Gaussian 09 GINC-KIMIK2027 CBGUSER 000092328 EM64L-G09RevD.01 20-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 551.7633999999999 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s19;s20;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11735.inp" -scrdir="/scratch/" chk=000092328.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092328 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 79 79 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 12 13 17 17 17 18 18 18 19 19 20 20 21 21 22 22 11 12 13 14 15 17 16 18 15 16 10 11 15 12 16 13 14 14 19 23 24 20 25 26 21 27 22 28 29 30 31 32 1.9178 1.9176 1.9224 1.9228 1.3649 1.4317 1.3648 1.4316 1.2328 1.2329 1.395 1.3948 1.4637 1.3949 1.4637 1.3948 1.3948 1.395 1.4926 1.0959 1.0963 1.4927 1.0962 1.0959 1.3376 1.0867 1.3375 1.0868 1.0845 1.0843 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 10 10 11 9 9 12 1 1 9 2 2 10 3 3 11 4 4 12 5 5 7 6 6 8 5 5 5 19 19 23 6 6 6 20 20 25 17 17 21 18 18 22 19 19 29 20 20 31 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 18 11 15 15 12 16 16 9 13 13 10 14 14 11 14 14 12 13 13 7 9 9 8 10 10 19 23 24 23 24 24 20 25 26 25 26 26 21 27 27 22 28 28 29 30 30 31 32 32 116.4966 116.5003 119.993 118.7175 121.2893 120.0048 118.6866 121.308 117.9745 122.0202 120.0053 118.007 121.9953 119.9975 119.579 120.4206 120.0004 119.5944 120.4066 119.999 124.7121 111.2075 124.0803 124.706 111.217 124.077 108.7469 109.2722 109.2195 109.138 111.404 109.0325 108.7482 109.2273 109.2657 111.4079 109.1257 109.0381 123.9667 117.367 118.6661 123.9554 117.37 118.6744 120.4381 121.5478 118.0141 120.4338 121.5588 118.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 18 18 16 16 16 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 1 1 9 9 2 2 10 10 3 3 11 11 5 5 23 23 24 24 6 6 25 25 26 26 17 17 27 27 18 18 28 28 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 15 15 17 17 17 16 16 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 7 9 19 23 24 8 10 20 25 26 12 16 12 16 1 13 1 13 5 7 5 7 2 14 2 14 6 8 6 8 3 14 3 14 4 13 4 13 4 12 4 12 21 27 21 27 21 27 22 28 22 28 22 28 29 30 29 30 31 32 31 32 -0.0173 -179.9451 -179.9993 -60.9584 58.2344 0.0076 -179.9415 179.9942 -58.2291 60.9712 0.0211 179.7539 -179.8019 -0.0692 179.933 -0.0062 -0.2485 179.8122 89.7578 -90.1705 -90.0629 90.0088 -179.8627 -0.015 0.4117 -179.7406 -89.7886 90.2618 89.9405 -90.009 0.0557 -179.9517 179.9924 -0.015 -0.2085 179.8353 179.95 -0.0062 0.0579 -179.9863 -179.9347 0.0212 -119.8628 60.2722 121.0123 -58.8527 0.5628 -179.3022 120.1389 -60.0159 -0.2996 179.5455 -120.7504 59.0948 -179.9814 0.0279 -0.1181 179.8912 179.9765 -0.0376 0.1333 -179.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 192 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 32 32 32 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= 11026 NPrTT= 54388 LenC2= 10144 LenP2D= 32136. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 2.57D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00270 0.00366 0.00650 0.00866 0.01185 0.01715 0.01765 0.01785 0.01927 0.02027 0.02130 0.02161 0.02177 0.02224 0.02378 0.02561 0.02784 0.02890 0.03075 0.03101 0.03645 0.03948 0.05322 0.05697 0.06480 0.06805 0.06949 0.07217 0.10957 0.11452 0.13233 0.13763 0.15046 0.15209 0.15716 0.15963 0.15996 0.16004 0.17192 0.17362 0.17397 0.18005 0.20170 0.20806 0.21430 0.21921 0.22484 0.22869 0.23789 0.24814 0.24927 0.25000 0.25007 0.25045 0.25186 0.25859 0.26490 0.27237 0.29719 0.32676 0.33301 0.33713 0.34113 0.34144 0.34265 0.34347 0.34855 0.35196 0.35254 0.35437 0.35464 0.35493 0.35763 0.37362 0.37630 0.38934 0.40619 0.43019 0.45406 0.47249 0.47532 0.49387 0.51728 0.55556 0.57586 0.57804 0.59723 0.72550 0.89358 RFO step: Lambda=-7.18646587D-08. 1 2 3 0.00135842 0.00000131 0.00000000 0.00000067 0.00000001 0.00000001 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 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 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 3.67402 3.68148 3.66648 3.66538 2.63004 2.84370 2.60740 2.84713 2.35740 2.36627 2.68557 2.67856 2.85374 2.67112 2.86272 2.68379 2.68161 2.69053 2.83758 2.09092 2.08666 2.83735 2.08672 2.09155 2.56304 2.07528 2.56118 2.07560 2.07006 2.07339 2.06939 2.07345 2.01326 2.02052 2.09011 2.07073 2.12144 2.09253 2.07390 2.11531 2.08198 2.09989 2.10043 2.07405 2.10420 2.10410 2.09739 2.09517 2.09063 2.09649 2.09968 2.08701 2.16669 1.92239 2.19366 2.18088 1.93062 2.17162 1.86631 1.87451 1.88449 1.96461 1.97048 1.89916 1.86959 1.88217 1.87285 1.96541 1.96546 1.90396 2.15760 2.02133 2.10381 2.15545 2.02216 2.10517 2.11870 2.12473 2.03952 2.12121 2.12180 2.04018 0.11149 -2.99966 -3.03937 -0.92670 1.11868 0.01301 -3.14068 2.91549 -1.24803 0.80091 -0.05878 3.13984 3.03779 -0.04677 -3.06687 0.02980 0.12108 -3.06543 0.91209 -2.19848 -2.27537 0.89725 -3.05628 0.04156 0.02690 3.12474 -1.98193 1.14765 1.21747 -1.93614 -0.03187 3.11280 -3.12808 0.01659 -0.03895 3.10200 -3.13603 0.00492 -0.03151 3.11073 3.10701 -0.03394 -2.21787 0.95554 2.01086 -1.09891 -0.14785 3.02557 2.20004 -0.97191 0.13367 -3.03828 -2.02817 1.08307 -3.08324 0.03484 0.02509 -3.14001 3.09373 -0.04525 -0.01612 3.12809 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00006 0.00003 0.00000 -0.00006 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00006 -0.00012 0.00014 -0.00005 0.00000 -0.00005 -0.00008 0.00004 -0.00005 0.00002 0.00004 -0.00005 -0.00002 0.00009 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00005 -0.00007 0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00009 0.00007 0.00001 0.00011 -0.00009 -0.00004 -0.00003 0.00004 -0.00001 0.00005 0.00004 0.00002 -0.00009 0.00000 0.00004 -0.00004 0.00001 0.00010 0.00001 -0.00010 -0.00001 0.00004 -0.00003 -0.00007 0.00012 -0.00005 0.00049 0.00057 0.00053 0.00055 0.00060 -0.00036 -0.00029 0.00081 0.00086 0.00090 0.00002 -0.00011 -0.00012 -0.00025 -0.00008 -0.00008 0.00006 0.00007 -0.00002 0.00005 -0.00017 -0.00009 0.00002 -0.00001 0.00016 0.00012 -0.00002 0.00004 -0.00016 -0.00009 0.00011 0.00013 0.00011 0.00012 0.00005 0.00002 0.00008 0.00006 -0.00012 -0.00010 -0.00014 -0.00011 0.00024 0.00023 0.00012 0.00011 0.00012 0.00011 -0.00041 -0.00030 -0.00048 -0.00036 -0.00042 -0.00031 0.00003 -0.00010 0.00004 -0.00009 0.00014 0.00010 0.00001 -0.00002 -0.00003 -0.00005 0.00005 -0.00004 0.00000 0.00010 0.00007 0.00015 0.00000 -0.00005 -0.00002 0.00001 -0.00002 0.00004 0.00005 0.00002 -0.00008 0.00003 -0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00010 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00007 -0.00022 -0.00001 0.00001 -0.00001 -0.00002 0.00008 -0.00007 -0.00012 0.00011 0.00002 0.00006 -0.00008 0.00002 0.00011 -0.00007 -0.00004 -0.00008 0.00005 0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00008 -0.00002 -0.00004 -0.00003 -0.00002 0.00004 0.00007 -0.00004 -0.00013 0.00003 -0.00017 0.00022 0.00008 0.00002 -0.00002 0.00000 -0.00014 0.00003 0.00011 -0.00002 0.00003 0.00000 0.00009 -0.00011 0.00003 -0.00006 0.00003 0.00128 0.00121 0.00126 -0.00004 -0.00003 -0.00032 -0.00061 -0.00056 -0.00009 -0.00005 -0.00019 -0.00015 -0.00025 0.00008 -0.00015 0.00018 -0.00022 -0.00013 -0.00032 -0.00023 -0.00004 0.00005 -0.00008 0.00002 0.00058 0.00059 0.00061 0.00062 0.00035 0.00030 0.00002 -0.00003 0.00004 0.00010 -0.00006 -0.00001 0.00000 -0.00006 0.00005 0.00000 0.00056 0.00047 0.00064 0.00055 0.00052 0.00043 -0.00098 -0.00121 -0.00070 -0.00093 -0.00085 -0.00108 -0.00012 -0.00015 -0.00002 -0.00005 -0.00042 -0.00023 -0.00017 0.00001 -0.00003 -0.00009 0.00002 -0.00006 0.00006 -0.00003 0.00021 0.00010 -0.00001 -0.00010 -0.00009 0.00005 -0.00006 0.00006 0.00009 -0.00003 -0.00010 0.00012 0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00006 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00012 -0.00029 0.00000 -0.00002 0.00001 0.00001 0.00009 -0.00009 -0.00011 0.00011 0.00002 0.00006 -0.00005 0.00000 0.00015 -0.00010 -0.00005 -0.00003 0.00001 0.00002 0.00000 0.00004 -0.00005 -0.00003 -0.00012 0.00015 -0.00001 0.00006 -0.00012 -0.00006 0.00001 0.00011 -0.00006 -0.00008 0.00007 -0.00014 0.00013 0.00008 0.00006 -0.00006 0.00000 -0.00005 0.00003 0.00001 -0.00003 0.00006 -0.00004 0.00001 0.00001 -0.00002 0.00043 0.00060 0.00180 0.00177 0.00186 -0.00039 -0.00032 0.00049 0.00025 0.00034 -0.00007 -0.00016 -0.00031 -0.00040 -0.00034 0.00000 -0.00009 0.00025 -0.00025 -0.00008 -0.00049 -0.00032 -0.00002 0.00004 0.00008 0.00014 0.00056 0.00063 0.00046 0.00053 0.00046 0.00042 0.00013 0.00009 0.00009 0.00011 0.00002 0.00005 -0.00013 -0.00015 -0.00008 -0.00011 0.00080 0.00069 0.00076 0.00066 0.00065 0.00054 -0.00140 -0.00151 -0.00119 -0.00130 -0.00128 -0.00139 -0.00009 -0.00024 0.00002 -0.00014 -0.00028 -0.00013 -0.00016 -0.00002 3.67399 3.68139 3.66650 3.66532 2.63010 2.84367 2.60760 2.84723 2.35739 2.36617 2.68547 2.67862 2.85368 2.67118 2.86280 2.68376 2.68151 2.69064 2.83759 2.09090 2.08669 2.83731 2.08671 2.09155 2.56302 2.07531 2.56124 2.07559 2.07009 2.07341 2.06939 2.07347 2.01314 2.02023 2.09011 2.07071 2.12145 2.09253 2.07399 2.11522 2.08187 2.10000 2.10045 2.07410 2.10415 2.10410 2.09754 2.09506 2.09058 2.09646 2.09969 2.08703 2.16669 1.92243 2.19361 2.18085 1.93050 2.17177 1.86630 1.87457 1.88437 1.96455 1.97049 1.89927 1.86953 1.88209 1.87292 1.96526 1.96559 1.90404 2.15766 2.02127 2.10381 2.15540 2.02219 2.10519 2.11867 2.12480 2.03949 2.12122 2.12180 2.04016 0.11192 -2.99906 -3.03757 -0.92494 1.12054 0.01262 -3.14100 2.91598 -1.24778 0.80125 -0.05884 3.13968 3.03749 -0.04717 -3.06721 0.02980 0.12100 -3.06518 0.91184 -2.19856 -2.27586 0.89692 -3.05630 0.04160 0.02699 3.12488 -1.98137 1.14828 1.21793 -1.93562 -0.03141 3.11323 -3.12795 0.01668 -0.03887 3.10211 -3.13601 0.00497 -0.03164 3.11058 3.10692 -0.03405 -2.21707 0.95624 2.01162 -1.09825 -0.14720 3.02611 2.19864 -0.97342 0.13249 -3.03957 -2.02945 1.08168 -3.08333 0.03460 0.02511 -3.14015 3.09345 -0.04538 -0.01629 3.12807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000016 0.005487 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.170960e-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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 12 13 17 17 17 18 18 18 19 19 20 20 21 21 22 22 11 12 13 14 15 17 16 18 15 16 10 11 15 12 16 13 14 14 19 23 24 20 25 26 21 27 22 28 29 30 31 32 1.9442 1.9482 1.9402 1.9396 1.3918 1.5048 1.3798 1.5066 1.2475 1.2522 1.4211 1.4174 1.5101 1.4135 1.5149 1.4202 1.419 1.4238 1.5016 1.1065 1.1042 1.5015 1.1042 1.1068 1.3563 1.0982 1.3553 1.0984 1.0954 1.0972 1.0951 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 16 10 10 11 9 9 12 1 1 9 2 2 10 3 3 11 4 4 12 5 5 7 6 6 8 5 5 5 19 19 23 6 6 6 20 20 25 17 17 21 18 18 22 19 19 29 20 20 31 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 18 11 15 15 12 16 16 9 13 13 10 14 14 11 14 14 12 13 13 7 9 9 8 10 10 19 23 24 23 24 24 20 25 26 25 26 26 21 27 27 22 28 28 29 30 30 31 32 32 115.3515 115.7672 119.7543 118.644 121.5497 119.8929 118.8258 121.1986 119.2887 120.315 120.3459 118.8341 120.5619 120.5559 120.1714 120.0441 119.7843 120.1201 120.3029 119.577 124.1425 110.1447 125.6874 124.9551 110.6165 124.4245 106.9314 107.4014 107.9733 112.5637 112.9001 108.8137 107.1196 107.8402 107.3062 112.6095 112.6127 109.0891 123.6214 115.8137 120.5397 123.498 115.8614 120.6176 121.3928 121.7382 116.8561 121.5362 121.57 116.8937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 15 15 15 18 18 16 16 16 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 1 1 9 9 2 2 10 10 3 3 11 11 5 5 23 23 24 24 6 6 25 25 26 26 17 17 27 27 18 18 28 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 15 15 17 17 17 16 16 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 7 9 19 23 24 8 10 20 25 26 12 16 12 16 1 13 1 13 5 7 5 7 2 14 2 14 6 8 6 8 3 14 3 14 4 13 4 13 4 12 4 12 21 27 21 27 21 27 22 28 22 28 22 28 29 30 29 30 31 32 31 6.3879 -171.8678 -174.1432 -53.0961 64.0955 0.7456 -179.9474 167.0452 -71.5068 45.8888 -3.3678 179.8997 174.0528 -2.6798 -175.7189 1.7074 6.9376 -175.6361 52.2589 -125.9636 -130.3689 51.4085 -175.112 2.3809 1.5413 179.0343 -113.5559 65.7555 69.7558 -110.9328 -1.8261 178.3505 -179.2259 0.9507 -2.2317 177.7313 -179.6812 0.2818 -1.8053 178.2317 178.0183 -1.9446 -127.0746 54.7487 115.2139 -62.9629 -8.471 173.3522 126.0527 -55.6865 7.6589 -174.0804 -116.2055 62.0552 -176.6567 1.9963 1.4376 -179.9094 177.2575 -2.5925 -0.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 551.7633999999999 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s19;s20;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.622903 0.000000 3.360972 5.781173 0.000000 5.781951 3.360747 3.341601 0.000000 3.550933 5.852578 5.928529 6.786999 0.000000 5.851401 3.551949 6.786106 5.927658 3.266400 0.000000 3.563921 5.974097 6.051058 6.944508 2.301984 4.079798 0.000000 5.974390 3.564099 6.944202 6.052611 4.078003 2.301970 3.471202 0.000000 2.851857 4.168251 4.188342 4.712646 2.334684 3.163430 2.384265 3.244630 0.000000 4.167960 2.852229 4.712038 4.188921 3.163501 2.334740 3.244458 2.384272 1.395001 0.000000 1.917844 4.706727 2.878969 4.196885 3.199288 4.398174 3.279024 4.520813 1.394783 2.415938 0.000000 4.706938 1.917620 4.196552 2.879519 4.398671 3.198685 4.520670 3.279373 2.416193 1.394911 2.789801 0.000000 2.908689 4.206617 1.922401 2.891107 4.424477 4.911735 4.545377 5.050394 2.415951 2.789668 1.394843 2.416013 0.000000 4.207111 2.908098 2.890921 1.922820 4.912450 4.423579 5.050095 4.545859 2.789854 2.415918 2.416079 1.394785 1.395000 0.000000 3.086553 5.299589 5.364194 6.176006 1.364869 3.319207 1.232832 3.353050 1.463725 2.459826 2.491694 3.745023 3.765930 4.253332 0.000000 5.298699 3.087858 6.175333 5.365094 3.317560 1.364825 3.352915 1.232934 2.459393 1.463678 3.744499 2.491991 4.253087 3.766011 2.800901 0.000000 4.456016 7.110133 7.209267 8.213241 1.431658 4.145616 2.718863 4.844036 3.662952 4.458800 4.502279 5.761623 5.795326 6.328386 2.378249 4.315838 0.000000 7.109701 4.455796 8.212338 7.207704 4.146228 1.431597 4.847273 2.718801 4.459207 3.662939 5.761542 4.501201 6.327706 5.794086 4.318415 2.378207 4.634800 0.000000 5.325690 7.823560 7.923586 8.907306 2.377181 4.673220 4.185118 5.890966 4.698151 5.384002 5.425172 6.577175 6.610975 7.114599 3.646172 5.212113 1.492585 5.019955 0.000000 7.822846 5.325544 8.906270 7.920809 4.675127 2.377239 5.895083 4.185174 5.384544 4.698263 6.577086 5.423818 7.113644 6.609233 5.215409 3.646225 5.021975 1.492693 4.958600 0.000000 6.632429 8.375457 9.116660 9.812904 3.443320 4.974497 5.117036 6.313605 5.708072 6.171543 6.577759 7.367174 7.710733 8.059673 4.660982 5.724048 2.499570 4.953762 1.337590 4.623075 0.000000 8.379615 6.633093 9.816209 9.116440 4.981206 3.445035 6.321724 5.117491 6.175859 5.710894 7.371373 6.578868 8.062648 7.712096 5.731464 4.662390 4.960963 2.499469 4.628373 1.337513 3.954400 0.000000 4.140759 7.807478 7.215567 8.612064 2.070316 5.088456 2.707099 5.502419 4.007453 5.028491 4.620295 6.308537 5.988192 6.714453 2.665769 5.062064 1.095861 5.644710 2.121606 6.108635 3.200267 6.036434 0.000000 5.213376 7.090345 7.874256 8.582245 2.069995 3.959197 2.669991 4.383703 3.994664 4.562835 5.049849 5.935004 6.317074 6.690810 2.645644 4.093319 1.096306 4.167640 2.150355 4.683355 2.641508 4.561438 1.785038 0.000000 7.091265 5.213291 8.582468 7.873929 3.959906 2.069979 4.388161 2.669991 4.564195 3.995307 5.936077 5.049620 6.691302 6.316923 4.096685 2.645671 4.167343 1.096227 4.680362 2.150438 4.553425 2.641386 5.124618 3.488001 0.000000 7.806693 4.139360 8.610241 7.213191 5.088611 2.070183 5.504902 2.707063 5.028320 4.006768 6.307767 4.618374 6.712959 5.986102 5.063982 2.665741 5.644243 1.095864 6.106474 2.121545 6.029191 3.198635 6.615000 5.124183 1.785038 0.000000 5.077320 8.131435 7.608790 8.844666 2.735937 5.231226 4.714571 6.583499 4.905305 5.705747 5.377688 6.775169 6.501379 7.124510 4.037816 5.774410 2.213612 5.754128 1.086737 5.600888 2.089198 5.335382 2.549277 3.109027 5.557764 6.838397 0.000000 8.126330 5.076255 8.839516 7.602601 5.229935 2.734217 6.584612 4.714133 5.702858 4.902758 6.771131 5.373625 7.119641 6.496223 5.774441 4.036479 5.753505 2.213758 5.598678 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6.280508 6.349913 6.907148 2.648529 4.657611 1.106469 5.543016 2.180380 6.657600 3.235712 6.960437 0.000000 5.726616 6.860152 8.203460 8.631028 2.123500 4.285774 2.813154 3.250075 4.057639 4.422942 5.280237 5.828362 6.512105 6.743739 2.737072 3.710288 1.104215 4.402858 2.182757 5.704937 2.689256 6.127445 1.797663 0.000000 7.452252 5.205465 8.774593 7.924742 3.482404 2.123371 5.417043 2.886276 4.836695 4.150227 6.192039 5.119080 6.878098 6.424735 4.522932 2.792330 3.679938 1.104247 3.273811 2.179118 3.128712 2.680130 4.780150 3.616574 0.000000 7.977012 4.159422 8.748405 7.302083 4.516491 2.118271 6.034963 2.545283 5.107171 4.033621 6.416744 4.651896 6.825606 6.065658 5.163424 2.601026 4.986402 1.106800 4.932332 2.181129 4.809913 3.239899 6.070950 4.694795 1.801046 0.000000 6.206737 7.522709 8.545990 9.068782 2.693289 4.473920 4.640212 5.058546 4.916023 5.254960 5.905247 6.489149 7.018654 7.282921 3.996096 4.750227 2.212892 4.582747 1.098191 5.188999 2.135248 5.087935 2.623721 3.132921 3.756220 5.456594 0.000000 8.719959 4.160360 8.904729 7.065414 5.678759 2.705866 7.586628 4.612289 6.028929 4.856652 7.075226 4.997680 7.163750 6.230678 6.460219 3.952229 6.428126 2.213476 6.015129 1.098360 6.032506 2.135327 7.462255 6.535236 3.131249 2.619875 6.083335 0.000000 8.442610 8.512441 10.685412 10.720277 4.426175 5.253334 6.264555 5.643545 6.715409 6.709042 7.927378 7.937663 8.986866 8.999123 5.744064 5.695358 3.518627 4.598123 2.141814 5.058776 1.095431 4.563578 4.158381 3.781931 3.542531 5.270499 2.485078 6.139498 0.000000 7.970387 7.999281 10.291829 10.307395 3.898868 4.936443 5.280413 4.544603 6.094339 6.096927 7.401293 7.409904 8.518856 8.526118 4.981013 4.972090 2.783293 4.301135 2.146859 5.238439 1.097193 5.153789 3.522343 2.494126 3.215423 4.652776 3.120587 6.283843 1.868079 0.000000 10.090821 6.588737 10.720859 9.262593 6.605497 4.423259 8.816357 6.281745 7.635783 6.735255 8.724589 7.136081 9.024429 8.304558 7.725925 5.741694 6.957842 3.517534 6.025318 2.142110 5.722078 1.095074 7.950797 7.197547 3.772773 4.165103 5.924990 2.487560 5.374467 6.145158 0.000000 9.259475 6.734810 10.439891 9.427751 5.371931 3.882024 7.575586 5.326772 6.855045 6.164136 8.077542 6.912381 8.652848 8.139489 6.610260 5.004860 5.419721 2.777041 4.383886 2.144270 3.904806 1.097224 6.412922 5.609434 2.478849 3.528923 4.444066 3.119363 3.561432 4.307928 1.868178 0.000000 0.1561185 0.1055604 0.0674366 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 54388 LenC2= 10074 LenP2D= 31800. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 3.06D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -892.340361924759 -891.906946057072 0.433415867687 -892.442706599393 -0.535760542321 -892.511475936974 -0.068769337581 -892.704449091424 -0.192973154450 -892.723194053197 -0.018744961773 -892.727670326609 -0.004476273411 -892.728387448300 -0.000717121691 -892.728411114941 -0.000023666641 -892.728413315648 -0.000002200707 -892.728413585933 -0.000000270285 -892.728413632638 -0.000000046706 -892.728413636229 -0.000000003591 -892.728413638566 -0.000000002336 -892.728413638837 -0.000000000271 -892.728413638869 -0.000000000032 -892.728413638887 -0.000000000018 -892.728413639 17 8.545174526762e+02 -5.349415736865e+03 1.959396299808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274085. IVT= 200150 IEndB= 200150 NGot= 939524096 MDV= 492602952 LenX= 492602952 LenY= 492542975 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.28379526e+00 -1.01450683e-03 1.24016147e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000648820 0.010571428 0.000048775 -0.000742230 -0.010632217 0.000043098 0.006852321 0.004244567 0.002769887 0.006727446 -0.004187803 0.002695072 0.016715686 -0.012190731 0.020046301 0.016723184 0.012232101 0.020060635 -0.007136248 0.007946464 -0.026405531 -0.007193267 -0.007816883 -0.026310644 0.008669903 -0.004711417 0.007366731 0.008569645 0.004730575 0.007450946 -0.003238734 0.007459315 -0.002376761 -0.003278831 -0.007385172 -0.002493452 0.012527386 0.012646654 0.004872356 0.012620003 -0.012629584 0.004924013 -0.001788044 0.006338457 0.001543800 -0.001687157 -0.006611963 0.001384675 -0.026002267 0.014632014 -0.003476081 -0.025986607 -0.014683339 -0.003365773 0.008730789 0.000821785 0.002154206 0.008834794 -0.000772131 0.002080191 -0.009855943 -0.002885863 0.001744463 -0.009959798 0.002882505 0.001824741 0.003316550 0.005593832 -0.007101808 -0.003364338 -0.000869264 -0.005315349 -0.003399770 0.000881596 -0.005342384 0.003316035 -0.005592288 -0.007127443 0.006323015 0.004094146 0.004379644 0.006340770 -0.004057372 0.004362469 -0.006070925 0.000574147 0.004776666 -0.004918277 -0.005136241 -0.004973250 -0.006061203 -0.000603789 0.004750142 -0.004935069 0.005116471 -0.004990334 0.026405531 0.008983812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.749228518502 -892.749242353931 -0.000013835429 -892.749241569786 0.000000784145 -892.749242459369 -0.000000889583 -892.749242464172 -0.000000004803 -892.749242467480 -0.000000003308 -892.749242468008 -0.000000000528 -892.749242468008 0.000000000000 -892.749242468053 -0.000000000045 -892.749242468 9 8.532041591561e+02 -5.303613048819e+03 1.937565905519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274085. IVT= 200150 IEndB= 200150 NGot= 939524096 MDV= 492602952 LenX= 492602952 LenY= 492542975 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826566 -18.823232 -18.783389 -18.781295 -10.055090 -10.055049 -10.010381 -10.009247 -10.006425 -10.006400 -9.977102 -9.976800 -9.974022 -9.970365 -9.931908 -9.925767 -9.920703 -9.915070 -1.031743 -1.025833 -0.952974 -0.950110 -0.863560 -0.809106 -0.800313 -0.767109 -0.765318 -0.744339 -0.740158 -0.718599 -0.699257 -0.660817 -0.653331 -0.612525 -0.594278 -0.544758 -0.533417 -0.525431 -0.520531 -0.500010 -0.494528 -0.471171 -0.453730 -0.449267 -0.439622 -0.433183 -0.424762 -0.415323 -0.413377 -0.408506 -0.402649 -0.391938 -0.389123 -0.377330 -0.372671 -0.363877 -0.355321 -0.341709 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0.73171 0.77441 0.90801 0.79304 0.83492 0.13301 -0.02888 0.25921 1.17446 0.81384 0.73312 0.76216 0.90841 0.79283 0.83777 0.09129 -0.01915 0.25114 1.17447 0.81393 0.73499 0.71387 0.80617 0.89713 0.83424 0.00901 -0.03750 0.22663 1.17447 0.81393 0.73586 0.70874 0.84623 0.85475 0.83531 -0.00045 -0.02193 0.22570 1.17455 0.81372 0.79590 0.29753 0.83143 0.83393 0.79388 0.09225 0.12690 0.11302 1.17456 0.81372 0.79700 0.31026 0.87290 0.75733 0.82493 0.07847 0.17991 0.06593 1.17442 0.81414 0.75118 0.66019 0.75397 0.90337 0.93369 0.05084 0.15078 0.13089 1.17442 0.81410 0.75039 0.66728 0.70679 0.93330 0.95101 0.06896 0.14054 0.11943 1.17447 0.81417 0.76441 0.44593 0.89791 0.76033 0.92132 -0.00479 0.20491 0.06973 1.17446 0.81416 0.76474 0.44040 0.89519 0.85801 0.82889 0.06866 0.12272 0.06565 1.17447 0.81429 0.75882 0.58470 0.91915 0.74737 0.93604 0.13492 0.26491 0.23043 1.17448 0.81429 0.75953 0.58269 0.88292 0.87373 0.84482 0.14905 0.24283 0.22689 0.50759 0.24513 0.50967 0.24225 0.51050 0.24407 0.50791 0.24727 0.51226 0.24691 0.51265 0.25337 0.51197 0.26321 0.51130 0.26004 0.51211 0.26293 0.51197 0.26890 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 Br Br Br Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H 0.113196 0.094178 0.137829 0.140960 -0.263738 -0.223062 -0.184794 -0.222014 0.336990 0.393029 -0.393728 -0.345870 -0.172942 -0.172614 0.126883 0.124985 -0.323473 -0.326232 -0.048393 -0.032882 -0.565086 -0.551221 0.247282 0.248086 0.245433 0.244813 0.240827 0.233984 0.224821 0.228665 0.224960 0.219127 0.00000 -1.39153328e+00 -4.29724553e-01 9.52105306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5369 -1.0923 2.4200 4.4226 -142.6464 -157.5175 -171.4547 -1.8796 -1.1324 2.7824 14.5598 -0.3113 -14.2485 -1.8796 -1.1324 2.7824 -385.4804 -16.4561 -44.9694 -120.6443 6.6443 4.3948 -125.9142 -3.9432 5.4001 13.2134 -8532.0842 -4459.8043 -870.3920 -97.0093 -181.2005 -50.2992 225.6222 -223.9822 193.0826 -2221.3013 -1606.6231 -926.2146 20.7361 -70.1212 -17.9901 0 -892.7492425 8.387E-9 2.45E-5 10.8248313,-0.2314141,-10.5934172,-1.3974285,-0.8419201,2.0686313 C01 [X(C14H10Br4O4)] -1.3915333 -0.4297246 0.9521053 @ -0.000021439 0.000001356 -0.000015645 0.000013101 0.000012022 0.000002276 0.000010978 -0.000014065 0.000011376 -0.000007045 0.000003744 -0.000002872 -0.000023422 0.000001664 0.000020647 0.000000556 -0.000004979 0.000102121 0.000007563 0.000001217 0.000000688 0.000017286 -0.000016523 0.000051601 -0.000022849 -0.000001773 0.000001163 0.000002005 0.000058840 -0.000000765 0.000019340 -0.000015596 0.000028659 0.000037360 -0.000022040 0.000007672 -0.000001501 0.000044501 -0.000004800 -0.000028007 -0.000038516 -0.000013237 -0.000001156 -0.000008313 0.000002836 -0.000013871 0.000027553 -0.000132512 0.000039265 -0.000005258 -0.000016585 -0.000027292 -0.000028207 -0.000043846 -0.000021619 -0.000004526 -0.000006048 0.000045654 -0.000006521 -0.000002278 0.000023216 -0.000006142 -0.000003830 -0.000021394 0.000011442 0.000022502 -0.000007624 0.000000190 0.000013257 0.000001349 -0.000001601 -0.000004014 -0.000006593 -0.000000182 0.000006616 0.000003323 0.000004859 -0.000009256 0.000004365 0.000007113 0.000010318 -0.000004141 -0.000000810 -0.000010137 -0.000006241 -0.000000003 0.000008014 -0.000007285 -0.000000837 -0.000003517 -0.000004506 -0.000007717 -0.000011532 0.000000626 0.000009110 -0.000008870 551.7633999999999 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s19;s20;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000092328 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H10Br4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 551.7633999999999 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s19;s20;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13597.inp" -scrdir="/scratch/" chk=000092328-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 000092328 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 79 79 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000058 0.074475 0.025734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094006e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1620.0936952661 244 548 244 77 77 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 32 32 32 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 0 551.7633999999999 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s19;s20;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.720319 0.000000 3.377103 5.841561 0.000000 5.837932 3.383592 3.374270 0.000000 4.227715 5.589932 6.427446 6.934137 0.000000 6.209850 3.268141 6.910615 5.815644 3.171782 0.000000 3.210373 6.363622 5.884087 7.054660 2.332826 4.899116 0.000000 5.932712 3.929052 7.072269 6.331832 3.024082 2.334839 3.751767 0.000000 2.912970 4.241730 4.253730 4.782978 2.380157 3.423037 2.456558 3.164982 0.000000 4.244827 2.906785 4.780350 4.249568 2.898347 2.381305 3.547910 2.451028 1.421140 0.000000 1.944210 4.776590 2.924240 4.255421 3.559462 4.627670 3.136307 4.506730 1.417434 2.455230 0.000000 4.773222 1.948157 4.250906 2.922037 4.267143 3.085105 4.766458 3.486099 2.453546 1.413498 2.829973 0.000000 2.929906 4.264427 1.940217 2.928504 4.743064 5.023429 4.485154 5.156851 2.461737 2.840482 1.420203 2.456685 0.000000 4.260815 2.936045 2.925347 1.939636 5.033081 4.394578 5.154351 4.739404 2.843654 2.459898 2.460269 1.419046 1.423767 0.000000 3.190073 5.409862 5.472609 6.288854 1.391756 3.777711 1.247481 3.091052 1.510136 2.521448 2.555315 3.822120 3.854863 4.350877 0.000000 5.429646 3.164799 6.295022 5.465910 2.713853 1.379775 3.865116 1.252178 2.527945 1.514884 3.833138 2.551714 4.355119 3.855259 2.876115 0.000000 5.217902 6.870404 7.786229 8.409344 1.504821 4.167759 2.758912 3.686658 3.769687 4.286608 4.898383 5.687481 6.165617 6.501018 2.448458 3.783425 0.000000 7.520860 4.279802 8.410447 7.184071 3.928401 1.506636 5.769027 2.771969 4.747067 3.780777 6.040538 4.496992 6.511140 5.855092 4.776092 2.445632 4.459548 0.000000 6.321465 7.347070 8.725368 9.125757 2.415646 4.262180 4.216596 4.405378 4.783908 5.061773 5.925197 6.386214 7.087943 7.293358 3.698860 4.353566 1.501581 4.217456 0.000000 8.477245 4.712118 9.080668 7.592341 5.043502 2.419946 7.065252 4.218706 5.802505 4.778958 6.967665 5.224885 7.272950 6.505896 5.982438 3.684127 5.602169 1.501459 5.065865 0.000000 7.605071 7.905317 9.925398 10.048316 3.542431 4.712010 5.241320 4.772002 5.853699 5.919580 7.094463 7.216892 8.207201 8.266711 4.792167 4.926196 2.519847 4.214341 1.356301 4.979505 0.000000 9.266490 6.032901 10.089134 8.781267 5.624960 3.538114 7.805324 5.266516 6.753641 5.889383 7.918685 6.434333 8.321534 7.661237 6.750744 4.798733 5.938930 2.517438 5.074268 1.355320 4.779720 0.000000 4.878852 7.653974 7.787982 8.841599 2.117701 5.136281 2.581232 4.571042 4.089224 4.901678 4.984554 6.280508 6.349913 6.907148 2.648528 4.657611 1.106469 5.543016 2.180380 6.657599 3.235712 6.960437 0.000000 5.726616 6.860152 8.203460 8.631028 2.123499 4.285774 2.813153 3.250074 4.057639 4.422942 5.280237 5.828362 6.512105 6.743739 2.737071 3.710288 1.104214 4.402859 2.182757 5.704938 2.689257 6.127446 1.797662 0.000000 7.452253 5.205466 8.774593 7.924743 3.482405 2.123371 5.417043 2.886276 4.836695 4.150227 6.192039 5.119080 6.878099 6.424736 4.522932 2.792331 3.679939 1.104247 3.273810 2.179118 3.128712 2.680130 4.780151 3.616575 0.000000 7.977013 4.159422 8.748405 7.302084 4.516492 2.118272 6.034962 2.545283 5.107171 4.033621 6.416744 4.651896 6.825606 6.065658 5.163424 2.601027 4.986403 1.106800 4.932332 2.181129 4.809913 3.239900 6.070950 4.694796 1.801046 0.000000 6.206737 7.522709 8.545990 9.068782 2.693290 4.473920 4.640212 5.058546 4.916023 5.254960 5.905247 6.489149 7.018654 7.282921 3.996096 4.750227 2.212893 4.582747 1.098192 5.188999 2.135249 5.087935 2.623721 3.132922 3.756220 5.456594 0.000000 8.719960 4.160360 8.904729 7.065415 5.678760 2.705867 7.586628 4.612289 6.028929 4.856653 7.075227 4.997680 7.163751 6.230679 6.460219 3.952229 6.428127 2.213475 6.015129 1.098360 6.032506 2.135328 7.462255 6.535236 3.131249 2.619875 6.083335 0.000000 8.442610 8.512442 10.685413 10.720278 4.426176 5.253335 6.264555 5.643545 6.715409 6.709042 7.927379 7.937663 8.986867 8.999124 5.744064 5.695358 3.518627 4.598123 2.141814 5.058776 1.095431 4.563579 4.158381 3.781931 3.542532 5.270500 2.485079 6.139498 0.000000 7.970387 7.999281 10.291829 10.307395 3.898869 4.936443 5.280413 4.544602 6.094339 6.096927 7.401293 7.409903 8.518856 8.526119 4.981013 4.972090 2.783293 4.301135 2.146860 5.238439 1.097193 5.153789 3.522344 2.494127 3.215423 4.652777 3.120588 6.283843 1.868079 0.000000 10.090822 6.588737 10.720859 9.262594 6.605498 4.423259 8.816357 6.281745 7.635783 6.735256 8.724589 7.136081 9.024430 8.304559 7.725925 5.741694 6.957842 3.517534 6.025318 2.142110 5.722078 1.095073 7.950797 7.197547 3.772773 4.165103 5.924990 2.487560 5.374467 6.145157 0.000000 9.259475 6.734811 10.439891 9.427751 5.371932 3.882025 7.575586 5.326772 6.855045 6.164136 8.077543 6.912381 8.652848 8.139489 6.610260 5.004860 5.419721 2.777041 4.383885 2.144270 3.904805 1.097224 6.412922 5.609435 2.478849 3.528923 4.444066 3.119363 3.561432 4.307928 1.868178 0.000000 C14H10Br4O4 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 0 551.7633999999999 AuxInfo=1/0/N:21,22,19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:32BrBrBrBrOOO1O1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s19;s20;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1561185 0.1055604 0.0674366 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= 11026 NPrTT= 54388 LenC2= 10074 LenP2D= 31800. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 3.06D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -892.384348890457 -891.816702791632 0.567646098824 -892.390908300978 -0.574205509346 -892.707806807364 -0.316898506386 -892.730932142245 -0.023125334881 -892.747782368019 -0.016850225774 -892.748954140326 -0.001171772307 -892.749123631717 -0.000169491391 -892.749155904852 -0.000032273135 -892.749167315107 -0.000011410255 -892.749172996079 -0.000005680972 -892.749173998179 -0.000001002099 -892.749174150678 -0.000000152499 -892.749174165016 -0.000000014339 -892.749174166176 -0.000000001160 -892.749174166461 -0.000000000286 -892.749174166476 -0.000000000015 -892.749174166475 0.000000000001 -892.749174166 18 8.532042713946e+02 -5.303613237532e+03 1.937566096705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274477. IVT= 200542 IEndB= 200542 NGot= 939524096 MDV= 492602560 LenX= 492602560 LenY= 492542583 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454083801. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.30D-14 1.01D-09 XBig12= 5.79D+02 8.94D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.30D-14 1.01D-09 XBig12= 1.71D+02 1.99D+00. 96 vectors produced by pass 2 Test12= 1.30D-14 1.01D-09 XBig12= 1.50D+00 2.09D-01. 96 vectors produced by pass 3 Test12= 1.30D-14 1.01D-09 XBig12= 3.01D-03 5.60D-03. 82 vectors produced by pass 4 Test12= 1.30D-14 1.01D-09 XBig12= 1.33D-06 9.68D-05. 23 vectors produced by pass 5 Test12= 1.30D-14 1.01D-09 XBig12= 2.10D-10 1.37D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.01D-09 XBig12= 5.32D-14 2.21D-08. 1 vectors produced by pass 7 Test12= 1.30D-14 1.01D-09 XBig12= 3.23D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 493 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.578 5.911 270.070 2.076 -5.394 137.470 533.733 16.667 495.972 24.399 -21.684 261.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3385.700S 2017-06-20T04:27:11.000+02:00 -18.82655 -18.82323 -18.78338 -18.78129 -10.05508 -10.05504 -10.01038 -10.00925 -10.00642 -10.00640 -9.97710 -9.97679 -9.97403 -9.97037 -9.93192 -9.92577 -9.92071 -9.91507 -1.03174 -1.02583 -0.95297 -0.95011 -0.86356 -0.80910 -0.80031 -0.76710 -0.76532 -0.74434 -0.74016 -0.71860 -0.69925 -0.66082 -0.65333 -0.61252 -0.59428 -0.54476 -0.53342 -0.52543 -0.52053 -0.50001 -0.49453 -0.47117 -0.45373 -0.44927 -0.43962 -0.43318 -0.42476 -0.41532 -0.41337 -0.40850 -0.40265 -0.39194 -0.38912 -0.37733 -0.37267 -0.36388 -0.35532 -0.34171 -0.33826 -0.33408 -0.32130 -0.31899 -0.31734 -0.30114 -0.29100 -0.28501 -0.28097 -0.28044 -0.27317 -0.26388 -0.26188 -0.25906 -0.24996 -0.24605 -0.24269 -0.24062 -0.23675 -0.11420 -0.10849 -0.09596 -0.07250 -0.06409 -0.05877 -0.05493 -0.05061 -0.04087 -0.03080 0.02065 0.02747 0.03399 0.03492 0.03738 0.04368 0.04993 0.05340 0.05620 0.06085 0.06503 0.07342 0.08096 0.08281 0.08827 0.09257 0.10035 0.11135 0.11581 0.11867 0.13042 0.14152 0.14493 0.14921 0.15765 0.16684 0.17340 0.17682 0.19677 0.20399 0.21194 0.21799 0.22187 0.23518 0.24625 0.24830 0.25248 0.25870 0.26228 0.27013 0.27382 0.27679 0.28120 0.29957 0.30116 0.31201 0.31793 0.32587 0.32636 0.33268 0.33900 0.34470 0.35064 0.35447 0.35617 0.35980 0.36112 0.36815 0.37114 0.37486 0.38048 0.38701 0.39113 0.39727 0.40556 0.40640 0.41640 0.41860 0.43391 0.44023 0.44547 0.45365 0.45547 0.46452 0.46707 0.47202 0.47774 0.48259 0.48748 0.49358 0.49903 0.50573 0.51373 0.53268 0.54353 0.54642 0.55520 0.56074 0.56515 0.57629 0.60165 0.65444 0.66949 0.67235 0.69097 0.71450 0.74256 0.76351 0.77724 0.80439 0.82024 0.82875 0.84407 0.85196 0.87143 0.87407 0.89365 0.91389 0.93535 0.94740 0.95517 0.97474 0.97726 1.00775 1.01377 1.03048 1.04145 1.05362 1.08228 1.10416 1.11276 1.12970 1.15279 1.16200 1.17506 1.19820 1.22610 1.25989 1.29809 1.33006 1.34401 1.64916 1.68516 1.75115 1.77227 6.73392 8.22344 8.80849 9.40082 22.23068 22.36588 22.37778 22.47365 22.52459 22.53775 22.54958 22.55676 22.57178 22.64025 22.65510 22.65895 22.66897 22.79321 41.48248 41.51320 41.51895 41.55984 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 Br Br Br Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H 0.113203 0.094221 0.137867 0.140959 -0.263692 -0.223133 -0.184747 -0.222077 0.337176 0.393050 -0.393693 -0.345889 -0.173107 -0.172639 0.126717 0.125152 -0.323656 -0.326303 -0.048439 -0.032859 -0.565026 -0.551215 0.247337 0.248153 0.245427 0.244818 0.240835 0.234001 0.224828 0.228660 0.224952 0.219119 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 Br Br Br Br O O O O C C C C C C C C C C C C C C 0.113203 0.094221 0.137867 0.140959 -0.263692 -0.223133 -0.184747 -0.222077 0.337176 0.393050 -0.393693 -0.345889 -0.173107 -0.172639 0.126717 0.125152 0.171835 0.163942 0.192395 0.201142 -0.111538 -0.107143 0.00000 -1.34622567e+00 -3.99751513e-01 1.02776782e+00 3.27577563e+02 5.91142800e+00 2.70069707e+02 2.07634218e+00 -5.39416383e+00 1.37470268e+02 -3.7522 -2.7920 -0.9408 -0.0005 -0.0004 -0.0001 17.3109 24.2617 24.4353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2856 24.2509 24.4226 31.7656 42.5671 51.1997 57.8132 62.5066 68.7264 77.5942 104.5968 112.1185 136.5207 139.6961 142.7499 151.0585 170.3752 192.2054 200.7160 202.5413 218.1954 224.0453 228.1604 257.6570 275.2153 316.4467 319.7721 365.1884 387.9547 434.6761 437.4874 520.8534 525.7387 528.4756 598.6186 609.9773 641.3940 652.7521 684.6275 713.4895 738.4028 749.0750 772.9545 831.1022 842.4240 873.9359 877.2580 928.9410 931.9135 961.8611 965.2647 973.9762 977.1683 1007.4108 1011.0249 1026.6438 1101.0865 1150.2591 1151.5260 1177.0971 1190.5066 1213.4458 1216.3912 1283.6732 1284.4847 1301.5433 1312.0921 1328.5631 1337.3760 1357.4895 1430.7216 1432.1364 1461.7709 1463.6926 1495.8306 1524.0338 1613.7360 1636.1050 1662.2908 1665.2704 3000.1767 3003.6970 3073.1852 3075.8014 3092.6601 3093.3845 3122.6922 3124.2204 3203.0960 3204.8110 4.5934 5.5186 6.8071 9.7265 31.5078 4.1040 5.0951 3.3186 2.9429 4.7740 3.6022 8.5752 5.1643 17.6681 14.5310 42.1444 5.4822 6.1800 19.8721 11.0883 10.3434 9.7716 7.3371 10.1606 11.4868 3.9385 3.5590 5.5360 4.1964 3.4412 2.7587 6.6515 10.7020 11.2273 3.4567 2.4913 2.3112 3.1632 11.6351 9.8341 10.9135 11.6242 10.4930 8.2041 7.5408 4.7928 4.0389 1.5250 1.5862 1.3583 1.3720 1.7972 1.7998 1.3630 1.2698 6.5859 10.7655 1.7732 1.7232 6.8511 8.3959 1.2350 1.2310 1.2511 1.2530 7.2392 9.1420 1.6973 1.4443 4.1818 1.1865 1.1855 1.1052 1.1078 11.9262 11.9371 12.0959 12.3254 4.7493 4.7675 1.0582 1.0583 1.1051 1.1051 1.0608 1.0610 1.0950 1.0950 1.1145 1.1145 0.0008 0.0019 0.0024 0.0058 0.0336 0.0063 0.0100 0.0076 0.0082 0.0169 0.0232 0.0635 0.0567 0.2031 0.1745 0.5666 0.0938 0.1345 0.4717 0.2680 0.2901 0.2890 0.2250 0.3974 0.5126 0.2324 0.2144 0.4350 0.3721 0.3831 0.3111 1.0632 1.7428 1.8475 0.7298 0.5461 0.5602 0.7941 3.2131 2.9496 3.5059 3.8430 3.6937 3.3388 3.1530 2.1567 1.8313 0.7754 0.8116 0.7404 0.7532 1.0045 1.0125 0.8150 0.7647 4.0898 7.6900 1.3823 1.3462 5.5929 7.0110 1.0715 1.0731 1.2147 1.2181 7.2253 9.2730 1.7651 1.5220 4.5403 1.4310 1.4326 1.3914 1.3983 15.7224 16.3357 18.5589 19.4391 7.7320 7.7895 5.6121 5.6257 6.1496 6.1600 5.9778 5.9816 6.2911 6.2972 6.7372 6.7443 0.0278 0.2368 0.1937 0.2499 0.0080 0.0913 0.4540 1.5198 1.1441 2.0890 0.7255 0.2831 0.1557 0.2529 0.2352 0.0576 0.4365 3.0386 0.2596 0.3369 3.2502 2.6938 2.4340 4.1197 0.7129 12.3770 17.9339 1.6503 7.1845 14.5920 0.4195 17.5983 15.1308 25.6378 3.9854 7.2211 12.7905 12.1380 0.2536 3.4002 5.5019 6.2352 1.6101 19.3577 12.4309 33.9942 28.2617 54.1807 74.6844 64.6242 56.8050 30.4122 32.0030 14.5893 26.3557 22.0325 429.6198 11.8680 1.8647 242.1242 554.8880 4.4232 1.2863 2.3431 1.6959 109.9332 6.4884 32.8618 1.2039 40.5023 16.7666 11.5690 18.2070 2.3886 38.8123 23.6171 153.8142 219.5231 6.6681 3.5158 13.3397 12.6019 4.3036 5.8064 6.1424 9.1668 6.9586 6.5133 18.8172 20.9607 35 35 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.02 0.01 -0.06 -0.02 0.01 0.03 0.00 0.00 -0.01 -0.03 0.00 0.05 0.02 0.04 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.07 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 0.01 -0.02 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.02 -0.01 -0.01 0.03 -0.01 0.02 0.04 0.04 -0.01 0.01 -0.03 0.05 0.08 0.09 0.04 -0.18 -0.17 0.04 0.08 0.14 0.06 -0.34 -0.10 0.03 0.04 0.00 -0.02 0.02 0.06 -0.03 0.00 0.14 -0.04 0.17 -0.11 0.09 0.11 0.07 0.06 -0.19 -0.34 0.07 0.10 0.18 0.00 0.05 0.16 0.11 -0.48 -0.21 0.04 -0.34 0.07 -0.03 -0.01 -0.06 0.05 -0.03 -0.04 -0.02 0.02 0.03 0.02 0.01 0.06 0.01 -0.04 0.03 0.00 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