%chk=000046981.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046981

1 1
 O    1.934500      4.0800001E-02  0.9740000    
 O    2.487300     -0.2506000      -1.265600    
 N   -2.624600      -1.230900     -7.1300000E-02
 N    4.055300     -0.6225000      0.4034000    
 C   -1.540200     -0.1604000      7.3500000E-02
 C   -3.126800      -1.228800      -1.512400    
 C   -3.759000     -0.9150000      0.8995000    
 C   -2.101500      -2.629700      0.2483000    
 C   -1.900200       1.117500     -0.1962000    
 C  -0.3113000     -0.5813000      0.4583000    
 C  -0.9114000       2.092700     -6.4300001E-02
 C   0.6773000      0.3939000      0.5899000    
 C   0.3773000       1.730900      0.3288000    
 C   -1.231900       3.522100     -0.3433000    
 C    2.810300     -0.2787000     -8.1600003E-02
 C    5.164900     -0.9999000     -0.4410000    
 H   -2.273300      -1.378800      -2.181500    
 H   -3.840500      -2.051500      -1.624200    
 H   -3.635800     -0.2860000      -1.730200    
 H   -4.245700      2.1400001E-02  0.6136000    
 H   -4.490200      -1.727800      0.8432000    
 H   -3.346700     -0.8502000       1.911600    
 H   -1.776500      -2.672000       1.293100    
 H   -2.932000      -3.333200      0.1190000    
 H   -1.311100      -2.898200     -0.4605000    
 H   -2.897800       1.412400     -0.4995000    
 H  -1.7500000E-02  -1.598600      0.6761000    
 H    1.151500       2.486900      0.4358000    
 H  -0.3428000       4.072500     -0.6693000    
 H   -1.973800       3.609700      -1.144400    
 H   -1.628200       4.000900      0.5576000    
 H    4.199500     -0.6095000       1.408300    
 H    5.473800      -2.011300     -0.1661000    
 H    5.988200     -0.3068000     -0.2520000    
 H    4.890200     -0.9703000      -1.497900    


%chk=000046981-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046981

1 1
O 2.151339 0.574521 0.094235
O 2.272914 -1.819430 -0.006033
N -2.543478 -1.217708 -0.225738
N 4.170150 -0.437880 0.167572
C -1.521514 -0.076227 -0.128878
C -3.355559 -1.069420 -1.520273
C -3.483761 -1.167050 0.986530
C -1.887775 -2.599999 -0.245746
C -2.007653 1.248848 -0.101334
C -0.152370 -0.380416 -0.068967
C -1.089411 2.326273 -0.009574
C 0.754928 0.707705 0.023252
C 0.294585 2.040153 0.052462
C -1.577343 3.761582 0.022972
C 2.839379 -0.702588 0.077329
C 5.187048 -1.500431 0.177002
H -2.659862 -1.094974 -2.371691
H -4.075702 -1.900027 -1.585087
H -3.889393 -0.109864 -1.510743
H -4.006259 -0.201514 1.004959
H -4.212664 -1.988610 0.905550
H -2.880203 -1.276345 1.899439
H -1.313066 -2.749992 0.679008
H -2.688594 -3.352189 -0.311394
H -1.226910 -2.683674 -1.119982
H -3.076991 1.479170 -0.148438
H 0.258649 -1.388709 -0.089330
H 1.028975 2.848214 0.124534
H -1.163562 4.340701 -0.822333
H -2.676650 3.826050 -0.031207
H -1.255018 4.269198 0.950074
H 4.454684 0.541488 0.227230
H 5.783302 -1.459831 1.105002
H 5.861962 -1.403171 -0.691211
H 4.677123 -2.474155 0.123509


