Gaussian 09 GINC-KIMIK2035 CBGUSER 000150504 EM64L-G09RevD.01 2-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 406.23729999999966 0 1 AuxInfo=1/0/N:28,27,30,25,26,24,31,23,15,22,20,21,18,29,17,13,19,16,11,10,12,14,9,6,4,3,5,7,8,2,1/E:(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,28.1,29.1/rA:50OOOOOOO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;;s2;s16s17;s16;s16;s19;s19;s17;s18;s20s23;s21s24;s20;s22s27;s9s21;s22;s29s30;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s23;s24;s25;s26;s27;s28;s30;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31757.inp" -scrdir="/scratch/" chk=000150504.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 000150504 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 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 30 30 31 13 14 14 17 10 39 11 40 12 41 15 49 9 9 29 11 12 32 13 33 14 34 15 35 36 37 38 18 19 20 18 23 24 21 22 25 27 26 29 28 30 25 42 26 43 44 45 28 46 47 31 31 48 50 1.4286 1.4256 1.4273 1.3655 1.4284 0.9726 1.4252 0.9725 1.4273 0.9724 1.4159 0.9726 1.2519 1.2518 1.4261 1.5288 1.5288 1.0969 1.5305 1.0969 1.5287 1.0965 1.5255 1.0986 1.0977 1.095 1.0937 1.4145 1.417 1.4143 1.4025 1.3938 1.4013 1.4145 1.4144 1.4024 1.4014 1.4012 1.4025 1.4014 1.4026 1.3939 1.0865 1.3963 1.0884 1.088 1.0753 1.3963 1.0882 1.0882 1.3937 1.3939 1.0881 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 10 11 12 15 7 7 8 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 2 2 12 6 6 6 13 13 37 18 18 19 2 2 18 16 16 17 16 16 21 16 16 25 19 19 26 19 19 28 17 17 25 18 18 26 20 20 23 21 21 24 20 20 28 22 22 27 9 9 21 22 22 31 29 29 30 1 2 3 4 5 6 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 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 30 30 30 31 31 31 14 17 39 40 41 49 8 29 29 11 12 32 12 32 32 10 13 33 13 33 33 10 14 34 14 34 34 11 15 35 15 35 35 2 12 36 12 36 36 13 37 38 37 38 38 19 20 20 18 23 23 17 24 24 21 22 22 25 27 27 26 29 29 28 30 30 25 42 42 26 43 43 23 44 44 24 45 45 28 46 46 27 47 47 21 31 31 31 48 48 30 50 50 112.5584 116.9062 107.4181 107.9863 108.0847 107.6243 122.5193 118.7353 118.7455 108.0162 109.442 106.3972 111.2193 111.0106 110.5939 109.3034 109.306 107.3964 110.7844 109.4004 110.5783 109.3908 108.2577 106.8147 111.3264 110.2688 110.649 109.9398 107.5514 108.4884 111.7252 111.0484 107.9601 109.74 110.5208 109.8008 107.9308 109.4638 109.3533 108.5622 107.7541 108.3693 111.462 111.7445 108.8214 119.985 120.037 119.978 121.4382 117.9787 120.5832 119.2921 119.231 121.4769 119.9788 119.9973 120.0239 119.303 119.2324 121.4645 119.2357 119.2895 121.4749 119.2225 119.3024 121.4751 120.2087 121.2805 118.4957 120.7846 120.8635 118.3519 120.576 120.5884 118.835 120.785 129.8344 109.3806 120.7872 120.5335 118.6793 120.7826 120.5331 118.6843 122.1349 117.2534 120.6117 120.5956 120.5478 118.8566 120.1768 122.5977 117.2254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 17 17 17 14 14 39 39 39 40 40 40 41 41 41 49 49 49 7 7 8 8 3 3 3 12 12 12 32 32 32 3 3 3 11 11 11 32 32 32 4 4 4 10 10 10 33 33 33 5 5 5 10 10 10 34 34 34 1 1 1 11 11 11 35 35 35 19 19 20 20 18 18 20 20 18 18 19 19 2 2 23 23 2 2 18 18 16 16 17 17 16 16 22 22 16 16 21 21 16 16 27 27 16 16 25 25 19 19 29 29 19 19 26 26 19 19 30 30 19 19 28 28 17 17 42 42 18 18 43 43 20 20 46 46 9 9 21 21 22 22 48 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 29 29 29 29 30 30 30 30 13 13 13 14 14 14 14 14 14 17 17 10 10 10 11 11 11 12 12 12 15 15 15 29 29 29 29 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 29 29 29 29 28 28 28 28 30 30 30 30 25 25 25 25 26 26 26 26 28 28 28 28 31 31 31 31 31 31 31 31 11 15 35 2 12 36 1 12 36 18 23 11 12 32 10 13 33 10 14 34 13 37 38 21 31 21 31 4 13 33 4 13 33 4 13 33 5 14 34 5 14 34 5 14 34 1 15 35 1 15 35 1 15 35 1 2 36 1 2 36 1 2 36 6 37 38 6 37 38 6 37 38 17 24 17 24 21 22 21 22 25 27 25 27 16 24 16 24 25 42 25 42 26 43 26 43 26 29 26 29 28 30 28 30 23 44 23 44 28 46 28 46 24 45 24 45 9 31 9 31 27 47 27 47 31 48 31 48 20 44 20 44 21 45 21 45 22 47 22 47 30 50 30 50 29 50 29 50 63.2117 -174.9362 -58.3997 178.8979 -62.1837 58.5362 -59.2014 -179.7029 61.3646 120.0285 -59.9993 57.9167 179.1427 -61.3395 -61.8714 59.5344 179.5369 60.5503 -60.9233 179.8927 -58.0011 62.8481 -179.5542 -179.9763 0.0053 -0.0042 179.9773 -69.8118 169.6818 47.5242 170.0726 49.5662 -72.5913 46.4775 -74.0289 163.8136 72.5492 -167.8495 -44.6379 -168.1831 -48.5818 74.6298 -44.3507 75.2506 -161.5379 -176.398 64.2698 -56.3276 -55.8932 -175.2254 64.1772 65.5736 -53.7586 -174.356 174.1553 -65.8338 53.169 53.8833 173.8941 -67.1031 -69.1107 50.9001 169.9029 58.7968 -59.7353 178.2581 179.5311 60.9991 -61.0075 -58.0854 -176.6175 61.3759 179.9859 0.009 -0.0218 -179.9986 -0.0136 -179.9991 179.9941 0.0086 -0.0004 179.9962 179.992 -0.0114 -179.9959 -0.0196 0.0326 -179.9911 -179.9936 -1.4288 -0.0211 178.5437 0.0148 179.9415 -179.9615 -0.0349 -0.0055 179.9972 179.9799 -0.0173 0.0033 -179.9853 -179.9822 0.0292 0.0122 -179.6901 -179.9843 0.3134 0.0025 -179.9929 179.999 0.0036 0.0295 -179.9724 -179.9733 0.0248 179.9822 0.0013 -0.015 -179.9959 -0.0123 -179.9988 179.976 -0.0105 -0.0254 179.9925 179.9863 0.0043 -0.0016 179.7058 -178.6059 1.1015 -0.0345 179.967 -179.963 0.0386 0.0095 179.9963 -179.995 -0.0083 -179.9792 0.0195 0.0026 -179.9987 0.0096 -179.9891 179.9919 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 25200 NPrTT= 131013 LenC2= 20056 LenP2D= 61442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.33D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00349 0.00446 0.00532 0.00754 0.01048 0.01088 0.01334 0.01362 0.01458 0.01502 0.01876 0.01906 0.01929 0.01971 0.02000 0.02004 0.02010 0.02020 0.02063 0.02073 0.02089 0.02094 0.02096 0.02099 0.02111 0.02112 0.02115 0.02117 0.02138 0.02154 0.02171 0.02213 0.02294 0.02962 0.03101 0.04148 0.04656 0.04843 0.04992 0.05340 0.05458 0.05518 0.05899 0.05992 0.06109 0.06949 0.07156 0.07283 0.08180 0.08987 0.09151 0.10400 0.11540 0.11844 0.12966 0.13827 0.14794 0.15489 0.15813 0.15986 0.15996 0.16000 0.16001 0.16004 0.16012 0.16152 0.16233 0.16771 0.17025 0.18235 0.18827 0.19636 0.20243 0.22072 0.22363 0.22504 0.22591 0.22741 0.23800 0.24396 0.24482 0.24614 0.24678 0.24957 0.25001 0.25086 0.25441 0.27506 0.28616 0.28905 0.29263 0.29877 0.31685 0.32878 0.33232 0.33607 0.33941 0.34030 0.34198 0.34276 0.34460 0.34987 0.35014 0.35020 0.35027 0.35045 0.35071 0.35189 0.35256 0.35993 0.36699 0.37239 0.38339 0.40086 0.40683 0.41258 0.41509 0.41726 0.42132 0.42360 0.43032 0.43618 0.43796 0.44334 0.44463 0.44562 0.44772 0.45130 0.45219 0.45260 0.45783 0.46035 0.46243 0.46773 0.48574 0.51594 0.52519 0.52836 0.52886 0.53404 0.77358 0.81430 0.82573 RFO step: Lambda=-3.20774708D-08. 1 2 0.00091050 0.00000032 0.00000017 0.00000005 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 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 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2.77612 2.72800 2.66550 2.76549 1.87557 2.79092 1.87731 2.76354 1.87392 2.75954 1.87512 2.45274 2.45052 2.79780 2.90482 2.90510 2.11075 2.91680 2.08597 2.90891 2.09526 2.89442 2.10913 2.10262 2.09820 2.08159 2.71770 2.72306 2.72869 2.69553 2.66826 2.71589 2.74813 2.73057 2.68719 2.72475 2.73814 2.71938 2.72690 2.68830 2.65919 2.06793 2.61849 2.06644 2.07099 2.05670 2.61495 2.07130 2.07030 2.68066 2.63900 2.06951 2.06380 1.99156 2.08336 1.88663 1.90589 1.87712 1.87775 2.12839 2.05702 2.09778 1.95605 1.84835 1.91769 1.95553 1.89162 1.89360 1.91721 1.96984 1.81409 1.90934 1.92410 1.92760 1.92203 1.86899 1.94596 1.92632 1.90259 1.89779 1.90209 1.82592 1.90189 1.99873 1.92305 1.90809 1.80768 1.91871 1.93027 1.93374 1.93604 1.93385 1.93520 1.94921 1.85190 1.90029 1.92356 1.90322 2.09365 2.08832 2.10118 2.02980 2.12650 2.12508 2.07214 2.07477 2.13626 2.10073 2.07220 2.11025 2.08055 2.08055 2.12205 2.05560 2.03864 2.18895 2.09158 2.08143 2.11018 2.08042 2.08402 2.11712 2.12176 2.06180 2.09963 2.11971 2.07788 2.08537 2.11986 2.06564 2.09769 2.10807 2.07071 2.10441 2.11276 2.06492 2.10550 2.15846 2.00089 2.12384 2.10583 2.08367 2.09369 2.10637 2.05800 2.11882 1.05755 -3.08054 -1.04153 -3.09898 -1.03202 1.10904 -2.20985 2.01681 -0.13867 2.43510 -0.76987 0.80566 2.94292 -1.29851 -1.23616 0.89963 2.98852 -0.98769 -3.08261 1.12663 -1.01416 1.10855 -3.10281 3.12874 -0.01414 -0.01436 3.12595 -1.07140 3.04051 0.91756 3.13669 0.96542 -1.15753 1.04783 -1.12344 3.03679 1.14500 -3.07830 -0.99506 -3.00059 -0.94071 1.14253 -0.91289 1.14700 -3.05295 -3.12587 1.11951 -1.03988 -0.98568 -3.02348 1.10031 1.13516 -0.90265 -3.06204 3.03216 -1.26352 0.89322 0.93999 2.92749 -1.19896 -1.14616 0.84135 2.99808 1.13443 -1.01673 -3.10354 -3.06768 1.06435 -1.02246 -0.90031 -3.05147 1.14490 3.13974 0.00287 0.00552 -3.13135 -0.00115 -3.14064 3.13301 -0.00647 -0.00991 -3.14147 3.13909 0.00753 3.08724 -0.05925 0.00897 -3.13752 -3.09361 -0.01241 -0.01884 3.06236 -0.00172 3.14061 -3.13841 0.00392 -0.00169 3.14146 3.13775 -0.00229 0.00111 -3.14153 -3.13836 0.00218 0.00001 -3.11867 3.13132 0.01264 -0.00312 3.13718 -3.13443 0.00587 0.00290 -3.13779 -3.14040 0.00210 3.14108 0.00086 0.00118 -3.13904 0.00330 -3.13928 -3.13723 0.00338 -0.00056 -3.14113 3.13997 -0.00059 0.01420 3.13279 -3.06581 0.05277 -0.00122 3.13946 3.13963 -0.00288 -0.00227 3.14033 3.14064 0.00005 -3.13963 0.00108 0.00071 3.14142 -0.00087 -3.14155 3.13969 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.005123 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.318884e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 30 30 31 13 14 14 17 10 39 11 40 12 41 15 49 9 9 29 11 12 32 13 33 14 34 15 35 36 37 38 18 19 20 18 23 24 21 22 25 27 26 29 28 30 25 42 26 43 44 45 28 46 47 31 31 48 50 1.4875 1.469 1.4436 1.4105 1.4635 0.9925 1.4768 0.9934 1.4624 0.9917 1.4603 0.9923 1.2979 1.2968 1.4805 1.5371 1.5374 1.1169 1.5435 1.1038 1.5393 1.1088 1.5316 1.1161 1.1127 1.1103 1.1015 1.4381 1.441 1.444 1.4264 1.412 1.4372 1.4542 1.4449 1.422 1.4419 1.449 1.439 1.443 1.4226 1.4072 1.0943 1.3856 1.0935 1.0959 1.0884 1.3838 1.0961 1.0956 1.4185 1.3965 1.0951 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 10 11 12 15 7 7 8 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 2 2 12 6 6 6 13 13 37 18 18 19 2 2 18 16 16 17 16 16 21 16 16 25 19 19 26 19 19 28 17 17 25 18 18 26 20 20 23 21 21 24 20 20 28 22 22 27 9 9 21 22 22 31 29 29 30 1 2 3 4 5 6 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 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 30 30 30 31 31 31 14 17 39 40 41 49 8 29 29 11 12 32 12 32 32 10 13 33 13 33 33 10 14 34 14 34 34 11 15 35 15 35 35 2 12 36 12 36 36 13 37 38 37 38 38 19 20 20 18 23 23 17 24 24 21 22 22 25 27 27 26 29 29 28 30 30 25 42 42 26 43 43 23 44 44 24 45 45 28 46 46 27 47 47 21 31 31 31 48 48 30 50 50 114.1057 119.3743 108.0934 109.2004 107.5521 107.5817 121.9445 117.8604 120.1951 112.0753 105.8984 109.8744 112.0475 108.3832 108.4933 109.8539 112.8623 103.9393 109.3931 110.2486 110.4377 110.1244 107.0828 111.4932 110.3767 109.0022 108.7416 108.9805 104.6177 108.9686 114.5175 110.183 109.329 103.5775 109.9433 110.5929 110.786 110.928 110.7995 110.8796 111.68 106.1036 108.88 110.2139 109.0459 119.9567 119.6525 120.3894 116.3012 121.8418 121.7538 118.7274 118.8768 122.3952 120.3631 118.7283 120.9085 119.2059 119.2063 121.5851 117.7772 116.8053 125.4174 119.8385 119.2576 120.9038 119.2019 119.4116 121.2933 121.5675 118.1325 120.3 121.4493 119.0552 119.4825 121.4582 118.3514 120.1904 120.7836 118.6422 120.5742 121.0525 118.3104 120.6371 123.6699 114.6429 121.6872 120.655 119.3851 119.9599 120.6863 117.9134 121.4003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 17 17 17 14 14 39 39 39 40 40 40 41 41 41 49 49 49 7 7 8 8 3 3 3 12 12 12 32 32 32 3 3 3 11 11 11 32 32 32 4 4 4 10 10 10 33 33 33 5 5 5 10 10 10 34 34 34 1 1 1 11 11 11 35 35 35 19 19 20 20 18 18 20 20 18 18 19 19 2 2 23 23 2 2 18 18 16 16 17 17 16 16 22 22 16 16 21 21 16 16 27 27 16 16 25 25 19 19 29 29 19 19 26 26 19 19 30 30 19 19 28 28 17 17 42 42 18 18 43 43 20 20 46 46 9 9 21 21 22 22 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 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 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 29 29 29 29 30 30 30 13 13 13 14 14 14 14 14 14 17 17 10 10 10 11 11 11 12 12 12 15 15 15 29 29 29 29 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 29 29 29 29 28 28 28 28 30 30 30 30 25 25 25 25 26 26 26 26 28 28 28 28 31 31 31 31 31 31 31 11 15 35 2 12 36 1 12 36 18 23 11 12 32 10 13 33 10 14 34 13 37 38 21 31 21 31 4 13 33 4 13 33 4 13 33 5 14 34 5 14 34 5 14 34 1 15 35 1 15 35 1 15 35 1 2 36 1 2 36 1 2 36 6 37 38 6 37 38 6 37 38 17 24 17 24 21 22 21 22 25 27 25 27 16 24 16 24 25 42 25 42 26 43 26 43 26 29 26 29 28 30 28 30 23 44 23 44 28 46 28 46 24 45 24 45 9 31 9 31 27 47 27 47 31 48 31 48 20 44 20 44 21 45 21 45 22 47 22 47 30 50 30 50 29 50 29 60.5995 -176.4977 -59.6673 -177.5435 -59.1188 63.5561 -126.5645 115.5959 -7.8953 139.5108 -44.1227 46.1369 168.5958 -74.4255 -70.8108 51.5587 171.2358 -56.6259 -176.6626 64.5041 -58.102 63.5218 -177.7745 179.248 -0.8254 -0.8427 179.084 -61.391 174.2049 52.5746 179.7163 55.3122 -66.3181 60.0324 -64.3716 173.9981 65.6201 -176.3558 -56.9881 -171.9033 -53.8792 65.4885 -52.284 65.7401 -174.8921 -179.1148 64.1287 -59.5993 -56.4873 -173.2438 63.0282 65.0288 -51.7276 -175.4556 173.7095 -72.4084 51.1567 53.8343 167.7164 -68.7185 -65.6912 48.1909 171.7559 64.9985 -58.2534 -177.8202 -175.7666 60.9815 -58.5853 -51.5831 -174.8351 65.5982 179.8983 0.1682 0.3197 -179.4104 -0.0654 -179.9457 179.51 -0.3702 -0.5745 -179.9964 179.8488 0.4268 176.8862 -3.3937 0.5163 -179.7636 -177.2536 -0.7177 -1.0847 175.4512 -0.1027 179.9359 -179.8224 0.2162 -0.1019 179.9864 179.7757 -0.136 0.0672 -179.9923 -179.8124 0.1282 0.0042 -178.6829 179.4119 0.7248 -0.1748 179.7528 -179.5825 0.3451 0.1711 -179.7748 -179.9256 0.1285 179.974 0.0524 0.0699 -179.8517 0.1847 -179.8719 -179.7548 0.1886 -0.0316 -179.9729 179.9082 -0.033 0.8159 179.4975 -175.6527 3.0289 -0.0701 179.8748 179.8905 -0.1645 -0.1298 179.9281 179.944 0.0019 -179.8872 0.0624 0.041 179.9906 -0.0523 -180.0 179.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 406.23729999999966 AuxInfo=1/0/N:28,27,30,25,26,24,31,23,15,22,20,21,18,29,17,13,19,16,11,10,12,14,9,6,4,3,5,7,8,2,1/E:(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,28.1,29.1/rA:50OOOOOOO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;;s2;s16s17;s16;s16;s19;s19;s17;s18;s20s23;s21s24;s20;s22s27;s9s21;s22;s29s30;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s23;s24;s25;s26;s27;s28;s30;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333260 0.000000 4.106777 4.786842 0.000000 3.662426 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6.621205 4.049926 2.061364 2.777078 8.358951 8.178792 7.181151 7.167047 6.013399 7.181307 3.946512 4.656496 3.449518 3.467841 5.390337 2.186727 4.700651 5.910937 2.149708 6.199236 1.088357 6.232891 5.955552 2.807999 4.976498 4.217082 8.787454 8.057269 6.975476 7.602868 6.453640 6.890257 8.250842 10.153498 9.803302 8.603923 6.819700 2.484654 7.277266 0.000000 8.112252 6.302186 9.933465 11.077522 7.138447 9.848448 8.444017 8.337842 7.685277 9.037481 9.897700 7.863462 9.195789 7.045373 10.222195 3.475281 4.905788 4.677633 3.972531 2.189862 5.426768 3.459000 4.126567 5.934270 2.723507 6.235836 1.096083 2.158514 6.209390 4.649014 5.887285 8.755306 10.415021 8.386373 8.888171 6.537774 10.590703 11.114426 10.795255 10.878804 7.889234 4.835580 6.845168 2.486157 7.306140 0.000000 9.367643 7.569908 11.816714 12.734579 9.073096 10.773556 6.779557 7.287997 6.335050 10.826830 11.472617 9.565219 10.584520 8.551107 11.361190 3.950920 6.193204 5.388982 3.479894 3.455536 4.705612 2.186782 5.904639 6.220659 4.655173 5.953178 2.158739 1.095557 4.905793 2.705368 4.097337 10.664678 11.878574 9.936366 10.375989 8.188353 11.625016 12.326150 12.690035 12.595001 9.886340 6.831941 7.290927 4.812809 6.874652 2.499588 0.000000 10.005288 8.336714 12.996816 13.656746 10.414150 11.076426 4.692151 5.781522 4.603051 11.935078 12.334211 10.629572 11.310805 9.477409 11.811155 4.659900 7.124445 5.935712 3.466098 4.918465 3.982347 2.179892 7.299634 6.222802 6.322039 5.429659 4.094932 2.715950 3.437730 1.095135 2.162641 11.924421 12.597905 10.833032 11.246950 9.300318 11.933019 12.826138 13.859611 13.609322 11.275769 8.351269 7.302071 6.790983 6.057901 4.800844 2.466149 0.000000 2.449400 4.177129 6.343582 4.908872 6.085400 0.992267 9.235078 7.323706 8.051016 5.001185 4.080531 4.894658 2.613278 3.727566 1.998085 6.330211 4.925133 5.172918 7.000463 7.111677 6.684447 8.280014 5.889970 4.746502 6.897609 5.573200 8.372612 8.875167 7.776594 9.142709 8.921966 5.190333 4.342820 5.148842 2.874863 3.933982 2.408041 2.877819 6.620592 4.951631 6.844960 6.102633 4.081726 7.747248 5.651441 9.072158 9.896755 10.135110 0.000000 9.985842 8.557119 13.389301 13.771592 11.088100 10.727115 2.253209 3.870952 2.575412 12.292791 12.423978 10.998965 11.325394 9.776415 11.534637 5.373843 7.628465 6.234301 3.933088 6.213718 3.465137 3.448000 8.235005 5.927526 7.610455 4.720801 5.888719 4.665165 2.157656 2.175350 1.092116 12.452230 12.521763 11.022761 11.438526 9.814094 11.485556 12.570236 14.212963 13.839297 11.968085 9.327134 6.863760 8.341124 4.902546 6.816476 4.809679 2.512461 9.762362 0.000000 0.2640178 0.0673420 0.0570348 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= 331 331 331 331 331 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 25200 NPrTT= 131013 LenC2= 19279 LenP2D= 58675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.43D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 329 330 330 330 330 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1503.71636880458 -1503.80037589577 -0.084007091189 -1500.70688166839 3.093494227383 -1504.00114821193 -3.294266543544 -1504.19919126365 -0.198043051718 -1504.03445426201 0.164737001642 -1504.21921364226 -0.184759380247 -1504.28910248761 -0.069888845357 -1504.29264379093 -0.003541303317 -1504.29366616676 -0.001022375834 -1504.29380438699 -0.000138220225 -1504.29380620417 -0.000001817185 -1504.29363566845 0.000170535719 -1504.29365682911 -0.000021160653 -1504.29364864508 0.000008184023 -1504.29367163145 -0.000022986362 -1504.29368113077 -0.000009499324 -1504.29368155038 -0.000000419609 -1504.29368159839 -0.000000048012 -1504.29368160108 -0.000000002687 -1504.29368160127 -0.000000000191 -1504.29368160132 -0.000000000053 -1504.29368160123 0.000000000095 -1504.29368160 23 1.500016697560e+03 -9.655124471429e+03 3.582000180820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84505332e+00 3.43169831e+00 -7.64169839e-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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032263076 -0.008744823 -0.004418967 0.014050681 -0.033189394 0.011942787 -0.002290302 -0.014009145 0.024721669 0.020977217 -0.020187914 -0.015651866 -0.002642021 -0.008659577 0.028474403 -0.009260705 0.022437065 -0.025910143 -0.053615073 -0.018830653 -0.013463133 0.031409663 -0.042969291 0.017258159 0.002913423 0.016058725 -0.001823096 -0.010247131 -0.014020600 -0.006795429 -0.015211817 0.015139338 0.007366426 0.005300430 0.001424991 0.002208942 0.015208343 -0.013439079 -0.014465881 0.005665660 -0.005646618 0.009811140 0.001703430 -0.006826102 0.005929769 -0.004899000 -0.002378955 0.000782297 -0.004134710 0.024797270 -0.009361987 0.010723240 0.001481711 0.004513779 0.007143107 0.001361866 0.001916192 0.009825991 0.003556309 0.001721249 -0.004724665 -0.016879197 0.001581137 -0.007843474 -0.004321965 -0.001681226 -0.000841962 0.014810329 -0.001368661 -0.014204720 -0.019152498 -0.001718503 0.009658680 0.007116065 0.002098741 0.064578108 -0.000566525 0.020085972 -0.033974668 0.008847860 -0.012145473 0.014832682 0.034469555 -0.001299663 -0.011171688 0.014374424 -0.005972608 -0.010814975 -0.006952612 -0.002223262 -0.017906684 0.012577310 -0.007772058 -0.001539132 0.018373833 -0.005780727 0.000509090 -0.003513020 -0.000402520 -0.001596222 -0.002334900 0.000307187 0.006949744 0.010758780 -0.001522355 0.005672595 0.013502472 -0.004295338 0.004119681 -0.013600679 0.005374597 0.004110764 0.001697433 -0.000982956 0.014177141 -0.004977579 -0.009881690 0.008161889 0.016489167 -0.003825178 0.008177773 0.016469627 0.000748634 0.005958752 0.000262517 0.002025225 0.004334851 0.001378064 0.001339154 -0.001834822 0.005285873 -0.001243140 -0.016490767 -0.005048503 -0.004266844 0.002722608 0.004902991 -0.000020550 -0.005126303 0.000610543 -0.001691887 -0.002343215 0.004063666 -0.001502589 -0.013692205 0.002137271 0.009918677 -0.000216202 -0.008135424 0.001361595 0.064578108 0.013894297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1504.35499149605 -1504.35501744040 -0.000025944346 -1504.35501725388 0.000000186519 -1504.35501759149 -0.000000337614 -1504.35501756755 0.000000023943 -1504.35501762111 -0.000000053559 -1504.35501762407 -0.000000002962 -1504.35501762429 -0.000000000224 -1504.35501762443 -0.000000000134 -1504.35501762441 0.000000000015 -1504.35501762 10 1.497515268398e+03 -9.434752111255e+03 3.473750074197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 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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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13243 0.85926 0.94751 0.92292 1.09416 1.14819 1.15956 0.31895 0.35143 0.32901 1.13227 0.85942 0.93868 0.91007 0.99565 1.18931 1.26243 0.17077 0.37080 0.43572 1.13232 0.85949 0.94153 0.92310 0.98936 1.34737 1.10793 0.23003 0.52402 0.40108 1.13238 0.85942 0.94752 0.92496 1.07473 1.17167 1.18193 0.37295 0.37594 0.38773 1.13232 0.85950 0.94040 0.92678 1.18529 1.11241 1.14902 0.41796 0.38381 0.36244 1.13236 0.85948 0.94796 0.90539 0.97385 1.34735 1.11529 0.20769 0.53639 0.40405 1.13275 0.85884 0.98912 0.93134 0.89046 1.33948 1.05943 0.19916 0.44021 0.37975 1.13274 0.85885 0.98764 0.93312 1.12626 1.10417 1.06415 0.30836 0.32310 0.38888 1.15967 0.83047 0.89247 0.65352 0.94418 0.99093 0.96924 0.05047 0.18237 0.30913 1.17441 0.81399 0.73872 0.54769 0.81726 0.92496 0.81647 0.08657 0.14617 0.07927 1.17443 0.81401 0.74052 0.55764 0.73921 0.94477 0.87129 0.04692 0.19251 0.11846 1.17441 0.81401 0.74531 0.53632 0.88641 0.82308 0.85428 0.06550 0.04125 0.12291 1.17446 0.81395 0.74563 0.54848 0.73730 0.94297 0.86726 0.06672 0.13645 0.04501 1.17453 0.81394 0.75785 0.56874 0.78757 0.85868 0.83738 0.00894 0.14818 0.06351 1.17438 0.81416 0.74235 0.62138 0.84356 0.90771 0.84635 0.13026 0.13248 0.14149 1.17429 0.81365 0.74605 0.50595 0.91589 0.91415 0.78925 -0.06915 -0.03762 0.20515 1.17443 0.81376 0.77138 0.35504 0.83632 0.87387 0.82010 -0.08969 0.09170 0.18045 1.17428 0.81374 0.75019 0.46956 0.90797 0.92582 0.79804 -0.17916 -0.10980 0.20766 1.17430 0.81365 0.74457 0.53101 0.91769 0.90555 0.78961 -0.06358 -0.07695 0.20553 1.17431 0.81381 0.75306 0.44269 0.92377 0.90869 0.78768 -0.08422 -0.38524 0.18043 1.17435 0.81378 0.75296 0.47145 0.91224 0.91335 0.77299 -0.09855 -0.19635 0.18660 1.17436 0.81377 0.75797 0.44649 0.92507 0.91796 0.76052 -0.26536 -0.21291 0.18894 1.17432 0.81400 0.74788 0.57330 0.96025 0.89923 0.77940 0.17333 0.04692 0.23913 1.17438 0.81392 0.75196 0.58082 0.95787 0.91333 0.74091 0.17051 0.11419 0.22137 1.17438 0.81394 0.75046 0.58527 0.91424 0.93778 0.75689 0.09952 0.19787 0.24157 1.17436 0.81394 0.75139 0.57564 0.90292 0.96471 0.75149 0.04944 0.19324 0.23010 1.17438 0.81394 0.75211 0.57857 0.92460 0.93382 0.75233 0.14093 0.16869 0.24127 1.17435 0.81397 0.74886 0.57568 0.94336 0.90795 0.77013 0.21047 0.10691 0.24216 1.17434 0.81384 0.75536 0.42484 0.93987 0.78172 0.85268 -0.13668 -0.03118 0.21795 1.17435 0.81398 0.74861 0.57687 0.92447 0.92858 0.77107 0.08869 0.20110 0.24465 1.17437 0.81397 0.75289 0.59660 0.95282 0.92056 0.74608 0.14832 0.12637 0.21461 0.51156 0.28376 0.51218 0.21255 0.50836 0.23776 0.51115 0.27189 0.51231 0.26682 0.51062 0.28159 0.51286 0.25677 0.47708 0.15481 0.48616 0.17632 0.47656 0.14597 0.50638 0.18835 0.51121 0.20944 0.51487 0.23926 0.50660 0.18327 0.51527 0.23799 0.51519 0.23665 0.51463 0.23516 0.48220 0.15910 0.50601 0.20524 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 O 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 H H H H H H H H H H H H H H H H H H H -0.263421 -0.265119 -0.456230 -0.429232 -0.469932 -0.429798 -0.220543 -0.227279 0.017548 -0.145510 -0.199770 -0.063494 -0.078228 -0.019301 -0.354121 0.042383 0.172629 0.241690 0.058615 0.485001 0.297174 0.493183 -0.407771 -0.439249 -0.471909 -0.407224 -0.480665 -0.493820 0.207259 -0.472365 -0.446588 0.204682 0.275269 0.253886 0.216951 0.220874 0.207790 0.230367 0.368110 0.337524 0.377473 0.305265 0.279357 0.245875 0.310123 0.246740 0.248157 0.250204 0.358694 0.288746 0.00000 2.61448134e+00 3.09468696e+00 5.20895505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6453 7.8659 1.3240 10.3820 -166.8066 -181.9633 -192.0433 -20.6708 -7.4658 -7.1555 13.4645 -1.6923 -11.7723 -20.6708 -7.4658 -7.1555 228.9487 92.3853 105.3153 57.7878 238.5015 26.9559 -9.9402 20.6288 59.3477 -9.6112 -17323.4902 -3468.4083 -1862.7438 -475.3741 -122.6761 -341.9091 -685.9050 476.9854 -817.4115 -3923.8380 -3310.4366 -915.7024 -480.1864 17.5597 182.4472 0 -1504.3550176 4.002E-9 1.583E-5 10.0105348,-1.2581485,-8.7523862,-15.3682305,-5.5506466,-5.3199302 C01 [X(C22H19N1O8)] 2.6144813 3.094687 0.5208955 @ 0.000046927 -0.000031370 -0.000014198 0.000018437 -0.000039412 0.000005670 -0.000010202 -0.000003592 -0.000014733 0.000035670 0.000007208 0.000003869 -0.000002570 0.000005238 0.000004717 -0.000006615 -0.000000289 0.000009489 0.000007471 0.000006586 0.000008765 0.000009042 -0.000001888 0.000014599 -0.000012549 -0.000021360 -0.000003707 -0.000025116 0.000021514 0.000045758 -0.000062273 -0.000023157 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-0.000004480 0.000010172 0.000007644 0.000014229 0.000001145 -0.000001307 0.000002728 -0.000003756 -0.000008859 0.000014033 -0.000018093 0.000005336 -0.000007117 -0.000010726 -0.000000767 -0.000000834 0.000007953 -0.000003775 0.000004888 -0.000009450 0.000005699 -0.000005235 0.000010456 -0.000004253 0.000001782 -0.000008875 -0.000001176 0.000000787 -0.000007699 -0.000002019 -0.000003941 -0.000004398 -0.000005153 -0.000008009 -0.000000408 -0.000002098 -0.000002297 0.000000537 406.23729999999966 AuxInfo=1/0/N:28,27,30,25,26,24,31,23,15,22,20,21,18,29,17,13,19,16,11,10,12,14,9,6,4,3,5,7,8,2,1/E:(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,28.1,29.1/rA:50OOOOOOO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;;s2;s16s17;s16;s16;s19;s19;s17;s18;s20s23;s21s24;s20;s22s27;s9s21;s22;s29s30;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s23;s24;s25;s26;s27;s28;s30;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000150504 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H19NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.23729999999966 0 1 AuxInfo=1/0/N:28,27,30,25,26,24,31,23,15,22,20,21,18,29,17,13,19,16,11,10,12,14,9,6,4,3,5,7,8,2,1/E:(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,28.1,29.1/rA:50OOOOOOO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;;s2;s16s17;s16;s16;s19;s19;s17;s18;s20s23;s21s24;s20;s22s27;s9s21;s22;s29s30;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s23;s24;s25;s26;s27;s28;s30;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-679.inp" -scrdir="/scratch/" chk=000150504-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 000150504 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 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000400 0.000077 0.109006 0.024388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.690867e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2959.1317373825 348 820 348 111 111 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.23729999999966 AuxInfo=1/0/N:28,27,30,25,26,24,31,23,15,22,20,21,18,29,17,13,19,16,11,10,12,14,9,6,4,3,5,7,8,2,1/E:(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,28.1,29.1/rA:50OOOOOOO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;;s2;s16s17;s16;s16;s19;s19;s17;s18;s20s23;s21s24;s20;s22s27;s9s21;s22;s29s30;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s23;s24;s25;s26;s27;s28;s30;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288570 0.000000 4.191811 4.836420 0.000000 3.797935 5.637952 2.943830 0.000000 3.714718 2.965020 2.869049 4.922386 0.000000 2.857630 4.881781 6.272111 4.411621 6.414830 0.000000 9.724504 8.591334 13.349574 13.484526 11.382692 10.179697 0.000000 7.808415 6.891779 11.480089 11.497955 9.790519 8.260335 2.268762 0.000000 8.441832 7.305547 12.053761 12.207690 10.120567 9.011199 1.297940 1.296756 0.000000 2.875586 3.793583 1.463456 2.466956 2.459519 4.976153 12.259780 10.411407 10.965511 0.000000 2.467546 4.202272 2.489056 1.476846 3.826299 3.860775 12.151207 10.174426 10.864122 1.537148 0.000000 2.463725 2.455687 2.395377 3.842012 1.462415 5.170422 11.026000 9.242041 9.734790 1.537369 2.549602 0.000000 1.487526 3.667987 3.827035 2.516915 4.233653 2.464264 11.039978 9.107086 9.773996 2.514154 1.543532 2.947673 0.000000 1.469012 1.443568 3.773399 4.316842 2.414656 4.190835 9.805190 8.058693 8.518738 2.526032 2.951698 1.539281 2.481065 0.000000 2.389276 4.659336 5.061330 3.117260 5.695372 1.460266 10.989992 8.968569 9.767098 3.910353 2.586605 4.335618 1.531645 3.752681 0.000000 5.562558 3.727672 8.340722 9.118303 5.835540 7.241010 6.169126 5.350290 5.081157 7.287993 7.767021 5.970564 6.899312 4.856047 7.648539 0.000000 3.434052 1.410450 5.882983 6.778058 3.515440 5.708427 7.985707 6.579444 6.747343 4.840175 5.406760 3.507334 4.748116 2.463881 5.743629 2.464713 0.000000 4.239269 2.409755 7.187927 7.874545 4.909960 6.083523 6.566910 5.256223 5.340312 6.116186 6.483196 4.792947 5.641952 3.637327 6.366208 1.438126 1.426414 0.000000 6.598984 4.902095 9.651849 10.286572 7.221756 7.958249 4.842735 4.375455 3.860392 8.577696 8.925759 7.261944 7.960666 6.091275 8.519291 1.440981 3.785599 2.492837 0.000000 6.119766 4.246791 8.366361 9.363910 5.661813 7.940995 7.342605 6.737304 6.350501 7.380836 8.086153 6.114348 7.328559 5.153924 8.276369 1.443957 2.838115 2.491578 2.503318 0.000000 6.579157 5.117708 9.952600 10.368918 7.778597 7.672828 3.717784 2.931588 2.573929 8.860804 8.992502 7.570607 7.968413 6.356998 8.292626 2.511925 4.320458 2.894208 1.454247 3.834001 0.000000 7.916100 6.184569 10.817668 11.531802 8.250134 9.218565 4.990668 5.161258 4.321013 9.761384 10.199719 8.452583 9.233372 7.316879 9.835726 2.483117 4.947585 3.802465 1.444943 2.866055 2.522190 0.000000 4.271937 2.466671 5.919235 7.104638 3.227356 6.569270 8.909313 7.731066 7.733574 4.980827 5.852832 3.745557 5.350787 3.009050 6.550168 2.861389 1.411991 2.479573 4.302368 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4.910392 3.771072 1.418547 1.396496 0.000000 3.287759 4.170188 2.121473 2.701634 2.638763 5.115340 12.570325 10.824847 11.290302 1.116939 2.166403 2.168040 2.770836 2.800264 4.230920 7.339226 4.976130 6.298899 8.672822 7.266230 9.087615 9.765090 4.878069 6.864023 6.136628 8.224016 8.561995 9.687171 10.505898 11.072055 11.398540 0.000000 2.764356 4.378089 2.702130 2.045717 4.218940 4.173663 12.091719 10.025880 10.806959 2.180775 1.103844 2.854628 2.188806 3.382940 2.793429 8.054114 5.713699 6.693046 9.143900 8.504159 9.078081 10.478537 6.323178 6.618217 7.719046 7.858447 9.933739 10.805156 10.397704 11.598739 11.561416 3.088490 0.000000 2.749413 2.613829 2.599788 4.171996 2.134518 5.462910 10.890133 9.017388 9.599508 2.168610 2.831455 1.108755 3.374898 2.166897 4.529373 6.227000 3.837329 4.962281 7.425164 6.537394 7.582067 8.681267 4.312676 5.203894 5.696719 6.540923 7.947627 8.882242 8.970568 9.883871 10.008253 3.083451 2.690277 0.000000 2.130191 4.025428 4.171948 2.787183 4.359573 2.654932 11.320712 9.514423 10.074767 2.787595 2.194746 3.333410 1.116095 2.736142 2.173302 6.907949 4.851851 5.793522 8.011527 7.176560 8.162882 9.187336 5.232796 6.007993 6.414174 7.203554 8.481514 9.370720 9.472203 10.336357 10.460462 2.576711 3.111662 4.035377 0.000000 2.132093 2.114087 4.175825 4.566802 2.607777 4.345834 10.038073 8.443361 8.780388 2.858333 3.411754 2.196307 2.785577 1.112664 4.114744 4.760361 2.544718 3.763806 6.055166 4.825986 6.505956 7.155195 2.680602 4.451427 3.930585 5.769177 6.168580 7.177233 7.914897 8.435246 8.760629 2.677427 4.101989 3.097257 2.572361 0.000000 2.592387 4.689384 5.174230 3.511259 5.894897 2.136141 10.774459 8.652356 9.552167 4.191528 2.837740 4.454676 2.163173 4.001475 1.110312 7.792244 5.899139 6.431929 8.594578 8.546565 8.229772 9.972764 6.852935 5.952842 8.110991 6.927547 9.931326 10.552837 9.380993 10.894335 10.631849 4.759761 2.596360 4.370930 3.086420 4.614483 0.000000 3.368571 5.657085 5.284197 2.802226 6.338619 2.058661 12.014109 9.997296 10.807203 4.271682 2.836210 5.012037 2.173758 4.618479 1.101533 8.673708 6.733450 7.417383 9.565476 9.233878 9.361575 10.857613 7.436681 7.166669 8.657903 8.180138 10.570954 11.290680 10.534327 11.840141 11.694604 4.491037 3.098899 5.250045 2.546411 4.876718 1.801219 0.000000 4.697281 5.661664 0.992501 2.487930 3.809303 6.401098 14.115096 12.199130 12.817309 2.007224 2.564439 3.258748 4.032887 4.500446 5.110836 9.201373 6.739836 8.028510 10.501491 9.238791 10.765808 11.680739 6.791159 8.382092 8.118487 9.739139 10.578822 11.685641 12.174500 12.958458 13.178002 2.467759 2.785341 3.459254 4.335428 4.840363 5.260843 5.125155 0.000000 4.020451 5.852628 3.383079 0.993423 5.068332 4.403831 13.662420 11.754581 12.396526 2.736280 2.032969 4.137320 2.649427 4.449366 3.328830 9.128255 6.851517 7.970390 10.318696 9.275300 10.488417 11.500912 7.050680 8.199306 8.307745 9.456997 10.590399 11.595991 11.829039 12.701514 12.847107 2.551579 2.880504 4.685918 2.499911 4.453932 3.984529 2.928626 2.948231 0.000000 4.438960 3.853114 2.456951 4.987976 0.991653 7.093898 12.246877 10.631011 10.985847 2.592699 4.059858 1.999180 4.776664 3.276686 6.225671 6.739271 4.457954 5.828911 8.118252 6.521134 8.670106 9.125790 4.126929 6.578225 5.317418 7.936385 7.764340 8.941056 10.096002 10.470623 10.897368 2.844322 4.364179 2.411946 4.949149 3.519743 6.372996 6.768978 3.394323 5.197174 0.000000 4.216094 2.704646 5.098548 6.514750 2.355815 6.654304 9.968489 8.708014 8.775022 4.276251 5.352171 3.156232 5.085901 2.797852 6.440343 3.953873 2.169973 3.460535 5.394626 3.463099 6.252867 6.223493 1.094298 4.676544 2.185711 5.904544 4.682021 5.900765 7.652079 7.623088 8.235197 4.091096 5.889960 3.865158 4.922961 2.394349 6.789594 7.231708 5.965824 6.438165 3.205221 0.000000 3.484741 2.456555 6.943812 7.210120 5.389400 5.018938 6.450108 4.544684 5.153338 5.886629 5.800582 4.705595 4.927323 3.589722 5.238783 3.457272 2.727585 2.177909 3.945155 4.665720 3.465262 5.389827 4.134976 1.093513 4.907122 2.155154 5.929029 6.216814 4.716533 6.228009 5.952561 6.359872 5.720577 4.528046 5.431977 4.186669 4.996630 6.340268 7.681387 7.503651 6.220465 4.821036 0.000000 6.340433 4.628384 7.565359 8.887854 4.791058 8.406123 9.517353 8.810430 8.504622 6.750379 7.768845 5.663182 7.283554 5.075716 8.510552 3.462639 3.424385 3.945176 4.675374 2.176413 5.957835 4.921727 2.167757 5.382213 1.095918 6.208274 2.722913 4.100727 7.139625 6.323936 7.287492 6.422561 8.343572 6.304784 6.962857 4.507041 8.920589 9.331363 8.413828 8.692031 5.509821 2.515512 5.986569 0.000000 5.813209 4.845993 9.425145 9.536648 7.762685 6.621205 4.049926 2.061364 2.777078 8.358952 8.178792 7.181150 7.167047 6.013399 7.181307 3.946512 4.656497 3.449517 3.467841 5.390338 2.186727 4.700651 5.910937 2.149708 6.199236 1.088358 6.232891 5.955552 2.807999 4.976498 4.217082 8.787455 8.057270 6.975476 7.602869 6.453640 6.890257 8.250843 10.153498 9.803302 8.603923 6.819700 2.484654 7.277266 0.000000 8.112252 6.302187 9.933465 11.077522 7.138447 9.848448 8.444018 8.337843 7.685278 9.037481 9.897700 7.863462 9.195789 7.045374 10.222196 3.475281 4.905789 4.677634 3.972531 2.189862 5.426769 3.459000 4.126567 5.934270 2.723507 6.235836 1.096083 2.158514 6.209390 4.649014 5.887285 8.755306 10.415022 8.386373 8.888171 6.537775 10.590703 11.114426 10.795255 10.878804 7.889234 4.835580 6.845168 2.486157 7.306140 0.000000 9.367642 7.569908 11.816714 12.734579 9.073096 10.773556 6.779557 7.287997 6.335049 10.826831 11.472617 9.565219 10.584520 8.551107 11.361190 3.950920 6.193204 5.388982 3.479894 3.455535 4.705612 2.186782 5.904640 6.220659 4.655174 5.953177 2.158739 1.095557 4.905793 2.705367 4.097336 10.664678 11.878574 9.936365 10.375989 8.188353 11.625016 12.326150 12.690035 12.595001 9.886340 6.831941 7.290926 4.812810 6.874652 2.499588 0.000000 10.005288 8.336714 12.996817 13.656746 10.414150 11.076427 4.692151 5.781522 4.603051 11.935079 12.334211 10.629572 11.310805 9.477409 11.811155 4.659901 7.124445 5.935713 3.466099 4.918465 3.982347 2.179892 7.299634 6.222802 6.322039 5.429658 4.094933 2.715951 3.437730 1.095135 2.162641 11.924421 12.597905 10.833032 11.246951 9.300318 11.933019 12.826138 13.859611 13.609321 11.275769 8.351270 7.302071 6.790983 6.057902 4.800844 2.466149 0.000000 2.449400 4.177128 6.343582 4.908872 6.085400 0.992267 9.235077 7.323706 8.051016 5.001185 4.080531 4.894658 2.613279 3.727566 1.998085 6.330211 4.925134 5.172917 7.000463 7.111677 6.684447 8.280014 5.889969 4.746503 6.897609 5.573201 8.372612 8.875167 7.776594 9.142708 8.921966 5.190333 4.342820 5.148842 2.874863 3.933981 2.408042 2.877820 6.620593 4.951630 6.844960 6.102633 4.081726 7.747248 5.651442 9.072158 9.896755 10.135110 0.000000 9.985841 8.557119 13.389301 13.771592 11.088099 10.727115 2.253210 3.870952 2.575412 12.292791 12.423977 10.998965 11.325394 9.776415 11.534637 5.373843 7.628465 6.234301 3.933087 6.213717 3.465137 3.448000 8.235004 5.927525 7.610455 4.720800 5.888718 4.665164 2.157656 2.175350 1.092115 12.452230 12.521762 11.022760 11.438525 9.814094 11.485556 12.570236 14.212963 13.839296 11.968085 9.327133 6.863759 8.341124 4.902546 6.816476 4.809679 2.512461 9.762361 0.000000 C22H19NO8 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 0 406.23729999999966 AuxInfo=1/0/N:28,27,30,25,26,24,31,23,15,22,20,21,18,29,17,13,19,16,11,10,12,14,9,6,4,3,5,7,8,2,1/E:(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,28.1,29.1/rA:50OOOOOOO1O1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;;s2;s16s17;s16;s16;s19;s19;s17;s18;s20s23;s21s24;s20;s22s27;s9s21;s22;s29s30;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s23;s24;s25;s26;s27;s28;s30;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2640178 0.0673420 0.0570348 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= 25200 NPrTT= 131013 LenC2= 19279 LenP2D= 58675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.43D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 330 330 330 330 331 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1503.79866431231 -1503.85953832409 -0.060874011777 -1501.28309507376 2.576443250329 -1504.01634835143 -2.733253277669 -1504.26552061672 -0.249172265292 -1504.32448505511 -0.058964438393 -1504.33730292463 -0.012817869519 -1504.34980960355 -0.012506678915 -1504.35444861889 -0.004639015346 -1504.35480490844 -0.000356289544 -1504.35493424799 -0.000129339554 -1504.35494553183 -0.000011283838 -1504.35495840618 -0.000012874357 -1504.35496387084 -0.000005464657 -1504.35502618697 -0.000062316127 -1504.35505484292 -0.000028655953 -1504.35504835097 0.000006491949 -1504.35505593227 -0.000007581300 -1504.35505616604 -0.000000233769 -1504.35505620024 -0.000000034193 -1504.35505620075 -0.000000000513 -1504.35505620099 -0.000000000246 -1504.35505620104 -0.000000000045 -1504.35505620101 0.000000000025 -1504.35505620 24 1.497514908161e+03 -9.434750435898e+03 3.473748734153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 939524096 MDV= 939275479 LenX= 939275479 LenY= 939153934 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523244 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= 630000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 2.50D+03 4.01D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 1.41D+03 6.95D+00. 150 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 4.74D+00 1.44D-01. 150 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 3.15D-03 6.04D-03. 126 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 6.81D-07 7.27D-05. 22 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 7.49D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 2.13D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 750 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 486.334 -53.245 333.278 -13.858 -37.041 154.092 1133.624 -237.038 817.259 -44.518 -139.022 280.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10699.900S Sun Sep 3 01:28:27 2017 -18.81729 -18.80652 -18.80600 -18.79294 -18.78892 -18.78352 -18.78191 -18.76822 -14.19640 -10.03887 -9.99029 -9.98906 -9.98841 -9.98821 -9.98493 -9.96968 -9.96210 -9.94984 -9.94187 -9.94159 -9.93829 -9.93603 -9.93570 -9.93107 -9.92965 -9.92792 -9.92566 -9.92556 -9.92458 -9.92052 -9.91348 -1.09141 -1.01807 -0.98248 -0.96661 -0.96265 -0.94822 -0.93502 -0.93391 -0.83446 -0.80151 -0.77609 -0.75554 -0.74950 -0.74119 -0.72160 -0.69926 -0.69131 -0.67797 -0.65566 -0.63481 -0.61725 -0.59342 -0.58694 -0.58487 -0.57082 -0.56545 -0.55387 -0.52668 -0.51469 -0.50425 -0.49619 -0.48906 -0.48830 -0.47913 -0.46910 -0.46701 -0.46245 -0.45510 -0.45283 -0.43833 -0.43421 -0.43218 -0.42622 -0.41543 -0.40933 -0.40812 -0.40224 -0.39911 -0.38981 -0.38775 -0.38272 -0.37523 -0.37102 -0.36715 -0.35914 -0.35686 -0.34959 -0.33935 -0.33177 -0.32537 -0.32248 -0.32161 -0.31403 -0.30940 -0.30524 -0.29548 -0.29230 -0.27920 -0.27665 -0.25937 -0.25755 -0.25178 -0.24852 -0.24618 -0.24388 -0.24188 -0.23186 -0.23063 -0.21995 -0.19799 -0.13226 -0.08836 -0.07266 -0.05656 -0.03182 -0.02443 -0.00313 0.00528 0.02433 0.04351 0.04569 0.04993 0.05712 0.06668 0.07180 0.07555 0.08391 0.08680 0.08893 0.09497 0.10043 0.10786 0.11149 0.11243 0.11723 0.11948 0.12724 0.13016 0.13372 0.14360 0.14778 0.14955 0.15275 0.15359 0.16315 0.16846 0.17265 0.17796 0.18013 0.18369 0.18972 0.19570 0.19929 0.20379 0.21201 0.21812 0.21941 0.22161 0.23171 0.23805 0.23916 0.24314 0.24866 0.25225 0.26051 0.26375 0.26944 0.27276 0.28673 0.28898 0.29504 0.29693 0.30056 0.30558 0.30616 0.31026 0.32004 0.32337 0.32379 0.32585 0.33180 0.33679 0.33805 0.34369 0.34648 0.34997 0.36138 0.36448 0.36523 0.36751 0.36873 0.37609 0.37711 0.37995 0.38022 0.38292 0.39051 0.39367 0.39862 0.40345 0.40656 0.41499 0.41949 0.42381 0.42743 0.43218 0.44237 0.44940 0.45493 0.46431 0.47856 0.48584 0.49014 0.49429 0.50951 0.51309 0.51707 0.52209 0.53338 0.53904 0.55023 0.55913 0.56885 0.57307 0.58996 0.59347 0.59761 0.60581 0.61889 0.62296 0.62997 0.63680 0.64417 0.64823 0.65380 0.66905 0.67480 0.67659 0.69049 0.69341 0.70227 0.71032 0.71746 0.73522 0.74793 0.74923 0.76043 0.76437 0.78090 0.79389 0.80302 0.80932 0.82276 0.82962 0.84453 0.84542 0.85083 0.85876 0.85986 0.87127 0.89567 0.90254 0.91128 0.91460 0.93396 0.93541 0.94284 0.95421 0.96001 0.96306 0.97054 0.98197 0.98537 0.99882 1.00456 1.01329 1.02011 1.02548 1.02959 1.04180 1.06976 1.07381 1.08747 1.10102 1.11438 1.11626 1.12713 1.13114 1.14877 1.16580 1.18173 1.20187 1.20601 1.22182 1.23082 1.24010 1.25307 1.28073 1.32116 1.33731 1.34626 1.38844 1.39654 1.40101 1.42939 1.44814 1.45540 1.48215 1.59705 1.62832 1.65344 1.71182 1.73262 1.76182 1.78668 1.83501 22.21969 22.37862 22.47162 22.48951 22.49907 22.51395 22.51900 22.57817 22.58289 22.58942 22.59674 22.60963 22.62620 22.64077 22.67221 22.69801 22.71839 22.74610 22.75931 22.76707 22.77470 22.81095 31.36071 41.43875 41.47174 41.47948 41.49969 41.51030 41.54654 41.56497 41.57688 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 O 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 H H H H H H H H H H H H H H H H H H H -0.263516 -0.264975 -0.456217 -0.429237 -0.469946 -0.429827 -0.220546 -0.227265 0.017560 -0.145687 -0.199549 -0.063196 -0.078129 -0.019288 -0.354039 0.042253 0.172087 0.242056 0.058476 0.484942 0.297327 0.493218 -0.407480 -0.439435 -0.471908 -0.407379 -0.480668 -0.493807 0.207239 -0.472318 -0.446650 0.204674 0.275151 0.253769 0.216873 0.220866 0.207767 0.230366 0.368113 0.337512 0.377458 0.305222 0.279476 0.245894 0.310183 0.246753 0.248173 0.250214 0.358697 0.288741 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.263516 -0.264975 -0.088104 -0.091725 -0.092487 -0.071130 -0.220546 -0.227265 0.017560 0.058987 0.075602 0.190574 0.138745 0.201577 0.084094 0.042253 0.172087 0.242056 0.058476 0.484942 0.297327 0.493218 -0.102258 -0.159959 -0.226013 -0.097196 -0.233914 -0.245635 0.207239 -0.222105 -0.157909 0.00000 2.56912930e+00 -3.02853477e+00 9.53507711e-01 4.86334357e+02 -5.32448162e+01 3.33277985e+02 -1.38579538e+01 -3.70407036e+01 1.54092002e+02 -8.4990 -6.8695 -0.0011 -0.0010 -0.0009 1.9805 4.6615 14.0146 20.1455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.3074 13.3732 19.7684 28.3240 59.0615 64.4441 79.4293 85.1139 98.2710 117.3194 127.2537 156.5605 168.2780 213.9668 215.4570 218.0318 235.6755 242.2640 266.1151 271.6028 278.5523 308.0348 314.2619 328.7902 330.4772 344.3165 369.8420 396.8053 401.3826 408.8901 427.3133 433.1742 445.1067 451.0490 462.1378 479.6289 482.3785 499.4762 514.0442 523.4518 532.3049 551.3495 552.6533 570.5541 576.5726 587.8176 605.3979 616.4187 648.9456 682.5402 687.7965 701.5293 714.9945 734.8193 741.8291 803.4807 809.2080 817.9462 825.7346 845.9461 852.2985 873.6612 884.7896 886.6182 931.0269 953.3948 961.9790 967.1564 979.7564 985.9922 996.1599 998.6136 1005.7248 1016.9190 1021.2470 1023.0417 1051.6636 1063.3102 1078.2974 1085.6913 1100.8688 1117.5446 1118.7557 1153.1472 1161.3952 1173.7586 1176.0686 1181.3398 1181.9942 1193.1996 1197.2854 1201.0998 1216.3965 1236.0877 1244.8296 1252.1126 1256.3651 1266.6220 1284.2078 1304.4527 1318.1273 1325.2510 1328.0199 1338.5832 1339.9791 1344.5743 1361.1751 1372.9714 1379.1233 1380.2577 1388.8167 1394.6989 1402.2822 1419.1445 1430.1930 1434.6875 1460.1008 1465.6872 1494.7899 1504.6642 1546.1014 1583.7090 1604.2688 1606.2644 1630.1465 2908.5817 2921.0916 2950.0592 2975.1618 3010.7060 3067.6617 3096.6704 3126.5198 3134.8428 3144.5123 3151.0114 3160.7070 3169.3047 3188.1286 3217.6597 3525.6766 3543.9567 3548.5308 3558.5818 15.6507 7.5903 6.7741 6.3485 6.2731 6.5952 5.1126 6.0632 7.0339 6.1067 6.0665 5.5298 3.1268 4.1651 6.8569 5.1072 6.2779 4.1035 4.6824 4.6246 6.3567 7.5882 4.8912 2.5673 1.7691 4.5907 4.0861 2.7730 4.9734 1.7960 3.8260 3.6351 1.8160 1.4513 1.9484 4.1673 4.7018 4.3644 3.7641 3.7130 4.5045 4.7127 4.8125 6.1408 5.8470 3.5206 4.1932 5.3948 5.4125 6.2954 6.9507 4.4592 5.2331 3.1539 8.8812 4.6041 1.3676 4.6227 5.1925 3.3674 1.6604 1.6122 1.8837 3.3368 5.0406 6.3661 1.4437 5.8167 3.5839 1.4115 3.3471 1.3814 3.9157 3.4140 2.8678 1.3860 3.0863 2.5920 4.2593 3.2909 3.8451 2.3944 2.3098 1.4687 2.2586 2.0166 1.3062 1.8046 1.3016 2.2611 1.3180 1.5635 1.2006 1.9453 1.2077 2.5964 1.8239 1.1767 1.2193 1.2932 3.7753 1.3119 1.3113 3.0661 1.4237 1.3462 1.1895 1.7128 3.4199 1.3152 2.7060 1.9159 4.7865 2.4156 2.8122 6.4341 1.0834 4.8169 5.9197 3.7757 5.5962 8.2455 6.5899 6.9386 7.4174 1.0820 1.0823 1.0841 1.0684 1.0849 1.0860 1.0956 1.0869 1.0893 1.0910 1.0979 1.0963 1.0908 1.0939 1.0935 1.0659 1.0656 1.0657 1.0657 0.0005 0.0008 0.0016 0.0030 0.0129 0.0161 0.0190 0.0259 0.0400 0.0495 0.0579 0.0799 0.0522 0.1123 0.1875 0.1430 0.2054 0.1419 0.1954 0.2010 0.2906 0.4242 0.2846 0.1635 0.1138 0.3207 0.3293 0.2573 0.4721 0.1769 0.4116 0.4019 0.2120 0.1740 0.2452 0.5648 0.6446 0.6415 0.5860 0.5994 0.7520 0.8441 0.8660 1.1778 1.1452 0.7167 0.9055 1.2077 1.3430 1.7279 1.9373 1.2930 1.5762 1.0034 2.8796 1.7512 0.5276 1.8222 2.0860 1.4198 0.7106 0.7250 0.8688 1.5454 2.5743 3.4093 0.7872 3.2057 2.0269 0.8085 1.9569 0.8116 2.3336 2.0801 1.7622 0.8547 2.0111 1.7266 2.9179 2.2855 2.7455 1.7619 1.7033 1.1506 1.7950 1.6369 1.0645 1.4838 1.0714 1.8967 1.1131 1.3289 1.0466 1.7512 1.1027 2.3983 1.6962 1.1122 1.1847 1.2965 3.8647 1.3576 1.3625 3.2369 1.5062 1.4339 1.2985 1.9023 3.8324 1.4763 3.0752 2.1957 5.5455 2.8663 3.3891 7.8029 1.3608 6.0968 7.7931 5.0365 7.8816 12.1847 9.9927 10.5476 11.6134 5.3933 5.4409 5.5590 5.5721 5.7942 6.0213 6.1899 6.2596 6.3070 6.3558 6.4225 6.4529 6.4556 6.5509 6.6705 7.8065 7.8853 7.9062 7.9512 0.0116 0.4084 0.7154 0.6375 1.4130 1.3463 3.3636 4.3038 2.8904 0.8887 1.8535 0.3622 1.4223 10.3684 6.7452 4.3899 0.6185 9.2291 8.3824 1.0917 3.1491 0.1825 3.5650 14.0235 57.4768 14.7569 24.3187 42.5931 7.0559 75.7380 17.8429 12.7276 149.2598 64.8707 110.7314 16.1995 10.8489 1.5503 2.2387 74.4616 19.5295 1.4351 1.5135 7.6550 0.4764 11.0124 24.1621 1.5599 8.8663 9.9517 0.9017 2.0251 2.2249 12.8732 15.6823 10.1159 7.2105 3.1934 6.8848 16.4484 1.6864 25.4981 115.4508 27.1070 225.2567 207.5687 7.1950 333.6215 152.5080 3.8488 14.0715 0.3700 105.8802 40.1246 64.4599 4.8086 56.1524 53.2679 2.9207 62.6530 52.4099 3.2769 1.3693 91.9924 36.0790 391.7807 31.7364 145.6379 11.7575 196.4243 93.4346 104.7651 42.1953 105.8694 19.0402 98.7142 149.6554 4.6808 41.3035 12.9476 48.7523 25.4572 5.9534 27.5563 9.6387 13.3661 27.8047 7.0515 3.8254 19.4087 20.8113 89.5348 29.5281 3.0155 46.6051 18.2732 6.4805 2.0759 98.6420 31.1294 13.6666 49.2093 56.5356 65.1664 88.0911 17.1671 47.6857 27.7332 49.8860 22.4737 14.0854 17.7971 0.7706 9.9307 6.1638 30.6894 4.2493 3.3629 3.7160 8.1208 15.6723 24.4619 12.1498 27.8369 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.03 0.00 0.01 0.01 -0.01 0.00 0.02 0.08 0.20 0.65 -0.09 -0.20 -0.67 0.00 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