0.64050 -0.61125 -0.60156 -0.56351 -0.55292 -0.54882 -0.54048 -0.53427 -0.52110 -0.51582 -0.50710 -0.47981 -0.47335 -0.46072 -0.45550 -0.44789 -0.44421 -0.42209 -0.41729 -0.41313 -0.40876 -0.40700 -0.39590 -0.39232 -0.38947 -0.38451 -0.37930 -0.37713 -0.37377 -0.36992 -0.36772 -0.36489 -0.36119 -0.35915 -0.33880 -0.32878 -0.32119 -0.32029 -0.31888 -0.31033 -0.30993 -0.30813 -0.30398 -0.30311 -0.30107 -0.28987 -0.27596 -0.26331 -0.23215 -0.23107 -0.22699 -0.22638 -0.22121 -0.22010 -0.21560 -0.20955 -0.16164 -0.05428 -0.04962 -0.04593 -0.04309 -0.04144 -0.04030 -0.02203 0.01007 0.04492 0.07506 0.08011 0.08130 0.08437 0.09101 0.09174 0.09685 0.10339 0.10807 0.10908 0.11644 0.12663 0.12693 0.12816 0.13041 0.13228 0.13365 0.13607 0.13832 0.14062 0.14245 0.14942 0.15360 0.16127 0.16347 0.17192 0.17662 0.18013 0.18559 0.18818 0.19325 0.20065 0.20572 0.20681 0.21312 0.21744 0.22414 0.23159 0.23537 0.23809 0.24221 0.24784 0.26038 0.26245 0.26494 0.26611 0.26998 0.27613 0.28018 0.28146 0.28478 0.29131 0.30390 0.30632 0.30994 0.31282 0.31627 0.32238 0.32698 0.33141 0.33339 0.33636 0.33915 0.34311 0.34578 0.34835 0.34871 0.35293 0.35927 0.36158 0.36468 0.36775 0.36940 0.37268 0.37351 0.38341 0.38583 0.38898 0.39128 0.39335 0.39519 0.39988 0.40040 0.40677 0.41131 0.41275 0.41760 0.41956 0.42119 0.42467 0.42869 0.43077 0.43357 0.43867 0.44154 0.44373 0.44994 0.45119 0.46245 0.46952 0.47818 0.48766 0.48943 0.49424 0.50467 0.50770 0.51985 0.52086 0.52994 0.53400 0.54315 0.54863 0.55457 0.56291 0.57326 0.58448 0.59795 0.60479 0.61402 0.61708 0.61852 0.61953 0.62779 0.62882 0.63523 0.64346 0.65245 0.66507 0.67426 0.68120 0.69801 0.70061 0.70523 0.71896 0.72285 0.72548 0.73738 0.74960 0.77685 0.79285 0.81761 0.82573 0.83060 0.84865 0.85883 0.88106 0.89118 0.90725 0.91075 0.91397 0.92691 0.93233 0.93953 0.94703 0.96223 0.96679 0.97397 0.97854 0.98792 1.00349 1.00699 1.01197 1.01655 1.02418 1.03216 1.03972 1.04868 1.06943 1.08438 1.10700 1.10980 1.11509 1.13684 1.14217 1.14982 1.15989 1.18007 1.18619 1.19606 1.20816 1.21473 1.23874 1.24559 1.26332 1.28708 1.30272 1.34589 1.35544 1.37876 1.41572 1.43637 1.47797 1.48998 1.50363 1.50703 1.53650 1.62069 1.67802 22.28455 22.30893 22.31351 22.46260 22.52775 22.53661 22.54278 22.55168 22.55228 22.58801 22.60634 22.61092 22.62508 22.63205 22.65485 22.66235 22.67300 22.67768 22.68060 22.68935 22.71577 22.74741 22.77128 22.77425 22.78021 22.80679 22.83519 31.57949 41.50294 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 O N C C C C C C C C C C C C C C C C C C C C C C C C 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 -0.439240 -0.218773 0.325232 -0.462108 0.184618 0.330364 0.167808 0.481462 -0.606162 -0.428432 -0.402018 -0.557640 -0.557860 -0.420052 -0.402343 -0.242090 -0.232523 0.432974 0.426268 -0.370288 -0.368052 -0.406922 -0.403321 -0.243860 -0.249852 -0.222104 -0.223210 -0.240442 -0.239851 0.219017 0.250872 0.237503 0.244407 0.249297 0.248395 0.252583 0.245760 0.254658 0.237015 0.347087 0.223957 0.222505 0.257429 0.261229 0.231021 0.231126 0.228569 0.231204 0.226816 0.227220 0.229947 0.230800 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 O N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.092153 -0.218773 0.325232 -0.243091 0.184618 0.330364 0.167808 0.481462 -0.355290 -0.190929 -0.157611 -0.059948 -0.059516 -0.165395 -0.165328 -0.018134 -0.010018 0.432974 0.426268 -0.112859 -0.106823 -0.175902 -0.172196 -0.015291 -0.018648 0.004712 0.004010 -0.010495 -0.009051 0.00000 -1.57983821e+00 -6.79327014e-02 3.50178837e-01 4.55453056e+02 -9.96550704e+00 3.09325160e+02 -3.61043515e+00 6.47863106e+00 1.98173382e+02 -15.4075 -7.8110 -3.9139 0.0003 0.0005 0.0007 14.0035 18.5618 21.8768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3145 18.4252 21.3929 27.0296 33.8481 41.5311 63.0797 102.1781 113.6271 121.5851 148.3098 157.4496 167.3373 187.3753 203.7781 216.5266 232.6486 245.2233 306.7956 313.9777 354.9164 361.4656 384.3019 403.3832 403.9461 434.4563 443.2209 457.3582 457.9822 461.5131 508.4441 538.0997 540.4787 557.3369 578.4332 600.4740 602.7628 614.3493 615.6975 635.7488 664.4256 703.0246 704.3024 705.8903 723.1932 736.0242 740.2226 747.8761 764.2754 779.5344 785.4042 788.2754 822.7455 825.8889 852.2242 857.6080 861.9462 878.2060 888.0957 902.7136 906.7925 944.7462 946.4270 961.5061 970.0616 973.5988 979.8483 982.1527 982.5783 989.2835 989.3529 993.3181 998.6768 999.7418 1023.7474 1025.1358 1026.3333 1052.2876 1082.6689 1086.2582 1093.9911 1124.6303 1147.3312 1157.4272 1166.2906 1170.2997 1171.9905 1172.5058 1183.4653 1184.7098 1187.2461 1195.9474 1203.6612 1227.8284 1235.3863 1255.6655 1267.7759 1290.6697 1297.6526 1302.3936 1305.7317 1335.2497 1343.2399 1346.0256 1365.0708 1382.9601 1386.8776 1392.8888 1400.3746 1437.6713 1439.8715 1446.8376 1458.5985 1464.3214 1468.1792 1477.8980 1483.1567 1486.2268 1503.7700 1583.7548 1593.3261 1594.2806 1595.6764 1613.3752 1613.7225 1621.3343 1633.2410 2932.2124 2966.4849 2972.6738 3018.4415 3023.2862 3110.7009 3110.9819 3121.7706 3124.8479 3125.2650 3126.3355 3128.5465 3134.2710 3136.8686 3137.6035 3146.2746 3147.6615 3148.3733 3157.2867 3162.3848 3163.1189 3163.7007 3545.6882 5.3078 5.4277 4.1504 4.8672 4.6323 4.1303 4.8489 4.1783 4.6198 5.0023 4.0125 5.4586 4.6547 4.2685 1.3372 3.5066 3.7829 4.1942 4.1702 4.6520 3.1839 4.7738 3.5455 2.8340 2.8467 3.2538 3.2013 2.6418 2.8671 3.4638 4.7224 4.5007 5.1721 4.7784 4.3636 4.8283 4.1003 6.4107 6.3707 4.9282 4.9851 2.4581 2.8497 3.2299 4.8598 1.4073 1.4616 1.5565 3.7941 3.3049 3.2162 4.4218 1.6734 2.4171 1.6203 1.2503 1.3108 1.6414 3.4632 1.3713 1.3997 1.5284 1.3789 2.5591 2.1102 3.5856 1.3995 1.3904 1.3472 6.0002 5.8352 3.2339 1.4890 1.4090 2.1483 2.2122 2.2333 2.0916 1.5864 1.6497 1.9412 2.3534 1.2615 2.4003 1.2883 1.2951 1.0532 1.0528 1.5622 1.1620 1.1366 2.6580 2.3502 1.4424 1.5703 1.5641 1.4833 1.3787 1.4623 1.4581 1.8282 1.6618 1.3461 1.3924 6.3156 4.6314 5.3489 3.4327 2.4936 2.1420 2.1428 2.5518 1.5664 2.7589 1.4126 2.2634 2.0170 1.7349 3.6151 7.2137 6.0826 6.1048 6.6320 5.9159 5.9104 7.2367 7.0862 1.0825 1.0617 1.0613 1.0997 1.0996 1.0877 1.0877 1.0853 1.0859 1.0886 1.0877 1.0884 1.0895 1.0912 1.0912 1.0948 1.0954 1.0953 1.0945 1.1002 1.1014 1.1013 1.0663 0.0003 0.0011 0.0011 0.0021 0.0031 0.0042 0.0114 0.0257 0.0351 0.0436 0.0520 0.0797 0.0768 0.0883 0.0327 0.0969 0.1206 0.1486 0.2313 0.2702 0.2363 0.3675 0.3085 0.2717 0.2737 0.3619 0.3705 0.3256 0.3543 0.4347 0.7193 0.7678 0.8902 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