Gaussian 09 GINC-KIMIK2065 CBGUSER 000173885 EM64L-G09RevD.01 23-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 328.23959999999977 0 1 AuxInfo=1/0/N:14,15,26,23,24,25,21,22,19,20,17,18,11,7,16,12,10,8,13,9,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:48O1O1NNNNC3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s5s7;s1s4s8;s6;s10;s4;s2s5s10;s7;s3;s11;s12;s12;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s17;s18;s6;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28683.inp" -scrdir="/scratch/" chk=000173885.chk nprocshared=4 mem=3800MB #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 000173885 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 9 13 4 7 15 9 12 8 13 30 10 39 40 8 14 9 11 13 27 16 28 29 17 18 31 32 33 34 35 36 19 20 21 37 22 38 24 41 25 42 23 43 23 44 45 26 46 26 47 48 1.2201 1.2303 1.4083 1.3955 1.4597 1.4005 1.4173 1.3514 1.3963 1.0163 1.4636 1.0196 1.0199 1.3387 1.4917 1.4861 1.5357 1.527 1.0957 1.5108 1.0987 1.0992 1.3984 1.3982 1.0951 1.094 1.0946 1.0926 1.0951 1.0963 1.3855 1.3853 1.395 1.0852 1.3949 1.0862 1.3948 1.0856 1.3948 1.0861 1.3947 1.0861 1.3949 1.0861 1.0861 1.3947 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 9 8 8 13 10 10 39 3 3 8 5 5 7 1 1 4 6 6 6 11 11 13 10 10 10 16 16 28 4 4 17 2 2 5 7 7 7 31 31 32 3 3 3 34 34 35 11 11 19 12 12 21 12 12 22 16 16 24 16 16 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 7 15 15 9 12 12 13 30 30 39 40 40 8 14 14 7 9 9 4 8 8 11 13 27 13 27 27 16 28 29 28 29 29 17 18 18 5 10 10 31 32 33 32 33 33 34 35 36 35 36 36 19 20 20 21 37 37 22 38 38 24 41 41 25 42 42 23 43 43 23 44 44 22 45 45 26 46 46 26 47 47 25 48 48 107.3478 118.3866 120.8281 108.2753 123.3419 126.5877 124.0622 116.8041 117.6349 109.3953 109.85 105.706 111.403 121.2152 127.3404 130.2222 123.1705 106.6073 130.5106 123.2151 106.1215 109.8502 106.752 108.7949 110.7714 110.058 110.5396 112.8417 109.9441 110.7885 108.9652 108.7176 105.2898 120.2567 120.2427 119.5005 124.8173 122.4297 112.7425 110.2094 112.3284 110.7279 107.4563 108.4219 107.5458 113.6736 110.0514 110.3156 107.4108 106.8853 108.3052 119.3174 119.3187 121.3639 120.2474 121.9983 117.7315 120.2546 122.0887 117.615 119.3192 121.4954 119.1809 119.3206 121.2057 119.4735 119.9991 120.0264 119.9733 119.9968 120.0312 119.9698 120.0015 119.9995 119.999 119.9975 119.9918 120.0106 119.9938 120.0098 119.9963 120.0049 120.0031 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 4 4 15 15 4 4 4 7 7 7 3 3 12 12 3 3 9 9 13 13 30 30 8 8 30 30 39 39 39 40 40 40 3 3 14 14 3 3 3 8 8 8 5 5 7 7 6 6 6 13 13 13 27 27 27 6 6 11 11 27 27 10 10 28 28 29 29 4 4 18 18 4 4 17 17 11 11 20 20 11 11 19 19 12 12 37 37 12 12 38 38 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 46 46 20 20 47 47 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 4 4 4 4 7 7 7 7 15 15 15 15 15 15 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 10 10 8 8 8 8 14 14 14 14 14 14 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 9 12 9 12 8 14 8 14 34 35 36 34 35 36 1 8 1 8 17 18 17 18 7 9 7 9 2 10 2 10 11 13 27 11 13 27 5 9 5 9 31 32 33 31 32 33 1 4 1 4 16 28 29 16 28 29 16 28 29 2 5 2 5 2 5 19 20 19 20 19 20 21 37 21 37 22 38 22 38 24 41 24 41 25 42 25 42 23 43 23 43 23 44 23 44 26 46 26 46 26 47 26 47 22 45 22 45 21 45 21 45 25 48 25 48 24 48 24 48 5.1195 -160.4985 -136.0562 58.3258 -3.9505 178.2244 136.0857 -41.7393 -34.7848 -155.3031 85.2479 -170.6077 68.874 -50.575 -179.8627 -4.3398 -14.8394 160.6834 -167.0854 12.8735 29.9966 -150.0444 149.9994 -29.9248 -15.6683 164.4075 -1.1595 -179.9995 164.3986 -14.4414 60.2416 -179.5982 -60.2917 -55.3666 64.7936 -175.8998 -178.7142 1.2195 -1.0539 178.8799 -56.1033 -175.889 63.8539 126.4439 6.6582 -113.5989 -2.1607 -178.0928 177.8998 1.9677 -179.4485 -57.5786 58.386 62.8627 -175.2674 -59.3028 -59.6822 62.1877 178.1523 -62.5527 116.319 57.0137 -124.1146 179.278 -1.8504 -90.0195 89.9947 147.5603 -32.4255 33.3025 -146.6834 179.9619 1.7368 0.0027 -178.2225 -179.9475 2.4581 0.0117 -177.5826 -179.9745 -0.7556 0.0111 179.2299 179.9795 -0.1593 -0.006 179.8552 -0.0159 -179.6299 178.2837 -1.3304 -0.013 -179.4842 177.6869 -1.7843 -0.0128 179.8662 -179.2499 0.6291 0.0027 179.9662 -179.8609 0.1026 0.0146 179.9722 179.6289 -0.4135 -0.0002 -179.9578 179.4713 -0.4863 0.0097 179.9898 -179.8693 0.1109 -0.0046 -179.9848 -179.9681 0.0518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16936 LenP2D= 52032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.19D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00175 0.00472 0.00563 0.00684 0.00835 0.01177 0.01275 0.01516 0.01624 0.01674 0.01698 0.01858 0.01993 0.02074 0.02114 0.02132 0.02138 0.02150 0.02151 0.02156 0.02157 0.02158 0.02159 0.02160 0.02163 0.02184 0.02194 0.02236 0.02252 0.02343 0.02472 0.02666 0.02743 0.03560 0.04156 0.04330 0.04712 0.05088 0.05555 0.06449 0.07061 0.07145 0.07384 0.07514 0.07733 0.09550 0.13469 0.15437 0.15548 0.15703 0.15964 0.15980 0.15985 0.15998 0.15999 0.16000 0.16001 0.16004 0.16006 0.16013 0.16015 0.16022 0.16059 0.16077 0.16239 0.16322 0.18083 0.18895 0.19548 0.21879 0.21987 0.22000 0.22023 0.22369 0.22824 0.23156 0.23629 0.23656 0.24126 0.24408 0.25125 0.26041 0.26700 0.27556 0.28529 0.28874 0.30288 0.31509 0.32036 0.33380 0.33748 0.33852 0.33951 0.34086 0.34231 0.34251 0.34295 0.34367 0.34541 0.34564 0.35162 0.35264 0.35267 0.35271 0.35273 0.35277 0.35287 0.35295 0.35377 0.35554 0.36585 0.37586 0.40453 0.42072 0.42185 0.42392 0.42742 0.43152 0.43511 0.44074 0.44404 0.44623 0.45192 0.45941 0.46300 0.46474 0.46502 0.46590 0.47005 0.47144 0.47767 0.48104 0.51059 0.55420 0.59769 0.88902 0.93814 RFO step: Lambda=-7.02367922D-07. 1 2 3 0.00184400 0.00000197 0.00000000 0.00000162 0.00000046 0.00000046 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 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 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 2.39950 2.39989 2.70751 2.66712 2.80645 2.71511 2.69739 2.67226 2.62865 1.94047 2.75914 1.92821 1.93740 2.62207 2.83050 2.76710 3.00438 2.92671 2.09890 2.87437 2.09250 2.08970 2.68058 2.68254 2.08489 2.08491 2.08782 2.07946 2.07977 2.09237 2.68226 2.68728 2.66551 2.06394 2.66638 2.06941 2.67227 2.07015 2.66880 2.07489 2.67337 2.07021 2.67221 2.07059 2.06963 2.67051 2.06825 2.67532 2.07142 2.07083 1.86610 2.02044 2.10189 1.91721 2.10585 2.20392 2.15994 2.03596 2.05683 2.02557 1.97805 2.01763 1.90800 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1.90843 2.12634 2.09093 2.06528 2.08330 2.08545 2.11421 2.08839 2.08935 2.10478 2.10986 2.09840 2.07468 2.11125 2.08284 2.08905 2.10826 2.08046 2.09444 2.10255 2.08407 2.09643 2.08487 2.09942 2.09886 2.09754 2.07963 2.10588 2.09554 2.09254 2.09510 2.08678 2.09851 2.09788 -0.04142 -2.84921 -2.43838 1.03702 0.03849 -3.11017 2.39354 -0.75512 -1.01625 -3.08621 1.09789 2.97665 0.90668 -1.19241 -3.07092 0.02785 -0.28631 2.81247 -2.74429 0.41739 0.78941 -2.33210 0.90747 -2.25864 -2.50517 0.61191 -0.05672 3.08558 -2.92429 0.21801 0.64413 2.78430 -1.44469 -1.75068 0.38948 2.44368 3.09786 -0.02169 -0.03594 3.12770 -0.44555 -2.54080 1.70546 2.68742 0.59218 -1.44476 -0.02932 -3.12506 3.09181 -0.00394 -2.73766 -0.64789 1.35401 1.44898 -2.74443 -0.74253 -0.60870 1.48107 -2.80022 -0.32393 2.81696 1.84338 -1.29891 -2.40274 0.73815 -1.69286 1.40965 2.53640 -0.64428 0.47257 -2.70810 -3.12555 -0.00636 -0.00393 3.11526 3.14128 0.03864 0.02004 -3.08260 3.09158 -0.02621 -0.01148 -3.12928 -3.10500 0.04632 -0.00112 -3.13299 -0.01495 3.13417 -3.13377 0.01535 -0.01748 -3.14122 3.08481 -0.03893 0.01683 -3.10722 3.13494 0.01089 0.00843 -3.13300 3.14026 -0.00117 0.01752 -3.13176 -3.13165 0.00225 -0.00112 -3.13503 3.12249 -0.01142 -0.00931 3.13766 3.11448 -0.02174 -0.00318 3.13304 3.13825 -0.00871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000037 0.008078 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148271e-06 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 9 13 4 7 15 9 12 8 13 30 10 39 40 8 14 9 11 13 27 16 28 29 17 18 31 32 33 34 35 36 19 20 21 37 22 38 24 41 25 42 23 43 23 44 45 26 46 26 47 48 1.2698 1.27 1.4328 1.4114 1.4851 1.4368 1.4274 1.4141 1.391 1.0269 1.4601 1.0204 1.0252 1.3875 1.4978 1.4643 1.5898 1.5488 1.1107 1.5211 1.1073 1.1058 1.4185 1.4195 1.1033 1.1033 1.1048 1.1004 1.1006 1.1072 1.4194 1.422 1.4105 1.0922 1.411 1.0951 1.4141 1.0955 1.4123 1.098 1.4147 1.0955 1.4141 1.0957 1.0952 1.4132 1.0945 1.4157 1.0961 1.0958 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 4 4 7 3 3 9 8 8 13 10 10 39 3 3 8 5 5 7 1 1 4 6 6 6 11 11 13 10 10 10 16 16 28 4 4 17 2 2 5 7 7 7 31 31 32 3 3 3 34 34 35 11 11 19 12 12 21 12 12 22 16 16 24 16 16 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 7 15 15 9 12 12 13 30 30 39 40 40 8 14 14 7 9 9 4 8 8 11 13 27 13 27 27 16 28 29 28 29 29 17 18 18 5 10 10 31 32 33 32 33 33 34 35 36 35 36 36 19 20 20 21 37 37 22 38 38 24 41 41 25 42 42 23 43 43 23 44 44 22 45 45 26 46 46 26 47 47 25 48 48 106.9198 115.7626 120.4293 109.848 120.6564 126.2752 123.7553 116.652 117.8478 116.0567 113.3342 115.6018 109.3206 121.3991 129.2787 128.1809 122.1225 109.6847 125.3787 130.3922 104.1737 113.5541 106.6284 110.619 111.0547 106.5155 108.4076 114.2059 105.4831 108.8831 109.0698 111.6609 107.1309 118.9669 120.7819 120.2414 122.5873 121.5969 115.8158 111.7901 109.2838 111.1262 108.4416 109.9486 106.049 109.8161 108.3011 111.3592 108.7316 109.2351 109.3522 121.8025 119.8238 118.3373 119.3643 119.4882 121.1349 119.6616 119.7085 120.5918 120.8866 120.2302 118.8692 120.9597 119.3413 119.6968 120.7994 119.199 120.0002 120.4674 119.4079 120.1168 119.4504 120.2892 120.2589 120.1766 119.1582 120.6575 120.0684 119.8921 120.0395 119.5647 120.2389 120.1956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 15 15 4 4 15 15 4 4 4 7 7 7 3 3 12 12 3 3 9 9 13 13 30 30 8 8 30 30 39 39 39 40 40 40 3 3 14 14 3 3 3 8 8 8 5 5 7 7 6 6 6 13 13 13 27 27 27 6 6 11 11 27 27 10 10 28 28 29 29 4 4 18 18 4 4 17 17 11 11 20 20 11 11 19 19 12 12 37 37 12 12 38 38 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 46 46 20 20 47 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 4 4 4 4 7 7 7 7 15 15 15 15 15 15 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 10 10 8 8 8 8 14 14 14 14 14 14 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 9 12 9 12 8 14 8 14 34 35 36 34 35 36 1 8 1 8 17 18 17 18 7 9 7 9 2 10 2 10 11 13 27 11 13 27 5 9 5 9 31 32 33 31 32 33 1 4 1 4 16 28 29 16 28 29 16 28 29 2 5 2 5 2 5 19 20 19 20 19 20 21 37 21 37 22 38 22 38 24 41 24 41 25 42 25 42 23 43 23 43 23 44 23 44 26 46 26 46 26 47 26 47 22 45 22 45 21 45 21 45 25 48 25 48 24 48 24 -2.3452 -163.2861 -139.6212 59.4379 2.1987 -178.2145 137.0742 -43.339 -58.2073 -176.8086 62.919 170.6256 52.0243 -68.2481 -175.9679 1.5585 -16.3597 161.1667 -157.2919 23.8497 45.1029 -133.7555 51.9288 -129.4612 -143.4788 35.1313 -3.2193 176.833 -167.641 12.4113 36.8321 159.462 -82.8614 -100.4559 22.174 139.8507 177.49 -1.2598 -2.0543 179.1959 -25.2669 -145.32 97.9886 154.2293 34.1763 -82.5152 -1.6802 -179.0321 177.1595 -0.1925 -156.8706 -37.1198 77.5749 82.9756 -157.2735 -42.5789 -34.8686 84.8822 -160.4231 -18.4529 161.4954 105.7316 -74.3201 -137.579 42.3693 -96.9501 80.8202 145.3342 -36.8956 27.1289 -155.1008 -179.0927 -0.37 -0.228 178.4947 179.9953 2.226 1.1514 -176.6179 177.1546 -1.4707 -0.6476 -179.2729 -177.925 2.6206 -0.078 -179.5324 -0.8537 179.5769 -179.5548 0.8759 -1.0061 -179.9852 176.7432 -2.236 0.967 -178.0265 179.6107 0.6172 0.4869 -179.5052 179.9393 -0.0528 1.0004 -179.4329 -179.4337 0.133 -0.0599 -179.6268 178.912 -0.6549 -0.5461 179.7754 178.4321 -1.2463 -0.1726 179.506 179.8195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 0 328.23959999999977 AuxInfo=1/0/N:14,15,26,23,24,25,21,22,19,20,17,18,11,7,16,12,10,8,13,9,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:48O1O1NNNNC3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s5s7;s1s4s8;s6;s10;s4;s2s5s10;s7;s3;s11;s12;s12;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s17;s18;s6;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378078 0.000000 3.474398 4.781378 0.000000 2.381247 4.190220 1.408255 0.000000 2.896236 2.329164 3.582698 3.600997 0.000000 5.164839 2.916487 6.686620 6.580954 3.378760 0.000000 3.426629 4.115906 1.395537 2.258911 2.440301 5.568812 0.000000 2.384035 2.857848 2.259033 2.307771 1.351420 4.566257 1.338721 0.000000 1.220129 2.860313 2.276331 1.400545 2.496473 5.330137 2.266671 1.486075 0.000000 4.299416 2.420837 5.975962 5.802187 2.435126 1.463596 4.848068 3.730533 4.492404 0.000000 4.673366 2.996183 6.977688 6.569661 3.551543 2.454974 5.973155 4.740373 5.187865 1.535694 0.000000 3.056741 5.220137 2.487179 1.417320 4.910302 7.823796 3.595457 3.669418 2.517276 7.003307 7.594415 0.000000 2.875649 1.230335 4.629203 4.333090 1.396276 2.400457 3.663118 2.426862 3.012203 1.527004 2.520589 5.525970 0.000000 4.845491 5.122015 2.516000 3.682743 3.120047 5.879311 1.491665 2.537657 3.732428 5.287989 6.570929 4.940631 4.425913 0.000000 4.653073 5.815735 1.459712 2.463438 4.764114 7.596357 2.483173 3.507659 3.512261 7.087874 8.201747 3.123426 5.750617 3.052717 0.000000 4.467460 3.557714 6.819164 6.336644 3.684813 3.811397 5.909561 4.700959 5.016842 2.538123 1.510779 7.218042 3.042833 6.593344 8.177342 0.000000 3.005749 5.239789 3.741654 2.441657 5.503876 8.064867 4.687786 4.435033 3.018801 7.277389 7.653578 1.398406 5.804905 6.121558 4.354438 7.276481 0.000000 4.383284 6.525851 2.908056 2.441319 5.909009 9.004796 4.191054 4.610700 3.717194 8.144446 8.781435 1.398214 6.706389 5.294927 3.181249 8.309226 2.415826 0.000000 3.645080 3.386526 6.389334 5.668836 3.811667 4.617486 5.730382 4.487984 4.399499 3.349852 2.500379 6.339723 3.231096 6.674887 7.778466 1.385496 6.228985 7.450261 0.000000 5.552335 4.799990 7.490352 7.166576 4.402632 4.610306 6.497780 5.441716 5.941735 3.349531 2.500257 8.055519 4.071405 6.967596 8.875017 1.385333 8.241782 9.012378 2.415928 0.000000 4.305940 6.548724 4.901468 3.718533 6.866751 9.410353 5.963675 5.793978 4.394247 8.601873 8.874608 2.422184 7.152911 7.351054 5.336262 8.402553 1.395014 2.789673 7.254403 9.335084 0.000000 5.359084 7.616862 4.298840 3.718219 7.195516 10.227314 5.581566 5.929461 4.900342 9.346847 9.863851 2.422001 7.902049 6.678263 4.430904 9.311302 2.789668 1.394895 8.326712 10.022057 2.415888 0.000000 5.327552 7.626575 5.124810 4.214088 7.608707 10.408183 6.336700 6.427569 5.172872 9.549452 9.905365 2.796768 8.095386 7.589457 5.367554 9.352998 2.415944 2.416009 8.239700 10.168606 1.394690 1.394916 0.000000 4.182923 4.562175 6.689995 5.942184 4.622576 5.925840 6.171784 5.074278 4.867601 4.575892 3.782146 6.402760 4.366937 7.125935 8.129479 2.399536 6.288994 7.348945 1.394830 2.789735 7.144625 8.093430 8.001356 0.000000 5.919338 5.690746 7.748348 7.384657 5.120721 5.920195 6.890119 5.934459 6.296170 4.575594 3.782031 8.105204 5.020559 7.400727 9.184157 2.399399 8.287234 8.928779 2.789676 1.394813 9.250049 9.829083 9.976459 2.416020 0.000000 5.326438 5.591951 7.372939 6.819521 5.216631 6.479071 6.738475 5.769260 5.816750 5.078895 4.281355 7.331017 5.143134 7.475643 8.832192 2.770576 7.381584 8.130958 2.415783 2.415974 8.216526 8.896004 8.935163 1.394711 1.395000 0.000000 4.850341 3.297488 6.006989 6.043875 2.465438 2.091921 4.748762 3.813164 4.835341 1.095739 2.171002 7.300700 2.169443 4.923699 7.127621 2.791225 7.745188 8.318391 3.777010 3.157522 9.076844 9.570609 9.909179 4.801556 4.331078 5.029951 0.000000 5.770383 3.999214 7.951861 7.621443 4.433925 2.689430 6.870599 5.696776 6.250479 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5.028298 3.464056 6.688264 6.461779 3.192879 2.552387 5.567134 4.468610 5.143053 1.589849 0.000000 3.034622 6.230582 2.485113 1.427398 4.967336 8.487873 3.621972 3.660761 2.555113 7.406257 7.684778 0.000000 4.204628 1.269968 4.485873 4.685854 1.391024 2.413426 3.200280 2.473981 3.673340 1.548750 2.587555 6.074862 0.000000 5.005429 3.016613 2.537381 3.717812 3.210543 5.160639 1.497836 2.607739 3.800709 4.771497 5.972990 4.973791 3.396530 0.000000 4.751249 5.019906 1.485111 2.471435 4.882859 7.615368 2.514111 3.562024 3.599137 6.994763 7.727106 3.082281 5.452249 3.091854 0.000000 4.447846 4.453285 6.766019 6.291051 3.319510 3.867070 5.797109 4.511856 4.869223 2.612330 1.521053 7.346948 3.345993 6.466017 7.971551 0.000000 3.039329 6.935309 3.738307 2.451695 5.621719 9.093861 4.733440 4.470494 3.104940 7.937442 7.937474 1.418500 6.714249 6.161851 4.232007 7.467413 0.000000 4.296550 7.148263 2.928609 2.475178 5.911692 9.425046 4.211905 4.571708 3.715733 8.393386 8.834868 1.419540 7.035078 5.335491 3.263912 8.497109 2.460798 0.000000 3.327236 4.741612 6.180934 5.448236 3.252975 4.893611 5.462820 4.086387 4.022119 3.537371 2.569786 6.340423 3.703833 6.423447 7.391528 1.419391 6.280247 7.558199 0.000000 5.430174 5.549374 7.771309 7.316459 4.280852 4.484866 6.773349 5.519989 5.898314 3.368858 2.547017 8.310411 4.368198 7.357347 9.066138 1.422046 8.453207 9.366578 2.439884 0.000000 4.299810 8.339648 4.904554 3.740178 6.980777 10.490552 6.016047 5.829409 4.468619 9.310322 9.269489 2.442126 8.109406 7.400844 5.227842 8.704449 1.410526 2.825114 7.457666 9.619136 0.000000 5.265548 8.517372 4.324448 3.758609 7.220678 10.780624 5.620244 5.911662 4.915425 9.704542 10.048828 2.447123 8.378995 6.734522 4.480549 9.604262 2.832331 1.410988 8.562407 10.435289 2.442966 0.000000 5.275393 9.050840 5.149348 4.257881 7.691275 11.270106 6.396159 6.449343 5.227968 10.122285 10.251018 2.830608 8.859339 7.655997 5.336878 9.704782 2.456502 2.452315 8.526310 10.557369 1.414688 1.414072 0.000000 3.476765 5.980239 6.709105 5.798386 4.159995 6.147766 6.172201 4.795078 4.433224 4.746734 3.868029 6.438378 4.888223 7.257309 8.002843 2.464768 6.232110 7.583680 1.414104 2.820590 7.232958 8.428182 8.280222 0.000000 5.532406 6.645026 8.209168 7.591797 5.014515 5.829981 7.368579 6.073954 6.196360 4.626514 3.852458 8.396619 5.415750 8.106516 9.581908 2.466377 8.427231 9.399612 2.822556 1.412271 9.455773 10.337768 10.370754 2.444499 0.000000 4.679438 6.832995 7.726433 6.904232 4.965679 6.549745 7.100520 5.758946 5.551761 5.200673 4.373457 7.527804 5.637231 8.062939 9.096096 2.853166 7.394036 8.555798 2.450668 2.449953 8.321663 9.374459 9.275700 1.413172 1.415717 0.000000 5.309356 3.246890 6.188118 6.283098 2.646678 2.123112 4.888872 4.036319 5.094492 1.110691 2.182937 7.568318 2.172244 4.965064 7.343918 2.651703 8.156311 8.457405 3.656282 2.979125 9.484234 9.749866 10.219342 4.626343 4.118175 4.823748 0.000000 6.112677 4.218948 7.744200 7.562746 4.221713 2.597681 6.576276 5.533817 6.249463 2.166485 1.107304 8.792016 3.469243 6.848241 8.752101 2.154133 9.030639 9.936639 3.398290 2.694551 10.354828 11.153849 11.350717 4.578484 4.079641 4.853288 2.629674 0.000000 4.857417 3.260363 6.500132 6.222881 3.362240 2.947963 5.481562 4.419056 4.971754 2.210980 1.105822 7.431395 2.688379 5.965953 7.397661 2.185898 7.591767 8.660120 2.733544 3.439379 8.932688 9.854174 9.983455 4.132759 4.628872 4.909323 3.074340 1.780539 0.000000 2.881650 3.223931 4.320083 4.051815 1.026855 3.984871 3.332691 2.087298 2.749306 2.602564 2.978453 5.220958 2.079384 4.118992 5.648280 2.658778 5.730426 6.188398 2.537066 3.473367 7.028513 7.412249 7.785874 3.277126 4.056009 3.975618 2.481610 3.995139 3.349341 0.000000 5.698557 4.092902 2.693051 4.058648 4.208621 6.168739 2.165083 3.456249 4.453306 5.825635 7.056916 5.114049 4.487110 1.103274 2.953569 7.495029 6.421756 5.182424 7.405735 8.332528 7.539948 6.525100 7.594057 8.146759 9.009335 8.925160 5.938318 7.927133 7.066667 5.050764 0.000000 5.261849 2.916214 3.368414 4.379290 2.959400 4.545962 2.133598 2.810418 4.173409 4.194064 5.550499 5.661527 3.048235 1.103285 4.140768 6.044886 6.819822 6.037961 6.199736 6.780340 8.075756 7.435439 8.353749 7.030018 7.558134 7.673363 4.215086 6.346628 5.732847 3.770312 1.790129 0.000000 5.464482 2.567872 3.127707 4.252182 3.549535 4.861292 2.158021 3.102429 4.296626 4.711893 5.893524 5.547131 3.342335 1.104829 3.333440 6.614405 6.632121 6.024666 6.647677 7.609328 7.909933 7.410484 8.256428 7.638754 8.498274 8.513718 5.119210 6.703247 5.748555 4.551001 1.808204 1.764046 0.000000 5.117511 6.077557 2.127074 2.735681 5.735664 8.657612 3.414532 4.351314 4.090143 7.963591 8.624674 2.796638 6.433296 4.078633 1.100402 8.745522 3.910585 2.627256 8.043302 9.815926 4.658758 3.649226 4.557238 8.513310 10.215877 9.613210 8.265868 9.676764 8.290525 6.403614 3.792568 5.087223 4.408107 0.000000 5.603606 5.086409 2.107910 3.386520 5.217752 7.617167 2.736356 4.021378 4.380252 7.158358 8.077856 4.062252 5.636395 2.743931 1.100569 8.443621 5.288415 4.034062 8.019549 9.488632 6.247844 5.231420 6.230643 8.698656 10.080305 9.717859 7.475709 9.050349 7.811591 6.057990 2.299083 3.806528 2.939362 1.788846 0.000000 4.800801 4.773393 2.151585 2.796878 4.966107 7.444835 2.896712 3.738036 3.739933 6.894704 7.504137 3.476771 5.354691 3.479715 1.107233 7.861332 4.350679 3.958936 7.270691 9.064262 5.405814 5.090509 5.724005 7.995670 9.664898 9.181704 7.400315 8.505115 7.028979 5.779310 3.576310 4.545174 3.396747 1.799901 1.801342 0.000000 2.509135 6.541257 4.043446 2.664162 5.271218 8.590617 4.797598 4.284627 2.867769 7.417941 7.240572 2.174917 6.283495 6.264400 4.616878 6.764417 1.092191 3.445779 5.521584 7.812176 2.185309 3.924378 3.451158 5.525152 7.822930 6.776227 7.715623 8.310609 6.820869 5.328958 6.696902 6.870480 6.626334 4.508043 5.693729 4.527850 0.000000 4.744843 6.938924 2.623059 2.707099 5.799795 9.198175 3.849431 4.467782 3.944233 8.252663 8.883437 2.180621 6.874511 4.747087 2.941542 8.638447 3.449363 1.095086 7.846370 9.461785 3.919210 2.182387 3.446610 7.954897 9.565195 8.850723 8.260481 9.965300 8.783647 6.158233 4.420235 5.428718 5.518636 2.379604 3.455454 3.866124 4.344111 0.000000 7.191011 3.625770 7.769399 8.010377 4.539122 1.020366 6.428958 5.797059 6.918613 2.117021 2.701042 9.386662 3.334601 6.180080 8.602153 4.039463 9.918202 10.365981 5.223619 4.482182 11.309276 11.705163 12.142177 6.459894 5.876374 6.740249 2.640333 2.308953 3.150272 4.717353 7.182722 5.549008 5.857164 9.641611 8.621640 8.391469 9.353011 10.172439 0.000000 6.529349 2.163870 6.484332 6.900852 3.794989 1.025229 5.165272 4.787500 6.012703 2.090151 3.124989 8.316578 2.415402 4.782126 7.140260 4.515249 8.955330 9.244410 5.358073 5.322982 10.364451 10.615389 11.128703 6.678399 6.652961 7.243542 2.925442 3.295811 3.184476 4.334368 5.778931 4.320553 4.286748 8.212918 7.092509 6.880520 8.469183 9.003225 1.730987 0.000000 2.768840 4.294928 5.572468 4.794471 3.035576 4.950452 4.957996 3.619318 3.426981 3.668339 2.794197 5.703424 3.465621 6.003154 6.662160 2.186426 5.591152 7.003346 1.095476 3.439849 6.820009 8.016815 7.945668 2.166938 3.917839 3.434682 4.042965 3.743931 2.542519 2.611558 6.990551 5.955585 6.133970 7.309515 7.350660 6.429545 4.762498 7.348510 5.382311 5.209418 0.000000 6.371187 5.763678 8.411070 8.101550 4.802518 4.192284 7.298597 6.142481 6.710150 3.366344 2.741100 9.174092 4.642584 7.685766 9.676727 2.181276 9.407410 10.190972 3.435864 1.097982 10.607795 11.313318 11.511145 3.918563 2.176347 3.442825 2.885962 2.499617 3.757110 4.112311 8.660319 6.999725 7.880620 10.489384 10.000680 9.676678 8.788902 10.203247 4.000613 5.133735 4.351124 0.000000 4.768134 8.996888 5.859822 4.616395 7.635095 11.066762 6.899995 6.580028 5.158161 9.857367 9.651770 3.432155 8.734408 8.320859 6.173084 9.017746 2.167349 3.920592 7.695158 9.926187 1.095510 3.437448 2.179748 7.380562 9.692895 8.477189 10.063322 10.708894 9.265621 7.609719 8.529770 8.978545 8.776475 5.636049 7.223223 6.228429 2.509820 5.014498 11.832469 10.961317 7.052298 10.955243 0.000000 6.255678 9.286949 4.980458 4.641732 8.019063 11.549428 6.276507 6.706780 5.834203 10.508947 10.948743 3.437737 9.173451 7.242834 5.021649 10.514198 3.927998 2.170193 9.520108 11.293461 3.438469 1.095707 2.180608 9.364394 11.175491 10.242067 10.501281 12.049068 10.798269 8.228102 6.880833 7.931266 7.962681 4.107019 5.606634 5.738849 5.019985 2.506618 12.495915 11.378616 9.015314 12.141549 4.346856 0.000000 6.271703 10.143430 6.219862 5.353063 8.763619 12.352553 7.481093 7.536889 6.299290 11.188555 11.277897 3.925804 9.943746 8.719272 6.334246 10.679018 3.447627 3.444512 9.464250 11.496528 2.182589 2.181710 1.095199 9.129920 11.233883 10.085288 11.268940 12.372501 11.007194 8.822383 8.612225 9.417688 9.324051 5.483984 7.194064 6.712266 4.356724 4.352298 13.216877 12.218950 8.903416 12.470823 2.514830 2.515763 0.000000 3.070559 6.454305 6.550020 5.461996 4.575900 6.979464 6.241913 4.905828 4.218153 5.564332 4.736684 5.888426 5.457680 7.478000 7.796975 3.447503 5.494161 7.046303 2.169265 3.914709 6.380715 7.759265 7.473182 1.094473 3.442130 2.184546 5.510065 5.522778 4.826698 3.782769 8.302798 7.389298 7.895387 8.184290 8.592077 7.789067 4.769553 7.543896 7.364047 7.411221 2.476289 5.012681 6.436787 8.719972 8.267042 0.000000 6.522193 7.541206 9.115683 8.535737 5.926505 6.492646 8.255034 7.005435 7.167485 5.398156 4.723130 9.309057 6.300328 8.919789 10.517822 3.456080 9.362815 10.241677 3.918676 2.176938 10.340991 11.150405 11.203279 3.439300 1.096149 2.181625 4.758919 4.782497 5.577386 4.966211 9.785596 8.290273 9.350920 11.142699 10.976062 10.654267 8.802649 10.369791 6.449430 7.386970 5.013982 2.502510 10.575332 11.943476 12.035961 4.352258 0.000000 5.197824 7.830154 8.326356 7.420808 5.848084 7.612306 7.820633 6.510192 6.152604 6.255312 5.469167 7.873412 6.632611 8.843322 9.715537 3.948998 7.651879 8.824072 3.444655 3.443666 8.428673 9.512151 9.337822 2.181214 2.183043 1.095838 5.815108 5.928845 5.987766 4.844371 9.641112 8.470138 9.370452 10.139485 10.373032 9.860770 7.091241 9.166935 7.806037 8.312887 4.338023 4.348153 8.516625 10.343952 10.062816 2.523209 2.515616 0.000000 0.3150057 0.1216399 0.0927346 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= 290 290 291 291 292 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16759 LenP2D= 51482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.28D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 291 292 292 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1142.64695180904 -1141.61037002077 1.036581788273 -1142.73040094123 -1.120030920460 -1143.18737885993 -0.456977918697 -1143.19406616432 -0.006687304391 -1143.22694237299 -0.032876208669 -1143.22876773819 -0.001825365203 -1143.22907483404 -0.000307095853 -1143.22913788766 -0.000063053621 -1143.22914362373 -0.000005736062 -1143.22894633086 0.000197292863 -1143.22895281255 -0.000006481691 -1143.22894824095 0.000004571608 -1143.22895509729 -0.000006856339 -1143.22895570224 -0.000000604952 -1143.22895571165 -0.000000009416 -1143.22895571201 -0.000000000358 -1143.22895571211 -0.000000000096 -1143.22895571214 -0.000000000029 -1143.22895571 19 1.139436728073e+03 -7.240909823972e+03 2.670269099449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 498073600 MDV= 497883419 LenX= 497883419 LenY= 497790562 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. 6.05369749e-01 -1.44746910e+00 -1.75801570e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 7 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 0.002638696 0.062554729 0.032814799 0.001395604 -0.002476582 0.039755587 0.020573905 0.013518161 -0.023917210 0.007415212 -0.003677330 0.013262320 -0.030825687 -0.005245777 0.000973416 -0.004832833 -0.015991819 0.002951168 0.004656410 -0.030802755 -0.022960677 0.038340845 0.023830432 0.021944984 -0.022802598 -0.026801686 -0.024014367 -0.002211742 0.003557122 0.008782101 -0.003894102 0.016469141 -0.005204477 -0.007556277 -0.013350432 -0.004613613 -0.018929821 -0.010147920 -0.028729411 0.007571447 0.000143141 -0.000979447 0.001747755 -0.011189606 0.002274698 -0.010113916 -0.023347184 0.022310357 -0.008373932 0.004092624 0.019739534 0.008438908 -0.003876459 -0.015331640 0.013215836 0.013017956 0.005455643 -0.007300438 0.001878771 -0.015364008 -0.000431595 0.002792484 0.001906731 0.004603875 0.000595475 -0.003183596 0.012657258 0.011584391 0.001462198 0.009156683 0.007587085 0.002844971 -0.006609514 0.001165830 -0.012130193 0.002808219 0.010425228 -0.008568639 -0.002700432 -0.000965692 -0.006308827 -0.005345097 -0.006155718 -0.002154957 0.006165141 -0.004335968 0.005326159 -0.006451998 0.000890480 -0.002823103 0.002599041 -0.000950422 -0.007097944 -0.005333083 -0.000086507 0.001264864 0.002296138 -0.008286821 -0.000157508 0.000782958 0.008268592 0.000141187 0.000011814 -0.001624378 -0.005384093 -0.000318823 -0.007659607 0.006618815 -0.007200288 -0.003622409 -0.000646378 -0.004093212 -0.004625368 -0.003669866 -0.009662029 -0.007425260 -0.003975749 0.010183954 0.001189688 0.009546689 0.003032085 -0.003865046 0.005029430 -0.005674133 -0.005249800 0.000413516 -0.001276376 0.003204182 0.004990579 0.004291278 -0.000363664 -0.004611838 0.005064494 0.004430929 0.000685388 0.004947568 0.003974270 0.001622073 -0.003836223 0.001472005 -0.006061308 0.001179024 0.005481494 -0.004228356 0.062554729 0.012418100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1143.28541498905 -1143.28615442308 -0.000739434029 -1143.28613364197 0.000020781111 -1143.28615931174 -0.000025669768 -1143.28629508464 -0.000135772898 -1143.28629902415 -0.000003939512 -1143.28629472388 0.000004300265 -1143.28630186751 -0.000007143631 -1143.28630230211 -0.000000434600 -1143.28630231325 -0.000000011140 -1143.28630231342 -0.000000000162 -1143.28630231349 -0.000000000076 -1143.28630231348 0.000000000008 -1143.28630231 13 1.137628164834e+03 -7.164175256075e+03 2.632611649428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 498073600 MDV= 497883419 LenX= 497883419 LenY= 497790562 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740619 -18.731740 -14.083298 -14.075219 -14.039656 -13.962757 -10.004470 -9.999182 -9.964944 -9.960148 -9.948802 -9.944235 -9.941737 -9.915566 -9.914722 -9.911882 -9.911647 -9.910059 -9.909360 -9.907790 -9.903425 -9.902839 -9.901460 -9.900237 -9.897504 -9.895899 -0.984321 -0.953718 -0.925303 -0.857833 -0.817810 -0.801222 -0.771768 -0.770917 -0.743805 -0.701469 -0.693709 -0.683277 -0.667822 -0.659676 -0.643193 -0.634603 -0.600352 -0.568973 -0.566973 -0.546049 -0.540758 -0.534738 -0.519273 -0.508198 -0.488446 -0.474911 -0.460581 -0.453912 -0.446324 -0.440577 -0.432621 -0.411452 -0.407894 -0.405767 -0.399356 -0.394485 -0.392053 -0.389674 -0.385547 -0.380720 -0.377494 -0.373690 -0.369972 -0.366622 -0.358791 -0.356657 -0.346604 -0.345670 -0.334559 -0.327902 -0.323915 -0.320939 -0.311327 -0.307777 -0.293978 -0.292799 -0.289820 -0.270631 -0.244747 -0.233617 -0.223062 -0.218709 -0.211331 -0.206122 -0.203623 -0.182273 -0.168221 -0.063171 -0.043800 -0.041022 -0.033490 -0.032824 -0.025075 0.039039 0.053001 0.073568 0.075507 0.082235 0.087624 0.089149 0.092498 0.097845 0.102238 0.108225 0.120276 0.121057 0.124675 0.127804 0.129871 0.131371 0.134098 0.137969 0.143063 0.146030 0.148991 0.154178 0.157977 0.161551 0.165305 0.168025 0.178006 0.182928 0.186958 0.192930 0.197304 0.202187 0.212311 0.215690 0.217639 0.223556 0.227148 0.233904 0.240263 0.246377 0.248950 0.261306 0.265743 0.269634 0.272700 0.277743 0.281283 0.284983 0.291076 0.293655 0.294744 0.307673 0.319383 0.321476 0.323636 0.334895 0.338744 0.341018 0.345041 0.348242 0.354329 0.356735 0.357987 0.362248 0.367706 0.369996 0.372719 0.378222 0.380852 0.383077 0.388302 0.390990 0.393501 0.400021 0.406818 0.409740 0.414788 0.419201 0.421707 0.430215 0.433292 0.435035 0.447039 0.452556 0.456969 0.463788 0.464094 0.475933 0.480152 0.484298 0.494121 0.499960 0.507258 0.512813 0.513863 0.524177 0.539492 0.546515 0.562351 0.572244 0.576638 0.589213 0.604250 0.612279 0.622362 0.626118 0.630156 0.635122 0.647234 0.647391 0.655341 0.663978 0.667296 0.681785 0.696399 0.713536 0.724362 0.731735 0.739646 0.751297 0.768644 0.785413 0.803442 0.837646 0.848763 0.857086 0.866860 0.876565 0.889302 0.905654 0.907278 0.921208 0.928608 0.931338 0.932608 0.941903 0.945075 0.959770 0.964736 0.976019 0.982466 0.995963 1.003042 1.019602 1.029740 1.043898 1.053836 1.059616 1.064540 1.070733 1.090086 1.092836 1.101928 1.109545 1.121598 1.125364 1.135228 1.163748 1.168544 1.175441 1.182320 1.197730 1.232662 1.250039 1.257387 1.293036 1.312876 1.320227 1.336290 1.372904 1.425521 1.474932 1.493077 1.513771 1.537641 1.554218 1.721866 1.761279 22.290324 22.321378 22.376095 22.456312 22.533655 22.535494 22.540523 22.552104 22.564009 22.573771 22.621483 22.624926 22.628212 22.659233 22.671925 22.681770 22.689003 22.715648 22.764606 22.785067 31.481314 31.502530 31.522665 31.531046 41.564291 41.591039 29.117283 29.117419 22.047280 22.045124 22.044594 22.048826 15.957166 15.955769 15.955191 15.956471 15.956811 15.953548 15.958933 15.954718 15.956000 15.955831 15.955692 15.956174 15.954584 15.955426 15.956277 15.955939 15.955028 15.956158 15.955674 15.954456 1.920767 2.436932 2.555397 2.144293 1.865340 1.766539 1.513862 1.641866 1.662369 1.547669 1.566983 1.611433 1.604272 1.674195 1.642791 1.702029 1.618658 1.663710 1.511220 1.602150 1.430694 1.558858 1.444838 1.457503 1.594087 1.348270 1.272067 1.012684 1.344568 1.433752 1.298919 1.289017 1.386286 1.313349 1.332347 1.363812 1.394077 1.427486 1.334745 1.174073 1.386213 1.361779 1.337140 1.228847 1.488930 1.446625 1.773940 1.730278 1.224114 1.293585 1.388870 1.434947 1.374737 1.190958 1.440691 1.636604 1.414312 1.526231 1.736938 1.165734 1.271334 1.476374 2.058467 1.894629 1.900932 1.949963 1.680631 1.774924 1.417965 1.726226 1.470968 1.511942 1.952689 2.050526 2.376574 1.291945 1.671840 1.361578 1.451870 1.566357 1.499831 1.446877 1.377189 1.327535 1.211320 1.400714 1.217166 1.111008 1.185329 1.190977 1.269211 1.178309 1.288610 1.351648 1.432216 1.227532 1.694607 1.400587 1.414072 1.496350 1.582963 1.430097 1.482550 1.394854 1.582590 1.706706 1.373082 1.286255 1.621290 1.323448 1.467792 1.500565 1.535079 1.178311 1.427895 1.752639 1.316877 1.794819 1.662198 1.530862 1.612754 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13250 0.85919 0.96886 0.87087 1.25370 1.04976 1.07782 0.41389 0.25111 0.39579 1.13250 0.85921 0.96930 0.86751 1.27881 1.06502 1.04008 0.41484 0.29158 0.34540 1.15936 0.83082 0.83632 0.77788 1.01323 0.84649 1.14906 0.10283 0.06117 0.36597 1.15925 0.83089 0.82439 0.77051 0.99059 0.88021 1.17648 0.12829 0.07812 0.42658 1.15912 0.83110 0.82267 0.74536 0.95825 1.03732 1.13128 0.11766 0.20562 0.40376 1.15920 0.83128 0.82208 0.76955 0.94721 0.97097 1.18860 0.15378 0.27265 0.50775 1.17440 0.81397 0.76747 0.30362 0.81573 0.93446 0.80563 -0.06618 -0.06934 0.17243 1.17415 0.81411 0.73947 0.38527 0.82456 0.92135 0.89474 -0.02722 0.03996 0.20473 1.17447 0.81395 0.78512 0.20515 0.82322 0.89524 0.79354 0.13898 0.08776 0.17515 1.17438 0.81403 0.73193 0.58185 0.84300 0.82358 0.91718 0.08552 0.01352 0.17701 1.17431 0.81408 0.72279 0.70945 0.91450 0.85420 0.89348 0.26127 0.09711 0.18978 1.17437 0.81410 0.76479 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0.13828 0.09795 0.11508 1.17442 0.81415 0.75545 0.52267 0.87792 0.88676 0.83802 0.11781 0.04142 0.20274 1.17442 0.81417 0.75451 0.53867 0.86619 0.90368 0.83287 0.05009 0.16022 0.15464 0.51562 0.24040 0.51250 0.27067 0.51153 0.25184 0.48361 0.16877 0.50950 0.27252 0.50515 0.23762 0.50063 0.21760 0.51103 0.22027 0.51100 0.24866 0.50833 0.24295 0.50974 0.20840 0.51390 0.22442 0.50284 0.23387 0.48679 0.19125 0.51315 0.22037 0.51623 0.25285 0.51545 0.25551 0.51585 0.25595 0.51554 0.25369 0.51401 0.23841 0.51627 0.26092 0.51582 0.25616 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 O O N N N N 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 -0.273497 -0.264239 -0.143123 -0.265303 -0.412163 -0.623072 0.347819 0.028876 0.107436 -0.161999 -0.630970 0.451032 0.134637 -0.755649 -0.638058 0.460121 -0.358654 -0.387191 -0.405524 -0.402322 -0.214483 -0.211521 -0.250878 -0.222869 -0.231356 -0.249453 0.243974 0.216834 0.236625 0.347619 0.217978 0.257223 0.281766 0.268701 0.240335 0.248725 0.281865 0.261684 0.263292 0.321964 0.266485 0.230914 0.229045 0.228201 0.230764 0.247578 0.222804 0.228028 0.00000 1.01955501e+00 -5.68039009e-01 -3.54318052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5915 -1.4438 -0.9006 3.1002 -125.8220 -149.9956 -152.0938 -6.7631 -0.5976 0.5140 16.8152 -7.3585 -9.4567 -6.7631 -0.5976 0.5140 29.7501 50.2443 54.9453 66.5216 -1.4093 -8.6692 3.5473 11.0356 14.0751 39.3167 -9837.5306 -3905.8864 -616.4376 90.3481 -128.7289 -331.4036 7.3044 16.0901 32.8572 -2318.0541 -1875.6719 -756.8386 -130.1030 51.3655 -93.7629 0 -1143.2863023 6.89E-9 6.834E-5 12.5016603,-5.4708556,-7.0308048,-5.028175,-0.4442689,0.3821249 C01 [X(C20H22N4O2)] 1.019555 -0.568039 -0.3543181 @ -0.000052431 0.000135218 0.000044215 -0.000018276 0.000061933 -0.000033208 0.000209409 -0.000065672 0.000069936 -0.000217451 -0.000009044 0.000069372 0.000099466 -0.000087401 -0.000084186 0.000064849 -0.000108132 -0.000072973 -0.000258501 -0.000030095 -0.000056865 -0.000102751 0.000091119 0.000011310 0.000285070 -0.000133537 -0.000101194 0.000201187 0.000075798 -0.000157880 -0.000118218 0.000172975 0.000158237 0.000106608 0.000108002 -0.000041422 -0.000135653 -0.000087326 0.000083298 0.000034931 0.000015202 0.000009266 -0.000044220 0.000043820 -0.000023862 0.000153513 -0.000059038 0.000094363 -0.000037306 -0.000059954 -0.000010054 -0.000030988 -0.000021414 -0.000013230 -0.000082351 -0.000001896 -0.000010915 -0.000010571 0.000029576 -0.000064390 -0.000003302 0.000036944 0.000020242 0.000035572 0.000033574 0.000002391 -0.000012543 -0.000028638 0.000003425 -0.000021975 0.000036461 -0.000039531 -0.000029534 -0.000033644 0.000008510 0.000021546 -0.000008934 0.000000926 -0.000065147 -0.000025591 0.000041299 0.000021570 -0.000015341 -0.000012307 0.000010841 -0.000042576 -0.000054141 0.000014315 0.000002351 0.000057242 0.000018957 -0.000008810 -0.000012235 -0.000012028 0.000004042 0.000028562 0.000024207 -0.000043115 -0.000001042 -0.000005269 -0.000008988 0.000005581 0.000003206 -0.000005928 0.000001370 0.000009670 -0.000009971 0.000005338 -0.000000093 0.000007653 0.000000846 -0.000003521 0.000002537 0.000009070 -0.000031139 0.000007188 0.000016065 -0.000014835 0.000001133 0.000037460 -0.000001827 0.000004266 0.000013749 -0.000007624 0.000014775 0.000004700 0.000003911 -0.000002840 -0.000001987 -0.000004515 0.000007750 0.000000201 0.000003497 0.000004806 -0.000004328 -0.000010155 0.000001046 0.000000093 0.000007714 -0.000004154 -0.000008881 0.000002186 0.000003871 0.000007565 328.23959999999977 AuxInfo=1/0/N:14,15,26,23,24,25,21,22,19,20,17,18,11,7,16,12,10,8,13,9,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:48O1O1NNNNC3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s5s7;s1s4s8;s6;s10;s4;s2s5s10;s7;s3;s11;s12;s12;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s17;s18;s6;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000173885 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:14,15,26,23,24,25,21,22,19,20,17,18,11,7,16,12,10,8,13,9,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:48O1O1NNNNC3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s5s7;s1s4s8;s6;s10;s4;s2s5s10;s7;s3;s11;s12;s12;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s17;s18;s6;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30225.inp" -scrdir="/scratch/" chk=000173885-Freq.chk nprocshared=4 mem=3GB #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 000173885 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000319 0.000085 0.075907 0.024998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.271933e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2250.6491453300 304 712 304 93 93 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 48 48 48 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 0 328.23959999999977 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4.736685 5.888425 5.457680 7.477999 7.796975 3.447503 5.494162 7.046303 2.169265 3.914709 6.380715 7.759265 7.473183 1.094473 3.442130 2.184546 5.510065 5.522778 4.826699 3.782769 8.302798 7.389298 7.895387 8.184290 8.592077 7.789067 4.769553 7.543895 7.364048 7.411222 2.476289 5.012681 6.436787 8.719972 8.267042 0.000000 6.522192 7.541206 9.115683 8.535737 5.926504 6.492646 8.255033 7.005435 7.167484 5.398156 4.723129 9.309056 6.300328 8.919789 10.517821 3.456079 9.362815 10.241677 3.918676 2.176939 10.340991 11.150404 11.203279 3.439300 1.096149 2.181624 4.758919 4.782497 5.577386 4.966211 9.785595 8.290273 9.350919 11.142698 10.976062 10.654266 8.802649 10.369790 6.449431 7.386970 5.013981 2.502510 10.575332 11.943476 12.035961 4.352257 0.000000 5.197824 7.830154 8.326356 7.420808 5.848083 7.612306 7.820632 6.510191 6.152603 6.255312 5.469167 7.873412 6.632611 8.843321 9.715537 3.948998 7.651879 8.824072 3.444655 3.443666 8.428673 9.512150 9.337823 2.181213 2.183043 1.095837 5.815108 5.928844 5.987766 4.844371 9.641111 8.470138 9.370451 10.139485 10.373032 9.860770 7.091241 9.166934 7.806037 8.312887 4.338023 4.348152 8.516625 10.343952 10.062816 2.523208 2.515616 0.000000 C20H22N4O2 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 0 328.23959999999977 AuxInfo=1/0/N:14,15,26,23,24,25,21,22,19,20,17,18,11,7,16,12,10,8,13,9,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,19.3,20.3,25.1,26.1/rA:48O1O1NNNNC3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s3;s5s7;s1s4s8;s6;s10;s4;s2s5s10;s7;s3;s11;s12;s12;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s10;s11;s11;s5;s14;s14;s14;s15;s15;s15;s17;s18;s6;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3150057 0.1216399 0.0927346 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= 20100 NPrTT= 102990 LenC2= 16759 LenP2D= 51482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.28D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 292 292 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1142.76132668879 -1142.33002664692 0.431300041862 -1143.07260096033 -0.742574313407 -1143.11213201136 -0.039531051025 -1143.23559072241 -0.123458711052 -1143.27786969030 -0.042278967891 -1143.28493320243 -0.007063512127 -1143.28590602202 -0.000972819591 -1143.28607245493 -0.000166432912 -1143.28607654157 -0.000004086638 -1143.28618307540 -0.000106533836 -1143.28618996762 -0.000006892216 -1143.28618384992 0.000006117696 -1143.28619070561 -0.000006855688 -1143.28619104812 -0.000000342504 -1143.28619105171 -0.000000003594 -1143.28619105176 -0.000000000054 -1143.28619105185 -0.000000000089 -1143.28619105187 -0.000000000023 -1143.28619105 19 1.137628736143e+03 -7.164176136045e+03 2.632612063520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 710000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 6.08D+02 1.32D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.16D+02 2.62D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 5.71D-01 5.32D-02. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.89D-04 8.87D-04. 97 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 4.07D-08 2.28D-05. 11 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 4.84D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.45D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.94D-15 Solved reduced A of dimension 687 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.507 -27.690 279.043 2.847 -1.497 160.967 550.402 -33.793 543.760 -3.750 -12.521 316.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8922S 2017-09-23T09:30:35.000+02:00 -18.74062 -18.73174 -14.08330 -14.07522 -14.03965 -13.96276 -10.00447 -9.99918 -9.96493 -9.96015 -9.94880 -9.94422 -9.94174 -9.91555 -9.91471 -9.91188 -9.91164 -9.91006 -9.90936 -9.90778 -9.90342 -9.90283 -9.90145 -9.90023 -9.89750 -9.89589 -0.98432 -0.95372 -0.92530 -0.85783 -0.81781 -0.80122 -0.77176 -0.77091 -0.74380 -0.70147 -0.69371 -0.68328 -0.66782 -0.65967 -0.64319 -0.63460 -0.60035 -0.56897 -0.56697 -0.54605 -0.54076 -0.53474 -0.51927 -0.50819 -0.48844 -0.47491 -0.46058 -0.45390 -0.44632 -0.44057 -0.43262 -0.41145 -0.40789 -0.40577 -0.39935 -0.39448 -0.39205 -0.38967 -0.38555 -0.38072 -0.37749 -0.37369 -0.36997 -0.36663 -0.35879 -0.35666 -0.34660 -0.34567 -0.33456 -0.32790 -0.32391 -0.32094 -0.31132 -0.30778 -0.29398 -0.29280 -0.28982 -0.27063 -0.24475 -0.23361 -0.22306 -0.21871 -0.21133 -0.20612 -0.20362 -0.18227 -0.16822 -0.06317 -0.04380 -0.04102 -0.03349 -0.03282 -0.02507 0.03904 0.05300 0.07357 0.07551 0.08224 0.08762 0.08915 0.09250 0.09785 0.10225 0.10823 0.12028 0.12107 0.12469 0.12780 0.12988 0.13138 0.13411 0.13798 0.14307 0.14604 0.14900 0.15418 0.15798 0.16155 0.16531 0.16803 0.17800 0.18293 0.18696 0.19294 0.19730 0.20219 0.21232 0.21569 0.21764 0.22357 0.22715 0.23391 0.24027 0.24639 0.24896 0.26132 0.26575 0.26964 0.27270 0.27775 0.28129 0.28501 0.29108 0.29366 0.29475 0.30769 0.31939 0.32148 0.32366 0.33494 0.33876 0.34103 0.34505 0.34825 0.35434 0.35675 0.35800 0.36227 0.36771 0.37000 0.37274 0.37823 0.38086 0.38310 0.38831 0.39100 0.39353 0.40006 0.40684 0.40977 0.41481 0.41924 0.42172 0.43022 0.43331 0.43504 0.44704 0.45256 0.45699 0.46381 0.46410 0.47594 0.48015 0.48430 0.49413 0.49995 0.50727 0.51284 0.51386 0.52419 0.53951 0.54652 0.56236 0.57224 0.57663 0.58922 0.60426 0.61227 0.62235 0.62612 0.63015 0.63512 0.64726 0.64741 0.65536 0.66399 0.66730 0.68179 0.69639 0.71354 0.72435 0.73176 0.73965 0.75129 0.76865 0.78540 0.80344 0.83766 0.84876 0.85708 0.86686 0.87658 0.88930 0.90566 0.90728 0.92121 0.92860 0.93134 0.93261 0.94192 0.94508 0.95977 0.96473 0.97603 0.98247 0.99595 1.00303 1.01961 1.02976 1.04389 1.05383 1.05961 1.06455 1.07073 1.09007 1.09284 1.10193 1.10955 1.12159 1.12537 1.13522 1.16375 1.16855 1.17545 1.18232 1.19773 1.23267 1.25005 1.25739 1.29305 1.31287 1.32023 1.33629 1.37290 1.42550 1.47493 1.49308 1.51377 1.53762 1.55424 1.72187 1.76127 22.29033 22.32139 22.37610 22.45632 22.53366 22.53549 22.54053 22.55211 22.56402 22.57378 22.62149 22.62493 22.62822 22.65924 22.67193 22.68178 22.68901 22.71566 22.76461 22.78507 31.48131 31.50253 31.52266 31.53104 41.56430 41.59104 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 O O N N N N 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 -0.273481 -0.264302 -0.143147 -0.265309 -0.412192 -0.623078 0.347973 0.028917 0.107388 -0.162059 -0.630936 0.450983 0.134781 -0.755607 -0.638052 0.460174 -0.358539 -0.387198 -0.405441 -0.402206 -0.214522 -0.211487 -0.250894 -0.222972 -0.231337 -0.249511 0.243990 0.216822 0.236613 0.347583 0.217945 0.257187 0.281724 0.268681 0.240324 0.248722 0.281807 0.261685 0.263287 0.321967 0.266428 0.230894 0.229055 0.228165 0.230756 0.247593 0.222783 0.228041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C C C C C C C C C C C C C -0.273481 -0.264302 -0.143147 -0.265309 -0.064608 -0.037824 0.347973 0.028917 0.107388 0.081930 -0.177501 0.450983 0.134781 0.001249 0.119676 0.460174 -0.076732 -0.125513 -0.139013 -0.171312 0.014533 0.016678 -0.020138 0.024621 -0.008554 -0.021470 0.00000 -9.77988156e-01 -6.32479215e-01 3.62271514e-01 3.29507068e+02 -2.76902586e+01 2.79043344e+02 2.84737924e+00 -1.49743554e+00 1.60966893e+02 -8.3581 -4.5916 -2.8127 -0.0005 0.0004 0.0005 9.3921 24.8503 36.9352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4129 24.7556 36.9007 41.1382 49.1803 60.8474 75.3556 83.6952 94.2781 116.4819 123.9670 145.7718 151.9153 158.8655 180.6560 210.0253 240.5384 258.6675 274.6404 279.3025 283.9869 302.1323 322.1476 340.6992 348.7910 371.0715 389.8442 404.6092 408.2908 409.8334 438.6588 496.0986 501.9347 546.4814 572.5959 574.2885 594.8551 614.7186 615.8700 617.2931 631.1701 642.5027 658.9081 677.1350 697.1513 705.9082 715.1478 725.6776 756.5025 764.7309 813.4670 819.0307 842.2775 853.8722 873.9566 908.7327 916.3649 918.3546 943.1609 967.0545 971.0731 975.5448 985.9687 989.6210 991.0592 995.2530 1011.8135 1025.9875 1032.1212 1041.6161 1052.8145 1078.4403 1079.7947 1096.1648 1123.7359 1134.4304 1141.0180 1149.0557 1172.0957 1172.3475 1173.0697 1184.8450 1189.1899 1193.1920 1213.5821 1222.3270 1278.0029 1300.7569 1307.5389 1317.4635 1326.5874 1334.1664 1363.3078 1380.3662 1383.1282 1387.9964 1405.2028 1431.6657 1439.3872 1443.5983 1449.5234 1462.7391 1467.4525 1470.5588 1481.0665 1485.1817 1493.8284 1504.4833 1574.8596 1589.1299 1589.8538 1605.6534 1611.1767 1623.1166 1637.2263 1641.8065 2944.8267 2980.2257 2990.2472 2993.5864 3055.2935 3080.6126 3088.8176 3099.0948 3110.2160 3128.8511 3129.4766 3130.1680 3139.5076 3142.4307 3150.8964 3152.7520 3166.2604 3171.4414 3189.7571 3463.9594 3467.3480 3618.1385 4.5549 4.8023 6.0738 5.0300 4.2425 4.5031 5.1311 4.8542 4.2878 1.7062 1.9803 3.3145 3.1335 4.2249 1.1468 5.0337 3.8114 3.6261 3.0958 4.7798 1.6467 3.2186 4.0214 2.4003 2.2652 5.4603 5.0287 2.9176 3.2039 4.9400 5.0490 3.1013 3.3453 1.4568 4.6306 5.0760 4.8228 6.1150 4.4749 5.4319 1.7446 4.3246 3.2639 5.1431 2.2271 1.9139 6.0765 3.0023 1.8434 1.7672 4.9150 4.4349 1.2537 1.2538 3.3340 1.8081 1.6383 1.8791 2.3102 3.7222 1.3670 1.4012 4.4008 4.7394 1.4286 1.4240 3.4639 2.1487 1.9405 1.5422 2.4025 1.8492 1.6344 1.9813 1.9444 1.5315 2.0757 1.2393 1.3201 1.0986 1.5174 1.1635 1.1254 3.1746 2.6362 2.9299 1.3264 3.2947 1.2570 1.6082 1.2474 3.1143 1.6748 4.5354 4.9432 3.1863 1.4896 1.1595 2.1658 1.9183 1.2552 1.1124 1.0761 1.1141 2.2814 2.4296 1.2162 1.8622 1.9074 5.8690 6.5101 6.8583 6.1256 8.1983 2.5243 3.8449 1.0842 1.0414 1.0608 1.0365 1.1025 1.0970 1.0928 1.1003 1.0875 1.0929 1.0934 1.0882 1.0891 1.0900 1.0965 1.0943 1.0995 1.1002 1.0961 1.0703 1.0529 1.0976 0.0002 0.0017 0.0049 0.0050 0.0060 0.0098 0.0172 0.0200 0.0225 0.0136 0.0179 0.0415 0.0426 0.0628 0.0221 0.1308 0.1299 0.1429 0.1376 0.2197 0.0782 0.1731 0.2459 0.1642 0.1624 0.4430 0.4503 0.2814 0.3147 0.4889 0.5724 0.4497 0.4966 0.2563 0.8945 0.9864 1.0055 1.3614 1.0000 1.2195 0.4095 1.0518 0.8349 1.3894 0.6378 0.5619 1.8310 0.9315 0.6216 0.6089 1.9163 1.7528 0.5240 0.5386 1.5004 0.8797 0.8106 0.9338 1.2108 2.0509 0.7595 0.7857 2.5206 2.7347 0.8267 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