Gaussian 09 GINC-KIMIK2105 CBGUSER 000151146 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 165.97489999999993 1 1 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/CRV:8.4/rA:23BrN4CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26261.inp" -scrdir="/scratch/" chk=000151146.chk nprocshared=8 mem=21GB #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 000151146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 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 2 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 6 7 4 9 10 8 11 12 13 14 15 16 17 18 19 20 21 22 23 1.9468 1.5219 1.522 1.5219 1.5219 1.5214 1.0964 1.0965 1.5189 1.0946 1.0937 1.094 1.0942 1.094 1.0928 1.095 1.094 1.0924 1.0939 1.0951 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 4 4 9 3 3 3 8 8 11 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 1 1 1 4 4 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 7 6 7 7 4 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 109.4695 109.4644 109.4796 109.4722 109.4672 109.4744 109.1506 107.766 107.8159 111.642 111.4188 108.9064 110.7379 111.4749 112.1524 107.4298 107.3684 107.4476 108.3926 108.7139 108.371 110.3569 110.5563 110.3828 110.3458 107.886 108.8282 108.3592 111.5482 109.8025 110.4288 108.8457 107.8891 111.4976 108.319 109.7911 109.8239 106.4782 106.6643 112.0227 112.0278 109.5361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 4 9 10 4 9 10 4 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 11 12 8 11 12 8 11 12 1 22 23 1 22 23 1 22 23 -178.6904 59.8947 -57.5156 -58.6944 179.8907 62.4804 61.3104 -60.1045 -177.5148 60.1064 -179.9137 -59.9152 -59.8848 60.0951 -179.9065 -179.8868 -59.9069 60.0915 73.3273 -168.4653 -49.3775 -166.6783 -48.471 70.6169 -46.6807 71.5266 -169.3855 -73.513 49.1938 168.2795 166.4864 -70.8069 48.2789 46.4857 169.1925 -71.7218 -178.1322 62.3209 -58.2127 -59.1006 -178.6475 60.8188 62.9119 -56.635 -177.1687 -178.2509 -60.1475 63.4102 -56.3018 61.8016 -174.6407 59.0055 177.1089 -59.3334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 3003 NPrTT= 14226 LenC2= 2975 LenP2D= 10684. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 3.73D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00231 0.00271 0.00305 0.00430 0.00559 0.03697 0.03981 0.04698 0.04819 0.04880 0.04999 0.05230 0.05313 0.05686 0.05767 0.05776 0.05789 0.05808 0.05822 0.05863 0.08062 0.08829 0.11750 0.12434 0.14559 0.15053 0.15263 0.15830 0.15988 0.16000 0.16000 0.16000 0.16000 0.16002 0.16082 0.16155 0.16320 0.17544 0.21584 0.22229 0.24622 0.29508 0.30143 0.30209 0.30247 0.31891 0.33078 0.34080 0.34167 0.34227 0.34241 0.34291 0.34338 0.34344 0.34353 0.34363 0.34403 0.34412 0.34422 0.34587 0.34692 0.35577 RFO step: Lambda=-6.45008887D-08. 1 2 3 0.00222189 0.00000385 0.00000000 0.00000303 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.80125 2.93772 2.89411 2.88887 2.88882 2.91226 2.08825 2.08817 2.91396 2.08648 2.08664 2.07993 2.07992 2.07999 2.07621 2.08001 2.08019 2.07619 2.08008 2.07996 2.08089 2.08078 1.88155 1.93503 1.93426 1.90054 1.90016 1.91147 2.01249 1.84439 1.84496 1.93369 1.93256 1.88910 1.90940 1.94435 1.94626 1.88948 1.88916 1.88348 1.90482 1.90534 1.90516 1.91567 1.91690 1.91581 1.91353 1.89778 1.90427 1.91196 1.91934 1.91679 1.91376 1.90432 1.89792 1.91898 1.91181 1.91690 1.90997 1.84297 1.84308 1.96740 1.96710 1.92483 -3.13399 1.00733 -0.99315 -1.05521 3.08611 1.08563 1.07134 -1.07052 -3.07101 1.04881 -3.14056 -1.04638 -1.05180 1.04201 3.13619 -3.13490 -1.04109 1.05309 1.14540 -3.04785 -0.95752 -3.07047 -0.98054 1.10979 -0.99444 1.09550 -3.09735 -1.15140 0.95125 3.04181 3.06518 -1.11537 0.97520 0.98890 3.09154 -1.10108 -3.13073 1.06405 -1.04151 -1.03721 -3.12562 1.05201 1.05905 -1.02936 -3.13491 -3.13588 -1.09068 1.10214 -1.01403 1.03118 -3.05918 1.02330 3.06851 -1.02185 -0.00003 0.00002 -0.00003 0.00003 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00013 0.00000 -0.00014 0.00008 0.00006 -0.00006 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00007 0.00004 0.00000 -0.00005 -0.00005 0.00012 -0.00010 0.00011 0.00012 -0.00008 -0.00003 0.00000 0.00002 0.00000 -0.00006 0.00000 0.00004 -0.00001 -0.00013 -0.00007 -0.00013 0.00010 0.00012 0.00010 -0.00004 0.00012 0.00010 -0.00007 -0.00004 -0.00006 -0.00004 0.00008 0.00011 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 0.00000 0.00001 0.00003 0.00003 -0.00051 -0.00042 -0.00053 -0.00059 -0.00050 -0.00061 -0.00041 -0.00031 -0.00042 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00011 -0.00010 -0.00010 -0.00005 -0.00008 -0.00003 -0.00014 -0.00017 -0.00012 -0.00016 -0.00020 -0.00015 -0.00010 -0.00013 -0.00009 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00005 -0.00052 -0.00054 -0.00049 -0.00052 -0.00054 -0.00049 -0.00059 -0.00061 -0.00056 -0.00033 -0.00040 -0.00033 -0.00031 -0.00038 -0.00031 -0.00030 -0.00036 -0.00030 -0.00006 0.00002 0.00010 -0.00002 -0.00002 0.00014 -0.00002 0.00000 -0.00007 0.00006 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00008 -0.00001 0.00003 -0.00001 0.00008 0.00004 0.00004 0.00017 -0.00006 -0.00007 -0.00004 0.00004 -0.00003 -0.00006 0.00004 0.00008 -0.00016 -0.00003 0.00017 0.00015 0.00016 -0.00007 -0.00012 -0.00002 -0.00012 -0.00006 0.00004 -0.00005 0.00003 0.00002 0.00002 0.00006 -0.00004 -0.00018 -0.00005 0.00024 -0.00004 0.00005 -0.00019 -0.00005 0.00021 -0.00001 -0.00001 -0.00002 0.00001 0.00009 -0.00003 0.00001 -0.00005 -0.00131 -0.00110 -0.00134 -0.00129 -0.00108 -0.00132 -0.00142 -0.00120 -0.00145 -0.00101 -0.00099 -0.00097 -0.00102 -0.00099 -0.00098 -0.00098 -0.00095 -0.00094 -0.00066 -0.00070 -0.00087 -0.00051 -0.00055 -0.00072 -0.00051 -0.00055 -0.00072 -0.00004 0.00013 -0.00003 -0.00022 -0.00005 -0.00021 -0.00018 -0.00001 -0.00017 -0.00224 -0.00229 -0.00220 -0.00235 -0.00240 -0.00231 -0.00227 -0.00232 -0.00223 -0.00072 -0.00073 -0.00082 -0.00050 -0.00052 -0.00061 -0.00071 -0.00073 -0.00082 0.00007 0.00002 -0.00004 0.00006 0.00004 0.00008 -0.00001 0.00001 -0.00007 0.00007 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00010 -0.00002 0.00003 0.00000 0.00010 0.00004 0.00004 0.00010 -0.00002 -0.00007 -0.00009 -0.00002 0.00009 -0.00016 0.00015 0.00020 -0.00024 -0.00007 0.00017 0.00018 0.00017 -0.00013 -0.00012 0.00002 -0.00013 -0.00019 -0.00003 -0.00018 0.00014 0.00014 0.00012 0.00002 0.00008 -0.00008 -0.00011 0.00019 -0.00010 0.00001 -0.00011 0.00006 0.00017 -0.00005 -0.00007 -0.00005 -0.00003 0.00009 -0.00003 0.00004 -0.00003 -0.00182 -0.00152 -0.00186 -0.00188 -0.00158 -0.00193 -0.00182 -0.00152 -0.00187 -0.00106 -0.00102 -0.00100 -0.00104 -0.00100 -0.00099 -0.00109 -0.00105 -0.00104 -0.00070 -0.00078 -0.00090 -0.00065 -0.00072 -0.00085 -0.00067 -0.00074 -0.00087 -0.00014 0.00000 -0.00012 -0.00021 -0.00007 -0.00019 -0.00014 0.00000 -0.00012 -0.00276 -0.00283 -0.00270 -0.00286 -0.00294 -0.00280 -0.00285 -0.00293 -0.00279 -0.00105 -0.00113 -0.00116 -0.00081 -0.00089 -0.00092 -0.00101 -0.00109 -0.00112 3.80132 2.93773 2.89406 2.88893 2.88886 2.91234 2.08824 2.08818 2.91388 2.08655 2.08668 2.07993 2.07990 2.08000 2.07623 2.08011 2.08017 2.07622 2.08007 2.08006 2.08092 2.08083 1.88165 1.93501 1.93419 1.90045 1.90014 1.91156 2.01232 1.84454 1.84516 1.93345 1.93249 1.88928 1.90957 1.94451 1.94613 1.88936 1.88918 1.88335 1.90463 1.90531 1.90498 1.91581 1.91704 1.91593 1.91355 1.89786 1.90419 1.91185 1.91953 1.91669 1.91376 1.90421 1.89798 1.91914 1.91176 1.91682 1.90992 1.84295 1.84317 1.96737 1.96715 1.92480 -3.13581 1.00582 -0.99501 -1.05710 3.08453 1.08370 1.06952 -1.07204 -3.07287 1.04776 -3.14158 -1.04739 -1.05284 1.04100 3.13520 -3.13599 -1.04215 1.05205 1.14470 -3.04862 -0.95842 -3.07113 -0.98126 1.10895 -0.99511 1.09476 -3.09822 -1.15154 0.95125 3.04170 3.06496 -1.11544 0.97501 0.98875 3.09154 -1.10120 -3.13348 1.06121 -1.04420 -1.04007 -3.12856 1.04921 1.05620 -1.03229 -3.13770 -3.13693 -1.09181 1.10099 -1.01484 1.03029 -3.06010 1.02230 3.06742 -1.02297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000014 0.008126 0.002222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.958125e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 6 7 4 9 10 8 11 12 13 14 15 16 17 18 19 20 21 22 23 2.0115 1.5546 1.5315 1.5287 1.5287 1.5411 1.1051 1.105 1.542 1.1041 1.1042 1.1007 1.1006 1.1007 1.0987 1.1007 1.1008 1.0987 1.1007 1.1007 1.1012 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 2 2 2 4 4 9 3 3 3 8 8 11 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 1 1 1 4 4 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 7 6 7 7 4 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 22 23 22 23 23 107.8052 110.8691 110.8251 108.8931 108.8709 109.519 115.307 105.6755 105.7085 110.7924 110.7273 108.2377 109.4005 111.4028 111.5126 108.2591 108.2407 107.9154 109.1383 109.1679 109.1577 109.7599 109.8301 109.7677 109.637 108.7347 109.1068 109.5472 109.97 109.8241 109.6502 109.1095 108.7427 109.9492 109.5385 109.8301 109.4333 105.5947 105.6007 112.7237 112.7068 110.2845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 4 9 10 4 9 10 4 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 8 11 12 8 11 12 8 11 12 1 22 23 1 22 23 1 22 -179.5642 57.716 -56.9032 -60.4592 176.8211 62.2019 61.3832 -61.3365 -175.9557 60.0925 -179.941 -59.9533 -60.2639 59.7026 179.6903 -179.6167 -59.6502 60.3375 65.6267 -174.6287 -54.8617 -175.9252 -56.1806 63.5864 -56.977 62.7676 -177.4654 -65.9702 54.5024 174.2831 175.6216 -63.9057 55.8749 56.6596 177.1323 -63.0871 -179.3774 60.9653 -59.6739 -59.4277 -179.085 60.2758 60.6793 -58.978 -179.6172 -179.6729 -62.4911 63.1481 -58.0994 59.0823 -175.2784 58.631 175.8128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 165.97489999999993 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/CRV:8.4/rA:23BrN4CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.318766 0.000000 4.239629 1.521946 0.000000 2.846543 2.479946 1.521389 0.000000 6.660415 1.521989 2.485337 3.826309 0.000000 5.461418 1.521893 2.485180 2.893620 2.485335 0.000000 5.500967 1.521858 2.485384 2.921940 2.485228 2.485261 0.000000 1.946795 3.835797 2.501662 1.518930 4.986790 4.304175 4.297264 0.000000 4.588955 2.129950 1.096385 2.178771 2.689549 3.425226 2.691426 2.763850 0.000000 4.581550 2.130692 1.096511 2.176090 2.670535 2.712132 3.425480 2.790916 1.784231 0.000000 2.933879 2.758126 2.175357 1.094626 4.153311 2.549961 3.348132 2.121653 3.092616 2.515975 0.000000 2.958554 2.734716 2.183047 1.093712 4.155903 3.255280 2.558656 2.120184 2.554401 3.095522 1.764182 0.000000 6.831638 2.136374 2.699984 4.093073 1.094022 2.698154 3.428310 5.096472 3.033422 2.418935 4.296909 4.665517 0.000000 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2.426005 3.005774 3.071815 2.527256 3.751875 1.796502 1.801406 0.000000 2.539636 4.284137 2.815579 2.214077 5.162195 4.689475 5.138107 1.101158 3.164162 2.619060 2.527448 3.099353 4.992042 6.172212 5.300316 4.543148 5.784559 4.454273 5.000085 5.230907 6.158418 0.000000 2.539689 4.281301 2.820651 2.213826 5.167459 5.139372 4.668931 1.101104 2.614820 3.186860 3.099017 2.523561 5.317658 6.173409 4.994127 4.991492 6.156283 5.247798 4.520360 4.424777 5.764811 1.807118 0.000000 3.7533420 0.3886858 0.3840072 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= 111 111 111 111 111 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3003 NPrTT= 14226 LenC2= 2967 LenP2D= 10619. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 4.07D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 111 111 111 111 111 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -304.940279016441 -304.974253427435 -0.033974410995 -305.095246516882 -0.120993089447 -305.098675437397 -0.003428920515 -305.100546749002 -0.001871311605 -305.100579371964 -0.000032622962 -305.100591455657 -0.000012083693 -305.100591539200 -0.000000083543 -305.100591552387 -0.000000013187 -305.100591553102 -0.000000000716 -305.100591553128 -0.000000000025 -305.100591553118 0.000000000010 -305.100591553 12 2.949913204937e+02 -1.485084218412e+03 4.875620179653e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20356544. IVT= 57113 IEndB= 57113 NGot= 2818572288 MDV= 2799192740 LenX= 2799192740 LenY= 2799179978 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.83934393e+00 -2.47090547e-01 5.75792253e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017349790 0.012330315 -0.000229391 -0.003690739 0.002851062 -0.000336076 0.003863615 0.004724356 -0.000551692 0.010287295 -0.002408922 0.001311048 0.002801074 0.001968622 -0.000133130 -0.008950224 0.002112329 -0.000520688 -0.009166680 0.002122513 0.000191534 -0.005405103 -0.012706969 0.000238652 -0.000818693 -0.003327174 -0.003723232 -0.000755196 -0.002872698 0.003961865 -0.000019198 0.002727456 0.004488253 -0.000578978 0.002734934 -0.005039104 -0.001310040 -0.003182083 0.003147240 -0.004230606 0.000670825 -0.000096708 -0.001379049 -0.003656299 -0.002653341 0.002806549 0.000852107 0.001159863 -0.003982024 0.001883278 0.001582914 0.001356334 -0.000494202 0.004087554 0.002977933 0.000743130 -0.001182941 0.001305802 -0.001106258 -0.004063520 -0.003886823 0.001540443 -0.001694094 0.000670946 -0.003814028 0.004110895 0.000754017 -0.003692737 -0.004055901 0.017349790 0.004405031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -305.107366490696 -305.107389312402 -0.000022821706 -305.107389392971 -0.000000080570 -305.107389401643 -0.000000008672 -305.107389411857 -0.000000010214 -305.107389412151 -0.000000000294 -305.107389412165 -0.000000000014 -305.107389412166 -0.000000000001 -305.107389412 8 2.946039730978e+02 -1.470195361606e+03 4.804385058151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20354811. IVT= 57113 IEndB= 57113 NGot= 2818572288 MDV= 2799192740 LenX= 2799192740 LenY= 2799179978 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= 6216 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 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 -14.304136 -10.126180 -10.116755 -10.115089 -10.115062 -10.080422 -10.069619 -1.101937 -0.902170 -0.854591 -0.851105 -0.850897 -0.791752 -0.732514 -0.695874 -0.644553 -0.644421 -0.630285 -0.594082 -0.565321 -0.553234 -0.536180 -0.530318 -0.529610 -0.529105 -0.523464 -0.520803 -0.492057 -0.464657 -0.449886 -0.351135 -0.348268 -0.175644 -0.149223 -0.102533 -0.098779 -0.098652 -0.083456 -0.072217 -0.070875 -0.065643 -0.037936 -0.036399 -0.029019 -0.020603 -0.018093 -0.015346 -0.013957 -0.009802 0.016859 0.028310 0.032554 0.048393 0.049748 0.058939 0.060109 0.073813 0.089571 0.112979 0.116367 0.134808 0.140395 0.140920 0.155451 0.164141 0.174381 0.174769 0.199546 0.220321 0.247678 0.263192 0.281006 0.292749 0.302017 0.314672 0.366068 0.366973 0.398377 0.465092 0.516155 0.561357 0.623990 0.689203 0.743596 0.750382 0.754667 0.825776 0.839689 0.864930 0.869646 0.886505 0.897832 0.956035 0.963524 0.979686 0.997528 1.001023 1.039902 1.058863 1.080590 1.133011 1.194853 1.371215 6.506919 22.291515 22.366846 22.396832 22.399571 22.431103 22.496020 31.267137 22.050395 15.957679 15.955974 15.955844 15.956209 15.958737 15.956788 1.789648 1.268087 1.017287 1.364236 1.428962 1.261813 1.463899 1.253494 1.184881 1.207682 1.273862 0.941353 1.035638 1.065044 1.215240 1.205459 1.123624 1.182138 1.264168 1.104352 1.258360 1.078968 1.052066 0.747843 0.722255 1.484119 1.486765 1.547300 1.614895 1.679888 1.759675 0.849576 1.113565 0.758753 0.846749 0.980979 0.751227 1.136166 1.047106 1.327957 1.153123 0.682604 1.141947 1.017459 1.388022 1.368318 1.424395 1.106765 1.354727 1.553064 1.293557 1.409015 1.242429 1.059266 1.807435 1.692951 1.462054 1.611587 1.440089 1.563928 0.855647 1.846247 1.226174 1.331510 1.910911 1.408271 1.731731 2.090181 1.027364 1.291408 1.450630 2.380269 2.269424 2.265859 2.248826 2.933287 3.029467 3.095948 3.114346 3.012286 3.071427 2.630276 2.765963 2.556736 2.677142 2.565012 2.578368 2.661381 2.583383 2.591292 2.564788 2.659184 2.554054 2.667492 3.092718 4.114193 3.113271 57.386492 57.402520 57.398054 57.397774 57.397980 57.376922 80.069318 2.946039730978D+02 PT494.200S Sat Sep 2 18:13:43 2017 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 Br N C C C C C C H H H H H H H H H H H H H H H 0.096350 -0.082797 -0.385109 -0.346965 -0.544041 -0.568960 -0.564596 -0.751729 0.281629 0.282191 0.269562 0.267444 0.271707 0.268875 0.271636 0.280864 0.267074 0.278677 0.277202 0.277999 0.267523 0.292259 0.293205 1.00000 -10.08042 -10.06962 -1.10194 -0.90217 -0.85459 -0.85111 -0.85090 -0.79175 -0.73251 -0.69587 -0.64455 -0.64442 -0.63028 -0.59408 -0.56532 -0.55323 -0.53618 -0.53032 -0.52961 -0.52911 -0.52346 -0.52080 -0.49206 -0.46466 -0.44989 -0.35113 -0.34827 -0.17564 -0.14922 -0.10253 -0.09878 -0.09865 -0.08346 -0.07222 -0.07088 -0.06564 -0.03794 -0.03640 -0.02902 -0.02060 -0.01809 -0.01535 -0.01396 -0.00980 0.01686 0.02831 0.03255 0.04839 0.04975 0.05894 0.06011 0.07381 0.08957 0.11298 0.11637 0.13481 0.14040 0.14092 0.15545 0.16414 0.17438 0.17477 0.19955 0.22032 0.24768 0.26319 0.28101 0.29275 0.30202 0.31467 0.36607 0.36697 0.39838 0.46509 0.51615 0.56136 0.62399 0.68920 0.74360 0.75038 0.75467 0.82578 0.83969 0.86493 0.86965 0.88651 0.89783 0.95604 0.96352 0.97969 0.99753 1.00102 1.03990 1.05886 1.08059 1.13301 1.19485 1.37121 6.50692 22.29151 22.36685 22.39683 22.39957 22.43110 22.49602 31.26714 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 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 -14.30414 -10.12618 -10.11675 -10.11509 -10.11506 -10.08042 -10.06962 -1.10194 -0.90217 -0.85459 -0.85111 -0.85090 -0.79175 -0.73251 -0.69587 -0.64455 -0.64442 -0.63028 -0.59408 -0.56532 -0.55323 -0.53618 -0.53032 -0.52961 -0.52911 -0.52346 -0.52080 -0.49206 -0.46466 -0.44989 -0.35113 -0.34827 -0.17564 -0.14922 -0.10253 -0.09878 -0.09865 -0.08346 -0.07222 -0.07088 -0.06564 -0.03794 -0.03640 -0.02902 -0.02060 -0.01809 -0.01535 -0.01396 -0.00980 0.01686 0.02831 0.03255 0.04839 0.04975 0.05894 0.06011 0.07381 0.08957 0.11298 0.11637 0.13481 0.14040 0.14092 0.15545 0.16414 0.17438 0.17477 0.19955 0.22032 0.24768 0.26319 0.28101 0.29275 0.30202 0.31467 0.36607 0.36697 0.39838 0.46509 0.51615 0.56136 0.62399 0.68920 0.74360 0.75038 0.75467 0.82578 0.83969 0.86493 0.86965 0.88651 0.89783 0.95604 0.96352 0.97969 0.99753 1.00102 1.03990 1.05886 1.08059 1.13301 1.19485 1.37121 6.50692 22.29151 22.36685 22.39683 22.39957 22.43110 22.49602 31.26714 -0.00006 -0.00021 -0.00009 -0.00006 -0.00008 0.00007 -0.00014 0.00073 0.19081 0.39176 0.15120 -0.00733 0.31507 -0.17515 -0.15292 0.02096 -0.06486 0.01306 -0.00099 -0.02009 0.00008 -0.04512 0.00025 0.00016 -0.00027 -0.06732 0.00032 -0.04426 -0.00052 0.10325 -0.00509 0.00002 0.14290 -0.08043 0.00842 -0.02427 -0.00858 -0.07306 0.03964 0.01249 -0.00052 -0.02012 -0.02926 0.00028 -0.00270 0.03371 -0.00210 0.00173 -0.00333 -0.00038 -0.04827 -0.02908 -0.02010 -0.00166 0.02316 0.00074 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-0.09803 -0.22973 0.56798 0.70584 -0.19981 -0.70697 1.26601 1.34228 0.70736 -0.31808 -0.60241 -0.33872 -0.21898 0.02334 -0.18210 -0.22313 0.05610 0.77791 0.90156 0.26882 -0.07186 -0.55489 -1.35979 -0.14782 0.11478 -0.17476 0.50005 -0.24301 0.15256 0.13614 0.05817 -0.20260 0.72960 -0.47949 0.26340 0.72492 0.17166 -0.05781 -1.06783 -1.26983 -0.65614 -0.01399 -0.66067 -0.30484 -0.48992 -0.37535 2.04857 0.37521 -0.99042 0.21513 -0.31352 -0.17036 0.04722 -0.23786 -0.11876 -0.17149 -0.04213 -0.08764 -0.00172 -0.01108 0.13001 0.06620 0.00255 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21692 0.77382 1.04621 1.22166 1.37578 0.27542 0.41878 0.53935 0.02094 0.01796 0.01944 1.15948 0.83084 0.83136 0.77272 0.99409 0.99289 0.99331 0.19925 0.17374 0.16661 1.17441 0.81408 0.73746 0.64560 0.76025 0.86324 0.97765 0.00119 0.08980 0.25878 1.17426 0.81421 0.72451 0.62727 0.82744 0.89342 0.95569 0.03200 0.13868 0.17308 1.17431 0.81420 0.73927 0.70698 0.81832 0.86180 0.98715 0.10722 0.12875 0.20270 1.17429 0.81423 0.73853 0.71222 0.98736 0.87704 0.80799 0.20412 0.14013 0.09629 1.17429 0.81423 0.73853 0.71183 0.98672 0.91098 0.77467 0.20398 0.16091 0.07548 1.17440 0.81421 0.71855 0.83964 0.75789 0.86127 0.97888 0.09285 0.15423 0.30786 0.51059 0.22269 0.51060 0.22240 0.51036 0.23120 0.51035 0.23196 0.50665 0.22286 0.50624 0.22475 0.50662 0.22283 0.50770 0.21468 0.50630 0.22747 0.50681 0.22201 0.50768 0.21557 0.50684 0.22204 0.50631 0.22726 0.50806 0.20271 0.50809 0.20249 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 Br N C C C C C C H H H H H H H H H H H H H H H 0.073718 -0.114296 -0.322452 -0.360562 -0.540686 -0.552200 -0.551621 -0.699790 0.266716 0.266999 0.258441 0.257692 0.270487 0.269013 0.270550 0.277620 0.266230 0.271179 0.276757 0.271125 0.266433 0.289227 0.289420 1.00000 -2.91176805e+00 -1.93791549e-01 1.34384884e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4010 -0.4926 0.0342 7.4174 -46.2160 -51.5050 -52.5685 -2.2580 0.1107 -0.0295 3.8805 -1.4085 -2.4720 -2.2580 0.1107 -0.0295 -163.7518 -6.5777 1.6804 -40.2469 -0.1482 0.6228 -45.1842 -2.1026 0.6015 -0.1927 -2285.9997 -270.4491 -222.1606 29.3702 4.3787 -7.9408 2.4059 7.0419 0.0785 -407.9469 -433.1566 -74.7380 -1.5135 1.3869 -7.7442 0 -305.1073894 3.821E-9 2.585E-5 2.8850649,-1.0471889,-1.837876,-1.6787489,0.0823371,-0.0219372 C01 [X(C6H15Br1N1)] -2.688748 -0.1785427 0.0211447 @ -0.000027032 -0.000019618 0.000007285 -0.000004335 -0.000024957 -0.000000006 -0.000057996 -0.000072499 -0.000003517 0.000011611 -0.000051234 0.000003205 -0.000037914 0.000016617 -0.000004099 0.000051209 -0.000010747 0.000054566 0.000048571 0.000002784 -0.000041363 0.000050341 0.000075975 0.000000610 0.000013900 0.000026338 -0.000020707 0.000024439 0.000001507 -0.000002217 0.000006581 0.000027641 0.000014388 0.000007097 0.000011889 -0.000009384 0.000016990 0.000005303 -0.000004603 0.000010764 0.000012671 -0.000003886 0.000013444 0.000017835 -0.000019062 -0.000000229 0.000002132 -0.000008356 -0.000026907 0.000019177 0.000013776 -0.000026632 -0.000022266 -0.000011207 0.000001988 0.000020144 0.000024086 -0.000017009 -0.000003469 0.000013920 -0.000026412 0.000027464 -0.000001503 -0.000014489 -0.000032825 0.000009577 -0.000017980 -0.000029863 -0.000011502 165.97489999999993 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/CRV:8.4/rA:23BrN4CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000151146 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H15BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.97489999999993 1 1 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/CRV:8.4/rA:23BrN4CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15057.inp" -scrdir="/scratch/" chk=000151146-Freq.chk nprocshared=8 mem=21GB #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 000151146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 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 2 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 (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| 0.000101 0.000033 0.028656 0.010223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.460185e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.0454823944 111 247 111 32 32 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 23 23 23 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 0 165.97489999999993 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/CRV:8.4/rA:23BrN4CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.527400 0.000000 4.317594 1.554572 0.000000 2.913422 2.615322 1.541102 0.000000 6.790825 1.531495 2.493630 3.914239 0.000000 5.798358 1.528724 2.539072 3.102452 2.489714 0.000000 5.805817 1.528699 2.538378 3.110594 2.489347 2.497112 0.000000 2.011535 3.945251 2.516244 1.542000 5.002057 4.503725 4.499497 0.000000 4.641267 2.136854 1.105052 2.192078 2.643869 3.457807 2.731112 2.763161 0.000000 4.642109 2.137269 1.105011 2.191222 2.637361 2.739840 3.457169 2.772434 1.790669 0.000000 3.022393 2.904140 2.199078 1.104117 4.280010 2.805043 3.525777 2.159561 3.115439 2.546075 0.000000 3.027330 2.896109 2.200523 1.104203 4.280828 3.496644 2.805871 2.159385 2.556909 3.115894 1.785610 0.000000 6.923293 2.159209 2.709838 4.161876 1.100652 2.716741 3.446532 5.071124 2.989485 2.379412 4.413287 4.768603 0.000000 7.663835 2.159586 3.457979 4.752199 1.100645 2.712491 2.711609 5.970730 3.654430 3.650341 4.999888 4.996582 1.800548 0.000000 6.927277 2.159484 2.708950 4.165912 1.100686 3.446996 2.717224 5.067779 2.385239 2.977418 4.771449 4.426866 1.801356 1.800662 0.000000 5.195072 2.161710 2.819789 2.794493 3.448487 1.098685 2.706224 4.240749 3.803742 3.183022 2.242555 3.042940 3.739295 3.700726 4.289245 0.000000 6.829936 2.151609 3.485091 4.130179 2.675899 1.100695 2.741276 5.571799 4.267847 3.703606 3.845264 4.377058 3.008975 2.429559 3.688649 1.796629 0.000000 5.901979 2.156476 2.723998 3.367055 2.743816 1.100787 3.451301 4.533526 3.706802 2.464888 2.957720 4.041885 2.508066 3.100486 3.743070 1.801372 1.801407 0.000000 5.207037 2.161847 2.822054 2.806836 3.448141 2.703862 1.098674 4.240511 3.175215 3.808952 3.084731 2.237996 4.288845 3.698531 3.740862 2.446898 3.063830 3.705205 0.000000 5.908945 2.156447 2.720287 3.375298 2.746136 3.451158 1.100729 4.521459 2.451743 3.700119 4.067436 2.972105 3.744930 3.103369 2.511615 3.705208 3.751060 4.284682 1.801085 0.000000 6.838181 2.151672 3.484386 4.137765 2.673056 2.744097 1.100670 5.569087 3.695345 4.267120 4.406966 3.843192 3.686115 2.426005 3.005775 3.071815 2.527256 3.751874 1.796501 1.801406 0.000000 2.539636 4.284137 2.815580 2.214076 5.162195 4.689474 5.138106 1.101157 3.164162 2.619060 2.527448 3.099353 4.992042 6.172211 5.300316 4.543148 5.784559 4.454273 5.000085 5.230907 6.158417 0.000000 2.539689 4.281300 2.820651 2.213826 5.167459 5.139372 4.668931 1.101103 2.614819 3.186859 3.099017 2.523561 5.317657 6.173408 4.994127 4.991491 6.156283 5.247797 4.520360 4.424777 5.764811 1.807117 0.000000 C6H15BrN(1+) 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 0 165.97489999999993 AuxInfo=1/0/N:5,6,7,4,8,3,1,2/E:(1,2,3)/CRV:8.4/rA:23BrN4CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s1s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.7533414 0.3886858 0.3840071 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= 3003 NPrTT= 14226 LenC2= 2967 LenP2D= 10619. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 4.07D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 111 111 111 111 111 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -304.954062406759 -304.981255104871 -0.027192698112 -305.101399818875 -0.120144714004 -305.105249361579 -0.003849542704 -305.107381406093 -0.002132044514 -305.107396608538 -0.000015202445 -305.107408323025 -0.000011714487 -305.107408428267 -0.000000105242 -305.107408443015 -0.000000014748 -305.107408444200 -0.000000001186 -305.107408444230 -0.000000000030 -305.107408444231 -0.000000000001 -305.107408444 12 2.946039091579e+02 -1.470195295457e+03 4.804384954601e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=20354999. IVT= 57301 IEndB= 57301 NGot= 2818572288 MDV= 2799192552 LenX= 2799192552 LenY= 2799179790 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571943 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20355621. 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.51D-15 1.39D-09 XBig12= 9.94D+01 5.86D+00. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.51D-15 1.39D-09 XBig12= 9.96D+00 8.03D-01. 69 vectors produced by pass 2 Test12= 3.51D-15 1.39D-09 XBig12= 3.40D-02 2.39D-02. 69 vectors produced by pass 3 Test12= 3.51D-15 1.39D-09 XBig12= 5.06D-06 3.19D-04. 20 vectors produced by pass 4 Test12= 3.51D-15 1.39D-09 XBig12= 2.22D-10 2.53D-06. 3 vectors produced by pass 5 Test12= 3.51D-15 1.39D-09 XBig12= 6.57D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 302 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.614 -8.058 72.387 0.020 0.001 65.287 154.979 -20.104 117.882 0.013 -0.003 103.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455.600S Sat Sep 2 18:14:46 2017 -14.30414 -10.12618 -10.11676 -10.11509 -10.11506 -10.08042 -10.06962 -1.10194 -0.90217 -0.85459 -0.85111 -0.85089 -0.79175 -0.73251 -0.69587 -0.64455 -0.64442 -0.63029 -0.59408 -0.56532 -0.55323 -0.53618 -0.53032 -0.52961 -0.52910 -0.52346 -0.52080 -0.49206 -0.46466 -0.44989 -0.35114 -0.34827 -0.17564 -0.14923 -0.10253 -0.09878 -0.09865 -0.08346 -0.07222 -0.07088 -0.06564 -0.03794 -0.03640 -0.02902 -0.02060 -0.01810 -0.01535 -0.01396 -0.00980 0.01686 0.02831 0.03255 0.04839 0.04975 0.05894 0.06011 0.07381 0.08957 0.11297 0.11636 0.13481 0.14039 0.14092 0.15545 0.16414 0.17438 0.17477 0.19955 0.22032 0.24768 0.26319 0.28100 0.29275 0.30202 0.31466 0.36607 0.36696 0.39837 0.46508 0.51615 0.56133 0.62399 0.68920 0.74360 0.75038 0.75467 0.82577 0.83969 0.86493 0.86964 0.88651 0.89783 0.95603 0.96352 0.97969 0.99753 1.00102 1.03990 1.05886 1.08059 1.13301 1.19485 1.37120 6.50692 22.29151 22.36685 22.39683 22.39957 22.43110 22.49602 31.26714 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 Br N C C C C C C H H H H H H H H H H H H H H H 0.073724 -0.114353 -0.322348 -0.360666 -0.540705 -0.552228 -0.551623 -0.699784 0.266708 0.266989 0.258458 0.257716 0.270502 0.269016 0.270555 0.277639 0.266242 0.271184 0.276775 0.271131 0.266423 0.289225 0.289422 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br N C C C C C C 0.073724 -0.114353 0.211349 0.155508 0.269368 0.262836 0.262705 -0.121137 1.00000 -5.06895071e+00 2.43608881e-01 -5.19828870e-04 1.10614052e+02 -8.05782036e+00 7.23870078e+01 2.02316378e-02 1.32877033e-03 6.52868708e+01 -0.0007 -0.0006 -0.0006 7.4353 10.2476 20.3027 43.0601 73.9139 96.4219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9473 73.8030 96.4002 117.7610 203.1242 203.7950 271.8331 273.6212 287.3838 345.0058 375.6582 431.5291 445.5371 496.4425 629.1931 739.9102 760.2119 831.7403 873.7624 927.6251 936.9805 1023.5092 1038.4213 1046.1873 1049.9796 1090.2995 1112.6429 1161.2833 1213.9489 1234.5563 1243.2393 1250.6929 1296.6904 1322.6632 1323.6814 1374.7800 1424.0892 1426.6712 1448.1956 1455.4354 1456.6300 1462.1165 1468.8014 1471.0152 1481.3644 1488.7177 1490.3724 1503.0078 3012.4016 3020.1872 3025.6530 3029.2947 3032.6290 3052.9415 3071.7700 3095.0922 3136.2513 3141.9591 3143.2200 3145.5886 3148.3213 3156.2052 3159.8600 2.4283 2.3359 4.5128 1.7987 3.9530 1.2332 1.5098 1.1084 1.5855 2.2172 2.6303 2.2658 2.7713 2.7905 5.0350 4.1400 1.0924 1.3154 3.3618 2.5523 2.8523 1.2551 3.0931 1.1991 3.4397 1.1607 1.4655 1.3019 1.5547 1.6818 1.3578 1.7845 1.1861 1.3003 1.1989 1.2896 1.1489 1.1436 1.0964 1.0455 1.0793 1.1145 1.0401 1.0669 1.0880 1.0526 1.0580 1.0582 1.0596 1.0566 1.0331 1.0323 1.0340 1.0566 1.1051 1.1073 1.1114 1.1055 1.1059 1.1053 1.1053 1.1053 1.1048 0.0026 0.0075 0.0247 0.0147 0.0961 0.0302 0.0657 0.0489 0.0771 0.1555 0.2187 0.2486 0.3241 0.4052 1.1744 1.3354 0.3720 0.5362 1.5122 1.2940 1.4754 0.7747 1.9651 0.7732 2.2343 0.8130 1.0689 1.0345 1.3499 1.5103 1.2365 1.6447 1.1750 1.3403 1.2376 1.4360 1.3728 1.3714 1.3548 1.3049 1.3493 1.4038 1.3220 1.3602 1.4067 1.3745 1.3846 1.4085 5.6655 5.6786 5.5721 5.5813 5.6027 5.8021 6.1440 6.2497 6.4410 6.4301 6.4373 6.4438 6.4548 6.4870 6.4991 0.9167 0.0073 2.5928 0.0122 4.5926 0.3982 0.2118 0.0062 0.1438 0.1054 0.6410 0.0944 2.3708 1.4990 12.3832 5.4613 13.9337 0.0334 33.1295 17.6051 17.5755 0.7491 0.7145 0.0220 11.8735 0.5918 2.2342 0.6439 1.7712 0.8454 14.5481 3.3640 2.2755 34.5446 0.4552 4.2049 16.1806 21.9853 2.1210 1.2858 0.2855 10.9919 1.0988 0.2097 0.9819 40.1418 64.1443 85.9979 4.9715 9.1662 4.0780 2.5791 1.5188 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