Gaussian 09 GINC-KIMIK2070 CBGUSER 000102899 EM64L-G09RevD.01 30-Jul-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 269.8963999999999 0 1 AuxInfo=1/0/N:10,8,7,9,13,11,14,12,2,1,3,4,6,5/E:(11,12)/CRV:5.3,7.3,8.3,13.1/rA:24ClClClClOO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s5s6s11;s2s11;s3s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30284.inp" -scrdir="/scratch/" chk=000102899.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 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 (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 1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 11 13 14 14 9 12 12 8 9 15 16 10 17 18 19 20 21 22 23 12 13 24 14 1.786 1.7536 1.7377 1.7355 1.4309 1.3684 1.224 1.5259 1.5221 1.0972 1.0974 1.5203 1.0963 1.0961 1.0964 1.0962 1.0946 1.0948 1.0945 1.5182 1.5107 1.0929 1.3477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 8 9 9 15 7 7 7 10 10 17 5 5 5 7 7 19 8 8 8 21 21 22 1 1 1 12 12 13 5 5 6 2 2 11 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 12 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 12 13 24 13 24 24 6 11 11 11 14 14 4 13 13 115.5538 111.6762 110.3083 110.2644 109.406 109.1986 105.8112 111.5022 109.8867 109.854 109.0402 109.2422 107.2125 108.8548 109.1724 109.2818 110.1155 110.1093 109.2867 111.0114 110.9888 110.2678 108.3099 108.0709 108.0858 109.4791 110.9739 104.8051 111.1088 106.6887 113.4931 125.4263 109.0091 125.5581 114.2439 120.3416 125.4032 114.6672 122.9741 122.3587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 13 13 24 24 1 1 12 12 24 24 2 2 11 11 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 9 9 9 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 7 19 20 6 11 10 17 18 10 17 18 10 17 18 5 19 20 5 19 20 5 19 20 21 22 23 21 22 23 21 22 23 5 6 5 6 5 6 2 14 2 14 2 14 3 4 3 4 179.9963 59.7649 -59.7145 0.002 -179.1134 178.2367 57.214 -60.5082 -59.8703 179.107 61.3848 56.6382 -64.3844 177.8934 -179.3499 -59.7031 60.8732 58.2386 177.8854 -61.5383 -57.1374 62.5094 -176.9143 -60.3382 60.1792 179.9226 61.1771 -178.3055 -58.5621 178.0513 -61.4313 58.312 -173.5566 7.3294 63.5191 -115.5949 -60.6639 120.2221 -63.9428 117.2848 58.1166 -120.6558 178.3453 -0.4272 0.734 -179.312 179.4371 -0.609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 7260 NPrTT= 34250 LenC2= 6057 LenP2D= 18425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.23D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00374 0.00450 0.00494 0.00505 0.00774 0.01699 0.02102 0.02745 0.03635 0.03710 0.04131 0.04418 0.04897 0.04919 0.05219 0.05416 0.05577 0.05610 0.05666 0.06497 0.08165 0.08321 0.10990 0.11529 0.12056 0.12187 0.13553 0.15995 0.16007 0.16038 0.17627 0.18806 0.21513 0.21899 0.21970 0.22204 0.23428 0.24812 0.25010 0.25035 0.25510 0.26386 0.26723 0.28836 0.29823 0.30094 0.30216 0.30504 0.31315 0.32226 0.33841 0.33986 0.34050 0.34092 0.34108 0.34137 0.34258 0.34280 0.34330 0.34674 0.35214 0.38240 0.51376 0.57077 0.93795 RFO step: Lambda=-1.87915154D-08. 1 2 0.00075732 0.00000050 0.00000031 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.56530 3.42402 3.37644 3.41384 2.83745 2.62150 2.34708 2.92588 2.88561 2.09148 2.09133 2.91702 2.09527 2.09538 2.08894 2.08956 2.08992 2.09009 2.08794 2.92263 2.82844 2.08105 2.56790 2.02850 1.94414 1.91578 1.91689 1.91081 1.90675 1.86786 1.95866 1.91094 1.91164 1.91105 1.91144 1.85735 1.87051 1.88525 1.88362 1.96422 1.96426 1.89274 1.93758 1.93816 1.94174 1.87972 1.88207 1.88199 1.90983 1.92557 1.82919 1.98432 1.89162 1.91660 2.18549 1.87481 2.22225 2.00657 2.08886 2.18748 1.98979 2.17088 2.12252 3.04413 0.92364 -1.11942 0.04023 -3.13755 3.12824 1.00238 -1.02809 -1.03570 3.12163 1.09116 1.01336 -1.11251 3.14021 -3.14036 -1.07031 1.07476 1.02069 3.09073 -1.04738 -1.01956 1.05048 -3.08764 -1.05006 1.04067 3.13704 1.07574 -3.11672 -1.02034 3.10616 -1.08630 1.01007 3.11748 -0.06130 0.95590 -2.22287 -1.18044 1.92397 -1.28257 1.83326 0.87044 -2.29691 2.99294 -0.17441 -0.02038 3.12286 -3.13510 0.00815 -0.00004 -0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00018 0.00000 0.00019 -0.00001 -0.00001 -0.00007 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00012 0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00007 0.00000 0.00006 -0.00016 0.00003 0.00002 0.00000 -0.00005 0.00006 0.00004 -0.00005 0.00001 -0.00008 0.00002 0.00006 -0.00015 -0.00018 -0.00017 -0.00002 0.00029 0.00035 0.00038 0.00036 0.00034 0.00037 0.00035 0.00032 0.00035 0.00034 -0.00041 -0.00043 -0.00042 -0.00041 -0.00044 -0.00043 -0.00041 -0.00044 -0.00043 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00097 0.00129 0.00102 0.00134 0.00108 0.00140 0.00015 0.00015 0.00013 0.00013 0.00007 0.00007 0.00006 0.00003 0.00006 0.00003 -0.00009 0.00000 -0.00002 -0.00006 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00007 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00006 -0.00011 0.00006 -0.00005 0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00006 -0.00001 -0.00006 -0.00007 0.00003 0.00004 -0.00004 0.00003 0.00002 -0.00108 -0.00118 -0.00122 0.00023 0.00013 0.00029 0.00026 0.00026 0.00027 0.00024 0.00024 0.00025 0.00022 0.00021 -0.00040 -0.00030 -0.00023 -0.00038 -0.00028 -0.00021 -0.00037 -0.00027 -0.00020 0.00006 0.00007 0.00008 0.00008 0.00008 0.00009 0.00008 0.00009 0.00010 0.00058 0.00048 0.00059 0.00049 0.00059 0.00049 -0.00021 -0.00017 -0.00022 -0.00018 -0.00023 -0.00020 0.00012 0.00008 0.00008 0.00004 -0.00027 0.00000 0.00017 -0.00007 0.00003 -0.00008 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00005 -0.00003 -0.00006 0.00008 0.00004 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00009 0.00009 -0.00010 0.00006 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00007 0.00001 0.00007 -0.00017 0.00001 0.00004 0.00006 -0.00005 0.00000 -0.00003 -0.00001 0.00005 -0.00013 0.00005 0.00008 -0.00124 -0.00136 -0.00139 0.00021 0.00042 0.00064 0.00064 0.00062 0.00061 0.00062 0.00059 0.00057 0.00057 0.00055 -0.00081 -0.00073 -0.00066 -0.00079 -0.00072 -0.00064 -0.00078 -0.00071 -0.00063 0.00008 0.00009 0.00009 0.00007 0.00008 0.00009 0.00009 0.00011 0.00011 0.00155 0.00176 0.00161 0.00183 0.00167 0.00189 -0.00005 -0.00002 -0.00009 -0.00005 -0.00016 -0.00013 0.00017 0.00011 0.00014 0.00007 3.56502 3.42401 3.37661 3.41378 2.83748 2.62142 2.34704 2.92587 2.88557 2.09147 2.09131 2.91698 2.09525 2.09536 2.08891 2.08954 2.08991 2.09008 2.08792 2.92266 2.82850 2.08102 2.56785 2.02858 1.94418 1.91577 1.91687 1.91078 1.90680 1.86784 1.95865 1.91094 1.91164 1.91105 1.91144 1.85737 1.87052 1.88526 1.88354 1.96431 1.96416 1.89281 1.93760 1.93816 1.94173 1.87972 1.88205 1.88200 1.90990 1.92558 1.82926 1.98415 1.89163 1.91663 2.18555 1.87476 2.22224 2.00653 2.08884 2.18753 1.98966 2.17093 2.12260 3.04290 0.92228 -1.12081 0.04045 -3.13713 3.12888 1.00302 -1.02747 -1.03509 3.12224 1.09175 1.01392 -1.11194 3.14076 -3.14116 -1.07105 1.07410 1.01990 3.09002 -1.04802 -1.02034 1.04977 -3.08827 -1.04998 1.04076 3.13714 1.07581 -3.11663 -1.02026 3.10625 -1.08620 1.01018 3.11903 -0.05953 0.95751 -2.22105 -1.17876 1.92586 -1.28263 1.83324 0.87035 -2.29696 2.99278 -0.17454 -0.02021 3.12297 -3.13496 0.00822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.003459 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.935142e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 11 13 14 14 9 12 12 8 9 15 16 10 17 18 19 20 21 22 23 12 13 24 14 1.8867 1.8119 1.7867 1.8065 1.5015 1.3872 1.242 1.5483 1.527 1.1068 1.1067 1.5436 1.1088 1.1088 1.1054 1.1057 1.1059 1.106 1.1049 1.5466 1.4967 1.1012 1.3589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 8 9 9 15 7 7 7 10 10 17 5 5 5 7 7 19 8 8 8 21 21 22 1 1 1 12 12 13 5 5 6 2 2 11 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 12 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 12 13 24 13 24 24 6 11 11 11 14 14 4 13 13 116.2244 111.391 109.7661 109.8299 109.4816 109.249 107.0203 112.223 109.4885 109.5289 109.4951 109.5175 106.4185 107.1722 108.0167 107.9237 112.5413 112.5437 108.4462 111.0152 111.0481 111.2537 107.7001 107.8346 107.8303 109.4254 110.3271 104.8049 113.6933 108.3817 109.8129 125.2192 107.4188 127.3253 114.9678 119.6826 125.3334 114.0063 124.382 121.6116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 13 13 24 24 1 1 12 12 24 24 2 2 11 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 9 9 9 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 7 19 20 6 11 10 17 18 10 17 18 10 17 18 5 19 20 5 19 20 5 19 20 21 22 23 21 22 23 21 22 23 5 6 5 6 5 6 2 14 2 14 2 14 3 4 3 174.416 52.9206 -64.1379 2.3052 -179.7684 179.235 57.4319 -58.9051 -59.341 178.856 62.5189 58.061 -63.7421 179.9209 -179.9291 -61.3244 61.579 58.4814 177.0861 -60.0106 -58.4166 60.1881 -176.9085 -60.164 59.6259 179.7393 61.6353 -178.5748 -58.4614 177.9696 -62.2405 57.8729 178.6183 -3.5121 54.7691 -127.3613 -67.6341 110.2355 -73.4861 105.0382 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|24 H 1S|2S 0.74384 1.22402 0.97427 1.01129 1.08947 0.91942 1.79368 1.79074 1.80361 0.22795 0.22827 0.22716 0.80980 0.77147 0.93567 0.73988 0.68170 0.95005 0.74384 1.22400 0.97495 1.00939 1.09607 0.92529 1.80248 1.80267 1.78263 0.22731 0.22669 0.22856 0.92019 0.92972 0.67183 0.94636 0.89989 0.53655 0.74385 1.22399 0.97484 1.00985 1.10001 0.90389 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0.90683 0.89188 0.78480 0.24832 0.09088 0.04026 0.51616 0.27207 0.51574 0.27187 0.51833 0.27972 0.51848 0.27892 0.51678 0.25570 0.51693 0.25689 0.51503 0.27006 0.51506 0.27102 0.51536 0.26194 0.50413 0.16898 -2.8785 -2.1987 1.0199 3.7630 -105.1945 -120.2656 -106.9776 -2.8862 1.1409 2.3075 5.6181 -9.4530 3.8349 -2.8862 1.1409 2.3075 -188.6982 23.8971 11.2895 -54.3650 17.7308 1.3460 -50.6325 17.2479 4.7266 -0.4381 -4823.4385 -1943.3289 -749.1872 41.6146 15.3375 56.5792 25.5528 15.1263 -11.6248 -1131.0156 -936.2600 -432.2243 6.5083 -7.0197 16.3322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.8963999999999 AuxInfo=1/0/N:10,8,7,9,13,11,14,12,2,1,3,4,6,5/E:(11,12)/CRV:5.3,7.3,8.3,13.1/rA:24ClClClClOO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s5s6s11;s2s11;s3s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561558 0.000000 5.250974 3.266774 0.000000 4.285973 4.466213 3.013690 0.000000 4.041194 3.475548 5.035971 4.386562 0.000000 3.033388 3.849487 6.318875 5.581774 2.335457 0.000000 6.469538 5.181988 6.372022 6.101186 2.437241 4.273778 0.000000 7.783653 6.471526 7.823903 7.638459 3.833936 5.255053 1.548310 0.000000 5.262669 4.512668 6.295041 5.815283 1.501514 2.787298 1.526999 2.540400 0.000000 9.032761 7.417852 8.302303 8.283926 5.003575 6.693175 2.566686 1.543619 3.918877 0.000000 1.886673 2.795136 4.209713 3.187268 2.366620 2.502799 4.777767 6.198947 3.779680 7.331141 0.000000 2.809334 3.165006 5.217350 4.437670 1.387238 1.242024 3.724522 4.980542 2.453536 6.273671 1.546591 0.000000 2.785984 1.811913 2.789467 2.771921 2.847461 3.593535 4.931245 6.414056 4.266420 7.348482 1.496748 2.548059 0.000000 3.742814 2.751013 1.786733 1.806528 3.708249 4.845064 5.493730 7.025185 5.134252 7.742931 2.537585 3.708552 1.358876 0.000000 6.613809 5.627753 6.327830 5.677784 2.656044 4.699651 1.106762 2.186598 2.164235 2.809087 4.836432 3.996131 5.032709 5.386933 0.000000 6.525741 4.648885 5.684794 5.902485 2.651900 4.624279 1.106684 2.187360 2.161182 2.799919 4.793673 3.937472 4.609252 5.075094 1.779528 0.000000 7.880968 6.372724 8.087149 8.178155 4.137021 5.218672 2.184512 1.108770 2.764147 2.180478 6.429813 5.117437 6.607659 7.353934 3.099978 2.544459 0.000000 7.962612 7.120792 8.547818 8.016870 4.145719 5.298402 2.185077 1.108827 2.776518 2.180811 6.467885 5.171740 6.912119 7.572036 2.536024 3.100975 1.775914 0.000000 5.343448 4.308541 6.566094 6.457416 2.122082 2.672077 2.201783 2.834749 1.105420 4.265160 4.087978 2.666502 4.491112 5.519142 3.104942 2.536807 2.603143 3.170492 0.000000 5.444971 5.353277 7.131063 6.246624 2.121116 2.794061 2.202064 2.836957 1.105747 4.274723 4.132109 2.745799 4.922990 5.805062 2.539486 3.102957 3.154907 2.618761 1.793919 0.000000 9.117769 7.097087 7.833765 8.189492 5.155175 6.959043 2.833290 2.197790 4.242286 1.105940 7.387913 6.444408 7.183636 7.500871 3.177322 2.614211 2.543668 3.107066 4.476557 4.832923 0.000000 9.184664 7.774526 8.303273 8.019656 5.157795 7.017400 2.829586 2.198273 4.248071 1.106028 7.416261 6.484293 7.460200 7.708752 2.619986 3.155835 3.107286 2.548523 4.829513 4.498245 1.786112 0.000000 9.949204 8.359804 9.373671 9.373754 5.950141 7.450130 3.530731 2.200009 4.734275 1.104889 8.304502 7.157930 8.374945 8.820858 3.821986 3.817860 2.526305 2.522961 4.956658 4.963923 1.786721 1.786744 0.000000 2.415388 3.752325 4.446780 2.624611 2.668993 3.128576 4.943576 6.390999 4.082510 7.445910 1.101246 2.163068 2.137842 2.663438 4.756099 5.077543 6.792598 6.561328 4.633960 4.270176 7.583546 7.370374 8.440367 0.000000 0.4524684 0.2307535 0.1906165 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= 183 183 183 183 183 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 34250 LenC2= 6015 LenP2D= 18229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.33D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2300.28824809087 -2300.15829096846 0.129957122413 -2300.40497883771 -0.246687869246 -2300.29286881659 0.112110021122 -2300.53336997474 -0.240501158152 -2300.55518968361 -0.021819708875 -2300.55762228194 -0.002432598331 -2300.55828887822 -0.000666596271 -2300.55831016340 -0.000021285180 -2300.55832216802 -0.000012004627 -2300.55862011141 -0.000297943384 -2300.55862027210 -0.000000160696 -2300.55862016380 0.000000108301 -2300.55862048904 -0.000000325238 -2300.55862054732 -0.000000058283 -2300.55862054885 -0.000000001526 -2300.55862054886 -0.000000000016 -2300.55862054888 -0.000000000019 -2300.55862054896 -0.000000000075 -2300.55862055 19 2.294189212313e+03 -8.195927708817e+03 2.227031834896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13250156e+00 -8.65025800e-01 4.01245960e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026878163 0.027041030 -0.000135332 0.001427635 0.006283824 -0.024239683 0.008038186 -0.020464464 -0.016668074 -0.002131315 -0.007254030 0.030819808 0.019473397 -0.014417957 0.010924842 -0.010761938 0.027758256 -0.009830257 0.007497175 -0.000053330 0.001264782 0.001634074 -0.000210431 0.000164778 -0.029696316 -0.001319859 -0.005804515 -0.005296368 -0.001255083 -0.000398360 -0.008240988 -0.021681280 0.001342449 0.007469334 -0.010199932 0.000632597 -0.006497626 0.005589922 0.021327211 -0.001439742 0.013169756 -0.007590201 -0.000625907 -0.000841893 0.006839314 0.001785527 -0.004796933 -0.004589904 0.000197248 0.003754263 -0.007104900 -0.002380237 0.007062968 0.003151822 -0.000250729 0.004873762 -0.005695923 -0.001670891 0.007426416 0.001067222 0.001788220 -0.006116011 -0.003274075 -0.000485557 -0.003054702 0.006493976 -0.007221391 -0.000802169 -0.001283841 0.000510048 -0.010492124 0.002586264 0.030819808 0.010944721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2300.57318672168 -2300.57320442291 -0.000017701230 -2300.57320439977 0.000000023142 -2300.57320446377 -0.000000064004 -2300.57320448640 -0.000000022627 -2300.57320448919 -0.000000002789 -2300.57320448962 -0.000000000433 -2300.57320448962 -0.000000000003 -2300.57320448960 0.000000000020 -2300.57320449 9 2.293232790738e+03 -8.137387180825e+03 2.198431646371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 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 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 -100.752010 -100.749493 -100.735438 -100.705542 -18.827317 -18.785638 -10.056529 -10.044726 -10.012867 -10.009885 -9.969073 -9.910465 -9.909041 -9.893022 -9.230667 -9.228145 -9.214169 -9.183949 -7.057156 -7.054760 -7.042196 -7.042159 -7.040639 -7.039895 -7.039242 -7.025907 -7.025437 -7.010642 -6.995719 -6.995422 -1.032269 -0.956259 -0.876282 -0.826379 -0.798457 -0.781816 -0.743000 -0.711050 -0.686630 -0.652337 -0.592974 -0.539114 -0.537379 -0.515526 -0.488999 -0.480596 -0.454196 -0.444999 -0.430991 -0.413141 -0.401750 -0.395837 -0.394201 -0.376514 -0.367959 -0.367191 -0.331043 -0.328459 -0.326523 -0.321684 -0.311807 -0.310333 -0.309595 -0.307419 -0.296499 -0.286660 -0.277788 -0.271230 -0.266983 -0.255574 -0.239529 -0.097884 -0.084234 -0.074412 -0.067952 -0.020456 0.028151 0.041646 0.072691 0.079786 0.110845 0.117123 0.124645 0.131362 0.138997 0.147498 0.160701 0.167250 0.171037 0.179044 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10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|24 H 1S|2S 0.74386 1.22399 0.97455 1.01156 1.09059 0.92405 1.79162 1.79195 1.80315 0.22852 0.22857 0.22747 0.77846 0.78158 0.92670 0.74023 0.74905 0.96111 0.74386 1.22398 0.97511 1.00964 1.09727 0.92758 1.80242 1.80351 1.78096 0.22745 0.22684 0.22900 0.91792 0.93778 0.64628 0.95098 0.93384 0.54456 0.74387 1.22397 0.97509 1.00991 1.10312 0.90682 1.80138 1.78820 1.79710 0.22745 0.22821 0.22730 0.90568 0.74128 0.85638 0.92299 0.64729 0.79690 0.74387 1.22397 0.97518 1.00964 1.10120 0.91640 1.80252 1.80310 1.78107 0.22736 0.22684 0.22895 0.92010 0.93235 0.64780 0.94631 0.93510 0.52880 1.13242 0.85925 0.95277 0.89605 0.99313 1.17557 1.24395 0.18309 0.36449 0.45499 1.13257 0.85910 0.98329 0.84748 1.29662 1.06497 1.00669 0.41365 0.22368 0.35322 1.17427 0.81424 0.72606 0.61373 0.86656 0.87059 0.93242 0.06873 0.10192 0.19893 1.17430 0.81432 0.72380 0.60942 0.84880 0.88360 0.91972 0.07340 0.11981 0.17972 1.17446 0.81412 0.75066 0.62656 0.66872 0.93526 0.96651 0.01324 0.11112 0.20052 1.17426 0.81438 0.72505 0.68607 0.90515 0.87654 0.92011 0.20031 0.15613 0.22658 1.17441 0.81390 0.71372 0.88028 0.80332 0.81025 0.96512 0.10558 0.13843 0.21734 1.17461 0.81403 0.80430 0.20294 0.86126 0.83523 0.74593 -0.02992 0.07338 0.15504 1.17445 0.81407 0.74971 0.42833 0.87374 0.90335 0.76158 0.18830 -0.14090 -0.12113 1.17451 0.81405 0.73371 0.83991 0.89087 0.86223 0.75306 0.24095 0.08509 0.04639 0.51160 0.27769 0.51117 0.27608 0.51336 0.28732 0.51347 0.28819 0.51173 0.25516 0.51250 0.25896 0.51049 0.27565 0.51051 0.27692 0.51086 0.26788 0.49962 0.19293 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 Cl Cl Cl Cl O O C C C C C C C C H H H H H H H H H H 0.023003 0.021023 0.097061 0.049458 -0.255706 -0.181269 -0.367462 -0.346902 -0.261173 -0.684573 -0.622342 0.363212 0.368511 -0.440766 0.210703 0.212752 0.199321 0.198347 0.233106 0.228549 0.213856 0.212577 0.221260 0.307455 0.00000 -1.27386247e+00 -9.12823969e-01 3.94893732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2378 -2.3202 1.0037 4.1078 -104.6249 -120.7727 -107.1264 -3.4283 1.4495 2.0746 6.2165 -9.9314 3.7149 -3.4283 1.4495 2.0746 -206.7384 27.6012 4.9149 -58.8811 19.0228 0.1153 -53.9249 21.5482 -0.1734 0.8277 -5024.0894 -2002.7313 -780.9741 99.8870 -83.2735 97.8790 33.2790 -69.8668 0.4770 -1170.8133 -979.0404 -448.4627 7.1742 -42.5180 32.0280 0 -2300.5732045 4.185E-9 1.38E-5 4.6217935,-7.3837494,2.7619558,-2.5488918,1.0776346,1.5424054 C01 [X(C8H10Cl4O2)] -1.2738625 -0.912824 0.3948937 @ -0.000023826 -0.000032041 0.000004039 -0.000006580 -0.000002440 0.000004563 0.000001382 -0.000009179 0.000000448 -0.000004741 -0.000006465 -0.000030003 0.000033249 0.000021515 0.000034558 0.000016357 -0.000037528 0.000003727 0.000002614 0.000011487 -0.000000257 -0.000007021 0.000003786 0.000002504 -0.000029053 0.000006147 -0.000025272 0.000005913 0.000005175 0.000006414 0.000027603 0.000032993 0.000007581 -0.000026666 0.000010834 -0.000025778 0.000004062 -0.000010044 -0.000004583 -0.000000080 0.000014847 0.000004786 0.000002973 -0.000001748 -0.000004814 -0.000006336 0.000003633 0.000002094 -0.000000043 -0.000003823 0.000008411 0.000003953 -0.000002522 -0.000000721 0.000007973 -0.000002171 0.000009503 0.000003396 -0.000014215 0.000005431 -0.000005359 0.000005541 0.000006976 -0.000001784 0.000004138 -0.000001626 0.000003794 0.000002112 0.000003871 -0.000001780 -0.000000031 -0.000011851 269.8963999999999 AuxInfo=1/0/N:10,8,7,9,13,11,14,12,2,1,3,4,6,5/E:(11,12)/CRV:5.3,7.3,8.3,13.1/rA:24ClClClClOO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s5s6s11;s2s11;s3s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000102899 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.8963999999999 0 1 AuxInfo=1/0/N:10,8,7,9,13,11,14,12,2,1,3,4,6,5/E:(11,12)/CRV:5.3,7.3,8.3,13.1/rA:24ClClClClOO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s5s6s11;s2s11;s3s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25396.inp" -scrdir="/scratch/" chk=000102899-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 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 (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| 0.000161 0.000049 0.088844 0.030660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.168177e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.1495123695 192 424 192 71 71 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 24 24 24 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 0 269.8963999999999 AuxInfo=1/0/N:10,8,7,9,13,11,14,12,2,1,3,4,6,5/E:(11,12)/CRV:5.3,7.3,8.3,13.1/rA:24ClClClClOO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s5s6s11;s2s11;s3s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561558 0.000000 5.250974 3.266775 0.000000 4.285973 4.466213 3.013690 0.000000 4.041195 3.475548 5.035972 4.386562 0.000000 3.033387 3.849487 6.318875 5.581774 2.335456 0.000000 6.469537 5.181987 6.372022 6.101186 2.437241 4.273777 0.000000 7.783653 6.471526 7.823904 7.638460 3.833936 5.255053 1.548310 0.000000 5.262669 4.512668 6.295041 5.815284 1.501513 2.787297 1.526999 2.540400 0.000000 9.032761 7.417851 8.302303 8.283926 5.003575 6.693174 2.566686 1.543618 3.918877 0.000000 1.886673 2.795136 4.209713 3.187267 2.366621 2.502799 4.777767 6.198947 3.779680 7.331141 0.000000 2.809334 3.165006 5.217350 4.437670 1.387238 1.242023 3.724521 4.980542 2.453535 6.273670 1.546592 0.000000 2.785983 1.811914 2.789467 2.771920 2.847461 3.593534 4.931245 6.414056 4.266419 7.348482 1.496748 2.548059 0.000000 3.742814 2.751014 1.786734 1.806528 3.708249 4.845064 5.493730 7.025185 5.134252 7.742931 2.537585 3.708552 1.358876 0.000000 6.613809 5.627753 6.327830 5.677784 2.656044 4.699651 1.106763 2.186598 2.164235 2.809087 4.836432 3.996130 5.032708 5.386932 0.000000 6.525741 4.648885 5.684794 5.902485 2.651900 4.624279 1.106684 2.187360 2.161183 2.799919 4.793673 3.937472 4.609252 5.075093 1.779527 0.000000 7.880968 6.372723 8.087150 8.178155 4.137021 5.218672 2.184512 1.108770 2.764147 2.180478 6.429814 5.117436 6.607658 7.353934 3.099979 2.544460 0.000000 7.962611 7.120792 8.547819 8.016870 4.145719 5.298402 2.185077 1.108827 2.776519 2.180811 6.467885 5.171739 6.912119 7.572036 2.536024 3.100976 1.775915 0.000000 5.343448 4.308541 6.566095 6.457416 2.122082 2.672077 2.201782 2.834749 1.105419 4.265160 4.087979 2.666501 4.491112 5.519142 3.104942 2.536808 2.603143 3.170492 0.000000 5.444971 5.353277 7.131063 6.246625 2.121116 2.794061 2.202063 2.836957 1.105747 4.274723 4.132110 2.745799 4.922990 5.805062 2.539486 3.102957 3.154907 2.618761 1.793919 0.000000 9.117769 7.097087 7.833765 8.189492 5.155174 6.959043 2.833290 2.197790 4.242286 1.105940 7.387913 6.444407 7.183635 7.500870 3.177322 2.614211 2.543668 3.107066 4.476557 4.832922 0.000000 9.184663 7.774526 8.303273 8.019656 5.157795 7.017399 2.829587 2.198273 4.248072 1.106028 7.416261 6.484292 7.460200 7.708752 2.619986 3.155835 3.107286 2.548523 4.829513 4.498245 1.786111 0.000000 9.949204 8.359803 9.373671 9.373754 5.950141 7.450130 3.530731 2.200009 4.734275 1.104889 8.304502 7.157929 8.374945 8.820858 3.821986 3.817860 2.526305 2.522961 4.956658 4.963922 1.786722 1.786743 0.000000 2.415388 3.752325 4.446780 2.624610 2.668993 3.128576 4.943576 6.391000 4.082511 7.445910 1.101246 2.163069 2.137842 2.663437 4.756099 5.077543 6.792599 6.561328 4.633961 4.270176 7.583546 7.370374 8.440367 0.000000 C8H10Cl4O2 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 0 269.8963999999999 AuxInfo=1/0/N:10,8,7,9,13,11,14,12,2,1,3,4,6,5/E:(11,12)/CRV:5.3,7.3,8.3,13.1/rA:24ClClClClOO1CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s1;s5s6s11;s2s11;s3s4s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4524684 0.2307535 0.1906165 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= 7260 NPrTT= 34250 LenC2= 6015 LenP2D= 18229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.33D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2300.30989845366 -2299.62370087349 0.686197580163 -2300.32398291145 -0.700282037961 -2300.46571254895 -0.141729637491 -2300.53355322743 -0.067840678481 -2300.56577972907 -0.032226501646 -2300.57133226776 -0.005552538686 -2300.57263358723 -0.001301319477 -2300.57268083889 -0.000047251660 -2300.57268627365 -0.000005434750 -2300.57268927160 -0.000002997954 -2300.57313803798 -0.000448766385 -2300.57313734437 0.000000693611 -2300.57313832110 -0.000000976725 -2300.57313854611 -0.000000225015 -2300.57313862188 -0.000000075770 -2300.57313862635 -0.000000004467 -2300.57313862667 -0.000000000323 -2300.57313862672 -0.000000000049 -2300.57313862673 -0.000000000008 -2300.57313863 20 2.293232863560e+03 -8.137387214243e+03 2.198431699686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 402653184 MDV= 230868723 LenX= 230868723 LenY= 230831418 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254486. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.15D-14 1.33D-09 XBig12= 2.66D+02 9.73D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.15D-14 1.33D-09 XBig12= 1.22D+02 2.97D+00. 72 vectors produced by pass 2 Test12= 1.15D-14 1.33D-09 XBig12= 6.60D-01 1.12D-01. 72 vectors produced by pass 3 Test12= 1.15D-14 1.33D-09 XBig12= 9.99D-04 4.82D-03. 52 vectors produced by pass 4 Test12= 1.15D-14 1.33D-09 XBig12= 2.60D-07 4.14D-05. 10 vectors produced by pass 5 Test12= 1.15D-14 1.33D-09 XBig12= 3.48D-11 8.05D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.33D-09 XBig12= 1.33D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.849 3.852 148.005 6.728 2.814 119.550 176.307 18.128 283.499 16.764 19.417 226.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT969.600S 2017-07-30T10:47:58.000+02:00 -100.75201 -100.74949 -100.73545 -100.70554 -18.82731 -18.78563 -10.05652 -10.04474 -10.01288 -10.00988 -9.96907 -9.91046 -9.90903 -9.89302 -9.23067 -9.22815 -9.21418 -9.18395 -7.05716 -7.05476 -7.04220 -7.04216 -7.04065 -7.03990 -7.03924 -7.02592 -7.02545 -7.01064 -6.99572 -6.99542 -1.03227 -0.95625 -0.87628 -0.82638 -0.79846 -0.78182 -0.74299 -0.71105 -0.68663 -0.65234 -0.59297 -0.53911 -0.53737 -0.51553 -0.48900 -0.48060 -0.45419 -0.44500 -0.43099 -0.41314 -0.40175 -0.39584 -0.39419 -0.37651 -0.36796 -0.36719 -0.33104 -0.32846 -0.32652 -0.32169 -0.31181 -0.31033 -0.30960 -0.30741 -0.29650 -0.28666 -0.27779 -0.27122 -0.26698 -0.25557 -0.23953 -0.09789 -0.08424 -0.07441 -0.06795 -0.02046 0.02815 0.04165 0.07270 0.07979 0.11085 0.11713 0.12465 0.13136 0.13900 0.14751 0.16070 0.16725 0.17104 0.17904 0.18490 0.19616 0.21419 0.22369 0.22604 0.24673 0.25031 0.26191 0.26881 0.27326 0.29315 0.30093 0.30828 0.31721 0.31757 0.33543 0.34238 0.35171 0.36630 0.38057 0.38221 0.40751 0.43838 0.44236 0.45098 0.46800 0.47288 0.48115 0.48604 0.50224 0.56578 0.58595 0.59553 0.61582 0.62637 0.64020 0.65119 0.67309 0.69378 0.69522 0.70081 0.71002 0.71660 0.74813 0.75809 0.78127 0.81106 0.83454 0.84187 0.84876 0.89884 0.90909 0.93759 0.94354 0.97380 0.97753 1.00439 1.01191 1.03435 1.06312 1.07201 1.09152 1.10609 1.12293 1.15944 1.16691 1.19299 1.22467 1.28546 1.39770 1.63163 1.72115 5.81740 5.82427 5.83750 5.84284 5.86157 5.86533 5.87528 5.88399 5.89961 5.90477 5.91599 5.93800 8.61834 8.68551 8.77291 8.89797 22.25856 22.41391 22.46718 22.55761 22.56846 22.62243 22.63135 22.64702 41.48478 41.51852 217.49843 217.56445 217.66660 217.81891 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 Cl Cl Cl Cl O O C C C C C C C C H H H H H H H H H H 0.022993 0.021034 0.097096 0.049480 -0.255717 -0.181291 -0.367388 -0.346855 -0.261166 -0.684572 -0.622325 0.363257 0.368484 -0.440794 0.210664 0.212715 0.199295 0.198319 0.233094 0.228536 0.213848 0.212573 0.221262 0.307457 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 Cl Cl Cl Cl O O C C C C C C C C 0.022993 0.021034 0.097096 0.049480 -0.255717 -0.181291 0.055991 0.050759 0.200465 -0.036889 -0.314868 0.363257 0.368484 -0.440794 0.00000 1.18843668e+00 -1.00468464e+00 -4.35792446e-01 1.32848545e+02 3.85225512e+00 1.48005091e+02 6.72753942e+00 2.81399015e+00 1.19549826e+02 -13.0037 -3.2746 -0.0032 -0.0025 0.0010 3.4560 11.6155 22.7166 37.7780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7495 22.6458 37.5563 41.2607 63.1904 71.5102 103.8580 109.2654 125.1268 146.0017 176.2346 189.7464 225.9176 236.2365 238.8697 266.4850 314.8808 348.2507 360.8686 406.6531 439.8663 501.4485 544.1392 627.7333 685.5284 725.7093 739.2688 775.2264 796.7173 835.4100 876.0575 909.3177 930.3122 942.5793 1039.6528 1077.1210 1122.0844 1124.6669 1126.7512 1146.7582 1191.5977 1212.2679 1263.5573 1271.2115 1273.9131 1287.1179 1343.9402 1370.8393 1394.3265 1468.2657 1471.6831 1478.6230 1479.8346 1489.9940 1614.0223 1668.4615 2972.0951 2978.5136 2995.5051 3007.0420 3015.9232 3050.4589 3074.1125 3079.6531 3083.9732 3084.3263 3.6727 9.6033 3.3040 6.9731 3.2162 11.2542 3.8589 2.6581 9.2962 14.9386 4.4062 9.8558 6.5352 1.1675 6.3486 11.1539 21.4925 12.0563 21.3133 3.1739 5.9583 9.9885 11.2836 8.2840 7.1636 8.0014 1.0704 8.6535 1.1441 9.8296 6.4631 1.9477 1.1814 7.1870 3.3719 2.2969 4.0549 4.1355 2.7544 1.5001 1.3337 1.3456 1.3525 1.2854 1.1729 1.0809 1.4324 1.5110 1.2133 1.0823 1.0682 1.0440 1.0601 1.0899 11.2276 11.8280 1.0587 1.0365 1.0599 1.0566 1.1005 1.1036 1.1023 1.0994 1.0918 1.0993 0.0000 0.0029 0.0027 0.0070 0.0076 0.0339 0.0245 0.0187 0.0858 0.1876 0.0806 0.2091 0.1965 0.0384 0.2134 0.4667 1.2555 0.8615 1.6353 0.3092 0.6792 1.4798 1.9684 1.9233 1.9835 2.4828 0.3447 3.0641 0.4279 4.0419 2.9225 0.9489 0.6024 3.7621 2.1474 1.5701 3.0080 3.0820 2.0603 1.1623 1.1158 1.1651 1.2723 1.2239 1.1215 1.0550 1.5243 1.6729 1.3898 1.3747 1.3631 1.3449 1.3678 1.4256 17.2329 19.3996 5.5100 5.4178 5.6035 5.6293 5.8977 6.0503 6.1375 6.1436 6.1179 6.1614 0.0396 0.0331 0.1160 0.9947 0.2698 0.0713 0.2616 0.1317 0.8182 0.3200 5.1611 0.2962 3.7279 0.2562 0.5945 3.8741 0.4975 0.8476 1.3861 9.8634 4.8521 13.4752 10.2267 50.4617 32.3240 37.1811 9.8304 48.4843 0.1598 65.5726 40.6120 0.5826 2.2499 89.6808 30.5734 36.4474 22.5263 185.3490 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