Gaussian 09 GINC-KIMIK2154 CBGUSER 000006972 EM64L-G09RevD.01 14-Apr-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 211.9770999999999 0 1 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16BrOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14627.inp" -scrdir="/scratch/" chk=000006972.chk nprocshared=12 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 000006972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 10 9 6 15 11 16 11 6 7 11 8 9 12 10 13 10 14 1.89 1.3629 0.9704 1.3604 0.981 1.2342 1.3949 1.3949 1.4564 1.3949 1.3948 1.0877 1.3948 1.0866 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 6 6 7 2 2 5 5 5 9 6 6 10 1 1 7 8 8 9 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 7 11 11 5 8 8 9 12 12 10 13 13 7 10 10 9 14 14 4 5 5 110.6734 111.8507 120.0022 120.8541 119.1437 120.8971 119.1081 119.9948 119.9992 120.8217 119.1741 120.0006 120.3667 119.6327 120.0296 119.9676 120.0027 120.0004 119.0749 120.9247 122.2574 112.3983 125.3443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 2 2 5 5 5 5 12 12 6 6 13 13 1 1 7 7 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 8 4 5 2 8 2 8 9 12 9 12 3 4 3 4 10 13 10 13 1 10 1 10 9 14 9 14 8 14 8 14 -3.1007 176.9061 -0.051 -179.9854 -179.9978 -0.0047 0.0041 179.9973 0.0 179.1846 179.9981 -0.8174 149.9307 -30.0013 -30.0673 150.0007 179.9979 -0.0018 0.0047 -179.995 -179.9978 0.0047 0.8043 -179.1933 0.0 179.9966 179.9997 -0.0037 179.9977 0.0012 -0.0047 179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 2850 NPrTT= 14596 LenC2= 2758 LenP2D= 10085. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 5.45D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01101 0.01878 0.02062 0.02156 0.02156 0.02157 0.02157 0.02158 0.02163 0.02187 0.02201 0.03349 0.06870 0.15232 0.15987 0.16001 0.16005 0.18472 0.20060 0.22316 0.22728 0.23843 0.24470 0.24820 0.24997 0.28887 0.33095 0.35077 0.35160 0.35204 0.37680 0.42593 0.43506 0.45246 0.46449 0.46815 0.46868 0.50398 0.51520 0.56280 0.60022 0.83794 RFO step: Lambda=-3.64010765D-06. 1 2 3 0.00239661 0.00000486 0.00000000 0.00000497 0.00000239 0.00000239 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.70749 2.60091 1.92508 2.62054 1.87977 2.41209 2.71648 2.69146 2.76792 2.68080 2.64179 2.06450 2.65319 2.06555 2.68289 2.06689 1.89265 1.90844 2.09377 2.06214 2.12727 2.14108 2.05942 2.08268 2.08252 2.07676 2.12390 2.09951 2.06835 2.11533 2.08933 2.07831 2.11554 2.09234 2.09403 2.09682 2.10722 2.01207 2.16389 -0.00366 3.13984 0.00229 -3.14006 3.14133 -0.00221 0.00024 3.13989 0.00076 -3.14067 -3.14136 0.00040 -3.13635 0.00446 0.00576 -3.13661 -3.14130 -0.00083 0.00214 -3.14057 -3.14024 0.00077 0.00119 -3.14099 -0.00063 3.14022 -3.14108 -0.00023 3.14016 -0.00069 -0.00085 3.14148 -0.00008 0.00033 0.00051 -0.00042 0.00002 0.00069 0.00033 -0.00001 0.00001 0.00015 0.00008 0.00009 0.00001 0.00002 0.00017 0.00009 0.00080 0.00002 0.00014 -0.00003 -0.00011 0.00031 -0.00008 -0.00022 0.00001 0.00002 -0.00004 0.00008 0.00000 -0.00009 0.00005 0.00004 -0.00009 0.00008 -0.00007 -0.00001 0.00030 0.00012 -0.00041 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00005 -0.00007 -0.00006 0.00002 0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00015 0.00068 -0.00018 0.00050 0.00016 -0.00030 0.00016 -0.00019 0.00007 0.00001 -0.00016 -0.00002 -0.00001 -0.00002 -0.00022 -0.00001 0.00142 -0.00023 0.00006 -0.00003 -0.00003 0.00056 -0.00047 -0.00010 -0.00017 -0.00006 0.00023 0.00007 -0.00011 0.00003 -0.00029 -0.00006 0.00034 -0.00021 0.00014 0.00008 0.00019 -0.00031 0.00009 0.00028 -0.00024 -0.00126 -0.00124 -0.00018 0.00035 -0.00103 -0.00050 -0.00003 0.00019 0.00085 0.00108 0.00030 0.00033 -0.00057 -0.00054 0.00008 -0.00021 -0.00041 -0.00071 -0.00083 -0.00024 -0.00106 -0.00047 0.00015 -0.00019 0.00046 0.00011 0.00077 0.00112 0.00018 0.00053 -0.00060 -0.00046 0.00064 -0.00124 -0.00017 0.00094 0.00025 0.00020 0.00029 0.00022 0.00052 0.00028 0.00012 0.00011 0.00064 0.00029 0.00112 0.00035 0.00038 -0.00026 -0.00012 0.00002 0.00041 -0.00043 0.00024 0.00024 -0.00048 0.00009 0.00033 -0.00042 0.00055 0.00026 -0.00082 0.00054 -0.00054 0.00001 0.00095 0.00049 -0.00144 0.00249 0.00046 -0.00062 0.00086 -0.00038 0.00168 0.00020 0.00226 -0.00055 -0.00126 -0.00115 -0.00186 -0.00546 -0.00393 -0.00487 -0.00334 0.00029 0.00180 -0.00167 -0.00016 0.00016 -0.00062 0.00090 0.00012 0.00053 0.00189 -0.00102 0.00034 -0.00014 -0.00150 0.00064 -0.00073 -0.00044 0.00022 0.00046 -0.00074 -0.00001 0.00065 0.00040 0.00001 0.00036 0.00023 0.00037 0.00026 0.00011 0.00009 0.00042 0.00027 0.00254 0.00012 0.00044 -0.00029 -0.00015 0.00058 -0.00006 -0.00052 0.00007 0.00018 -0.00025 0.00017 0.00022 -0.00039 0.00027 0.00021 -0.00048 0.00033 -0.00041 0.00008 0.00115 0.00019 -0.00134 0.00277 0.00021 -0.00188 -0.00038 -0.00055 0.00203 -0.00082 0.00176 -0.00058 -0.00107 -0.00029 -0.00079 -0.00515 -0.00360 -0.00543 -0.00388 0.00038 0.00159 -0.00208 -0.00088 -0.00067 -0.00085 -0.00016 -0.00035 0.00068 0.00170 -0.00056 0.00046 0.00063 -0.00038 0.00082 -0.00020 3.70705 2.60113 1.92554 2.61980 1.87976 2.41274 2.71688 2.69147 2.76828 2.68103 2.64215 2.06476 2.65329 2.06564 2.68330 2.06716 1.89519 1.90855 2.09422 2.06185 2.12712 2.14167 2.05936 2.08216 2.08259 2.07694 2.12365 2.09968 2.06857 2.11494 2.08960 2.07852 2.11506 2.09267 2.09362 2.09690 2.10837 2.01226 2.16255 -0.00090 3.14006 0.00041 -3.14044 3.14078 -0.00017 -0.00059 -3.14153 0.00018 3.14145 3.14154 -0.00039 -3.14151 0.00086 0.00032 -3.14050 -3.14092 0.00076 0.00005 -3.14145 -3.14091 -0.00008 0.00102 -3.14133 0.00005 -3.14127 3.14155 0.00023 3.14080 -0.00107 -0.00004 3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000801 0.000183 0.009773 0.002397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.522040e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 10 9 6 15 11 16 11 6 7 11 8 9 12 10 13 10 14 1.9619 1.3763 1.0187 1.3867 0.9947 1.2764 1.4375 1.4243 1.4647 1.4186 1.398 1.0925 1.404 1.093 1.4197 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 6 11 6 6 7 2 2 5 5 5 9 6 6 10 1 1 7 8 8 9 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 7 11 11 5 8 8 9 12 12 10 13 13 7 10 10 9 14 14 4 5 5 108.441 109.3455 119.9644 118.1518 121.8838 122.6751 117.9959 119.3289 119.3199 118.9896 121.6906 120.2929 118.5078 121.1993 119.71 119.0786 121.2114 119.8824 119.9788 120.1388 120.735 115.2832 123.9819 -DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004 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 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 2 2 5 5 5 5 12 12 6 6 13 13 1 1 7 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 8 4 5 2 8 2 8 9 12 9 12 3 4 3 4 10 13 10 13 1 10 1 10 9 14 9 14 8 14 8 -0.2099 179.8997 0.1311 -179.9119 179.9847 -0.1263 0.0137 -180.0974 0.0436 180.0529 180.0135 0.0228 -179.6997 0.2557 0.3298 -179.7147 -179.9834 -0.0473 0.1225 -179.9415 -179.9225 0.0444 0.0679 -179.9652 -0.0363 -180.0788 180.0294 -0.0132 179.9181 -0.0393 -0.0489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.9770999999999 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16BrOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 6.042525 0.000000 5.323690 4.090955 0.000000 6.409707 2.757413 2.272953 0.000000 4.161751 2.399050 2.341370 2.392507 0.000000 4.679779 1.362878 3.586091 2.947376 1.394867 0.000000 2.855866 3.667271 2.731027 3.569751 1.394925 2.416057 0.000000 4.161167 2.377589 4.713255 4.320786 2.415979 1.394938 2.789735 0.000000 1.890012 4.152534 4.100269 4.766975 2.415928 2.789767 1.394759 2.415965 0.000000 2.855091 3.653192 4.918399 5.068274 2.789697 2.416029 2.415922 1.394843 1.394869 0.000000 5.307179 2.842788 1.360447 1.234184 1.456435 2.480043 2.458825 3.755626 3.741526 4.246025 0.000000 2.951846 4.558441 2.452199 3.840137 2.164198 3.407223 1.087715 3.877311 2.146520 3.395993 2.682939 0.000000 5.005504 2.619512 5.675155 5.023823 3.403174 2.158508 3.876345 1.086627 3.398205 2.150617 4.635758 4.963886 0.000000 2.982066 4.520219 5.977630 6.135883 3.876581 3.394771 3.407107 2.144924 2.164621 1.086985 5.332958 4.300026 2.460341 0.000000 6.459694 0.970353 3.577493 1.974937 2.439554 1.932044 3.826223 3.194205 4.594450 4.346353 2.340723 4.548203 3.568027 5.297758 0.000000 6.251338 4.652716 0.981031 2.388004 3.208644 4.365460 3.691175 5.581114 5.070995 5.871747 1.951080 3.335707 6.498567 6.939124 3.978436 0.000000 1.5973966 0.4191454 0.3363377 -9.96491 -9.94177 -9.93540 -9.93522 -9.92513 -1.06037 -1.00520 -0.97231 -0.82810 -0.77505 -0.73349 -0.68615 -0.64044 -0.59406 -0.56664 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-0.35245 0.03694 -0.11477 -0.03373 0.05628 -0.05574 0.04853 -0.04946 0.02104 -0.02226 -0.01247 0.00292 -0.00527 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21241 0.79424 1.07800 1.23662 1.36093 0.27506 0.40878 0.54639 0.01484 0.02043 0.01939 1.13221 0.85952 0.94537 0.87984 1.00736 1.19387 1.29091 0.18171 0.39503 0.50588 1.13229 0.85944 0.95153 0.87394 1.15954 1.07817 1.23875 0.36175 0.27370 0.47332 1.13247 0.85923 0.96841 0.86313 1.13158 1.21768 1.05250 0.26370 0.41425 0.36338 1.17415 0.81396 0.75089 0.37834 0.90255 0.92143 0.86406 -0.05440 -0.12823 0.25514 1.17438 0.81387 0.77800 0.28670 0.86265 0.90105 0.80083 0.01081 0.02510 0.17578 1.17435 0.81393 0.75549 0.53947 0.90704 0.96658 0.75664 -0.07295 0.19036 0.19549 1.17430 0.81411 0.75288 0.51249 0.90421 0.95454 0.79220 0.00429 0.18216 0.24236 1.17438 0.81403 0.74114 0.66311 0.84322 0.89839 0.84694 -0.02344 0.02514 0.28176 1.17439 0.81406 0.76009 0.49907 0.95691 0.91322 0.75075 0.11954 -0.06296 0.20847 1.17452 0.81385 0.80581 0.19863 0.92875 0.80485 0.75667 0.14946 0.10559 0.14685 0.51158 0.20786 0.51218 0.21892 0.51532 0.22671 0.47846 0.14275 0.47572 0.13276 0.5539 1.1065 -0.8218 1.4854 -71.1106 -67.5311 -75.0459 10.6926 -3.7671 0.6099 0.1186 3.6981 -3.8167 10.6926 -3.7671 0.6099 100.3229 -21.1826 -2.5145 38.0982 -3.1718 -15.9295 36.1806 -12.6246 -0.6133 -3.0412 -2054.2527 -812.0122 -103.5923 180.1959 -31.2631 212.4132 -6.3322 14.8946 -5.4736 -399.9065 -377.3942 -167.1397 -11.2615 -1.2781 44.5408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.9770999999999 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16BrOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 6.163972 0.000000 5.477848 4.257075 0.000000 6.619480 2.601277 2.315495 0.000000 4.253122 2.469208 2.409029 2.421698 0.000000 4.788694 1.376340 3.720008 2.864019 1.437500 0.000000 2.919262 3.753243 2.809636 3.705454 1.424261 2.477922 0.000000 4.247135 2.395794 4.874079 4.281329 2.465083 1.418618 2.843738 0.000000 1.961918 4.202602 4.207216 4.856568 2.435745 2.826929 1.397974 2.443983 0.000000 2.927827 3.685389 5.070339 5.098726 2.831243 2.448073 2.454977 1.404005 1.419722 0.000000 5.440433 2.874693 1.386731 1.276424 1.464720 2.489705 2.525415 3.789951 3.791205 4.295371 0.000000 3.044384 4.637807 2.452537 4.016939 2.174916 3.461543 1.092485 3.936122 2.180022 3.453551 2.742573 0.000000 5.108393 2.598887 5.837238 4.927222 3.448723 2.165032 3.936687 1.093042 3.443914 2.180804 4.653053 5.028996 0.000000 3.021817 4.562334 6.137364 6.171648 3.924963 3.439067 3.440940 2.168449 2.184316 1.093751 5.389119 4.354002 2.516775 0.000000 6.589004 1.018707 3.689948 1.701268 2.486621 1.954256 3.901309 3.242661 4.649149 4.401137 2.327687 4.606094 3.591965 5.366778 0.000000 6.458411 4.736121 0.994732 2.373892 3.256561 4.440886 3.799121 5.695632 5.195247 6.007389 1.956124 3.420285 6.599253 7.085572 3.997794 0.000000 1.5810323 0.3997658 0.3190855 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= 120 120 121 121 121 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2850 NPrTT= 14596 LenC2= 2751 LenP2D= 10029. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 6.02D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 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= 120 120 120 121 121 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -507.984827185058 -507.975700202759 0.009126982299 -508.124504284239 -0.148804081480 -508.111390322478 0.013113961761 -508.183801681510 -0.072411359032 -508.192742343806 -0.008940662296 -508.193006611999 -0.000264268193 -508.193057866996 -0.000051254997 -508.193060570762 -0.000002703765 -508.193060875953 -0.000000305191 -508.193060911622 -0.000000035669 -508.193060914762 -0.000000003140 -508.193060915400 -0.000000000638 -508.193060915460 -0.000000000060 -508.193060915468 -0.000000000008 -508.193060915 15 4.977804484758e+02 -2.296579023261e+03 7.343049033495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=28274287. IVT= 64683 IEndB= 64683 NGot= 2818572288 MDV= 2791264335 LenX= 2791264335 LenY= 2791249253 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.17904732e-01 4.35326240e-01 -3.23331101e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 -0.021726169 0.014983077 0.001343532 -0.007677785 -0.029152353 -0.005390054 -0.010033379 0.021149224 -0.009325570 0.040602491 -0.021750019 0.009764618 -0.001825133 0.017448141 -0.000977113 0.005560891 -0.010834300 0.002903269 -0.015126991 0.012817639 -0.000413724 -0.007770800 -0.010761500 -0.000690911 0.012214701 -0.000199235 0.000615884 -0.006064831 -0.011377951 -0.000864305 -0.022599844 0.005784292 -0.004217855 0.003334173 0.003152517 -0.001188690 0.002436544 -0.004435583 -0.000411363 -0.004807794 -0.001299970 0.000013966 0.022792960 0.010161144 0.006802387 0.010690967 0.004314877 0.002035929 0.040602491 0.012316370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -508.211944015860 -508.212063167425 -0.000119151566 -508.212051691019 0.000011476407 -508.212065085986 -0.000013394968 -508.212065342535 -0.000000256549 -508.212065463957 -0.000000121422 -508.212065473752 -0.000000009795 -508.212065473967 -0.000000000214 -508.212065474073 -0.000000000107 -508.212065474086 -0.000000000012 -508.212065474092 -0.000000000006 -508.212065474 11 4.970738946297e+02 -2.279223047098e+03 7.260624958717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=28273217. IVT= 64683 IEndB= 64683 NGot= 2818572288 MDV= 2791264335 LenX= 2791264335 LenY= 2791249253 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= 7381 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 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 -18.837901 -18.800353 -18.796508 -10.067429 -10.001605 -9.975637 -9.953755 -9.945357 -9.944147 -9.932841 -1.046572 -0.991760 -0.958690 -0.818870 -0.763460 -0.729960 -0.685612 -0.634795 -0.589197 -0.561298 -0.511753 -0.486404 -0.455518 -0.450466 -0.429957 -0.423448 -0.413949 -0.378499 -0.369172 -0.360166 -0.353780 -0.333989 -0.323410 -0.301911 -0.271023 -0.265175 -0.262109 -0.261995 -0.215328 -0.113029 -0.056562 -0.056482 -0.022429 0.017591 0.039928 0.047622 0.052610 0.072198 0.090416 0.109445 0.131552 0.139111 0.154134 0.163606 0.186488 0.186869 0.214641 0.238958 0.244963 0.253335 0.272362 0.281015 0.321804 0.331433 0.337675 0.341544 0.354330 0.356831 0.363897 0.374871 0.385569 0.392448 0.397077 0.420328 0.423890 0.436905 0.443382 0.452981 0.472968 0.490202 0.500462 0.530559 0.579493 0.590022 0.611757 0.626398 0.666540 0.691517 0.703930 0.712277 0.743452 0.758015 0.775482 0.825856 0.889141 0.912009 0.928582 0.946754 0.962540 1.004370 1.027839 1.054025 1.102621 1.129502 1.146202 1.290011 1.398402 1.555575 1.691810 1.724581 7.521191 22.216866 22.444846 22.518579 22.556131 22.630964 22.658916 22.743626 41.435275 41.512386 41.521373 29.115938 29.115904 29.117357 15.956920 15.956248 15.957073 15.953245 15.955297 15.953901 15.954381 2.489242 2.547884 2.859930 1.447179 0.987789 1.601002 1.574857 1.779839 1.607130 1.761125 1.576241 1.627786 2.052481 1.622484 1.456170 1.516939 1.401463 1.387855 1.968666 1.625333 1.694319 1.307028 2.003848 2.400476 1.155523 1.409440 1.715319 1.391869 1.531469 1.910749 1.519035 1.557619 1.887872 1.558739 0.335398 0.287568 0.379226 1.836399 1.926738 2.084153 1.665984 1.548532 1.997108 1.821621 1.168272 1.534863 1.545697 1.214732 1.900151 1.805906 1.184797 1.287772 1.668770 1.385956 2.037800 1.132589 1.402050 2.557907 1.895845 1.511569 2.157143 1.838239 2.280508 1.886141 1.474648 1.770003 2.349819 1.134411 2.064271 1.472704 2.138679 2.359560 2.600624 3.271647 2.379646 2.657793 2.122747 2.413063 2.437818 2.636630 2.413782 2.605249 2.652911 2.557152 2.780050 2.848764 2.960598 2.905015 2.971053 2.658843 2.815714 2.967251 2.971959 2.948151 2.591223 2.718810 2.876658 4.882176 5.195146 5.118530 3.377916 57.404371 57.401322 57.403241 57.401057 57.394130 57.396058 57.381338 105.853271 105.841353 105.845952 4.970738946297D+02 PT657.300S 2017-04-14T09:50:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O C C C C C C C H H H H H 0.032910 -0.391694 -0.402424 -0.266318 0.122112 0.170831 -0.226410 -0.333537 -0.264683 -0.133532 0.115007 0.280560 0.268901 0.257967 0.378789 0.391520 0.00000 -9.97564 -9.95376 -9.94536 -9.94415 -9.93284 -1.04657 -0.99176 -0.95869 -0.81887 -0.76346 -0.72996 -0.68561 -0.63479 -0.58920 -0.56130 -0.51175 -0.48640 -0.45552 -0.45047 -0.42996 -0.42345 -0.41395 -0.37850 -0.36917 -0.36017 -0.35378 -0.33399 -0.32341 -0.30191 -0.27102 -0.26518 -0.26211 -0.26199 -0.21533 -0.11303 -0.05656 -0.05648 -0.02243 0.01759 0.03993 0.04762 0.05261 0.07220 0.09042 0.10944 0.13155 0.13911 0.15413 0.16361 0.18649 0.18687 0.21464 0.23896 0.24496 0.25333 0.27236 0.28101 0.32180 0.33143 0.33768 0.34154 0.35433 0.35683 0.36390 0.37487 0.38557 0.39245 0.39708 0.42033 0.42389 0.43691 0.44338 0.45298 0.47297 0.49020 0.50046 0.53056 0.57949 0.59002 0.61176 0.62640 0.66654 0.69152 0.70393 0.71228 0.74345 0.75802 0.77548 0.82586 0.88914 0.91201 0.92858 0.94675 0.96254 1.00437 1.02784 1.05403 1.10262 1.12950 1.14620 1.29001 1.39840 1.55557 1.69181 1.72458 7.52119 22.21687 22.44485 22.51858 22.55613 22.63096 22.65892 22.74363 41.43527 41.51239 41.52137 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 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 -18.83790 -18.80035 -18.79651 -10.06743 -10.00161 -9.97564 -9.95376 -9.94536 -9.94415 -9.93284 -1.04657 -0.99176 -0.95869 -0.81887 -0.76346 -0.72996 -0.68561 -0.63479 -0.58920 -0.56130 -0.51175 -0.48640 -0.45552 -0.45047 -0.42996 -0.42345 -0.41395 -0.37850 -0.36917 -0.36017 -0.35378 -0.33399 -0.32341 -0.30191 -0.27102 -0.26518 -0.26211 -0.26199 -0.21533 -0.11303 -0.05656 -0.05648 -0.02243 0.01759 0.03993 0.04762 0.05261 0.07220 0.09042 0.10944 0.13155 0.13911 0.15413 0.16361 0.18649 0.18687 0.21464 0.23896 0.24496 0.25333 0.27236 0.28101 0.32180 0.33143 0.33768 0.34154 0.35433 0.35683 0.36390 0.37487 0.38557 0.39245 0.39708 0.42033 0.42389 0.43691 0.44338 0.45298 0.47297 0.49020 0.50046 0.53056 0.57949 0.59002 0.61176 0.62640 0.66654 0.69152 0.70393 0.71228 0.74345 0.75802 0.77548 0.82586 0.88914 0.91201 0.92858 0.94675 0.96254 1.00437 1.02784 1.05403 1.10262 1.12950 1.14620 1.29001 1.39840 1.55557 1.69181 1.72458 7.52119 22.21687 22.44485 22.51858 22.55613 22.63096 22.65892 22.74363 41.43527 41.51239 41.52137 0.00004 0.00001 -0.00001 -0.00023 -0.00020 0.00026 -0.00021 -0.00015 -0.00015 -0.00020 0.00027 0.00047 -0.00042 0.17436 0.45559 -0.13059 0.29879 -0.01406 -0.01170 0.12484 0.04279 0.08388 0.05943 0.03351 0.00086 0.09508 -0.01020 -0.00031 -0.04514 0.02881 -0.05922 0.00019 -0.01536 0.00000 0.00001 -0.00023 -0.00127 -0.00073 0.00001 0.00009 -0.15243 -0.12131 0.00003 -0.00587 0.00220 -0.00002 0.00435 0.03572 0.00022 -0.01951 -0.04495 0.01696 -0.06439 -0.00528 0.02428 0.08052 -0.06539 0.00040 -0.08466 0.00684 -0.00312 0.00002 -0.02672 -0.00068 0.08219 -0.14810 -0.00076 -0.02161 0.00985 0.00032 -0.08708 0.03490 -0.00151 -0.06520 -0.00133 -0.01390 0.02309 0.00014 -0.02608 -0.00011 -0.02128 -0.00492 -0.00476 0.02345 0.01364 0.00066 -0.09443 0.08297 -0.01477 -0.00074 -0.01653 0.00192 -0.08392 0.09278 -0.00687 -0.02256 -0.03138 -0.03333 0.01632 0.01079 -0.01217 0.02390 -0.00825 -0.00151 -0.02663 0.00127 -0.00494 -0.01803 0.00037 -0.00566 -2.31202 0.03961 0.03189 0.02774 0.01824 0.02378 0.00827 -0.01777 -0.00108 0.00079 -0.00179 -0.00013 0.00008 -0.00006 0.00101 -0.00010 -0.00030 -0.00002 0.00093 0.00103 0.00010 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0.00827 0.01780 -0.00167 -0.07746 0.07400 -0.00009 0.01822 -0.00135 0.07739 0.06205 0.00125 0.01389 -0.00015 0.00013 -0.05383 0.00075 0.26485 0.11404 -0.11982 0.02156 0.01140 0.00074 -0.06258 0.08100 -0.31150 -0.00558 -0.00633 -0.00128 0.12263 -0.10232 0.09787 0.26742 -0.01054 -0.08183 -0.38504 -0.58672 -0.91296 0.07258 0.05528 -0.54934 0.05732 -0.05415 0.01705 -0.05656 0.02704 -0.64639 -0.01568 -0.00486 0.00022 0.00498 0.00765 -0.00247 0.00581 0.00249 0.00156 -0.00555 -0.03171 0.00031 0.00071 -0.00013 0.00014 -0.00023 0.00017 0.00034 0.00034 -0.00037 0.00111 -0.00518 -0.00467 0.00860 -0.00017 0.00049 -0.01072 -0.02534 0.01041 0.03091 0.09155 0.07137 -0.02541 -0.08759 -0.00435 -0.00048 -0.04579 -0.00645 -0.00006 0.00735 0.01191 -0.06782 -0.00007 0.04642 0.00022 0.00016 -0.01004 -0.02740 -0.01564 -0.00021 -0.00056 -0.00708 -0.00614 -0.00072 0.08693 0.03462 -0.00010 0.08242 0.53159 0.00501 0.82048 0.00308 -0.04025 0.67081 0.08797 -0.46791 -0.52246 -0.88296 -0.00266 -0.72644 -0.73803 0.27230 -0.00180 -0.32643 -0.00021 0.03420 0.37364 -0.00503 -0.30243 0.06497 0.00211 -0.41773 0.01769 0.72099 0.07189 0.00265 0.24619 -0.10279 0.00108 -0.40359 0.00176 0.18995 -0.38412 -0.25770 -0.08887 -0.40757 -0.00755 0.04132 -0.56399 0.89707 0.01350 -0.33871 0.01030 -0.09890 0.71611 0.42781 0.32342 -0.16175 0.50808 0.39009 -1.10122 3.51220 0.18565 0.84300 0.05654 -0.89450 0.21789 -0.61198 0.33756 -0.16054 0.19076 -0.07569 -0.02614 0.00142 -0.01292 -0.03998 0.00221 -0.00691 -0.03771 -0.02148 -0.00147 -0.03746 0.00039 0.00001 -0.00003 0.00029 0.00007 0.00012 -0.00008 0.00004 -0.00016 -0.00001 0.09192 -0.04163 -0.07740 -0.01704 0.02384 0.04985 -0.01860 -0.12296 0.12859 0.06941 -0.10573 -0.03219 0.05455 0.08553 0.00042 -0.03153 0.00998 0.00045 0.11367 -0.01777 -0.08252 -0.00007 0.00843 0.00000 -0.00017 -0.00079 0.00218 0.00100 -0.00006 0.00023 -0.00511 -0.00369 -0.00027 0.20056 -0.04094 0.00031 -0.03091 -0.02336 -0.00066 -0.08381 -0.04799 -0.00965 0.03461 -0.03495 -0.02529 -0.01063 0.03748 -0.00031 -0.02514 -0.08731 -0.02618 0.00020 0.03158 -0.00017 0.02814 -0.03895 -0.00063 -0.01491 0.02902 -0.00006 -0.03079 -0.03702 0.03900 0.06327 0.00072 -0.12000 -0.10054 -0.00057 0.04466 0.00063 -0.08586 0.00113 -0.23905 0.00260 0.12112 0.00172 0.19436 0.01769 -0.00892 0.00063 0.08042 0.00682 -0.55572 -0.52162 0.63155 0.06694 -0.22806 0.21163 0.06322 0.37411 -0.11713 0.26746 0.57213 -0.11541 -0.08580 0.20134 0.09498 0.48140 -0.54645 -0.03854 -0.03534 -0.00495 -0.00571 0.00585 -0.00392 0.01159 0.00566 -0.00190 -0.02817 0.01591 -0.00410 0.00041 -0.00004 0.00002 -0.00138 0.00048 0.00054 0.00136 0.00031 0.00070 0.00043 0.00802 0.00425 0.00595 -0.01001 0.00712 0.01491 -0.01031 -0.04708 0.05744 0.04149 -0.06610 -0.01672 0.02763 0.05614 0.00037 -0.01179 0.01362 0.00032 0.07233 -0.00878 -0.05307 -0.00012 0.00205 0.00008 -0.00047 0.01624 0.02451 0.01366 -0.00006 0.00060 -0.01628 -0.01143 -0.00139 1.27480 -0.29592 0.00224 -0.23087 -0.01711 -0.00511 -0.65724 -0.30590 -0.05790 0.50648 0.07182 -0.47824 -0.20287 0.49827 -0.00346 -0.11183 -0.26082 -0.53632 -0.00047 0.01037 -0.00090 -0.27126 -0.21716 0.00286 0.29097 0.11493 -0.00213 -0.39296 0.11589 -0.28649 0.17383 0.00019 -0.43941 -0.48902 -0.00123 -0.14296 0.00156 -0.07754 0.07933 0.16685 -0.02151 0.00087 0.00056 0.16719 -0.09350 -0.30633 -0.00784 -0.57496 -0.00539 1.15241 1.20072 -0.57713 -0.57436 0.62420 -0.29517 -0.39707 0.11395 0.17625 -0.84899 0.10965 -0.67711 -0.15558 0.21355 0.09723 -0.10693 0.35123 0.00934 -0.14586 -0.02670 0.06392 -0.04285 0.03879 -0.05035 0.01018 -0.02260 -0.00962 -0.00382 0.00229 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21447 0.78637 1.05754 1.23969 1.36100 0.28142 0.42879 0.55715 0.01402 0.02075 0.02052 1.13229 0.85943 0.94842 0.89704 1.01426 1.18456 1.26083 0.20228 0.39433 0.50241 1.13234 0.85940 0.95279 0.89030 1.13378 1.04795 1.27127 0.34914 0.27412 0.50853 1.13250 0.85923 0.96545 0.88199 1.11558 1.20509 1.06361 0.28993 0.39830 0.41309 1.17423 0.81403 0.74656 0.42980 0.88813 0.90054 0.85962 -0.05696 -0.14385 0.27424 1.17447 0.81392 0.77622 0.33860 0.85759 0.88920 0.77539 0.01570 0.02153 0.18272 1.17438 0.81396 0.75524 0.56125 0.89726 0.96663 0.74887 -0.05665 0.18577 0.19813 1.17434 0.81412 0.75367 0.52825 0.89502 0.95048 0.78371 0.00324 0.17228 0.24411 1.17448 0.81405 0.74237 0.67169 0.81736 0.88272 0.83967 -0.00651 0.01375 0.27560 1.17443 0.81408 0.76130 0.51722 0.95452 0.90340 0.74084 0.11546 -0.05418 0.21439 1.17462 0.81388 0.80536 0.21537 0.91894 0.79416 0.73305 0.13208 0.05912 0.17019 0.50754 0.20292 0.50885 0.22348 0.51139 0.23129 0.44668 0.16261 0.46879 0.13539 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O C C C C C C C H H H H H 0.018283 -0.395843 -0.419608 -0.324756 0.113679 0.154652 -0.244827 -0.319232 -0.225172 -0.141466 0.183237 0.289544 0.267668 0.257318 0.390704 0.395818 0.00000 1.89323409e-01 4.00392546e-01 -5.46191786e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4812 1.0177 -0.0139 1.1258 -72.0537 -68.5430 -74.7060 11.6897 -0.0963 -0.3391 -0.2861 3.2246 -2.9384 11.6897 -0.0963 -0.3391 105.5012 -24.7820 7.0919 39.1615 0.3139 2.6447 39.9279 -12.2615 2.0545 -0.7500 -2175.1384 -856.4692 -84.3467 208.6077 17.9581 220.7855 -3.2661 19.2689 -0.6482 -419.1159 -392.5319 -170.8763 -2.4805 3.5966 47.6411 0 -508.2120655 3.64E-9 2.673E-4 -0.2127421,2.3973764,-2.1846344,8.6909722,-0.071573,-0.252116 C01 [X(C7H5Br1O3)] 0.1893234 0.4003925 -0.0054619 @ 0.000065569 -0.000049107 0.000006424 -0.000297807 -0.000020980 -0.000065093 -0.000081365 -0.000435089 -0.000099173 0.000432451 -0.000610189 0.000026558 -0.000214136 0.000067661 -0.000071905 0.000048746 -0.000289680 0.000186127 0.000186553 -0.000044841 0.000022853 -0.000112977 0.000028227 -0.000085263 -0.000239773 0.000254377 0.000005801 0.000121485 -0.000110336 -0.000038379 -0.000445219 0.001235125 0.000036154 -0.000019722 0.000090157 0.000007962 -0.000042868 -0.000020954 0.000007923 -0.000070260 -0.000066310 0.000027395 0.000655453 -0.000046592 0.000000699 0.000013871 0.000018533 0.000031917 211.9770999999999 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16BrOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000006972 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.9770999999999 0 1 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16BrOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16854.inp" -scrdir="/scratch/" chk=000006972-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 000006972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001175 0.000264 0.011007 0.003658 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.965634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.8746044067 121 279 121 39 39 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.9770999999999 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16BrOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 6.163972 0.000000 5.477849 4.257075 0.000000 6.619480 2.601277 2.315495 0.000000 4.253122 2.469208 2.409030 2.421697 0.000000 4.788694 1.376340 3.720008 2.864019 1.437500 0.000000 2.919262 3.753243 2.809636 3.705454 1.424262 2.477923 0.000000 4.247134 2.395794 4.874079 4.281329 2.465083 1.418618 2.843737 0.000000 1.961918 4.202602 4.207216 4.856568 2.435746 2.826929 1.397974 2.443983 0.000000 2.927827 3.685388 5.070339 5.098725 2.831243 2.448073 2.454977 1.404005 1.419723 0.000000 5.440433 2.874693 1.386731 1.276424 1.464720 2.489705 2.525414 3.789951 3.791205 4.295371 0.000000 3.044384 4.637806 2.452536 4.016938 2.174916 3.461543 1.092485 3.936121 2.180022 3.453551 2.742572 0.000000 5.108394 2.598887 5.837238 4.927222 3.448723 2.165032 3.936687 1.093043 3.443914 2.180804 4.653053 5.028996 0.000000 3.021816 4.562334 6.137364 6.171649 3.924963 3.439068 3.440940 2.168449 2.184316 1.093752 5.389119 4.354002 2.516776 0.000000 6.589004 1.018707 3.689949 1.701268 2.486621 1.954256 3.901309 3.242660 4.649150 4.401137 2.327688 4.606094 3.591964 5.366778 0.000000 6.458411 4.736121 0.994732 2.373891 3.256561 4.440886 3.799121 5.695632 5.195247 6.007388 1.956124 3.420284 6.599253 7.085572 3.997794 0.000000 C7H5BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.9770999999999 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16BrOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s1s7;s8s9;s3s4s5;s7;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;; 1.5810324 0.3997658 0.3190855 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= 2850 NPrTT= 14596 LenC2= 2751 LenP2D= 10029. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 6.02D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 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= 120 120 120 120 120 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -508.017102815198 -507.988362053114 0.028740762085 -508.144022806116 -0.155660753002 -508.118878063727 0.025144742389 -508.198208445997 -0.079330382270 -508.211598557350 -0.013390111353 -508.211928208874 -0.000329651524 -508.212019762675 -0.000091553801 -508.212032295882 -0.000012533207 -508.212033128798 -0.000000832916 -508.212033181260 -0.000000052461 -508.212033190168 -0.000000008909 -508.212033191217 -0.000000001048 -508.212033191300 -0.000000000083 -508.212033191327 -0.000000000027 -508.212033191324 0.000000000003 -508.212033191 16 4.970738716767e+02 -2.279222829649e+03 7.260623203745e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=28272687. IVT= 64153 IEndB= 64153 NGot= 402653184 MDV= 375345761 LenX= 375345761 LenY= 375330679 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652899 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=28262203. 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.27D-15 1.96D-09 XBig12= 3.67D+02 1.32D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 1.34D+02 2.84D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 1.70D+00 2.91D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 2.94D-03 7.16D-03. 42 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 8.65D-07 1.03D-04. 12 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 3.58D-11 5.30D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 2.33D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.357 0.024 112.313 0.050 0.023 37.254 314.633 -14.223 240.161 0.240 0.034 52.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT428.700S 2017-04-14T09:53:04.000+02:00 -18.83790 -18.80036 -18.79651 -10.06743 -10.00161 -9.97564 -9.95376 -9.94536 -9.94415 -9.93284 -1.04657 -0.99176 -0.95869 -0.81887 -0.76346 -0.72996 -0.68562 -0.63480 -0.58920 -0.56130 -0.51175 -0.48640 -0.45552 -0.45047 -0.42996 -0.42345 -0.41395 -0.37851 -0.36918 -0.36017 -0.35378 -0.33399 -0.32341 -0.30191 -0.27103 -0.26518 -0.26211 -0.26200 -0.21533 -0.11303 -0.05657 -0.05649 -0.02243 0.01759 0.03991 0.04760 0.05259 0.07218 0.09042 0.10944 0.13155 0.13911 0.15413 0.16362 0.18647 0.18686 0.21461 0.23894 0.24497 0.25333 0.27235 0.28094 0.32180 0.33145 0.33767 0.34150 0.35433 0.35682 0.36390 0.37483 0.38555 0.39248 0.39706 0.42034 0.42390 0.43689 0.44337 0.45298 0.47296 0.49023 0.50046 0.53054 0.57950 0.59003 0.61180 0.62639 0.66660 0.69151 0.70392 0.71227 0.74349 0.75804 0.77548 0.82584 0.88913 0.91200 0.92857 0.94675 0.96247 1.00438 1.02782 1.05400 1.10257 1.12943 1.14618 1.28998 1.39841 1.55558 1.69181 1.72457 7.52120 22.21686 22.44485 22.51858 22.55613 22.63096 22.65891 22.74362 41.43527 41.51239 41.52137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O C C C C C C C H H H H H 0.018264 -0.395821 -0.419606 -0.324772 0.113712 0.154460 -0.244646 -0.319238 -0.225154 -0.141469 0.183284 0.289468 0.267666 0.257321 0.390709 0.395822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O O C C C C C C C 0.018264 -0.005113 -0.023784 -0.324772 0.113712 0.154460 0.044822 -0.051572 -0.225154 0.115852 0.183284 0.00000 -8.63007933e-02 -4.34387699e-01 -2.97919764e-04 1.58357264e+02 2.37633921e-02 1.12312567e+02 5.00242700e-02 2.28596541e-02 3.72542657e+01 -11.8712 -6.8245 -1.5628 -0.0006 -0.0003 -0.0002 81.5931 133.5456 136.7395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.5920 133.5447 136.7394 146.2038 265.1773 271.2988 312.1295 357.5683 420.6948 429.7359 509.7900 519.8150 585.5137 609.2254 620.7792 680.1424 742.8790 754.1251 823.5863 837.5842 841.5906 912.5913 966.7632 1026.8746 1066.0154 1117.4295 1158.2735 1224.8637 1257.0987 1302.3891 1388.5051 1400.4152 1411.7061 1461.3176 1564.8488 1572.4018 1642.4417 3058.2286 3164.2172 3183.8433 3186.5147 3533.5447 9.1747 8.1757 10.3965 5.5836 12.5797 6.8505 6.9167 7.5136 3.1754 9.7584 4.6940 3.0813 1.2433 8.1659 5.2592 4.9070 5.7205 3.9398 1.4156 7.2830 1.1750 1.4366 1.3451 4.1654 2.2989 1.6924 1.5345 1.3662 3.4234 1.6055 5.8186 7.6343 1.9971 3.1556 4.2297 7.8321 5.0766 1.0682 1.0892 1.0938 1.0965 1.0642 0.0360 0.0859 0.1145 0.0703 0.5212 0.2971 0.3970 0.5660 0.3311 1.0618 0.7187 0.4906 0.2511 1.7857 1.1941 1.3374 1.8600 1.3201 0.5657 3.0103 0.4903 0.7049 0.7407 2.5878 1.5392 1.2451 1.2129 1.2077 3.1875 1.6045 6.6095 8.8213 2.3450 3.9702 6.1025 11.4092 8.0687 5.8862 6.4253 6.5329 6.5598 7.8291 0.4199 0.0343 0.4723 1.4099 0.4835 0.5962 0.0024 15.1768 11.9010 4.4335 16.6283 8.2630 158.2324 30.9141 43.3090 9.5239 21.7007 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