Gaussian 09 GINC-KIMIK2133 CBGUSER 000077654 EM64L-G09RevD.01 15-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 336.07609999999977 0 1 AuxInfo=1/0/N:13,14,16,15,10,9,17,18,11,8,7,20,19,21,12,1,6,5,4,3,2/E:(1,2)(7,8)(12,13)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:36BrO1OONNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;s2s6s11;s5;s5;s9;s10s15;s11;s11;s3s18;s4s17;s1s19s20;s6;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32034.inp" -scrdir="/scratch/" chk=000077654.chk nprocshared=8 mem=31GB #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 000077654 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 79 16 16 16 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 12 19 35 20 36 7 13 14 8 12 22 8 9 10 15 23 16 24 12 17 18 25 26 27 28 29 30 16 31 32 20 33 19 34 21 21 1.9014 1.2416 1.3635 0.9728 1.3634 0.9725 1.4129 1.4481 1.4482 1.4166 1.4018 1.016 1.3854 1.395 1.3859 1.3948 1.0872 1.395 1.0789 1.4544 1.3948 1.3949 1.0951 1.0949 1.0956 1.0952 1.095 1.0955 1.3947 1.0861 1.0862 1.3948 1.0877 1.3949 1.0865 1.3949 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 7 7 13 8 8 12 5 5 8 6 6 7 7 7 15 8 8 16 12 12 17 2 2 6 5 5 5 25 25 26 5 5 5 28 28 29 9 9 16 10 10 15 11 11 20 11 11 19 3 3 18 4 4 17 1 1 19 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 36 13 14 14 12 22 22 8 9 9 7 10 10 15 23 23 16 24 24 17 18 18 6 11 11 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 15 32 32 20 33 33 19 34 34 18 21 21 17 21 21 19 20 20 108.2389 109.3101 120.3454 120.3318 119.3197 128.4959 113.2212 118.2324 121.6313 119.0417 119.3269 120.3621 118.2907 121.3472 120.0031 120.6876 119.3092 119.3178 125.6411 115.041 119.9906 120.0084 120.0011 125.05 119.0645 115.8745 111.8463 110.5111 110.8373 107.8969 107.2305 108.3716 111.8535 110.2555 111.0341 107.9512 107.2396 108.3637 120.0061 120.0024 119.9915 119.9988 120.0877 119.9135 119.9969 120.3007 119.7016 120.0043 122.2582 117.6959 118.4205 121.5828 119.9967 118.427 121.5659 120.0071 120.0073 119.9988 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 35 35 36 36 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 12 12 22 22 8 8 22 22 5 5 9 9 5 5 8 8 6 6 7 7 7 7 23 23 8 8 24 24 17 17 18 18 12 12 18 18 12 12 17 17 9 9 31 31 11 11 33 33 11 11 34 34 3 3 18 18 4 4 17 17 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 20 20 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 18 21 17 21 8 9 8 9 25 26 27 25 26 27 28 29 30 28 29 30 7 10 7 10 2 11 2 11 6 10 6 10 15 23 15 23 16 24 16 24 16 31 16 31 15 32 15 32 2 6 2 6 20 33 20 33 19 34 19 34 10 32 10 32 4 21 4 21 3 21 3 21 1 20 1 20 1 19 1 19 180.0 0.0244 -0.0432 179.987 -89.9219 89.9991 89.4296 -90.6494 -167.9683 71.8016 -48.3606 12.6737 -107.5565 132.2813 -166.6338 73.2364 -46.876 12.7244 -107.4054 132.4822 179.9805 0.0037 -2.6828 177.3404 -0.011 -178.7838 -177.2328 3.9944 -0.0597 179.9163 -179.9804 -0.0044 -179.9098 0.0627 0.013 179.9855 179.9748 -0.0215 -0.0018 -179.998 -0.0155 179.9886 -179.9884 0.0158 -0.0007 -179.9955 179.996 0.0012 28.1246 -153.0248 -151.855 26.9956 -179.9693 0.359 0.0103 -179.6614 179.9751 2.3743 -0.0045 -177.6053 0.0093 -179.9959 -179.9948 0.0 -179.9903 -0.02 -0.3166 179.6538 -179.9677 0.0083 -2.259 177.7169 -0.0447 179.9573 179.9802 -0.0179 -0.0049 179.9931 -179.9743 0.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 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= 12090 NPrTT= 61546 LenC2= 10563 LenP2D= 33687. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.51D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00265 0.00331 0.00352 0.01238 0.01440 0.01675 0.01781 0.01913 0.02027 0.02070 0.02114 0.02130 0.02137 0.02149 0.02157 0.02157 0.02159 0.02161 0.02162 0.02170 0.02174 0.02181 0.02183 0.02190 0.02232 0.02476 0.04028 0.04415 0.07109 0.07349 0.07636 0.07772 0.11480 0.13348 0.14491 0.15521 0.15796 0.15914 0.15975 0.15995 0.16007 0.16030 0.16103 0.16222 0.16479 0.16581 0.16978 0.17603 0.18431 0.20015 0.21744 0.21975 0.22535 0.23290 0.23366 0.24026 0.24538 0.24770 0.24870 0.24914 0.24983 0.25331 0.26916 0.31671 0.32115 0.33372 0.34021 0.34181 0.34266 0.34345 0.34453 0.35065 0.35133 0.35232 0.35254 0.35330 0.35425 0.36234 0.38242 0.40310 0.40764 0.42246 0.42459 0.42577 0.43387 0.44782 0.44852 0.45627 0.46124 0.46427 0.46526 0.46757 0.47199 0.48320 0.48970 0.51653 0.52262 0.52649 0.52900 0.56904 0.84221 RFO step: Lambda=-1.05519417D-08. 1 2 0.00088627 0.00000039 0.00000030 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.68695 2.40768 2.63337 1.88090 2.63799 1.87004 2.74598 2.79631 2.81700 2.67321 2.61645 1.95141 2.71025 2.66681 2.67765 2.67337 2.07062 2.66906 2.06277 2.85788 2.67364 2.67292 2.08795 2.08302 2.10649 2.08798 2.10416 2.08452 2.67099 2.06994 2.07019 2.66479 2.07245 2.67047 2.06722 2.67924 2.67345 1.92326 1.93152 2.02469 1.98017 1.96209 2.24911 1.92439 2.10903 2.03606 2.16352 2.08354 2.00276 2.18097 2.09874 2.10106 2.08885 2.09323 2.08174 2.07771 2.12368 2.02513 2.16362 2.09435 2.15552 2.10945 2.01809 1.90204 1.91387 1.97984 1.89350 1.87849 1.89412 1.91181 1.95663 1.91886 1.89447 1.89493 1.88592 2.09052 2.09331 2.09927 2.10962 2.07984 2.09367 2.10186 2.05530 2.12598 2.09084 2.15595 2.03589 2.04581 2.14308 2.09429 2.14486 2.05150 2.08683 2.08192 2.10308 2.09815 3.12748 -0.00976 -0.01169 3.13067 -2.49012 0.63969 1.48232 -1.67105 2.90533 0.83507 -1.28558 -1.05880 -3.12906 1.03347 -2.93309 1.24596 -0.85219 1.00943 -1.09471 3.09032 -3.05826 0.12422 0.12263 -2.97807 0.08941 -3.06939 -3.09513 0.02926 0.07910 -3.10129 -3.05129 0.05152 3.12490 -0.00685 -0.02877 3.12266 3.06388 -0.06614 -0.03473 3.11844 -0.01028 -3.13817 3.12145 -0.00644 -0.00483 -3.13589 3.12488 -0.00619 0.18073 -2.94415 -2.94723 0.21108 -3.13769 -0.00665 -0.00915 3.12189 3.13650 0.03068 0.00905 -3.09677 0.02752 -3.12469 -3.12782 0.00316 -3.13979 0.00102 0.01279 -3.12958 -3.13828 -0.00091 -0.03005 3.10732 -0.00263 3.12990 -3.13976 -0.00723 -0.00275 -3.13517 3.13957 0.00716 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00004 0.00001 0.00006 0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00015 -0.00007 -0.00003 0.00010 -0.00007 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00008 0.00003 0.00002 -0.00053 -0.00077 -0.00059 -0.00082 -0.00078 -0.00077 -0.00076 -0.00063 -0.00062 -0.00061 0.00039 0.00042 0.00044 0.00031 0.00034 0.00036 0.00023 0.00036 0.00029 0.00042 0.00013 0.00005 0.00006 -0.00002 0.00002 -0.00010 0.00024 0.00012 0.00014 0.00026 -0.00010 0.00002 -0.00020 -0.00018 -0.00006 -0.00004 0.00001 0.00000 -0.00010 -0.00011 -0.00002 -0.00002 -0.00004 -0.00004 0.00059 0.00066 0.00064 0.00072 0.00005 -0.00003 0.00000 -0.00008 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-0.00002 0.00001 0.00002 -0.00007 -0.00010 -0.00014 0.00002 0.00009 -0.00011 0.00003 -0.00005 0.00001 0.00008 -0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00009 -0.00006 0.00009 0.00003 -0.00001 0.00004 -0.00005 -0.00005 0.00000 0.00004 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00009 0.00014 -0.00010 -0.00009 -0.00045 -0.00056 -0.00006 -0.00017 -0.00136 -0.00131 -0.00138 -0.00173 -0.00168 -0.00174 -0.00011 -0.00009 -0.00011 0.00023 0.00025 0.00023 0.00006 0.00014 0.00003 0.00012 0.00013 0.00006 0.00016 0.00010 0.00008 0.00000 0.00018 0.00010 -0.00004 0.00002 -0.00015 -0.00009 -0.00009 -0.00012 0.00000 -0.00003 0.00009 0.00006 0.00004 0.00000 -0.00005 -0.00003 -0.00003 0.00000 0.00073 0.00079 0.00071 0.00077 0.00002 -0.00005 0.00004 -0.00003 0.00000 0.00013 -0.00002 0.00011 0.00001 -0.00001 0.00005 0.00002 -0.00002 -0.00003 0.00005 0.00003 0.00003 -0.00001 -0.00009 -0.00013 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 3.68697 2.40766 2.63336 1.88090 2.63797 1.87004 2.74602 2.79624 2.81711 2.67321 2.61650 1.95136 2.71029 2.66681 2.67764 2.67336 2.07062 2.66908 2.06276 2.85789 2.67361 2.67296 2.08795 2.08302 2.10653 2.08797 2.10415 2.08450 2.67098 2.06994 2.07019 2.66483 2.07245 2.67044 2.06722 2.67928 2.67342 1.92327 1.93154 2.02462 1.98007 1.96195 2.24913 1.92448 2.10892 2.03610 2.16347 2.08356 2.00283 2.18092 2.09871 2.10106 2.08886 2.09322 2.08175 2.07771 2.12367 2.02514 2.16361 2.09436 2.15555 2.10946 2.01805 1.90195 1.91381 1.97992 1.89353 1.87849 1.89416 1.91176 1.95658 1.91886 1.89451 1.89495 1.88597 2.09051 2.09330 2.09929 2.10964 2.07983 2.09367 2.10187 2.05535 2.12592 2.09084 2.15592 2.03591 2.04583 2.14307 2.09428 2.14485 2.05152 2.08681 2.08190 2.10308 2.09816 3.12757 -0.00963 -0.01179 3.13058 -2.49057 0.63913 1.48226 -1.67122 2.90397 0.83376 -1.28696 -1.06052 -3.13074 1.03173 -2.93319 1.24588 -0.85230 1.00966 -1.09446 3.09055 -3.05820 0.12437 0.12267 -2.97796 0.08953 -3.06933 -3.09496 0.02936 0.07918 -3.10129 -3.05110 0.05162 3.12487 -0.00683 -0.02892 3.12257 3.06379 -0.06626 -0.03473 3.11841 -0.01019 -3.13812 3.12149 -0.00644 -0.00488 -3.13593 3.12485 -0.00619 0.18145 -2.94336 -2.94653 0.21184 -3.13767 -0.00669 -0.00911 3.12186 3.13650 0.03081 0.00903 -3.09666 0.02753 -3.12470 -3.12778 0.00318 -3.13981 0.00099 0.01283 -3.12955 -3.13824 -0.00091 -0.03013 3.10720 -0.00266 3.12987 -3.13974 -0.00722 -0.00276 -3.13517 3.13958 0.00717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.004028 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.291348e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 12 19 35 20 36 7 13 14 8 12 22 8 9 10 15 23 16 24 12 17 18 25 26 27 28 29 30 16 31 32 20 33 19 34 21 21 1.9511 1.2741 1.3935 0.9953 1.396 0.9896 1.4531 1.4797 1.4907 1.4146 1.3846 1.0326 1.4342 1.4112 1.4169 1.4147 1.0957 1.4124 1.0916 1.5123 1.4148 1.4145 1.1049 1.1023 1.1147 1.1049 1.1135 1.1031 1.4134 1.0954 1.0955 1.4101 1.0967 1.4131 1.0939 1.4178 1.4147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 7 7 13 8 8 12 5 5 8 6 6 7 7 7 15 8 8 16 12 12 17 2 2 6 5 5 5 25 25 26 5 5 5 28 28 29 9 9 16 10 10 15 11 11 20 11 11 19 3 3 18 4 4 17 1 1 19 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 36 13 14 14 12 22 22 8 9 9 7 10 10 15 23 23 16 24 24 17 18 18 6 11 11 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 15 32 32 20 33 33 19 34 34 18 21 21 17 21 21 19 20 20 110.1944 110.6677 116.006 113.4555 112.4193 128.8645 110.2592 120.8387 116.6578 123.9606 119.3783 114.7494 124.9605 120.2488 120.3818 119.6823 119.9334 119.2748 119.0441 121.6777 116.0313 123.9665 119.9976 123.502 120.8628 115.6278 108.979 109.6566 113.4363 108.4893 107.6297 108.5253 109.5384 112.1067 109.9427 108.5452 108.5713 108.0553 119.7782 119.938 120.2791 120.8725 119.1662 119.9585 120.4275 117.7602 121.8095 119.7961 123.5266 116.6476 117.216 122.7896 119.9939 122.8913 117.5422 119.5664 119.285 120.4978 120.2152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 36 36 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 12 12 22 22 8 8 22 22 5 5 9 9 5 5 8 8 6 6 7 7 7 7 23 23 8 8 24 24 17 17 18 18 12 12 18 18 12 12 17 17 9 9 31 31 11 11 33 33 11 11 34 34 3 3 18 18 4 4 17 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 19 19 20 20 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 18 21 17 21 8 9 8 9 25 26 27 25 26 27 28 29 30 28 29 30 7 10 7 10 2 11 2 11 6 10 6 10 15 23 15 23 16 24 16 24 16 31 16 31 15 32 15 32 2 6 2 6 20 33 20 33 19 34 19 34 10 32 10 32 4 21 4 21 3 21 3 21 1 20 1 20 1 19 1 179.1914 -0.5594 -0.6698 179.3739 -142.6736 36.6516 84.9307 -95.7441 166.4632 47.8458 -73.6585 -60.6647 -179.2821 59.2136 -168.0536 71.3883 -48.8271 57.8359 -62.7222 177.0624 -175.2251 7.1175 7.0265 -170.6309 5.1227 -175.8633 -177.3376 1.6765 4.5319 -177.6906 -174.8259 2.9517 179.0438 -0.3925 -1.6482 178.9155 175.5475 -3.7896 -1.9897 178.6733 -0.5891 -179.8041 178.8458 -0.3692 -0.2766 -179.6735 179.0423 -0.3545 10.355 -168.6873 -168.8639 12.0938 -179.7763 -0.3809 -0.5243 178.8711 179.7082 1.7577 0.5187 -177.4319 1.5766 -179.0313 -179.2112 0.1809 -179.8967 0.0587 0.7328 -179.3118 -179.8101 -0.052 -1.7216 178.0365 -0.1507 179.3299 -179.8948 -0.4142 -0.1578 -179.6321 179.8844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.07609999999977 AuxInfo=1/0/N:13,14,16,15,10,9,17,18,11,8,7,20,19,21,12,1,6,5,4,3,2/E:(1,2)(7,8)(12,13)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:36BrO1OONNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;s2s6s11;s5;s5;s9;s10s15;s11;s11;s3s18;s4s17;s1s19s20;s6;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.835274 0.000000 3.098160 5.882850 0.000000 3.097592 5.038871 4.814346 0.000000 8.608728 5.126058 6.075984 8.419243 0.000000 6.874279 2.346387 5.008947 5.992235 2.842446 0.000000 9.036796 4.369245 6.740077 8.384955 1.412872 2.431035 0.000000 8.289972 2.998015 6.307770 7.305012 2.443044 1.416606 1.385356 0.000000 10.422425 5.312107 8.112299 9.653798 2.419840 3.701409 1.394953 2.399616 0.000000 9.062206 2.805364 7.354168 7.667590 3.715194 2.405887 2.416067 1.385859 2.789739 0.000000 4.691208 2.326206 3.648242 3.648034 4.940519 2.420705 4.830655 3.789348 6.121985 4.387313 0.000000 6.145619 1.241565 4.837316 4.836984 4.235673 1.401797 3.767230 2.538495 4.935705 2.948562 1.454412 0.000000 8.545495 5.754457 5.714626 8.767681 1.448131 3.511212 2.482064 3.345443 3.318263 4.587994 5.293030 4.796149 0.000000 8.567259 5.747135 6.202563 8.456817 1.448244 3.502807 2.481993 3.341549 3.323371 4.586041 5.295094 4.787175 2.499692 0.000000 11.060569 5.212724 8.962400 9.943917 3.699687 4.187404 2.416028 2.770952 1.394792 2.415980 6.519680 5.166853 4.569331 4.574081 0.000000 10.444537 4.123087 8.629297 9.037856 4.202566 3.685028 2.789828 2.399998 2.415871 1.395021 5.778690 4.343314 5.089093 5.090765 1.394730 0.000000 4.172472 2.813088 4.153069 2.369625 6.244577 3.660921 6.076459 4.951925 7.321322 5.333945 1.394831 2.467579 6.669023 6.461306 7.596328 6.717980 0.000000 4.172479 3.541144 2.369650 4.152765 4.684894 2.823728 4.943459 4.208195 6.313325 5.107716 1.394930 2.467886 4.720851 5.016229 6.956445 6.442807 2.416017 0.000000 2.866020 4.708562 1.363532 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0.77580 0.23635 0.96187 0.79106 0.81994 -0.22082 0.01670 0.14511 1.17435 0.81390 0.77641 0.23381 0.87004 0.88402 0.81941 -0.09347 -0.18743 0.14180 1.17427 0.81399 0.72259 0.76827 0.79010 0.91488 0.91689 0.00235 0.31967 0.31886 0.49527 0.16903 0.51788 0.22891 0.51015 0.17551 0.51621 0.26526 0.52203 0.27141 0.51781 0.24497 0.51662 0.26642 0.51996 0.25277 0.51906 0.25631 0.52074 0.24935 0.52073 0.24531 0.51130 0.22162 0.51496 0.23043 0.48606 0.17278 0.48926 0.13965 -0.3242 1.9755 -1.3081 2.3914 -125.1631 -122.9282 -135.0221 -3.9638 -1.1357 2.7872 2.5414 4.7763 -7.3176 -3.9638 -1.1357 2.7872 -199.7366 -53.9668 2.3233 -24.6617 -5.1086 9.6053 -42.4909 -15.6261 -13.8440 17.1897 -9705.8856 -1977.3651 -419.4168 129.6769 51.7068 -201.9947 31.7965 9.0707 4.9007 -1712.5478 -1807.9133 -417.9609 38.2254 -49.7905 -75.2818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.07609999999977 AuxInfo=1/0/N:13,14,16,15,10,9,17,18,11,8,7,20,19,21,12,1,6,5,4,3,2/E:(1,2)(7,8)(12,13)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:36BrO1OONNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;s2s6s11;s5;s5;s9;s10s15;s11;s11;s3s18;s4s17;s1s19s20;s6;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.973484 0.000000 3.171463 6.088600 0.000000 3.082447 5.097814 4.871555 0.000000 8.522158 4.977470 5.882037 8.349005 0.000000 7.052992 2.342588 5.149860 6.149164 2.680361 0.000000 9.157776 4.373407 6.770750 8.524153 1.453110 2.399325 0.000000 8.466079 2.977279 6.454948 7.454794 2.457341 1.414600 1.434201 0.000000 10.558391 5.387451 8.132156 9.845540 2.528663 3.701462 1.411217 2.456476 0.000000 9.349076 2.951111 7.616744 7.940908 3.768424 2.511165 2.472273 1.416949 2.841011 0.000000 4.775735 2.426375 3.696681 3.747570 4.691822 2.452648 4.808528 3.825144 6.147024 4.584050 0.000000 6.285404 1.274087 4.980049 4.947374 4.031235 1.384565 3.738127 2.525092 4.962153 3.099550 1.512326 0.000000 9.263946 6.297751 6.348677 9.452039 1.479743 3.979474 2.487322 3.695911 2.999099 4.891255 5.837393 5.314371 0.000000 8.476259 5.342717 6.003858 8.322892 1.490693 3.248327 2.461321 3.230935 3.405384 4.485827 4.927809 4.412222 2.468672 0.000000 11.275094 5.372287 9.075233 10.217911 3.810231 4.239191 2.451998 2.830664 1.414685 2.457932 6.642719 5.275115 4.378454 4.616942 0.000000 10.724514 4.322922 8.844410 9.349849 4.281305 3.771714 2.830435 2.441294 2.446476 1.412408 5.974476 4.503805 5.152682 5.042911 1.413428 0.000000 4.250737 2.800580 4.216591 2.464798 6.061230 3.708284 6.099055 4.992466 7.396714 5.513830 1.414831 2.483330 7.243169 6.174018 7.756800 6.926164 0.000000 4.246988 3.718724 2.395863 4.231173 4.423231 2.913599 4.930469 4.300307 6.321461 5.341836 1.414451 2.584197 5.319617 4.674313 7.065978 6.645150 2.450201 0.000000 2.919402 4.867696 1.393522 3.709384 5.641152 4.321766 6.289139 5.711752 7.683898 6.739517 2.446254 3.863223 6.396226 5.761766 8.470659 8.054522 2.824053 1.413149 0.000000 2.934227 4.208164 3.748461 1.395966 7.003045 4.895333 7.243808 6.250973 8.591815 6.876814 2.451756 3.798541 8.070832 7.036585 9.055523 8.287798 1.410146 2.836208 2.455687 0.000000 1.951051 5.061901 2.468190 2.403451 6.821848 5.138083 7.322125 6.549642 8.714864 7.401596 2.824775 4.334470 7.701376 6.855217 9.368514 8.781997 2.441051 2.451591 1.417791 1.414726 0.000000 6.758049 3.262879 4.496488 6.318452 2.094067 1.032639 2.399903 2.019671 3.802229 3.344324 2.612141 2.109317 3.288501 2.676812 4.638314 4.451259 3.997989 2.536573 3.897456 4.977637 4.934089 0.000000 11.186913 6.417505 8.581511 10.693685 2.777133 4.569892 2.173378 3.450915 1.095723 3.936718 6.971347 5.894655 2.752498 3.553056 2.179203 3.439448 8.272302 6.980300 8.286362 9.402443 9.406322 4.478463 0.000000 9.059156 2.261124 7.672270 7.352605 4.624416 2.765956 3.454732 2.168192 3.932428 1.091569 4.321832 2.830191 5.816822 5.250408 3.455040 2.192186 5.015600 5.311431 6.647982 6.413572 7.116510 3.752513 5.028138 0.000000 8.791273 6.756882 5.759456 9.323664 2.115155 4.419415 3.403254 4.450063 4.080384 5.749919 5.893699 5.649282 1.104894 2.715951 5.459889 6.157422 7.280437 5.134268 6.021622 7.935793 7.385612 3.544393 3.829837 6.595162 0.000000 9.474613 6.347490 6.550950 9.634781 2.121797 4.124766 2.674319 3.759551 3.017412 4.816070 5.990862 5.420866 1.102287 3.418922 4.245258 5.002380 7.402020 5.496664 6.592540 8.252230 7.898939 3.536634 2.832000 5.726694 1.791171 0.000000 10.275707 7.082343 7.365453 10.427070 2.178144 4.812286 2.924854 4.305819 2.984039 5.362659 6.804551 6.181095 1.114709 2.776757 4.365512 5.373873 8.194061 6.349854 7.427789 9.058510 8.718564 4.214659 2.361761 6.370648 1.791480 1.799556 0.000000 7.995483 5.910123 5.416137 8.215778 2.131826 3.807212 3.394716 4.094096 4.387994 5.428978 5.035230 4.846595 2.705072 1.104909 5.656413 6.077656 6.257294 4.505415 5.384636 6.921490 6.539243 3.021399 4.431326 6.125607 2.482046 3.709673 3.094195 0.000000 9.536296 6.150757 7.070309 9.337963 2.170554 4.154783 2.855553 3.839356 3.364973 4.914113 5.973978 5.341718 2.786211 1.113474 4.560518 5.199998 7.185532 5.782598 6.860476 8.081163 7.934505 3.707161 3.268233 5.768078 3.151968 3.788717 2.632037 1.800900 0.000000 8.071188 4.595143 5.927594 7.608158 2.135572 2.805502 2.647987 2.940526 3.709674 4.096506 4.339179 3.767019 3.419155 1.103081 4.686800 4.829610 5.463603 4.340139 5.458999 6.391411 6.385085 2.477199 4.111688 4.702747 3.703408 4.242921 3.798089 1.792750 1.793870 0.000000 12.364056 6.394708 10.118754 11.295701 4.702504 5.333767 3.442428 3.925991 2.178958 3.449109 7.735016 6.357804 5.060380 5.465446 1.095367 2.181484 8.837327 8.147428 9.548772 10.144174 10.460384 5.706251 2.508108 4.361933 6.163496 4.879284 4.855385 6.499108 5.244365 5.610046 0.000000 11.462955 4.776820 9.751558 9.871034 5.376474 4.669986 3.925894 3.431131 3.439630 2.168674 6.698607 5.199219 6.224799 6.099037 2.178156 1.095500 7.513126 7.494104 8.888324 8.903586 9.515434 5.437044 4.345054 2.519679 7.240460 6.023290 6.407016 7.144571 6.213251 5.822122 2.512792 0.000000 5.129980 2.403867 5.311922 2.756803 6.519858 3.979157 6.331893 5.081133 7.531315 5.330173 2.156361 2.618326 7.792819 6.630512 7.701772 6.717945 1.096691 3.428008 3.920083 2.195803 3.448516 4.504650 8.483753 4.654252 7.958595 7.931987 8.689369 6.861879 7.568538 5.819636 8.750723 7.167884 0.000000 5.057905 4.132674 2.554736 5.322210 3.585213 2.678876 4.271127 3.918319 5.641146 5.122012 2.215078 2.884177 4.318432 3.989834 6.527590 6.305297 3.463627 1.093925 2.140169 3.928326 3.418896 1.980054 6.191636 5.306901 4.083248 4.483444 5.374252 3.777503 5.099439 3.892430 7.579117 7.239508 4.357648 0.000000 2.541476 6.834326 0.995328 4.826598 6.862185 6.078955 7.758619 7.410228 9.124516 8.540906 4.415354 5.795137 7.306415 6.920471 10.058115 9.794292 4.680337 3.237315 1.972357 3.922974 2.518175 5.465165 9.571832 8.539003 6.669409 7.512034 8.308880 6.281857 7.971192 6.816040 11.106086 10.681642 5.767574 3.531707 0.000000 4.071755 4.792524 5.683115 0.989582 8.556769 6.189725 8.574301 7.402453 9.837710 7.722249 3.929520 4.890418 9.744698 8.538710 10.080983 9.111208 2.524283 4.698788 4.427779 1.975634 3.242020 6.513016 10.744931 7.029413 9.720974 9.913906 10.690046 8.549660 9.514182 7.745208 11.137363 9.538756 2.394428 5.785494 5.730226 0.000000 0.5719546 0.0970983 0.0851241 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12090 NPrTT= 61546 LenC2= 10477 LenP2D= 33319. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.75D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -927.562914623120 -927.547642989659 0.015271633461 -927.199657109164 0.347985880495 -927.762926159901 -0.563269050737 -927.829551221027 -0.066625061126 -927.915010007412 -0.085458786385 -927.946929586914 -0.031919579502 -927.948233011319 -0.001303424405 -927.948869325878 -0.000636314559 -927.948978502720 -0.000109176842 -927.949002374950 -0.000023872230 -927.949004546892 -0.000002171942 -927.949004926543 -0.000000379651 -927.949004950444 -0.000000023901 -927.949004957805 -0.000000007361 -927.949004958525 -0.000000000720 -927.949004958523 0.000000000002 -927.949004958520 0.000000000004 -927.949004959 18 9.161064398368e+02 -5.304231494772e+03 1.888167153139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478903. IVT= 196239 IEndB= 196239 NGot= 4160749568 MDV= 3735356789 LenX= 3735356789 LenY= 3735298267 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.27557395e-01 7.77224445e-01 -5.14663055e-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 35 8 8 8 7 7 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 0.018738462 0.006727456 -0.000848913 -0.010531393 -0.042231814 0.003281640 -0.014849889 0.014895715 0.007137568 0.029015491 0.005164946 -0.003499606 0.018580338 0.012585922 -0.001878596 0.001295070 0.002917370 -0.002092705 -0.015815293 0.026750540 -0.004619147 0.041483245 -0.021240857 0.004193325 -0.010258060 -0.002102786 0.000351862 -0.021666565 -0.029986441 0.004866510 0.009155522 0.017139963 -0.003822553 -0.018765768 0.020834732 -0.000753237 -0.002997892 -0.002437881 0.005400232 -0.004333719 -0.003328172 -0.005210124 -0.017040760 -0.002424114 0.000529760 -0.004285049 -0.003188491 0.000481768 -0.006356158 -0.004498962 -0.000131185 -0.002774783 0.009315509 0.002992519 -0.006887703 -0.001955101 0.000445088 -0.012822926 -0.004448762 0.001451807 0.007042566 -0.008962241 -0.004229959 0.002525498 0.006567173 -0.002428625 -0.000110134 0.006688074 -0.001058081 0.013633555 0.001581087 -0.000122870 0.000370696 0.004108172 -0.003740552 0.009086493 0.001197532 0.012066682 -0.005067102 0.000847679 0.007611988 0.002906821 0.004547938 0.002269077 -0.006946750 0.003120512 -0.011118094 0.003710084 -0.005175840 -0.007825124 -0.006959962 -0.000840176 0.000107837 -0.001273652 -0.006063885 0.000993830 -0.004313033 -0.005482197 0.000071925 -0.001963264 0.003510730 0.002819041 0.019971446 0.010806274 0.000392379 -0.001495434 -0.014939602 -0.004085465 0.042231814 0.010930586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.985020610590 -927.985059374185 -0.000038763595 -927.985059120983 0.000000253202 -927.985059490088 -0.000000369105 -927.985059498597 -0.000000008509 -927.985059508182 -0.000000009585 -927.985059508763 -0.000000000581 -927.985059508834 -0.000000000071 -927.985059508815 0.000000000019 -927.985059509 9 9.146846913140e+02 -5.257315749040e+03 1.865662999446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478903. IVT= 196239 IEndB= 196239 NGot= 4160749568 MDV= 3735356789 LenX= 3735356789 LenY= 3735298267 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.811488 -18.807882 -18.738237 -14.038216 -14.022838 -10.009931 -9.995383 -9.994994 -9.972279 -9.952905 -9.943891 -9.938679 -9.928803 -9.928390 -9.923839 -9.919109 -9.910248 -9.906557 -9.905692 -9.901245 -0.993135 -0.990075 -0.951442 -0.878529 -0.847676 -0.808475 -0.773173 -0.766335 -0.703257 -0.694798 -0.680059 -0.674480 -0.654308 -0.607554 -0.596366 -0.587867 -0.572029 -0.544547 -0.531384 -0.512198 -0.489500 -0.476963 -0.461652 -0.450292 -0.444006 -0.430437 -0.424753 -0.414623 -0.407004 -0.399207 -0.390265 -0.385320 -0.380240 -0.371678 -0.369511 -0.360830 -0.352827 -0.350348 -0.343717 -0.339608 -0.330216 -0.329034 -0.326457 -0.322186 -0.309688 -0.291254 -0.286085 -0.274780 -0.266870 -0.234232 -0.220326 -0.211575 -0.208943 -0.203322 -0.184177 -0.085377 -0.063497 -0.041394 -0.039046 -0.031357 0.014413 0.016429 0.024451 0.048376 0.049074 0.050613 0.080812 0.081551 0.087061 0.093594 0.097210 0.102519 0.111988 0.117035 0.128832 0.134011 0.143058 0.149463 0.151673 0.153782 0.163160 0.166795 0.175753 0.176577 0.180320 0.185443 0.204661 0.208608 0.216956 0.224895 0.233057 0.237206 0.239997 0.251493 0.253478 0.260649 0.264982 0.274782 0.280266 0.287442 0.295333 0.299219 0.303360 0.311641 0.317624 0.325432 0.329658 0.338221 0.341392 0.346191 0.348704 0.352849 0.365241 0.372111 0.373533 0.374740 0.382818 0.391849 0.395211 0.397955 0.403189 0.405009 0.413228 0.417550 0.423376 0.435193 0.436468 0.439251 0.445342 0.451801 0.454632 0.471047 0.473080 0.493843 0.500028 0.504598 0.516780 0.528205 0.542845 0.549879 0.578336 0.583618 0.598903 0.611865 0.621051 0.632510 0.641802 0.644438 0.652147 0.685067 0.698992 0.704002 0.705353 0.715051 0.719476 0.741689 0.754920 0.766849 0.796687 0.824427 0.843633 0.850860 0.857668 0.872922 0.881405 0.909323 0.917860 0.919976 0.944157 0.954601 0.968131 0.976224 0.993448 1.011092 1.020903 1.040250 1.044459 1.061281 1.064344 1.073019 1.090073 1.093680 1.110961 1.120042 1.136987 1.148149 1.162851 1.182707 1.218522 1.249291 1.284378 1.294892 1.394064 1.402861 1.445636 1.492648 1.565756 1.686472 1.720401 1.756990 8.051740 22.253905 22.325514 22.495731 22.533424 22.536599 22.565301 22.577693 22.591013 22.597971 22.656205 22.670642 22.683812 22.689779 22.769866 22.779628 31.529222 31.560908 41.493152 41.527267 41.564643 29.116523 29.116457 29.117489 22.043418 22.049212 15.956750 15.956060 15.956185 15.955455 15.955317 15.955039 15.953931 15.957511 15.957734 15.953298 15.953020 15.954519 15.955787 15.955860 15.954289 2.560970 2.580000 2.419399 1.900453 2.020777 1.461652 1.134909 1.363183 1.571517 1.819063 1.631325 1.671617 1.440532 1.647984 1.521370 1.704514 1.667919 1.615333 1.581319 1.560088 1.367430 1.773872 1.302990 1.314282 1.610671 1.531569 1.285525 1.160931 1.344123 1.177941 1.284213 1.278634 1.340111 1.596455 1.584030 1.081315 1.233061 1.749932 1.921065 1.233930 1.198380 2.161611 1.732139 1.853998 1.437281 0.887829 1.635810 0.864784 1.662884 1.267769 1.537988 1.867127 2.122049 1.629996 1.662842 1.722640 1.506831 1.729009 1.454677 1.603907 1.246066 1.892986 1.295935 0.284100 0.804311 0.905840 1.256272 1.465929 1.321908 1.386459 1.226828 1.844240 1.821848 1.576799 1.172117 1.227225 1.660375 1.323814 1.696269 1.796138 1.521020 1.050490 1.836600 1.828027 1.553642 1.284909 1.763361 1.635342 1.955280 1.397532 1.271662 1.468769 1.534594 1.776088 1.310880 1.304283 1.284775 1.691081 1.315217 1.553570 1.419031 1.459427 1.527378 1.526321 1.411362 1.744698 1.698996 1.808713 1.893633 2.058487 1.817563 1.665288 1.858194 1.841370 1.527269 1.785370 1.915913 2.005273 2.231090 1.907429 1.665207 1.933775 1.845927 1.819583 1.728243 2.116072 1.671262 1.915317 1.884511 1.537031 1.927058 1.877942 2.564296 1.939963 1.891197 1.612881 2.027358 1.947468 2.150279 2.420823 2.570086 2.633646 2.512403 1.966246 3.351412 2.352537 2.085119 2.052178 2.346007 2.579224 2.661907 2.663388 2.552195 2.430114 2.510664 2.414480 2.349320 2.538785 2.435757 2.550893 2.853370 2.848812 2.730637 2.976927 2.612270 2.922574 2.946564 2.846341 2.900927 2.726543 2.792186 2.884951 2.871453 2.768209 2.700766 2.821735 2.826014 2.617550 2.907929 2.751562 2.953026 2.678126 2.763020 2.680115 2.702563 2.868386 2.929369 2.624738 2.705344 2.720252 2.724426 2.806890 2.908416 2.960228 3.466959 3.501423 4.291173 5.046966 5.114411 5.146828 3.537691 57.404454 57.408388 57.408322 57.400685 57.398126 57.404048 57.399618 57.403525 57.399679 57.382870 57.396662 57.398530 57.399432 57.382304 57.382448 80.072116 80.068344 105.846368 105.843993 105.844161 9.146846913140D+02 PT12249.400S 2017-06-15T11:27:12.000+02:00 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 Br O O O N N 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 0.082373 -0.247703 -0.393646 -0.410932 -0.287462 -0.482051 0.314833 0.336987 -0.363606 -0.332094 0.438280 0.124010 -0.638052 -0.647218 -0.235097 -0.270529 -0.662509 -0.568835 0.485734 0.567169 -0.741873 0.335705 0.253212 0.314340 0.218530 0.206563 0.237218 0.216952 0.227267 0.224626 0.229905 0.233961 0.267083 0.254617 0.341158 0.371084 0.00000 -10.00993 -9.99538 -9.99499 -9.97228 -9.95291 -9.94389 -9.93868 -9.92880 -9.92839 -9.92384 -9.91911 -9.91025 -9.90656 -9.90569 -9.90124 -0.99314 -0.99008 -0.95144 -0.87853 -0.84768 -0.80848 -0.77317 -0.76634 -0.70326 -0.69480 -0.68006 -0.67448 -0.65431 -0.60755 -0.59637 -0.58787 -0.57203 -0.54455 -0.53138 -0.51220 -0.48950 -0.47696 -0.46165 -0.45029 -0.44401 -0.43044 -0.42475 -0.41462 -0.40700 -0.39921 -0.39026 -0.38532 -0.38024 -0.37168 -0.36951 -0.36083 -0.35283 -0.35035 -0.34372 -0.33961 -0.33022 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0.08496 0.03872 -0.72381 -0.13207 0.36704 0.26551 0.37713 0.76204 0.41803 -1.24433 0.03229 0.33113 -0.79611 -0.35268 0.21022 0.06874 0.24763 0.03655 0.46736 -0.20117 -0.57020 0.15280 -0.02604 0.14002 0.01261 -0.44426 -0.59966 -0.23351 -0.44534 0.17229 -0.06820 -0.22683 0.08821 -0.12974 -0.00007 -0.07830 0.05275 0.01438 -0.02664 0.00454 -0.09423 -0.02551 -0.00909 0.05526 -0.03282 0.28518 0.06871 -0.23496 -0.21942 -0.00718 -0.00017 -0.03253 -0.03815 0.03756 -0.00138 0.00269 -0.01776 -0.04577 -0.06105 0.00001 -0.01039 -0.00041 0.01121 -0.00114 0.00438 -0.00358 -0.00098 0.00221 0.00115 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.21500 0.78985 0.97631 1.31052 1.36437 0.20729 0.47354 0.54560 0.00980 0.02333 0.02227 1.13251 0.85920 0.97044 0.86760 1.31860 1.03031 1.02987 0.45215 0.22792 0.39030 1.13230 0.85943 0.94851 0.90247 1.11063 1.05913 1.28739 0.29245 0.31538 0.50640 1.13230 0.85942 0.94943 0.90289 1.14188 1.02945 1.28434 0.38595 0.24217 0.49607 1.15930 0.83097 0.81434 0.80039 1.17306 0.91304 0.94458 0.40147 0.09789 0.13209 1.15911 0.83107 0.82064 0.76507 0.96818 1.02175 1.13991 0.12181 0.18049 0.46653 1.17435 0.81392 0.75360 0.38286 0.91617 0.82972 0.82968 -0.03208 -0.11013 0.22386 1.17436 0.81396 0.76264 0.34063 0.81268 0.95327 0.81369 -0.08858 -0.11732 0.20715 1.17436 0.81405 0.75097 0.53241 0.91148 0.93457 0.77736 0.05865 0.08980 0.25751 1.17435 0.81405 0.75217 0.55246 0.93201 0.92987 0.76267 0.04204 0.14849 0.23392 1.17437 0.81387 0.75440 0.46652 0.90187 0.90618 0.79212 -0.10147 -0.26088 0.16864 1.17449 0.81398 0.78576 0.25508 0.89421 0.85314 0.75191 0.11670 0.06844 0.17547 1.17429 0.81433 0.73371 0.69831 0.92230 0.84945 0.90318 0.19770 0.15267 0.18522 1.17430 0.81429 0.73208 0.70775 0.94135 0.94537 0.78324 0.22456 0.21609 0.09350 1.17440 0.81415 0.75229 0.53950 0.93561 0.90591 0.76730 0.14478 -0.02320 0.24968 1.17441 0.81412 0.75395 0.54325 0.91442 0.93473 0.75595 -0.00638 0.09708 0.24710 1.17426 0.81405 0.73892 0.59381 0.88835 0.93838 0.82376 0.12649 0.23925 0.25724 1.17427 0.81403 0.74132 0.58040 0.90328 0.91517 0.82967 0.18596 0.11977 0.24147 1.17443 0.81394 0.77253 0.28967 0.94796 0.77673 0.81277 -0.20546 0.01388 0.16029 1.17442 0.81393 0.77322 0.28962 0.85703 0.86644 0.81727 -0.09664 -0.13135 0.15719 1.17437 0.81401 0.72485 0.76895 0.76508 0.90440 0.90172 0.01245 0.26777 0.30939 0.47975 0.14858 0.51558 0.25368 0.50620 0.18699 0.51207 0.25934 0.51154 0.24384 0.51087 0.29118 0.51278 0.26079 0.50977 0.27403 0.51206 0.23780 0.51574 0.25897 0.51554 0.25633 0.50356 0.21725 0.51165 0.24419 0.47363 0.17491 0.48063 0.14833 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 Br O O O N N 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 0.062123 -0.278907 -0.414085 -0.423911 -0.267134 -0.474566 0.218034 0.327516 -0.301164 -0.342041 0.384371 0.110817 -0.631169 -0.632543 -0.260401 -0.228639 -0.594521 -0.505346 0.443266 0.478868 -0.643007 0.371660 0.230745 0.306818 0.228592 0.244627 0.197948 0.226434 0.216194 0.250141 0.225298 0.228122 0.279200 0.244159 0.351457 0.371044 0.00000 -6.66022528e-01 1.07590110e+00 -2.24450972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6929 2.7347 -0.5705 3.2664 -122.4150 -122.2260 -135.0901 -7.8296 -1.4023 1.2302 4.1620 4.3510 -8.5130 -7.8296 -1.4023 1.2302 -243.4188 -43.6113 5.0577 -33.7639 4.0729 15.4183 -49.8794 -11.6308 -4.3118 19.5758 -10216.8922 -2038.9437 -375.2070 72.9602 95.3275 -209.5110 -25.9504 99.3605 -47.0511 -1732.7689 -1890.0283 -418.2965 50.2812 -19.6417 -75.3453 0 -927.9850595 4.799E-9 7.44E-6 3.0943589,3.2348725,-6.3292314,-5.8211323,-1.0425686,0.9146102 C01 [X(C15H15Br1N2O3)] -0.6660225 1.0759011 -0.224451 @ 0.000001884 0.000004337 -0.000000311 -0.000001194 -0.000000912 -0.000000940 0.000002020 -0.000002035 0.000000091 -0.000003629 0.000007240 -0.000000984 0.000017619 0.000032239 0.000029938 0.000009387 0.000002802 0.000004938 -0.000008123 -0.000016490 -0.000004277 0.000001632 -0.000007135 -0.000005404 -0.000001853 0.000008948 0.000010416 0.000013028 0.000003034 0.000000901 -0.000002778 0.000002416 0.000002690 -0.000000083 -0.000008371 -0.000002087 -0.000003234 -0.000025554 -0.000016777 -0.000009418 0.000001891 -0.000017210 -0.000001584 -0.000003440 -0.000002955 -0.000001436 -0.000004307 0.000001501 -0.000003002 0.000006008 -0.000005325 0.000003960 0.000000535 -0.000002177 -0.000012623 0.000009906 0.000003356 0.000013832 0.000001687 -0.000001816 0.000004747 -0.000004511 -0.000003537 -0.000004534 -0.000005180 -0.000000197 -0.000003492 -0.000005370 0.000002094 -0.000000291 -0.000002846 -0.000002033 0.000002529 -0.000007535 0.000000347 -0.000005298 -0.000008368 0.000002757 -0.000007008 0.000011183 0.000001321 -0.000000134 0.000001527 0.000003052 -0.000001757 -0.000000380 0.000001980 -0.000002959 0.000002533 0.000002335 -0.000000945 -0.000002791 0.000000886 0.000001578 -0.000002115 -0.000002162 0.000000391 0.000000406 -0.000002896 0.000002649 0.000005061 0.000004659 -0.000002448 0.000004090 0.000000016 0.000002567 0.000001497 -0.000002189 336.07609999999977 AuxInfo=1/0/N:13,14,16,15,10,9,17,18,11,8,7,20,19,21,12,1,6,5,4,3,2/E:(1,2)(7,8)(12,13)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:36BrO1OONNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;s2s6s11;s5;s5;s9;s10s15;s11;s11;s3s18;s4s17;s1s19s20;s6;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000077654 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H15BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.07609999999977 0 1 AuxInfo=1/0/N:13,14,16,15,10,9,17,18,11,8,7,20,19,21,12,1,6,5,4,3,2/E:(1,2)(7,8)(12,13)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:36BrO1OONNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;s2s6s11;s5;s5;s9;s10s15;s11;s11;s3s18;s4s17;s1s19s20;s6;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23265.inp" -scrdir="/scratch/" chk=000077654-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077654 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 79 16 16 16 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000035 0.107641 0.028716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.467593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.9830117238 241 559 241 75 75 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 36 36 36 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 0 336.07609999999977 AuxInfo=1/0/N:13,14,16,15,10,9,17,18,11,8,7,20,19,21,12,1,6,5,4,3,2/E:(1,2)(7,8)(12,13)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:36BrO1OONNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;s2s6s11;s5;s5;s9;s10s15;s11;s11;s3s18;s4s17;s1s19s20;s6;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.973484 0.000000 3.171463 6.088600 0.000000 3.082447 5.097814 4.871554 0.000000 8.522159 4.977470 5.882038 8.349005 0.000000 7.052992 2.342588 5.149860 6.149164 2.680361 0.000000 9.157776 4.373407 6.770751 8.524153 1.453109 2.399325 0.000000 8.466079 2.977279 6.454948 7.454794 2.457341 1.414600 1.434201 0.000000 10.558391 5.387451 8.132156 9.845540 2.528663 3.701462 1.411216 2.456476 0.000000 9.349076 2.951111 7.616744 7.940908 3.768425 2.511165 2.472273 1.416949 2.841011 0.000000 4.775736 2.426375 3.696681 3.747570 4.691822 2.452647 4.808528 3.825143 6.147024 4.584050 0.000000 6.285403 1.274087 4.980049 4.947373 4.031235 1.384565 3.738127 2.525093 4.962153 3.099550 1.512325 0.000000 9.263946 6.297751 6.348677 9.452039 1.479743 3.979474 2.487321 3.695911 2.999099 4.891255 5.837393 5.314371 0.000000 8.476260 5.342717 6.003859 8.322892 1.490693 3.248327 2.461320 3.230935 3.405383 4.485827 4.927809 4.412222 2.468671 0.000000 11.275095 5.372287 9.075233 10.217911 3.810231 4.239191 2.451998 2.830664 1.414686 2.457933 6.642720 5.275116 4.378455 4.616942 0.000000 10.724515 4.322922 8.844411 9.349849 4.281306 3.771715 2.830436 2.441295 2.446476 1.412408 5.974476 4.503806 5.152682 5.042911 1.413428 0.000000 4.250738 2.800579 4.216590 2.464798 6.061230 3.708283 6.099055 4.992465 7.396713 5.513830 1.414831 2.483329 7.243168 6.174017 7.756800 6.926165 0.000000 4.246988 3.718723 2.395863 4.231173 4.423232 2.913599 4.930469 4.300308 6.321461 5.341836 1.414450 2.584197 5.319617 4.674314 7.065978 6.645150 2.450200 0.000000 2.919402 4.867696 1.393522 3.709383 5.641152 4.321766 6.289139 5.711752 7.683898 6.739517 2.446254 3.863222 6.396226 5.761767 8.470660 8.054523 2.824052 1.413149 0.000000 2.934227 4.208164 3.748461 1.395965 7.003046 4.895334 7.243808 6.250974 8.591815 6.876814 2.451756 3.798541 8.070832 7.036586 9.055524 8.287799 1.410147 2.836207 2.455687 0.000000 1.951051 5.061901 2.468189 2.403451 6.821848 5.138083 7.322125 6.549642 8.714864 7.401596 2.824776 4.334470 7.701376 6.855218 9.368515 8.781998 2.441051 2.451592 1.417790 1.414727 0.000000 6.758050 3.262879 4.496488 6.318452 2.094067 1.032639 2.399903 2.019671 3.802228 3.344324 2.612141 2.109316 3.288501 2.676813 4.638314 4.451259 3.997988 2.536573 3.897456 4.977638 4.934090 0.000000 11.186914 6.417505 8.581512 10.693685 2.777133 4.569892 2.173378 3.450916 1.095723 3.936719 6.971347 5.894655 2.752498 3.553056 2.179203 3.439448 8.272302 6.980300 8.286363 9.402443 9.406323 4.478463 0.000000 9.059156 2.261124 7.672270 7.352605 4.624416 2.765956 3.454732 2.168192 3.932429 1.091569 4.321831 2.830191 5.816822 5.250408 3.455040 2.192186 5.015599 5.311431 6.647982 6.413572 7.116510 3.752512 5.028139 0.000000 8.791273 6.756882 5.759457 9.323664 2.115154 4.419415 3.403253 4.450063 4.080383 5.749919 5.893699 5.649282 1.104893 2.715951 5.459888 6.157422 7.280436 5.134268 6.021623 7.935794 7.385613 3.544393 3.829836 6.595162 0.000000 9.474614 6.347490 6.550951 9.634781 2.121798 4.124767 2.674319 3.759552 3.017412 4.816071 5.990862 5.420867 1.102288 3.418922 4.245258 5.002380 7.402020 5.496665 6.592541 8.252231 7.898940 3.536634 2.832000 5.726694 1.791171 0.000000 10.275707 7.082343 7.365454 10.427069 2.178144 4.812286 2.924853 4.305819 2.984039 5.362660 6.804550 6.181095 1.114709 2.776757 4.365512 5.373873 8.194060 6.349855 7.427790 9.058510 8.718564 4.214659 2.361761 6.370648 1.791480 1.799557 0.000000 7.995483 5.910123 5.416137 8.215778 2.131827 3.807213 3.394716 4.094097 4.387994 5.428979 5.035230 4.846595 2.705071 1.104909 5.656413 6.077657 6.257294 4.505415 5.384636 6.921491 6.539244 3.021400 4.431326 6.125607 2.482046 3.709674 3.094194 0.000000 9.536296 6.150756 7.070309 9.337962 2.170554 4.154783 2.855553 3.839356 3.364973 4.914113 5.973978 5.341718 2.786211 1.113474 4.560518 5.199998 7.185531 5.782598 6.860476 8.081163 7.934505 3.707161 3.268233 5.768077 3.151968 3.788718 2.632037 1.800899 0.000000 8.071188 4.595143 5.927594 7.608158 2.135573 2.805502 2.647988 2.940526 3.709674 4.096506 4.339178 3.767019 3.419155 1.103081 4.686800 4.829611 5.463603 4.340139 5.458999 6.391411 6.385085 2.477199 4.111689 4.702747 3.703409 4.242922 3.798089 1.792750 1.793870 0.000000 12.364055 6.394708 10.118754 11.295701 4.702503 5.333767 3.442427 3.925990 2.178958 3.449109 7.735016 6.357804 5.060380 5.465445 1.095366 2.181484 8.837326 8.147428 9.548772 10.144174 10.460384 5.706250 2.508108 4.361934 6.163495 4.879283 4.855384 6.499107 5.244364 5.610046 0.000000 11.462955 4.776820 9.751558 9.871034 5.376474 4.669985 3.925894 3.431130 3.439630 2.168673 6.698607 5.199220 6.224799 6.099036 2.178156 1.095499 7.513125 7.494104 8.888323 8.903586 9.515435 5.437044 4.345053 2.519679 7.240459 6.023289 6.407016 7.144571 6.213251 5.822121 2.512793 0.000000 5.129980 2.403866 5.311921 2.756803 6.519858 3.979156 6.331893 5.081132 7.531314 5.330173 2.156361 2.618325 7.792818 6.630512 7.701771 6.717945 1.096691 3.428007 3.920083 2.195803 3.448516 4.504650 8.483752 4.654251 7.958594 7.931986 8.689368 6.861879 7.568537 5.819635 8.750723 7.167883 0.000000 5.057906 4.132673 2.554737 5.322210 3.585213 2.678876 4.271126 3.918319 5.641146 5.122012 2.215077 2.884177 4.318432 3.989835 6.527590 6.305297 3.463626 1.093926 2.140170 3.928326 3.418897 1.980054 6.191636 5.306901 4.083248 4.483444 5.374252 3.777504 5.099439 3.892430 7.579117 7.239507 4.357647 0.000000 2.541476 6.834326 0.995327 4.826597 6.862185 6.078955 7.758619 7.410228 9.124515 8.540906 4.415354 5.795136 7.306415 6.920471 10.058116 9.794292 4.680336 3.237315 1.972357 3.922974 2.518174 5.465165 9.571832 8.539002 6.669409 7.512035 8.308880 6.281857 7.971192 6.816040 11.106085 10.681642 5.767574 3.531707 0.000000 4.071756 4.792524 5.683114 0.989583 8.556769 6.189725 8.574302 7.402453 9.837709 7.722249 3.929520 4.890417 9.744698 8.538710 10.080984 9.111208 2.524284 4.698788 4.427779 1.975634 3.242021 6.513016 10.744931 7.029413 9.720974 9.913906 10.690046 8.549660 9.514182 7.745207 11.137363 9.538755 2.394428 5.785494 5.730226 0.000000 C15H15BrN2O3 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 0 336.07609999999977 AuxInfo=1/0/N:13,14,16,15,10,9,17,18,11,8,7,20,19,21,12,1,6,5,4,3,2/E:(1,2)(7,8)(12,13)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:36BrO1OONNC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;;s2s6s11;s5;s5;s9;s10s15;s11;s11;s3s18;s4s17;s1s19s20;s6;s9;s10;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5719547 0.0970983 0.0851241 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= 12090 NPrTT= 61546 LenC2= 10477 LenP2D= 33319. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 3.75D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -927.620181015366 -926.951526273470 0.668654741896 -927.564717710497 -0.613191437027 -927.741817201966 -0.177099491469 -927.974787504148 -0.232970302182 -927.980230085508 -0.005442581360 -927.984105075428 -0.003874989920 -927.984867718894 -0.000762643466 -927.984946598419 -0.000078879526 -927.984975167344 -0.000028568924 -927.984981942472 -0.000006775129 -927.984982948135 -0.000001005663 -927.984983061527 -0.000000113391 -927.984983075669 -0.000000014143 -927.984983076946 -0.000000001276 -927.984983077070 -0.000000000124 -927.984983077116 -0.000000000046 -927.984983077092 0.000000000025 -927.984983077 18 9.146850920743e+02 -5.257316582822e+03 1.865663495947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=432478817. IVT= 196153 IEndB= 196153 NGot= 939524096 MDV= 514131403 LenX= 514131403 LenY= 514072881 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523491 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=432293598. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 110 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 7.70D+02 1.25D+01. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.87D+02 1.91D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.40D-01 1.31D-01. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 8.72D-04 2.26D-03. 85 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.47D-07 3.04D-05. 15 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.47D-11 3.81D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.95D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.342 -7.243 222.343 -11.418 -4.867 97.502 586.230 1.442 479.842 -27.152 -22.126 151.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3197.300S 2017-06-17T23:31:06.000+02:00 -18.81149 -18.80788 -18.73824 -14.03822 -14.02283 -10.00993 -9.99538 -9.99498 -9.97227 -9.95290 -9.94388 -9.93866 -9.92881 -9.92839 -9.92382 -9.91910 -9.91024 -9.90655 -9.90569 -9.90124 -0.99313 -0.99007 -0.95144 -0.87853 -0.84768 -0.80847 -0.77317 -0.76633 -0.70325 -0.69479 -0.68006 -0.67448 -0.65431 -0.60755 -0.59636 -0.58786 -0.57203 -0.54455 -0.53138 -0.51220 -0.48950 -0.47696 -0.46165 -0.45029 -0.44400 -0.43043 -0.42475 -0.41462 -0.40700 -0.39920 -0.39026 -0.38532 -0.38024 -0.37167 -0.36951 -0.36083 -0.35283 -0.35035 -0.34371 -0.33961 -0.33021 -0.32903 -0.32645 -0.32218 -0.30968 -0.29125 -0.28608 -0.27477 -0.26687 -0.23423 -0.22032 -0.21157 -0.20894 -0.20332 -0.18418 -0.08537 -0.06349 -0.04138 -0.03905 -0.03135 0.01442 0.01643 0.02446 0.04843 0.04910 0.05064 0.08082 0.08156 0.08707 0.09360 0.09721 0.10252 0.11201 0.11704 0.12883 0.13401 0.14307 0.14946 0.15167 0.15380 0.16316 0.16678 0.17576 0.17658 0.18032 0.18544 0.20467 0.20861 0.21697 0.22489 0.23308 0.23724 0.24002 0.25148 0.25349 0.26068 0.26497 0.27480 0.28033 0.28744 0.29539 0.29922 0.30338 0.31167 0.31765 0.32543 0.32967 0.33822 0.34139 0.34619 0.34872 0.35285 0.36526 0.37214 0.37354 0.37477 0.38281 0.39186 0.39523 0.39798 0.40324 0.40504 0.41326 0.41756 0.42338 0.43522 0.43648 0.43929 0.44537 0.45184 0.45466 0.47106 0.47309 0.49384 0.50004 0.50459 0.51678 0.52825 0.54287 0.54989 0.57835 0.58363 0.59891 0.61188 0.62106 0.63249 0.64185 0.64447 0.65213 0.68507 0.69899 0.70400 0.70536 0.71505 0.71946 0.74170 0.75493 0.76684 0.79667 0.82443 0.84364 0.85089 0.85768 0.87293 0.88139 0.90933 0.91787 0.91998 0.94415 0.95460 0.96815 0.97623 0.99347 1.01110 1.02091 1.04028 1.04448 1.06130 1.06436 1.07302 1.09008 1.09368 1.11097 1.12005 1.13700 1.14825 1.16288 1.18271 1.21852 1.24932 1.28438 1.29491 1.39410 1.40286 1.44564 1.49265 1.56578 1.68646 1.72042 1.75697 8.05175 22.25391 22.32552 22.49574 22.53343 22.53660 22.56530 22.57769 22.59102 22.59798 22.65622 22.67065 22.68382 22.68979 22.76988 22.77964 31.52922 31.56091 41.49315 41.52727 41.56464 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 Br O O O N N 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 0.062109 -0.278928 -0.414093 -0.423907 -0.267147 -0.474628 0.218104 0.327526 -0.301152 -0.342032 0.384522 0.110809 -0.631220 -0.632568 -0.260389 -0.228608 -0.594482 -0.505296 0.443336 0.478825 -0.643101 0.371661 0.230754 0.306799 0.228598 0.244627 0.197955 0.226433 0.216200 0.250132 0.225273 0.228108 0.279177 0.244111 0.351452 0.371040 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 Br O O O N N C C C C C C C C C C C C C C C 0.062109 -0.278928 -0.062641 -0.052867 -0.267147 -0.102967 0.218104 0.327526 -0.070397 -0.035233 0.384522 0.110809 0.039961 0.060197 -0.035116 -0.000499 -0.315305 -0.261185 0.443336 0.478825 -0.643101 0.00000 6.11917038e-01 1.08659309e+00 3.10864069e-01 3.54342109e+02 -7.24287668e+00 2.22342549e+02 -1.14181015e+01 -4.86708270e+00 9.75023871e+01 -8.9129 -5.2806 -0.5951 0.0004 0.0006 0.0007 10.1782 28.3836 41.4281 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7343 28.3473 41.3940 52.5143 75.1761 103.1634 122.3342 139.1511 162.2740 170.1382 185.3051 213.1245 232.7919 237.9898 244.0505 255.0923 262.7500 291.3885 298.7845 339.9172 352.7505 374.5599 385.6431 443.6888 458.4531 484.8332 500.6619 511.5334 530.7722 544.4067 560.1330 566.6793 572.3142 585.9458 601.9123 710.8302 717.3751 733.3654 753.9328 769.5727 783.0103 834.8859 846.8702 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