%chk=000046014.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046014

1 1
 O   -2.686500      0.4658000      0.9420000    
 O   -3.024100     -0.1367000      -1.278200    
 N    2.668800       1.551300     -0.2793000    
 N   -4.765100     -0.2186000      0.2531000    
 C    1.287500       1.255000      3.9600000E-02
 C   0.8984000     -9.9999998E-03  0.4578000    
 C    1.911500      -1.117900      0.5926000    
 C    2.850300       3.030500     -0.7210000    
 C    3.200500      0.6434000      -1.423800    
 C    3.674800       1.352100      0.8965000    
 C    1.402000      -2.427500     -1.3000000E-02
 C   0.3321000       2.264500     -7.6800004E-02
 C  -0.4280000     -0.2853000      0.7620000    
 C    2.422300      -3.552200      0.1614000    
 C   -1.003300       1.999200      0.2262000    
 C   -1.383400      0.7243000      0.6456000    
 C    1.905300      -4.866300     -0.4021000    
 C   -3.464300      1.6100001E-02 -0.1426000    
 C   -5.799000     -0.6879000     -0.6398000    
 H    2.881200     -0.9794000      0.1436000    
 H    2.088500      -1.268000       1.666400    
 H    3.910500       3.178900     -0.9571000    
 H    2.268000       3.210500      -1.630800    
 H    2.584200       3.691900      0.1102000    
 H    4.069700      6.6600002E-02  -1.093600    
 H    2.399300      1.0400000E-02  -1.817100    
 H    3.531800       1.291200      -2.243200    
 H    3.344800       2.003000       1.713200    
 H    3.732800      0.3286000       1.252600    
 H    4.664900       1.670000      0.5521000    
 H    1.188200      -2.287100      -1.080500    
 H   0.4718000      -2.761300      0.4572000    
 H   0.5350000       3.280900     -0.3918000    
 H  -0.7516000      -1.254000       1.127700    
 H    3.358800      -3.289200     -0.3442000    
 H    2.653400      -3.685200       1.224800    
 H   -1.743700       2.789600      0.1349000    
 H    1.689800      -4.776600      -1.471600    
 H   0.9890000      -5.179700      0.1083000    
 H    2.653000      -5.654800     -0.2713000    
 H   -5.008800     -5.2400000E-02   1.224600    
 H   -6.601000      5.4099999E-02 -0.6525000    
 H   -6.185800      -1.631400     -0.2474000    
 H   -5.415000     -0.8366000      -1.651700    


%chk=000046014-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046014

1 1
O -2.853266 0.902397 -0.018149
O -3.118287 -1.439809 0.436575
N 2.867155 1.575728 -0.128378
N -4.933321 0.035682 0.168947
C 1.350930 1.294833 -0.099228
C 0.826014 0.027490 0.300468
C 1.576478 -1.256076 0.675117
C 3.204420 2.979393 -0.645121
C 3.583437 0.599796 -1.074379
C 3.444667 1.497675 1.294353
C 1.493665 -2.350999 -0.431292
C 0.478714 2.353621 -0.455991
C -0.587891 -0.112426 0.330701
C 2.237955 -3.645055 -0.031271
C -0.912958 2.186605 -0.428788
C -1.453194 0.942847 -0.030414
C 2.124242 -4.746034 -1.107030
C -3.618530 -0.313051 0.225018
C -6.013549 -0.942539 0.365088
H 2.638691 -1.105082 0.935820
H 1.108778 -1.669297 1.588952
H 4.300840 3.076752 -0.647359
H 2.823284 3.100988 -1.668802
H 2.774340 3.738621 0.022567
H 4.658370 0.839976 -1.080419
H 3.432117 -0.429920 -0.738246
H 3.156138 0.725463 -2.080037
H 2.940434 2.257691 1.908946
H 3.260235 0.505283 1.719543
H 4.527331 1.695363 1.250013
H 1.902728 -1.966066 -1.388573
H 0.429921 -2.583229 -0.628730
H 0.850515 3.330941 -0.764990
H -1.017031 -1.068925 0.635714
H 3.308459 -3.419000 0.156651
H 1.826866 -4.020755 0.927308
H -1.583659 3.003502 -0.706445
H 2.558181 -4.416020 -2.069441
H 1.067757 -5.015865 -1.288741
H 2.655586 -5.662573 -0.796048
H -5.157125 1.013838 -0.020928
H -6.648576 -1.009729 -0.535520
H -6.640386 -0.664272 1.230212
H -5.561876 -1.927963 0.555326


