%chk=000046777.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046777

1 1
 O  -0.6958000      0.3342000     -0.7060000    
 O   -1.037100      0.6268000       1.580800    
 N    3.868500      -1.023000      0.2005000    
 C    2.837600      6.8000004E-02 -9.9299997E-02
 C    4.520000     -0.7254000       1.548000    
 C    4.909700      -1.034600     -0.9153000    
 C    3.235700      -2.411000      0.2741000    
 C    1.552700     -0.3304000     -0.2595000    
 C    3.296600       1.340100     -0.1774000    
 C   0.6130000      0.6639000     -0.5314000    
 C    2.356600       2.334400     -0.4497000    
 C    1.014800       1.996200     -0.6267000    
 C   -1.454100      0.3457000      0.4673000    
 C   -2.867500     -2.3100000E-02  0.1977000    
 C   -3.859400      0.5099000      0.9945000    
 C   -3.142900     -0.8883000     -0.8410000    
 C   -5.186600      0.1626000      0.7410000    
 C   -4.470000      -1.235700      -1.094200    
 C   -5.491900     -0.7101000     -0.3036000    
 H    3.735300     -0.6469000       2.307400    
 H    5.194300      -1.553500       1.789300    
 H    5.101100      0.1987000       1.486600    
 H    5.475400     -9.8999999E-02 -0.9077000    
 H    5.596100      -1.867300     -0.7305000    
 H    4.396800      -1.175700      -1.872100    
 H    2.799600      -2.669300     -0.6965000    
 H    4.033800      -3.129500      0.4935000    
 H    2.511100      -2.442400       1.094500    
 H    1.179800      -1.343400     -0.1998000    
 H    4.332200       1.628200     -4.5000002E-02
 H    2.669200       3.372000     -0.5242000    
 H   0.2881000       2.775500     -0.8394000    
 H   -3.634500       1.192700       1.808400    
 H   -2.364200      -1.320900      -1.461800    
 H   -5.982300      0.5722000       1.356500    
 H   -4.707700      -1.917900      -1.905400    
 H   -6.525100     -0.9811000     -0.5006000    


%chk=000046777-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046777

1 1
O -0.775106 0.507454 -0.556438
O -0.864196 -1.419612 0.803898
N 3.956772 -0.862884 0.537053
C 2.924173 0.049071 -0.137618
C 4.799628 -0.038736 1.521515
C 4.867511 -1.484071 -0.532310
C 3.314566 -2.009066 1.321765
C 1.553117 -0.221561 0.020367
C 3.395299 1.138988 -0.900082
C 0.622802 0.642302 -0.616704
C 2.446653 1.981635 -1.522760
C 1.066575 1.741829 -1.386897
C -1.469984 -0.531888 0.160065
C -2.930780 -0.385436 0.016614
C -3.751129 -1.347654 0.670670
C -3.526623 0.663226 -0.737666
C -5.152004 -1.260027 0.569538
C -4.929848 0.743502 -0.832991
C -5.743493 -0.215020 -0.181762
H 4.127788 0.397983 2.274890
H 5.536028 -0.702820 2.000239
H 5.315991 0.764459 0.979078
H 5.391346 -0.686782 -1.076483
H 5.597810 -2.142030 -0.036208
H 4.242927 -2.058906 -1.231564
H 2.721997 -2.636983 0.641388
H 4.123744 -2.607035 1.767722
H 2.675039 -1.601371 2.117383
H 1.159912 -1.054199 0.600842
H 4.460730 1.355102 -1.026418
H 2.792805 2.831425 -2.117847
H 0.326672 2.388689 -1.865426
H -3.275757 -2.147834 1.247113
H -2.892920 1.399293 -1.238325
H -5.783491 -1.999547 1.071679
H -5.391774 1.549219 -1.412178
H -6.833882 -0.148117 -0.259141


