Gaussian 09 GINC-KIMIK2070 CBGUSER 000060395 EM64L-G09RevD.01 4-Jun-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 478.02959999999973 0 1 AuxInfo=1/0/N:16,27,25,26,23,24,9,14,15,19,20,10,18,22,11,17,21,13,12,2,1,8,7,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.1,26.1/rA:44BrBrOO1O1NN2NCC3C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s7;;s4s6s11;s7s11;s3s9;s11;s10;s1s13;s2s15;s17s18;s8;s3s5s20;s8;s22;s22;s23;s24;s25s26;s9;s9;s14;s14;s15;s16;s16;s16;s19;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27824.inp" -scrdir="/scratch/" chk=000060395.chk nprocshared=4 mem=3GB #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 000060395 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 79 79 16 16 16 14 14 14 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 13 14 14 15 15 16 16 16 17 18 19 20 20 20 22 22 23 23 24 24 25 25 26 26 27 17 18 14 21 12 21 9 10 12 10 13 20 22 39 14 28 29 16 12 13 15 17 30 31 18 32 33 34 35 19 19 36 21 37 38 23 24 25 40 26 41 27 42 27 43 44 1.9014 1.8903 1.4215 1.3708 1.228 1.2236 1.4623 1.3934 1.4031 1.2965 1.4008 1.4419 1.3868 1.0143 1.5204 1.0966 1.0926 1.5103 1.4784 1.3971 1.3995 1.3996 1.096 1.0946 1.394 1.0872 1.0906 1.0937 1.0948 1.3958 1.3931 1.0879 1.5064 1.0955 1.0955 1.4069 1.4068 1.395 1.0868 1.3949 1.0877 1.3946 1.0862 1.3949 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 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 14 9 9 10 10 20 20 22 6 6 6 14 14 28 6 6 7 12 12 13 4 4 6 7 7 11 3 3 3 9 9 30 11 11 18 10 10 10 33 33 34 1 1 13 2 2 15 17 17 18 8 8 8 21 21 37 3 3 5 8 8 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 3 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 10 12 12 13 22 39 39 14 28 29 28 29 29 7 16 16 13 15 15 6 11 11 11 17 17 9 30 31 30 31 31 18 32 32 33 34 35 34 35 35 13 19 19 15 19 19 18 36 36 21 37 38 37 38 38 5 20 20 23 24 24 25 40 40 26 41 41 27 42 42 27 43 43 26 44 44 115.8866 120.8632 117.821 121.3158 118.4001 123.7735 118.8362 117.3902 110.6773 108.4068 111.1793 109.134 110.3636 106.9675 124.2088 118.1473 117.6439 118.6729 120.5493 120.7778 125.5479 119.2167 115.2354 122.167 118.9579 118.8751 108.7429 109.373 109.0499 109.3225 111.3756 108.9524 119.706 120.473 119.821 111.5763 109.7638 109.9365 109.6533 107.931 107.8914 121.5594 117.8565 120.5841 119.9811 119.9974 120.0214 120.0356 120.1259 119.8386 109.7146 110.4665 110.4496 107.7845 107.8635 110.4843 125.4594 109.1628 125.3779 120.8226 120.8413 118.3361 120.8296 121.5811 117.5894 120.8318 120.1311 119.0372 119.9977 120.0279 119.9745 119.9969 120.013 119.9901 120.008 119.9969 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 14 14 10 10 10 12 12 12 9 9 12 12 9 9 10 10 13 13 10 10 22 22 22 39 39 39 20 20 39 39 6 6 6 28 28 28 29 29 29 6 6 6 7 7 7 13 13 15 15 12 12 15 15 12 12 13 13 7 7 11 11 11 11 32 32 1 1 13 13 2 2 15 15 8 8 37 37 38 38 8 8 24 24 8 8 23 23 22 22 40 40 22 22 41 41 23 23 42 42 24 24 43 43 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 14 14 14 21 21 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 13 13 20 20 20 20 20 20 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 30 31 5 20 14 28 29 14 28 29 7 16 7 16 4 11 4 11 6 16 11 17 21 37 38 21 37 38 23 24 23 24 3 30 31 3 30 31 3 30 31 33 34 35 33 34 35 4 6 4 6 7 17 7 17 18 32 18 32 1 19 1 19 2 19 2 19 18 36 18 36 17 36 17 36 3 5 3 5 3 5 25 40 25 40 26 41 26 41 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44 -179.9991 -60.6784 58.3759 -0.0122 179.9946 -90.0758 150.2652 32.9564 89.9988 -29.6602 -146.969 179.9898 0.0352 -0.0874 179.958 -0.0236 179.9712 -179.9486 0.0461 0.0637 -179.9815 -0.0044 179.9827 -179.6461 -60.9571 61.5781 0.4596 119.1486 -118.3162 -0.0142 179.954 179.8815 -0.1503 -60.7297 179.918 59.465 58.4913 -60.8609 178.686 175.7665 56.4142 -64.0388 54.1808 -67.5815 173.8909 -125.7768 112.4609 -6.0667 -179.9966 0.0083 0.0028 -179.9923 -0.0303 179.9827 179.9703 -0.0168 -179.9903 -0.0001 0.0092 179.9994 0.0037 -179.984 179.9912 0.0035 -179.9779 0.0119 0.0318 -179.9784 -179.9708 0.0069 0.0174 179.9951 179.9647 -0.013 -0.0251 179.9972 179.8734 -0.1198 59.5411 -120.4521 -59.7671 120.2397 179.96 -0.0338 -0.009 179.9972 -179.964 0.02 0.005 179.989 0.0048 -179.9975 179.9989 -0.0034 0.0031 179.9921 -179.981 0.0079 0.0035 179.9992 -179.9942 0.0015 -0.0074 179.9969 -179.9964 0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 18915 NPrTT= 95854 LenC2= 15397 LenP2D= 46759. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 306 RedAO= T EigKep= 4.38D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00246 0.00291 0.00548 0.00853 0.00985 0.01155 0.01400 0.01511 0.01555 0.01663 0.01796 0.01981 0.02027 0.02041 0.02070 0.02081 0.02095 0.02125 0.02135 0.02152 0.02157 0.02158 0.02159 0.02161 0.02164 0.02175 0.02181 0.02278 0.02869 0.03130 0.04323 0.04622 0.05176 0.05313 0.05399 0.05735 0.06157 0.06603 0.06928 0.07171 0.09653 0.09726 0.11235 0.13067 0.13576 0.13823 0.15044 0.15463 0.15777 0.15951 0.15969 0.15996 0.16000 0.16001 0.16013 0.16031 0.16083 0.18115 0.18402 0.20827 0.21644 0.21760 0.21950 0.22151 0.22532 0.23008 0.23494 0.23585 0.23976 0.24617 0.24719 0.24952 0.24988 0.25045 0.25089 0.25131 0.25691 0.26658 0.27697 0.28972 0.31269 0.32556 0.33069 0.33364 0.33846 0.34144 0.34212 0.34312 0.34324 0.34475 0.34683 0.34774 0.35028 0.35067 0.35109 0.35180 0.35250 0.35270 0.35286 0.35680 0.36025 0.38606 0.39323 0.40494 0.40851 0.41766 0.41825 0.42126 0.42296 0.44957 0.45041 0.45289 0.45694 0.45937 0.46098 0.46197 0.46463 0.46581 0.47043 0.48123 0.50195 0.56205 0.65578 0.77754 0.92862 RFO step: Lambda=-1.30912230D-07. 1 2 3 0.00179811 0.00000158 0.00000000 0.00000282 0.00000272 0.00000272 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 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 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 3.67871 3.69508 2.80322 2.63910 2.39439 2.36485 2.80925 2.66522 2.71095 2.50616 2.63927 2.74099 2.63764 1.93089 2.90988 2.08267 2.08232 2.85586 2.78690 2.70818 2.67853 2.70170 2.08812 2.08050 2.64343 2.06588 2.08684 2.09086 2.07641 2.65226 2.68301 2.06481 2.86452 2.09734 2.10518 2.69637 2.69876 2.66767 2.06932 2.65927 2.07390 2.67022 2.07212 2.67811 2.07191 2.06890 2.01601 2.13065 2.02734 2.12513 2.07705 2.15278 2.02797 2.09349 1.97806 1.87227 1.90890 1.90525 1.90394 1.89362 2.15120 2.07529 2.05653 2.08204 2.07469 2.12642 2.11120 2.16914 2.00284 2.12787 2.10593 2.04937 1.93557 1.91154 1.81512 1.90455 1.96685 1.92857 2.06844 2.07429 2.14045 1.96752 1.94900 1.87464 1.88079 1.89971 1.89046 2.09313 2.07251 2.11754 2.09144 2.06889 2.12286 2.08172 2.09922 2.10225 1.91352 1.96167 1.96927 1.89736 1.85606 1.86152 2.15681 1.93119 2.19519 2.12589 2.08853 2.06874 2.09813 2.10162 2.08343 2.10344 2.08350 2.09625 2.11347 2.07765 2.09206 2.10950 2.08045 2.09324 2.07309 2.10572 2.10438 -1.38042 0.72261 2.78419 -0.14257 2.99725 -1.52559 2.65334 0.60286 1.60458 -0.49967 -2.55015 3.11128 -0.05058 -0.01826 3.10307 0.02245 -3.12209 -3.13052 0.00813 0.00799 -3.11355 0.01158 -3.13672 3.13330 -1.03760 1.06823 0.13548 2.24777 -1.92959 0.04498 -3.10410 3.03765 -0.11143 -1.07962 3.09640 0.94715 1.00585 -1.10132 3.03263 3.07235 0.96518 -1.18406 0.97167 -1.14872 3.06420 -2.18908 1.97371 -0.09656 -3.13445 0.01020 -0.00118 -3.13972 -0.02067 3.12742 3.12951 -0.00559 -3.12908 0.01296 0.00396 -3.13718 0.00874 -3.13220 -3.13927 0.00298 3.14143 0.00039 -0.00062 3.14152 -3.13982 0.00109 0.00113 -3.14115 3.13923 -0.00168 -0.00291 3.13937 2.97470 -0.16872 0.82400 -2.31941 -1.17442 1.96535 3.13026 -0.01583 -0.00393 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00005 -0.00006 0.00004 -0.00015 0.00007 0.00009 0.00004 -0.00011 -0.00008 -0.00014 -0.00004 -0.00016 0.00014 0.00003 -0.00005 -0.00011 -0.00023 -0.00029 0.00009 0.00021 -0.00016 0.00007 -0.00066 -0.00074 -0.00078 0.00014 0.00007 0.00003 0.00089 0.00110 0.00006 0.00027 -0.00039 -0.00020 -0.00011 -0.00044 -0.00026 -0.00017 -0.00026 -0.00008 0.00001 -0.00048 -0.00038 -0.00028 -0.00059 -0.00050 -0.00039 0.00015 0.00022 0.00003 0.00010 0.00000 -0.00023 0.00012 -0.00011 0.00019 0.00002 0.00006 -0.00010 -0.00006 -0.00013 0.00016 0.00009 -0.00005 -0.00001 0.00012 0.00016 -0.00011 -0.00008 -0.00004 -0.00002 0.00004 0.00001 0.00000 -0.00003 0.00052 0.00033 0.00045 0.00026 0.00060 0.00041 0.00014 0.00022 -0.00007 0.00001 -0.00019 -0.00008 0.00001 0.00012 0.00002 0.00003 -0.00006 -0.00005 0.00010 0.00001 -0.00001 -0.00010 0.00009 -0.00004 0.00007 -0.00006 -0.00015 -0.00002 -0.00006 0.00007 0.00004 0.00005 0.00004 0.00008 0.00006 -0.00011 -0.00007 0.00015 -0.00024 -0.00006 0.00005 0.00008 0.00014 0.00004 0.00017 0.00001 0.00000 -0.00005 0.00007 0.00008 -0.00004 -0.00003 0.00005 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00010 0.00003 -0.00004 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00047 -0.00007 0.00008 -0.00002 0.00006 -0.00005 -0.00011 -0.00017 -0.00019 -0.00014 0.00014 -0.00026 0.00022 0.00025 -0.00002 -0.00013 0.00014 -0.00003 0.00003 -0.00001 0.00005 -0.00013 0.00008 -0.00008 0.00006 0.00002 -0.00009 -0.00005 0.00009 0.00003 0.00005 -0.00002 -0.00002 -0.00008 0.00010 0.00017 -0.00017 0.00003 -0.00004 0.00003 -0.00003 -0.00004 0.00006 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00010 -0.00002 -0.00033 0.00052 -0.00021 0.00015 -0.00025 0.00010 -0.00001 -0.00003 0.00003 -0.00003 0.00008 -0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00051 -0.00056 -0.00057 0.00059 0.00114 0.00084 0.00138 0.00108 0.00031 0.00086 0.00056 -0.00036 -0.00072 0.00019 -0.00017 -0.00018 -0.00023 -0.00070 -0.00075 0.00028 0.00064 -0.00012 -0.00003 -0.00176 -0.00215 -0.00237 0.00088 0.00049 0.00027 0.00211 0.00209 -0.00062 -0.00064 0.00041 0.00051 0.00049 -0.00007 0.00003 0.00001 0.00020 0.00030 0.00028 -0.00004 0.00000 0.00012 -0.00039 -0.00034 -0.00022 0.00082 0.00087 0.00056 0.00061 -0.00048 -0.00056 -0.00021 -0.00030 0.00031 0.00012 0.00005 -0.00014 0.00030 0.00025 0.00038 0.00033 0.00011 0.00018 0.00031 0.00038 -0.00017 -0.00013 -0.00012 -0.00008 -0.00007 -0.00012 -0.00015 -0.00019 -0.00011 0.00045 0.00001 0.00057 0.00015 0.00071 0.00010 0.00040 0.00013 0.00042 -0.00009 -0.00013 -0.00011 -0.00015 -0.00007 0.00000 -0.00036 -0.00029 0.00004 0.00006 0.00008 0.00010 0.00000 -0.00008 -0.00008 -0.00016 0.00002 0.00010 0.00000 0.00008 3.67876 3.69513 2.80327 2.63918 2.39446 2.36474 2.80918 2.66537 2.71071 2.50609 2.63932 2.74107 2.63777 1.93093 2.91005 2.08269 2.08232 2.85581 2.78697 2.70826 2.67849 2.70167 2.08816 2.08048 2.64346 2.06589 2.08684 2.09089 2.07642 2.65228 2.68299 2.06482 2.86462 2.09737 2.10514 2.69634 2.69876 2.66770 2.06933 2.65927 2.07391 2.67021 2.07213 2.67814 2.07192 2.06891 2.01648 2.13058 2.02743 2.12511 2.07711 2.15273 2.02786 2.09332 1.97787 1.87213 1.90904 1.90499 1.90416 1.89387 2.15118 2.07516 2.05667 2.08201 2.07472 2.12641 2.11125 2.16901 2.00292 2.12779 2.10599 2.04939 1.93548 1.91149 1.81521 1.90458 1.96690 1.92854 2.06842 2.07421 2.14056 1.96769 1.94883 1.87467 1.88075 1.89974 1.89043 2.09309 2.07258 2.11752 2.09143 2.06886 2.12289 2.08172 2.09920 2.10227 1.91347 1.96177 1.96924 1.89703 1.85658 1.86131 2.15696 1.93094 2.19529 2.12589 2.08851 2.06877 2.09810 2.10170 2.08338 2.10344 2.08348 2.09627 2.11348 2.07763 2.09207 2.10948 2.08045 2.09326 2.07309 2.10570 2.10440 -1.38093 0.72204 2.78362 -0.14198 2.99840 -1.52475 2.65472 0.60395 1.60490 -0.49882 -2.54959 3.11092 -0.05130 -0.01807 3.10290 0.02228 -3.12232 -3.13122 0.00738 0.00826 -3.11291 0.01146 -3.13676 3.13153 -1.03975 1.06585 0.13636 2.24826 -1.92932 0.04709 -3.10201 3.03703 -0.11207 -1.07921 3.09691 0.94764 1.00578 -1.10129 3.03263 3.07255 0.96548 -1.18378 0.97163 -1.14872 3.06432 -2.18947 1.97337 -0.09678 -3.13363 0.01108 -0.00062 -3.13910 -0.02115 3.12686 3.12929 -0.00588 -3.12877 0.01308 0.00401 -3.13733 0.00904 -3.13195 -3.13889 0.00331 3.14154 0.00057 -0.00032 -3.14128 -3.13999 0.00096 0.00101 -3.14122 3.13915 -0.00180 -0.00305 3.13918 2.97458 -0.16826 0.82401 -2.31884 -1.17428 1.96606 3.13036 -0.01543 -0.00380 3.13359 -3.13249 0.00801 0.00184 -3.14085 0.00260 3.14137 -3.13483 0.00394 0.00138 -3.14074 -3.13911 0.00196 0.00064 3.14033 -3.13811 0.00159 -0.00263 3.14086 3.13949 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000017 0.007918 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.054564e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 13 14 14 15 15 16 16 16 17 18 19 20 20 20 22 22 23 23 24 24 25 25 26 26 27 17 18 14 21 12 21 9 10 12 10 13 20 22 39 14 28 29 16 12 13 15 17 30 31 18 32 33 34 35 19 19 36 21 37 38 23 24 25 40 26 41 27 42 27 43 44 1.9467 1.9554 1.4834 1.3966 1.2671 1.2514 1.4866 1.4104 1.4346 1.3262 1.3966 1.4505 1.3958 1.0218 1.5398 1.1021 1.1019 1.5113 1.4748 1.4331 1.4174 1.4297 1.105 1.101 1.3988 1.0932 1.1043 1.1064 1.0988 1.4035 1.4198 1.0926 1.5158 1.1099 1.114 1.4269 1.4281 1.4117 1.095 1.4072 1.0975 1.413 1.0965 1.4172 1.0964 1.0948 -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 = 0.0|-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 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 14 9 9 10 10 20 20 22 6 6 6 14 14 28 6 6 7 12 12 13 4 4 6 7 7 11 3 3 3 9 9 30 11 11 18 10 10 10 33 33 34 1 1 13 2 2 15 17 17 18 8 8 8 21 21 37 3 3 5 8 8 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 3 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 21 10 12 12 13 22 39 39 14 28 29 28 29 29 7 16 16 13 15 15 6 11 11 11 17 17 9 30 31 30 31 31 18 32 32 33 34 35 34 35 35 13 19 19 15 19 19 18 36 36 21 37 38 37 38 38 5 20 20 23 24 24 25 40 40 26 41 41 27 42 42 27 43 43 26 44 44 115.5089 122.0773 116.1582 121.7611 119.0061 123.3452 116.1941 119.948 113.3346 107.273 109.3719 109.1627 109.0878 108.4966 123.2546 118.9053 117.8304 119.2924 118.871 121.8349 120.9626 124.2827 114.7544 121.9179 120.6607 117.4203 110.9001 109.5232 103.9986 109.123 112.6923 110.4987 118.5131 118.8478 122.639 112.7304 111.6694 107.4089 107.7611 108.8453 108.3154 119.9275 118.7462 121.3263 119.8306 118.5384 121.631 119.2736 120.2763 120.4501 109.6367 112.3953 112.8306 108.7108 106.3443 106.6575 123.5759 110.6489 125.7751 121.8047 119.6641 118.5299 120.214 120.4138 119.3717 120.5183 119.3756 120.1061 121.093 119.0407 119.8661 120.8653 119.201 119.9337 118.7791 120.649 120.5719 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 21 14 14 10 10 10 12 12 12 9 9 12 12 9 9 10 10 13 13 10 10 22 22 22 39 39 39 20 20 39 39 6 6 6 28 28 28 29 29 29 6 6 6 7 7 7 13 13 15 15 12 12 15 15 12 12 13 13 7 7 11 11 11 11 32 32 1 1 13 13 2 2 15 15 8 8 37 37 38 38 8 8 24 24 8 8 23 23 22 22 40 40 22 22 41 41 23 23 42 42 24 24 43 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 14 14 14 21 21 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 13 13 20 20 20 20 20 20 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 30 31 5 20 14 28 29 14 28 29 7 16 7 16 4 11 4 11 6 16 11 17 21 37 38 21 37 38 23 24 23 24 3 30 31 3 30 31 3 30 31 33 34 35 33 34 35 4 6 4 6 7 17 7 17 18 32 18 32 1 19 1 19 2 19 2 19 18 36 18 36 17 36 17 36 3 5 3 5 3 5 25 40 25 40 26 41 26 41 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 -79.0924 41.4023 159.5221 -8.1687 171.7299 -87.4098 152.0253 34.5414 91.9358 -28.6291 -146.113 178.2632 -2.8978 -1.0461 177.793 1.2864 -178.8823 -179.3657 0.4656 0.4576 -178.3932 0.6635 -179.7209 179.5247 -59.4501 61.2048 7.7624 128.7875 -110.5576 2.5771 -177.8517 174.0442 -6.3846 -61.8576 177.4104 54.2679 57.6311 -63.1009 173.7566 176.0328 55.3009 -67.8416 55.6725 -65.8169 175.5656 -125.4253 113.0853 -5.5323 -179.5906 0.5845 -0.0677 -179.8926 -1.1844 179.1881 179.3074 -0.3201 -179.2832 0.7425 0.227 -179.7474 0.5006 -179.4619 -179.867 0.1705 179.9909 0.0226 -0.0357 -180.0041 -179.8982 0.0626 0.0648 -179.9744 179.8646 -0.0962 -0.1667 179.8726 170.4375 -9.6667 47.2117 -132.8924 -67.2896 112.6063 179.3508 -0.9071 -0.2251 179.517 -179.4735 0.4662 0.1117 -179.9486 0.1531 179.9872 -179.5917 0.2424 0.0773 -179.9542 -179.862 0.1066 0.0369 179.9327 -179.7959 0.0999 -0.1521 179.952 179.8795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 478.02959999999973 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4.548166 6.141173 1.098788 4.771538 6.701627 6.136818 7.724575 6.728813 10.190349 10.354172 11.420411 11.678506 12.623305 12.757567 4.993093 3.643810 5.263373 3.979296 6.889700 1.791851 1.787632 0.000000 2.989665 3.009419 7.993013 6.184526 9.577902 6.135734 4.623796 9.664198 7.599197 5.784981 3.912926 5.387574 3.458943 8.306020 3.446479 7.055378 2.170272 2.186794 1.092649 8.531167 8.699800 10.072647 9.498221 11.303705 10.252222 11.930213 11.457357 7.862191 8.164942 9.379692 8.228434 4.367317 7.774381 7.660388 6.916604 0.000000 9.100021 7.800231 2.556690 4.116150 3.219745 5.156371 6.827855 2.135960 4.899153 6.213499 5.578272 4.730145 6.549897 4.014575 5.797163 7.035824 7.556798 6.908598 7.722939 1.109864 2.146846 2.858102 2.935104 4.206616 4.286744 5.232337 5.281679 4.783818 5.913031 4.366532 4.448846 5.352956 6.596301 7.600984 7.845299 8.655951 0.000000 8.288341 6.421379 2.676321 2.655812 3.092949 4.332929 6.060417 2.144483 4.307968 5.540974 4.348815 3.522517 5.555275 4.002497 4.378842 6.616590 6.550232 5.588225 6.575401 1.114014 2.118774 2.877961 2.996986 4.203027 4.343267 5.240403 5.314753 3.949394 5.393858 4.529119 4.655617 3.766164 6.445802 7.075246 7.459498 7.542358 1.783719 0.000000 10.822276 8.938556 3.844977 4.503988 2.307836 6.031930 8.221921 1.021783 5.310207 7.375816 6.757512 5.583979 7.963299 4.817448 6.902115 8.112718 9.117083 8.202507 9.231876 2.110996 2.469287 2.101470 3.384389 2.639337 4.559206 4.039294 4.836910 4.649968 6.161593 4.672448 5.714344 6.164727 7.758864 8.307537 9.117922 10.235715 2.911176 2.828830 0.000000 9.799158 7.054514 4.698286 5.007691 5.036805 6.666393 8.058044 2.727618 6.721236 7.732231 6.245227 5.780780 7.387629 6.165129 5.896300 8.825296 8.094023 6.776500 7.835312 2.621512 4.127777 2.194767 1.095037 3.453835 2.169861 3.919416 3.443593 6.420186 7.804914 6.607064 6.635455 5.210882 8.574667 9.406801 9.567090 8.617413 2.393356 2.486484 3.740777 0.000000 12.855368 10.084741 6.208756 6.523316 4.679169 8.335818 10.451961 2.669620 7.691914 9.697620 8.719928 7.700120 10.026184 7.243794 8.569194 10.511814 11.054253 9.759379 10.945974 4.119067 4.868641 2.186687 3.448992 1.097463 3.917032 2.175782 3.449504 6.947020 8.531691 7.055496 8.117211 7.662739 10.183661 10.690620 11.509445 11.872221 4.663542 4.639005 2.428711 4.364602 0.000000 11.652514 7.982835 7.174568 7.200817 7.275886 9.036908 10.279385 4.629881 9.151387 10.082975 8.285773 8.018342 9.446302 8.639227 7.634146 11.245168 9.936673 8.263275 9.410296 4.998184 6.511979 3.448144 2.167485 3.916065 1.096520 3.433089 2.177637 8.770032 10.237380 9.035276 9.108257 6.857839 11.031679 11.832296 11.949529 10.020773 4.782098 4.852846 5.514636 2.481048 5.013527 0.000000 14.311302 10.741696 8.247783 8.326377 7.043952 10.331353 12.244095 4.604517 9.891217 11.658789 10.276055 9.494633 11.622042 9.445447 9.838925 12.614381 12.459669 10.835064 12.113999 5.926690 7.012156 3.449533 3.920906 2.165147 3.432768 1.096407 2.182032 9.168532 10.807756 9.377297 10.243249 8.858304 12.327496 12.880054 13.555756 12.916115 6.238900 6.236277 4.737129 5.015814 2.492636 4.344639 0.000000 13.808902 9.834483 8.656523 8.626758 8.097289 10.648400 12.195868 5.349881 10.521292 11.847201 10.118837 9.650993 11.400457 10.041498 9.468255 12.953409 12.002003 10.214129 11.471158 6.280755 7.676038 3.954344 3.452028 3.448646 2.184601 2.187550 1.094815 9.946292 11.551988 10.217940 10.677816 8.544074 12.713706 13.397105 13.771124 12.125230 6.307082 6.341988 5.915319 4.345677 4.353386 2.517184 2.521156 0.000000 0.1554293 0.0644521 0.0477954 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= 292 292 292 292 292 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18915 NPrTT= 95854 LenC2= 15457 LenP2D= 47050. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 306 RedAO= T EigKep= 4.96D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 292 292 292 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1148.96603310557 -1148.78988019787 0.176152907699 -1149.29062680128 -0.500746603409 -1149.30815996093 -0.017533159653 -1149.45573824478 -0.147578283851 -1149.46321033291 -0.007472088127 -1149.46463986829 -0.001429535383 -1149.46490734533 -0.000267477033 -1149.46495235509 -0.000045009767 -1149.46495450727 -0.000002152176 -1149.46495480958 -0.000000302309 -1149.46495487826 -0.000000068680 -1149.46495488230 -0.000000004040 -1149.46495488259 -0.000000000293 -1149.46495488268 -0.000000000089 -1149.46495488264 0.000000000041 -1149.46495488 16 1.127894255241e+03 -7.135884781865e+03 2.625100597476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303218 IEndB= 303218 NGot= 402653184 MDV= 402460549 LenX= 402460549 LenY= 402366472 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. -8.51511094e-01 -1.66834755e+00 -2.65470003e-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 35 35 8 8 8 7 7 7 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 -0.010760474 -0.003976222 0.012794987 0.002944084 0.022307720 -0.007213101 0.004822844 0.020310531 -0.006627027 0.034038175 -0.007271460 -0.043114791 0.009825380 -0.034460772 0.020353146 -0.003916548 -0.007451258 -0.004569994 -0.010962599 0.018837092 0.009623339 0.007427354 -0.004666241 0.005704766 0.008443693 0.001016981 -0.006909797 0.000089009 -0.023209606 0.007709629 0.004262514 -0.005295542 -0.003415269 -0.022462185 0.025725984 0.021911709 -0.011301306 -0.017586076 0.015462422 -0.014612617 -0.025177326 -0.001197995 0.008001098 0.006813190 -0.010062132 -0.002287207 0.004440189 -0.000383374 -0.002608744 0.015459351 0.000213540 0.005062772 -0.015323706 -0.003020713 -0.011045221 0.006789617 0.011264871 0.011293923 -0.004022984 0.006853479 0.002288579 0.030899707 -0.013149590 -0.009569752 -0.002131892 -0.003487262 -0.009746275 0.008591213 -0.008488430 0.007352836 -0.008744975 0.007444659 -0.001108792 0.003092832 -0.001948338 0.002657278 -0.004654781 0.003370684 0.011886389 0.015276251 -0.001471689 0.001513151 0.003972634 -0.004137162 -0.002794479 -0.003529556 0.002563415 0.002594516 -0.007703420 -0.000179548 -0.000769475 -0.004271735 0.006904892 0.003574710 -0.003406537 -0.003547443 0.006255657 -0.006710264 0.001114149 -0.002673704 -0.007847026 -0.004022013 -0.001803140 0.004241713 0.000991087 -0.002363265 0.002156606 0.002290668 -0.007334664 0.008755245 -0.003195179 -0.004822082 0.005886070 -0.009145148 -0.003455145 -0.007247331 0.001818595 -0.005984817 -0.001895243 -0.001970567 0.000034390 -0.006501730 0.003011924 -0.002027205 0.005174515 -0.003318816 0.005533560 -0.001539436 0.003290175 0.004507781 0.004877675 -0.000116759 0.043114791 0.010720237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.49075374435 -1149.49079879218 -0.000045047829 -1149.49079797870 0.000000813478 -1149.49079908916 -0.000001110453 -1149.49079918260 -0.000000093437 -1149.49079920875 -0.000000026152 -1149.49079920990 -0.000000001154 -1149.49079921004 -0.000000000139 -1149.49079921009 -0.000000000055 -1149.49079921 9 1.126330679682e+03 -7.136954419246e+03 2.626694782793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303218 IEndB= 303218 NGot= 402653184 MDV= 402460549 LenX= 402460549 LenY= 402366472 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.18388 0.12028 0.43105 1.37984 -0.75662 -1.35591 1.91407 -0.53101 1.66536 -0.21189 -0.00849 0.13721 2.17990 -0.74388 -0.42515 0.52670 -0.13103 0.07606 -2.44669 0.27303 -0.17333 0.02521 -0.09495 -0.01756 -0.00749 0.00073 -0.00300 -0.06816 -0.01805 0.00024 -0.00197 -0.00047 0.00102 -0.14557 -0.00733 0.02149 -0.00946 0.00702 -0.03284 0.00473 -0.00067 0.00051 -0.01432 -0.00121 -0.04893 -0.00117 0.00299 -0.04691 -0.00742 -0.00120 -0.00005 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.21478 0.79231 0.98306 1.38630 1.28329 0.22834 0.51600 0.48257 0.01280 0.03123 0.01825 1.21529 0.78934 1.33594 0.98117 1.33883 0.50135 0.21447 0.52808 0.02270 0.01096 0.01844 1.13240 0.85926 0.95092 0.90239 1.04910 1.16118 1.20752 0.22830 0.34980 0.40163 1.13250 0.85917 0.96872 0.87732 1.03636 1.30413 1.04052 0.23709 0.44877 0.36128 1.13253 0.85916 0.97506 0.86192 1.20964 1.12238 1.04690 0.41558 0.31268 0.31025 1.15927 0.83092 0.82844 0.73493 0.99305 0.97525 1.09672 0.09985 0.11284 0.36717 1.15971 0.83028 0.88579 0.74676 1.10528 0.91428 0.92547 0.27206 -0.10684 0.29036 1.15901 0.83130 0.80786 0.73161 0.97606 1.03789 1.12639 0.16136 0.24994 0.35439 1.17427 0.81419 0.73433 0.65370 0.88904 0.83354 0.93128 0.12134 0.12726 0.13792 1.17447 0.81419 0.78236 0.28981 0.81090 0.93753 0.77553 0.12173 -0.03744 0.17163 1.17429 0.81380 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0.84645 0.15048 0.08106 0.22979 1.17433 0.81417 0.74554 0.53431 0.87994 0.90429 0.84642 0.10022 0.20090 0.22346 1.17443 0.81412 0.75476 0.53159 0.88743 0.89323 0.81811 0.00918 0.14929 0.19352 1.17443 0.81416 0.75742 0.51048 0.90138 0.87950 0.81765 0.14058 0.01603 0.18299 1.17437 0.81423 0.74972 0.52306 0.89476 0.89237 0.82966 0.11430 0.12640 0.15579 0.50255 0.18995 0.51237 0.24699 0.50675 0.24290 0.51499 0.24824 0.50472 0.20185 0.50859 0.25804 0.50488 0.25330 0.50428 0.20710 0.50806 0.21498 0.50585 0.24983 0.50105 0.22037 0.48838 0.18594 0.51885 0.24814 0.51545 0.26724 0.51697 0.26607 0.51674 0.26504 0.51624 0.26042 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 Br Br O O O N N N 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 0.051087 0.043429 -0.242527 -0.265868 -0.246088 -0.198428 -0.023151 -0.435825 -0.416877 0.159278 0.166953 0.197889 0.222671 -0.305223 -0.271736 -0.775555 -0.381084 -0.250971 -0.140942 -0.463725 0.258029 0.468619 -0.358275 -0.423566 -0.225673 -0.194639 -0.274652 0.307501 0.240637 0.250351 0.236764 0.293431 0.233369 0.241818 0.288611 0.276960 0.244316 0.278588 0.325683 0.233009 0.217304 0.216964 0.218214 0.223332 0.00000 -1.20281806e+00 -1.65146961e+00 3.25185871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0573 -4.1976 0.8265 5.2583 -190.4852 -156.5969 -179.3965 10.3891 -0.0778 1.1563 -14.9923 18.8960 -3.9036 10.3891 -0.0778 1.1563 228.0167 -209.4354 31.2827 10.2638 -62.8772 -32.4601 66.8190 -61.3294 28.3735 5.3647 -16567.8427 -5699.4542 -776.3048 371.8121 -255.3440 544.9942 179.6804 118.4499 207.8933 -3493.5134 -2921.9729 -1132.2589 147.0569 79.8041 120.2911 0 -1149.4907992 7.947E-9 2.466E-5 -11.1464355,14.0486794,-2.9022439,7.7240236,-0.0578647,0.8596606 C01 [X(C19H17Br2N3O3)] -1.2028181 -1.6514696 0.3251859 @ -0.000005344 -0.000005488 0.000007139 0.000001506 0.000010029 -0.000005534 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0.000001427 0.000008727 -0.000014416 0.000009731 0.000000156 -0.000009365 -0.000002896 0.000008580 -0.000011514 0.000002880 -0.000003228 -0.000008350 0.000000358 -0.000000383 -0.000000936 -0.000008590 -0.000005396 0.000002071 -0.000002339 -0.000002076 0.000003659 -0.000000604 -0.000025841 -0.000002633 0.000016773 0.000028643 0.000015631 0.000031480 0.000004168 -0.000005043 -0.000009105 0.000002961 0.000001833 0.000013873 -0.000000812 -0.000007750 0.000002112 -0.000001365 0.000001581 -0.000000029 0.000002407 -0.000002360 -0.000003480 0.000001015 0.000004699 -0.000003465 478.02959999999973 AuxInfo=1/0/N:16,27,25,26,23,24,9,14,15,19,20,10,18,22,11,17,21,13,12,2,1,8,7,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.1,26.1/rA:44BrBrOO1O1NN2NCC3C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s7;;s4s6s11;s7s11;s3s9;s11;s10;s1s13;s2s15;s17s18;s8;s3s5s20;s8;s22;s22;s23;s24;s25s26;s9;s9;s14;s14;s15;s16;s16;s16;s19;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000060395 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H17Br2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 478.02959999999973 0 1 AuxInfo=1/0/N:16,27,25,26,23,24,9,14,15,19,20,10,18,22,11,17,21,13,12,2,1,8,7,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.1,26.1/rA:44BrBrOO1O1NN2NCC3C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s7;;s4s6s11;s7s11;s3s9;s11;s10;s1s13;s2s15;s17s18;s8;s3s5s20;s8;s22;s22;s23;s24;s25s26;s9;s9;s14;s14;s15;s16;s16;s16;s19;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3293.inp" -scrdir="/scratch/" chk=000060395-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 000060395 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 79 79 16 16 16 14 14 14 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000056 0.085267 0.026008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.417787e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2234.4381788587 306 706 306 95 95 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 44 44 44 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 0 478.02959999999973 AuxInfo=1/0/N:16,27,25,26,23,24,9,14,15,19,20,10,18,22,11,17,21,13,12,2,1,8,7,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.1,26.1/rA:44BrBrOO1O1NN2NCC3C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s7;;s4s6s11;s7s11;s3s9;s11;s10;s1s13;s2s15;s17s18;s8;s3s5s20;s8;s22;s22;s23;s24;s25s26;s9;s9;s14;s14;s15;s16;s16;s16;s19;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.780934 0.000000 7.728113 7.844526 0.000000 6.618671 5.579603 3.019164 0.000000 9.571061 8.922933 2.334419 3.587279 0.000000 5.457545 6.655309 3.010567 2.352395 4.321075 0.000000 3.150799 6.192770 4.953630 4.160788 6.658206 2.408176 0.000000 10.378229 8.319151 3.650184 4.317678 2.764406 5.928817 7.952324 0.000000 6.886557 7.879835 2.490244 2.753125 3.266678 1.486592 3.765250 5.418577 0.000000 4.469573 6.944189 4.036419 3.636824 5.600944 1.410373 1.326202 7.225946 2.534959 0.000000 4.257437 4.236159 4.389310 2.425994 5.763697 2.450449 2.474036 6.381340 3.804963 2.798018 0.000000 5.441377 5.400392 3.212788 1.267058 4.363697 1.434574 2.894934 5.351483 2.479577 2.485394 1.474762 0.000000 2.934384 4.796267 5.100262 3.691233 6.736320 2.777166 1.396643 7.591658 4.263507 2.346430 1.433108 2.509351 0.000000 7.571913 8.536600 1.483400 3.462734 2.748663 2.528736 4.543243 4.859797 1.539841 3.372168 4.612775 3.350721 5.057045 0.000000 4.786331 2.915711 5.194067 2.879415 6.362329 3.753486 3.772518 6.424162 4.968538 4.215201 1.417417 2.490502 2.491143 5.698766 0.000000 5.242941 8.430684 4.626364 4.868487 6.082884 2.516655 2.431887 8.072698 2.931744 1.511253 4.308835 3.853545 3.725612 3.559254 5.725868 0.000000 1.946690 4.230690 6.376356 4.869507 8.063505 4.206727 2.455827 8.659216 5.692983 3.657413 2.446396 3.800287 1.429676 6.436667 2.839893 4.886554 0.000000 4.228423 1.955353 6.426597 4.275644 7.734124 4.870506 4.237716 7.656311 6.202813 5.020394 2.420494 3.765356 2.841122 6.917482 1.398841 6.492954 2.436068 0.000000 2.896111 2.914075 6.953449 5.113006 8.504726 5.070956 3.742653 8.697879 6.524428 4.816224 2.820300 4.294981 2.469881 7.250714 2.460837 6.159175 1.403516 1.419787 0.000000 9.053367 7.525744 2.396073 3.380857 2.466127 4.737790 6.638219 1.450468 4.390638 5.953812 5.212052 4.215441 6.323424 3.763973 5.409177 6.831995 7.404910 6.636044 7.549514 0.000000 8.776781 8.087732 1.396552 3.064658 1.251427 3.861261 6.019823 2.424742 3.148105 5.099539 5.023887 3.752107 5.993137 2.436218 5.579257 5.754326 7.253439 6.897937 7.650846 1.515838 0.000000 11.110080 8.397598 4.878624 5.247954 4.152747 7.062757 8.931033 1.395778 6.705638 8.335783 7.145074 6.306551 8.408628 6.178268 6.936449 9.286311 9.334801 8.044021 9.185026 2.505544 3.763530 0.000000 10.744624 7.738213 5.262640 5.511493 5.121932 7.323552 8.893818 2.466445 7.227243 8.485039 7.014654 6.437020 8.234303 6.688938 6.634294 9.548024 8.988182 7.566955 8.703508 2.945570 4.432735 1.426860 0.000000 12.429986 9.438558 6.089257 6.347299 4.938748 8.237176 10.205809 2.441476 7.761843 9.560916 8.373729 7.489036 9.682492 7.281811 8.112504 10.473287 10.618798 9.221756 10.424430 3.797709 4.847547 1.428125 2.453973 0.000000 11.750937 8.235398 6.665565 6.753065 6.474077 8.649549 10.113590 3.747332 8.612624 9.789245 8.128784 7.681204 9.355646 8.098540 7.575718 10.899822 9.985014 8.365617 9.550528 4.356818 5.838002 2.460897 1.411671 2.819572 0.000000 13.295745 9.837368 7.328484 7.442797 6.328401 9.426749 11.273241 3.729605 9.059229 10.725199 9.315626 8.572546 10.640436 8.588191 8.887142 11.709582 11.461703 9.874777 11.127872 4.966614 6.154043 2.461892 2.824527 1.407223 2.435821 0.000000 12.997340 9.291351 7.592536 7.636058 7.004093 9.626705 11.247604 4.255091 9.453414 10.844427 9.221908 8.673697 10.508476 8.963915 8.661123 11.919662 11.187370 9.498637 10.741431 5.208942 6.587779 2.859530 2.459612 2.456618 1.413017 1.417196 0.000000 7.501603 7.759302 2.714450 2.315607 2.733910 2.097029 4.475285 4.871104 1.102101 3.365299 3.969637 2.524068 4.719270 2.167917 4.916557 3.924840 6.120444 6.244615 6.772464 4.056714 2.859009 6.144569 6.792816 7.087494 8.151240 8.393081 8.880352 0.000000 7.127417 8.682010 3.433060 3.724342 3.983960 2.123885 3.992542 6.373983 1.101917 2.688469 4.528691 3.336751 4.749087 2.166813 5.775148 2.553742 6.156379 6.937974 7.118182 5.417351 4.081054 7.696501 8.285658 8.688901 9.675669 10.017057 10.477122 1.788685 0.000000 8.616712 9.508079 2.125329 4.205148 2.450410 3.464657 5.542362 4.912008 2.169542 4.304217 5.625049 4.282955 6.107840 1.104984 6.672459 4.252771 7.504495 7.935852 8.315779 4.066502 2.593582 6.287132 6.989205 7.242533 8.394171 8.601726 9.127594 2.512797 2.460487 0.000000 7.197049 8.784920 2.050047 4.175777 3.753943 2.792032 4.284584 5.648848 2.211614 3.189416 4.814271 3.785324 4.978555 1.100953 5.992243 3.138201 6.287839 7.078857 7.222882 4.440534 3.283357 6.907501 7.271267 8.082495 8.662169 9.345802 9.619114 3.103155 2.592959 1.812489 0.000000 5.879353 3.061039 5.072211 2.547749 5.914886 4.094356 4.639882 5.689152 5.069003 4.850299 2.167823 2.677889 3.467751 5.742879 1.093216 6.340213 3.932770 2.191220 3.464707 4.847807 5.183553 6.101201 5.836644 7.201220 6.735766 7.936544 7.743558 4.800921 5.960937 6.623450 6.201410 0.000000 6.022732 9.018249 4.150557 5.083050 5.670564 2.829524 3.215039 7.731574 2.837954 2.189313 4.858229 4.212000 4.425475 2.987281 6.256968 1.104310 5.625395 7.108416 6.857674 6.493158 5.344961 8.981981 9.283277 10.165861 10.658301 11.426459 11.665777 3.922969 2.487541 3.581270 2.349041 6.780925 0.000000 5.895729 8.934737 5.112823 5.120937 6.187820 2.882621 3.134443 8.392681 3.001326 2.177831 4.811836 4.224590 4.346258 3.892307 6.201840 1.106437 5.520494 7.026450 6.754954 7.265086 6.072672 9.654140 10.045517 10.752518 11.411594 12.030481 12.347554 3.841478 2.279074 4.386258 3.693516 6.744186 1.785820 0.000000 4.713479 8.656896 5.529832 5.723900 7.132923 3.400587 2.464611 9.018463 4.007270 2.117748 4.755996 4.602144 3.860682 4.548166 6.141172 1.098788 4.771537 6.701627 6.136817 7.724575 6.728812 10.190349 10.354172 11.420411 11.678505 12.623304 12.757567 4.993092 3.643809 5.263373 3.979295 6.889699 1.791851 1.787631 0.000000 2.989665 3.009419 7.993013 6.184526 9.577903 6.135734 4.623795 9.664198 7.599197 5.784980 3.912925 5.387573 3.458943 8.306020 3.446479 7.055378 2.170272 2.186794 1.092649 8.531167 8.699800 10.072647 9.498221 11.303706 10.252222 11.930212 11.457357 7.862190 8.164942 9.379692 8.228434 4.367317 7.774381 7.660388 6.916603 0.000000 9.100021 7.800230 2.556690 4.116150 3.219746 5.156371 6.827854 2.135961 4.899153 6.213499 5.578272 4.730144 6.549897 4.014576 5.797162 7.035823 7.556797 6.908597 7.722939 1.109864 2.146845 2.858102 2.935104 4.206616 4.286745 5.232337 5.281679 4.783818 5.913031 4.366532 4.448846 5.352956 6.596301 7.600984 7.845298 8.655950 0.000000 8.288341 6.421378 2.676321 2.655812 3.092949 4.332930 6.060417 2.144482 4.307968 5.540975 4.348815 3.522517 5.555275 4.002498 4.378842 6.616590 6.550232 5.588225 6.575401 1.114014 2.118774 2.877960 2.996986 4.203027 4.343267 5.240403 5.314753 3.949394 5.393858 4.529119 4.655617 3.766164 6.445802 7.075246 7.459498 7.542358 1.783719 0.000000 10.822276 8.938555 3.844977 4.503988 2.307837 6.031930 8.221921 1.021782 5.310207 7.375816 6.757512 5.583979 7.963299 4.817449 6.902115 8.112718 9.117083 8.202507 9.231877 2.110995 2.469287 2.101470 3.384389 2.639337 4.559206 4.039294 4.836910 4.649969 6.161593 4.672448 5.714344 6.164727 7.758864 8.307537 9.117921 10.235715 2.911176 2.828829 0.000000 9.799158 7.054514 4.698286 5.007691 5.036805 6.666394 8.058043 2.727618 6.721236 7.732231 6.245228 5.780780 7.387630 6.165129 5.896300 8.825296 8.094023 6.776500 7.835312 2.621512 4.127777 2.194766 1.095036 3.453835 2.169861 3.919416 3.443593 6.420186 7.804914 6.607064 6.635455 5.210882 8.574667 9.406802 9.567089 8.617413 2.393356 2.486484 3.740777 0.000000 12.855368 10.084741 6.208756 6.523316 4.679169 8.335818 10.451961 2.669620 7.691914 9.697621 8.719929 7.700120 10.026184 7.243795 8.569194 10.511814 11.054253 9.759379 10.945975 4.119067 4.868641 2.186687 3.448993 1.097463 3.917032 2.175782 3.449504 6.947020 8.531691 7.055496 8.117211 7.662740 10.183660 10.690621 11.509444 11.872221 4.663542 4.639005 2.428711 4.364602 0.000000 11.652515 7.982835 7.174568 7.200817 7.275886 9.036908 10.279384 4.629881 9.151386 10.082976 8.285774 8.018342 9.446303 8.639227 7.634146 11.245168 9.936673 8.263276 9.410297 4.998184 6.511979 3.448144 2.167485 3.916065 1.096520 3.433089 2.177636 8.770032 10.237380 9.035276 9.108257 6.857839 11.031679 11.832296 11.949528 10.020774 4.782098 4.852846 5.514636 2.481048 5.013527 0.000000 14.311301 10.741695 8.247782 8.326377 7.043951 10.331353 12.244094 4.604516 9.891216 11.658789 10.276055 9.494633 11.622041 9.445447 9.838925 12.614380 12.459668 10.835063 12.113999 5.926690 7.012155 3.449533 3.920906 2.165146 3.432767 1.096407 2.182031 9.168531 10.807755 9.377297 10.243248 8.858303 12.327495 12.880054 13.555755 12.916114 6.238900 6.236276 4.737129 5.015813 2.492635 4.344639 0.000000 13.808903 9.834483 8.656523 8.626759 8.097289 10.648400 12.195868 5.349882 10.521292 11.847202 10.118838 9.650993 11.400457 10.041498 9.468255 12.953409 12.002003 10.214129 11.471159 6.280756 7.676038 3.954344 3.452028 3.448646 2.184601 2.187550 1.094815 9.946292 11.551989 10.217940 10.677816 8.544075 12.713706 13.397106 13.771124 12.125230 6.307082 6.341988 5.915319 4.345677 4.353386 2.517184 2.521155 0.000000 C19H17Br2N3O3 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 0 478.02959999999973 AuxInfo=1/0/N:16,27,25,26,23,24,9,14,15,19,20,10,18,22,11,17,21,13,12,2,1,8,7,6,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.1,26.1/rA:44BrBrOO1O1NN2NCC3C3C3C3CC3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6s7;;s4s6s11;s7s11;s3s9;s11;s10;s1s13;s2s15;s17s18;s8;s3s5s20;s8;s22;s22;s23;s24;s25s26;s9;s9;s14;s14;s15;s16;s16;s16;s19;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1554293 0.0644521 0.0477954 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= 18915 NPrTT= 95854 LenC2= 15457 LenP2D= 47050. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 306 RedAO= T EigKep= 4.96D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 292 292 292 292 292 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1149.01920060585 -1148.46191948216 0.557281123684 -1149.15764756361 -0.695728081449 -1149.39292058930 -0.235273025683 -1149.44696932884 -0.054048739540 -1149.48766916396 -0.040699835124 -1149.49022639437 -0.002557230408 -1149.49074976069 -0.000523366318 -1149.49084291211 -0.000093151422 -1149.49085422121 -0.000011309100 -1149.49085605683 -0.000001835622 -1149.49085617802 -0.000000121187 -1149.49085620171 -0.000000023691 -1149.49085620451 -0.000000002804 -1149.49085620494 -0.000000000433 -1149.49085620496 -0.000000000021 -1149.49085620496 0.000000000009 -1149.49085620500 -0.000000000040 -1149.49085620 18 1.126330412063e+03 -7.136954094785e+03 2.626694647659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303718 IEndB= 303718 NGot= 402653184 MDV= 402460049 LenX= 402460049 LenY= 402365972 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. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652434 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= 680000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 7.87D+02 1.65D+01. AX will form 135 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.82D+02 4.08D+00. 132 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.34D+00 1.82D-01. 132 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.56D-03 4.31D-03. 107 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 4.00D-07 4.71D-05. 17 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 3.27D-11 5.49D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 5.52D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 658 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.489 29.223 354.026 -49.884 13.927 151.202 607.953 53.618 661.789 -147.856 43.472 288.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8579.600S Sun Jun 4 21:30:10 2017 -18.82811 -18.78369 -18.76727 -14.09105 -14.02382 -14.00742 -10.05070 -10.03686 -10.02025 -9.98896 -9.98873 -9.98760 -9.98404 -9.97420 -9.95759 -9.95321 -9.95255 -9.94442 -9.93970 -9.93099 -9.89341 -9.89326 -9.88978 -9.88895 -9.88341 -1.03229 -0.98767 -0.95566 -0.93365 -0.86975 -0.85545 -0.82694 -0.78242 -0.76651 -0.75551 -0.73838 -0.72902 -0.70843 -0.69177 -0.67478 -0.66189 -0.65169 -0.62728 -0.61175 -0.59544 -0.56696 -0.54879 -0.53918 -0.53321 -0.52127 -0.49642 -0.48471 -0.47845 -0.46972 -0.46413 -0.45036 -0.44815 -0.43880 -0.43117 -0.42703 -0.41779 -0.41408 -0.40948 -0.40675 -0.40366 -0.39713 -0.38745 -0.38192 -0.37653 -0.37187 -0.36783 -0.36355 -0.36042 -0.35905 -0.35617 -0.35315 -0.34336 -0.32421 -0.31851 -0.30952 -0.30420 -0.29374 -0.28789 -0.28146 -0.27143 -0.26521 -0.26035 -0.25399 -0.25216 -0.24527 -0.24262 -0.23799 -0.22177 -0.21202 -0.16094 -0.10575 -0.09724 -0.07348 -0.06371 -0.04339 -0.03947 -0.02339 -0.01131 -0.00667 0.02070 0.02939 0.04026 0.04398 0.04852 0.05467 0.05775 0.06039 0.07233 0.07526 0.07663 0.08539 0.09603 0.09701 0.10326 0.10496 0.10808 0.11422 0.11778 0.13007 0.13424 0.13945 0.14449 0.14626 0.14883 0.15287 0.15796 0.16005 0.16532 0.17393 0.17776 0.18262 0.18895 0.19396 0.20609 0.20979 0.21317 0.22195 0.22300 0.23053 0.23199 0.23890 0.24619 0.24792 0.25645 0.26016 0.26841 0.27509 0.28310 0.28472 0.28840 0.29227 0.29353 0.30129 0.30387 0.30788 0.30919 0.31480 0.32095 0.32563 0.33431 0.33893 0.34266 0.34528 0.35114 0.35182 0.35943 0.36728 0.36895 0.37118 0.37336 0.37821 0.38137 0.38710 0.38819 0.39282 0.39356 0.40279 0.40666 0.41064 0.41174 0.41951 0.42507 0.42800 0.43592 0.43804 0.44525 0.45244 0.45465 0.45739 0.46265 0.47070 0.47153 0.47592 0.47857 0.48753 0.49771 0.50094 0.51802 0.52137 0.53324 0.53651 0.55084 0.55611 0.57878 0.59110 0.59440 0.60892 0.61109 0.62058 0.63500 0.64188 0.64698 0.65615 0.66548 0.66961 0.68062 0.70915 0.71209 0.72135 0.73288 0.74159 0.75313 0.77896 0.79047 0.81761 0.82148 0.83540 0.84209 0.87502 0.87977 0.89803 0.90368 0.91411 0.91970 0.92894 0.93262 0.94034 0.95319 0.96445 0.97717 0.98627 0.99465 1.00213 1.01165 1.02155 1.02870 1.04720 1.05360 1.06360 1.08886 1.09856 1.11792 1.12490 1.14129 1.15026 1.15250 1.17505 1.18360 1.19271 1.20407 1.24448 1.26001 1.29388 1.31493 1.32479 1.36766 1.36984 1.44012 1.49292 1.50910 1.53528 1.65774 1.70874 1.78569 7.49396 8.20765 22.26742 22.29446 22.39802 22.41536 22.46963 22.48257 22.53031 22.56067 22.56982 22.57493 22.60089 22.60541 22.61399 22.64821 22.65499 22.67664 22.68970 22.75513 22.78447 31.47291 31.53503 31.54709 41.50331 41.51531 41.56788 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 Br Br O O O N N N 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 0.051079 0.043440 -0.242467 -0.265882 -0.246066 -0.198240 -0.022918 -0.435928 -0.417027 0.158873 0.167109 0.197885 0.222335 -0.305293 -0.271704 -0.775492 -0.381029 -0.250851 -0.141055 -0.463722 0.257998 0.468706 -0.358083 -0.423757 -0.225721 -0.194616 -0.274697 0.307569 0.240656 0.250407 0.236770 0.293432 0.233376 0.241832 0.288608 0.276985 0.244333 0.278583 0.325688 0.233016 0.217354 0.216983 0.218200 0.223329 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 Br Br O O O N N N C C C C C C C C C C C C C C C C C C C 0.051079 0.043440 -0.242467 -0.265882 -0.246066 -0.198240 -0.022918 -0.110240 0.131197 0.158873 0.167109 0.197885 0.222335 0.181884 0.021728 -0.011675 -0.381029 -0.250851 0.135930 0.059194 0.257998 0.468706 -0.125068 -0.206403 -0.008737 0.023584 -0.051368 0.00000 -9.88733634e-01 -1.81478766e+00 9.40145992e-02 3.43488793e+02 2.92227323e+01 3.54026328e+02 -4.98841420e+01 1.39266734e+01 1.51202437e+02 -0.0003 0.0004 0.0005 0.5767 2.7109 4.4291 10.6224 13.2421 25.1124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4443 13.2251 25.0247 35.0456 42.3900 64.1029 74.4169 77.5681 91.7929 109.4261 115.6338 135.7325 144.4452 166.4088 169.6517 185.4539 201.5980 217.8786 226.9387 230.0843 263.0287 266.7244 285.1527 346.5613 351.5369 365.5847 371.0891 391.4645 409.7634 443.1374 461.5551 480.9636 500.4775 506.8384 508.0529 529.5399 557.1199 559.3046 567.2272 571.8681 614.4366 620.0292 632.9327 668.3032 690.8284 692.3121 709.2581 731.9872 755.1524 787.3807 799.9877 814.4982 842.4419 845.2722 869.9211 876.4520 889.4262 898.8275 927.0045 954.0746 973.1418 977.2633 980.1950 993.6237 1002.1424 1006.6920 1023.6663 1039.3964 1047.2280 1079.8847 1082.9339 1109.8378 1131.3791 1144.5655 1163.8940 1169.8787 1190.6223 1194.2647 1210.3155 1213.3615 1250.7874 1258.9978 1276.1987 1282.9587 1330.6312 1331.9754 1347.7371 1365.5704 1372.9595 1380.3599 1390.7241 1395.0743 1399.3577 1420.6194 1434.3939 1442.4874 1442.9475 1462.8434 1466.2814 1476.6332 1484.0482 1515.5599 1527.5294 1561.1077 1583.1107 1587.1877 1606.1728 1628.0590 1650.8559 2922.8205 2977.9735 2990.1847 3028.1436 3046.6850 3070.3874 3104.6687 3113.2837 3117.0516 3123.1368 3136.9336 3137.0345 3148.7191 3165.6996 3176.4479 3179.6384 3543.3432 8.4877 12.1491 4.0537 6.8034 5.9090 6.5958 8.1598 6.7834 6.8419 8.6888 14.4549 5.5998 3.5300 2.5483 3.2261 5.0040 1.5217 5.3111 4.2352 13.6406 6.0642 5.8043 6.1487 3.9583 4.6884 5.8266 6.4178 2.9659 2.8946 2.7843 1.4187 3.5055 3.5868 2.7397 6.2039 3.4209 3.8719 4.4909 5.0769 4.8720 6.3591 4.4719 4.1894 5.3483 4.2062 2.1495 7.2484 7.6566 1.8033 4.8174 6.3748 1.2633 5.0562 3.7923 1.5369 4.7918 1.4367 3.3984 1.4272 1.3647 1.2967 5.8485 3.5603 2.9593 1.9463 2.0906 2.2019 2.4299 1.7765 1.8488 1.6579 2.8138 5.0946 4.8837 2.3232 1.1301 1.1628 3.1325 1.1731 1.9384 1.4285 2.0841 1.6655 1.6110 2.0777 1.4115 1.6896 1.6607 2.2153 2.8390 3.9881 1.5886 2.1515 3.1856 2.2003 1.1081 1.1069 1.1380 1.2264 1.0551 1.6200 2.8117 8.9367 6.5711 8.2034 5.4006 10.3889 6.3138 8.6692 1.0646 1.0925 1.0403 1.0599 1.0605 1.0962 1.1045 1.0863 1.1048 1.0859 1.0972 1.0929 1.0941 1.1010 1.0929 1.0934 1.0768 0.0005 0.0013 0.0015 0.0049 0.0063 0.0160 0.0266 0.0240 0.0340 0.0613 0.1139 0.0608 0.0434 0.0416 0.0547 0.1014 0.0364 0.1485 0.1285 0.4255 0.2472 0.2433 0.2946 0.2801 0.3414 0.4588 0.5207 0.2678 0.2864 0.3221 0.1781 0.4778 0.5293 0.4147 0.9435 0.5652 0.7081 0.8277 0.9624 0.9388 1.4145 1.0129 0.9888 1.4074 1.1827 0.6070 2.1483 2.4171 0.6059 1.7597 2.4037 0.4938 2.1142 1.5964 0.6853 2.1687 0.6696 1.6176 0.7226 0.7319 0.7235 3.2909 2.0154 1.7214 1.1517 1.2483 1.3595 1.5467 1.1479 1.2703 1.1456 2.0420 3.8422 3.7695 1.8542 0.9113 0.9712 2.6323 1.0125 1.6814 1.3167 1.9463 1.5982 1.5623 2.1675 1.4754 1.8082 1.8246 2.4604 3.1871 4.5447 1.8217 2.4823 3.7878 2.6673 1.3584 1.3578 1.4348 1.5535 1.3555 2.1022 3.8052 12.2859 9.4353 12.1135 8.0159 15.7908 9.8600 13.9203 5.3586 5.7085 5.4804 5.7263 5.7999 6.0886 6.2726 6.2034 6.3243 6.2407 6.3615 6.3368 6.3908 6.5008 6.4970 6.5131 7.9655 0.0345 0.0328 0.0362 0.6767 0.1482 1.3475 0.1886 0.1777 1.9314 0.5816 0.5587 4.5865 7.8638 3.5225 1.4378 2.9691 0.7727 2.1138 0.2418 3.0236 3.2967 3.7574 13.8010 7.0974 12.1928 10.2394 1.1812 12.1779 0.0349 15.3555 56.1256 23.3203 13.9474 8.6225 4.7508 0.6437 5.2196 14.3559 5.6889 13.4038 0.6855 10.6771 6.7715 9.7958 25.0844 43.2910 0.6894 77.7491 86.3917 2.7544 26.5170 0.4132 9.9535 8.1242 11.6070 20.7797 16.8550 5.3506 7.1081 0.0496 0.9014 7.2430 12.2249 32.7038 13.0500 22.8576 1.8932 11.3901 3.4422 8.0864 10.6807 69.0020 328.3234 46.2065 54.8443 6.9424 5.4856 24.1679 2.4311 24.4944 4.3713 3.4323 36.8565 6.7033 132.9864 2.5279 102.6468 96.9282 1.4996 26.1158 6.7213 9.9959 73.4731 79.8321 2.9732 65.0406 22.0317 16.1739 57.4289 28.1400 1.3271 247.8439 58.4975 218.7102 49.9056 30.7111 406.2067 213.0138 140.8943 81.0607 19.7329 16.7849 23.1490 24.4939 15.1128 5.8024 12.4249 7.6715 3.8110 3.9102 28.3814 51.0462 15.3055 4.2534 0.2281 83.5240 35 35 8 8 8 7 7 7 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 0.07 0.05 0.06 0.13 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