%chk=000053112.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000053112

0 1
 O   -2.748900     -0.8876000      0.1553000    
 O  -0.9707000     -0.8269000      -1.350100    
 N   -3.805100       2.936300      -1.052200    
 N    5.982600       1.665600     -0.7025000    
 N    1.036600      -2.454000     -0.4666000    
 C   -2.549200       1.503300      0.4232000    
 C   -2.943000       2.779900     -2.9800000E-02
 C   -3.082300      0.3803000     -0.2238000    
 C   -1.647000       1.377000       1.493000    
 C   -1.132000       2.509400       2.117400    
 C   -2.412600       3.895300      0.6130000    
 C   -3.970600      0.5383000      -1.277700    
 C   -4.296900       1.826700      -1.649600    
 C   -1.515700       3.769900       1.676800    
 C  -0.1755000       2.371800       3.252400    
 C    4.892700      0.8176000     -0.4162000    
 C   -1.334300      -2.786500     -4.1000001E-02
 C   -5.248300       2.044900      -2.778200    
 C    2.751000     -0.8486000      0.1466000    
 C   -1.634900      -1.407900     -0.5050000    
 C  -3.3900000E-02  -3.249900     -3.8899999E-02
 C    4.396900      0.7341000      0.8850000    
 C    4.310300      6.2500000E-02  -1.434300    
 C    3.319000     -0.1047000       1.168200    
 C    3.232300     -0.7762000      -1.151000    
 C   -2.391900      -3.569400      0.3800000    
 C    1.612300      -1.733600      0.4454000    
 C   0.2203000      -4.548600      0.4020000    
 C    6.192700       2.876000      6.6600002E-02
 C    6.915100       1.330800      -1.760500    
 C   -2.137500      -4.868200      0.8207000    
 C  -0.8315000      -5.357800      0.8318000    
 H   -1.342400      0.3956000       1.850700    
 H   -2.697600       4.893800      0.2866000    
 H   -4.391700     -0.3220000      -1.787500    
 H   -1.127500       4.667400       2.151100    
 H  -0.7221000       2.232600       4.190200    
 H   0.4606000       3.258400       3.348100    
 H   0.4905000       1.515300       3.101100    
 H   -6.218100       1.590300      -2.552100    
 H   -5.409800       3.113300      -2.956100    
 H   -4.853100       1.605600      -3.699800    
 H    4.834700       1.299700       1.702600    
 H    4.664700      0.1140000      -2.459900    
 H    2.942400     -0.1628000       2.185600    
 H    2.794900      -1.351100      -1.962100    
 H   -3.420000      -3.220300      0.3679000    
 H    1.265100      -1.754900       1.496000    
 H    1.234000      -4.940600      0.4138000    
 H    5.249500       3.401700      0.2537000    
 H    6.673000       2.649000       1.024200    
 H    6.842000       3.577000     -0.4699000    
 H    6.501900       1.594800      -2.739700    
 H    7.164900      0.2638000      -1.752100    
 H    7.858400       1.876000      -1.643400    
 H   -2.956700      -5.499800       1.152000    
 H  -0.6338000      -6.369400       1.174000    


%chk=000053112-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000053112

0 1
O -2.131225 -0.349509 0.523009
O -0.176352 -0.319720 -0.788637
N -3.930004 3.289992 -0.775094
N 6.927947 0.966497 -2.116958
N 1.732520 -2.433393 -0.024255
C -3.438830 1.608908 1.004629
C -4.063261 2.823130 0.527956
C -2.658804 0.872905 0.046128
C -3.618322 1.201237 2.363545
C -4.393406 1.960428 3.249759
C -4.855629 3.583442 1.445636
C -2.525843 1.339181 -1.261045
C -3.181102 2.564683 -1.633784
C -5.014881 3.162843 2.766184
C -4.584944 1.542493 4.696268
C 5.804137 0.405513 -1.512972
C -0.708664 -2.270309 0.617869
C -3.038743 3.084657 -3.049474
C 3.483537 -0.758069 -0.272498
C -0.904627 -0.923069 0.026544
C 0.557680 -2.960043 0.527763
C 5.196978 1.012618 -0.363838
C 5.213083 -0.802528 -2.022437
C 4.066675 0.437036 0.232846
C 4.085128 -1.362600 -1.414437
C -1.823724 -2.943287 1.201649
C 2.301833 -1.320373 0.370118
C 0.626492 -4.307622 0.994075
C 7.514072 2.202457 -1.579438
C 7.525749 0.335470 -3.302743
C -1.720477 -4.257235 1.684437
C -0.482846 -4.943080 1.573121
H -3.133394 0.279601 2.701349
H -5.323163 4.498329 1.068774
H -1.926935 0.802131 -1.996963
H -5.625464 3.757631 3.456993
H -5.657884 1.429791 4.942169
H -4.173149 2.300813 5.389494
H -4.085413 0.582671 4.911644
H -3.416895 2.350003 -3.785229
H -3.606734 4.021327 -3.156635
H -1.978050 3.277535 -3.297585
H 5.606526 1.934585 0.057232
H 5.641923 -1.297156 -2.898375
H 3.616439 0.925123 1.106764
H 3.636578 -2.280396 -1.809056
H -2.777696 -2.412365 1.249255
H 1.908126 -0.754106 1.240033
H 1.584598 -4.826186 0.891066
H 6.794626 3.045333 -1.610638
H 7.847301 2.074472 -0.530038
H 8.392215 2.483705 -2.181048
H 6.808791 0.285624 -4.146539
H 7.874945 -0.694242 -3.087608
H 8.395121 0.925741 -3.631504
H -2.592528 -4.751456 2.124390
H -0.390227 -5.973967 1.933130


