%chk=000046578.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046578

1 1
 O   -2.713800      0.8742000     -0.3230000    
 O   -3.130800      -1.267700      0.4798000    
 N    2.770400     -0.2145000     -7.2099999E-02
 N   -4.877600      0.1797000     -5.7999999E-03
 C    2.966300      -1.628000      0.4691000    
 C    3.509700      0.7535000      0.8492000    
 C    1.270500      8.3099999E-02 -0.1405000    
 C    3.361200     -8.2599998E-02  -1.472900    
 C    4.445400      -1.943600      0.5146000    
 C    3.354100       2.162400      0.3197000    
 C   0.6383000     -0.2179000      -1.300000    
 C   0.7014000      0.6224000      0.9643000    
 C  -0.7286000      5.3199999E-02  -1.362500    
 C  -0.6655000      0.8935000      0.9019000    
 C   -1.380600      0.6088000     -0.2616000    
 C   -3.549500     -0.1813000      9.1200002E-02
 C   -5.970800     -0.6953000      0.3486000    
 H    2.518800      -1.684000       1.468300    
 H    2.442300      -2.321200     -0.1994000    
 H    3.183600      0.6264000       1.885600    
 H    4.580100      0.5274000      0.8183000    
 H    2.949800      0.7955000      -1.983200    
 H    4.446300      4.7300000E-02  -1.397400    
 H    3.167100     -0.9975000      -2.043200    
 H    4.558800      -3.006300      0.7627000    
 H    4.967900      -1.803100     -0.4341000    
 H    4.976300      -1.409600       1.307200    
 H    2.325100       2.494200      0.1687000    
 H    3.797600       2.857000       1.043200    
 H    3.902300       2.320700     -0.6145000    
 H    1.088800     -0.6818000      -2.167200    
 H    1.199600      0.8294000       1.900600    
 H   -1.281800     -0.1772000      -2.269000    
 H   -1.169400       1.320000       1.765100    
 H   -5.098500       1.111200     -0.3441000    
 H   -6.554200     -0.2106000       1.135200    
 H   -5.608600      -1.664500      0.6992000    
 H   -6.598900     -0.8314000     -0.5351000    


%chk=000046578-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046578

1 1
O -2.769892 0.099480 0.686942
O -3.640659 -0.409027 -1.492760
N 2.914265 -0.214258 -0.062800
N -5.009110 0.059492 0.365430
C 3.376491 -1.422973 0.824003
C 3.586144 1.099854 0.441338
C 1.394857 -0.122176 0.063826
C 3.356070 -0.461231 -1.500602
C 4.876066 -1.735824 0.804140
C 3.136600 2.357091 -0.308274
C 0.546332 -0.399636 -1.026746
C 0.840615 0.210436 1.324185
C -0.856287 -0.340392 -0.880069
C -0.553262 0.274414 1.478447
C -1.408745 0.000053 0.380179
C -3.831151 -0.118233 -0.292554
C -6.310583 -0.078514 -0.305777
H 3.038967 -1.186434 1.845858
H 2.782408 -2.279857 0.462902
H 3.349926 1.175675 1.514536
H 4.672522 0.944127 0.339049
H 2.915054 0.299681 -2.157443
H 4.451636 -0.391304 -1.548706
H 3.036459 -1.465109 -1.816208
H 5.037695 -2.597023 1.477023
H 5.245585 -2.037334 -0.189420
H 5.500026 -0.912370 1.189345
H 2.044145 2.498576 -0.267471
H 3.603155 3.229810 0.181682
H 3.462572 2.368294 -1.361492
H 0.934174 -0.666557 -2.012352
H 1.465844 0.430997 2.195341
H -1.510839 -0.551644 -1.726364
H -0.997124 0.534628 2.442986
H -4.968494 0.296450 1.357946
H -6.905192 -0.885635 0.156550
H -6.134113 -0.328040 -1.363057
H -6.879057 0.866313 -0.252714


