%chk=000046549.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046549

0 1
 O   -2.817000       1.875000     -0.5282000    
 O   -4.796200     -0.5322000      -1.610500    
 N   0.7671000     -0.9067000       1.045800    
 N    1.673400      7.9999998E-02   1.084800    
 N   -4.580800     -0.3107000     -0.4104000    
 C  -0.5850000     -0.7505000      0.6769000    
 C   -1.052700      0.4925000      0.2504000    
 C   -2.390100      0.6464000     -0.1152000    
 C   -1.454500      -1.839500      0.7378000    
 C    2.888700      9.1300003E-02  0.3812000    
 C   -3.259500     -0.4427000     -5.4200001E-02
 C   -2.791800      -1.685600      0.3723000    
 C    3.791700       1.144700      0.5530000    
 C    3.203200     -0.9507000     -0.4962000    
 C    4.998400       1.156100     -0.1466000    
 C    4.410000     -0.9392000      -1.195600    
 C    5.307600      0.1142000      -1.020800    
 C   -3.312400       2.757500      0.4753000    
 H  -0.3926000       1.354600      0.1920000    
 H    1.049800      -1.815400       1.396600    
 H   -1.102300      -2.813400       1.068100    
 H    1.512700      0.8331000       1.745200    
 H   -3.454400      -2.546600      0.4267000    
 H    3.563500       1.963500       1.230800    
 H    2.524500      -1.784400     -0.6562000    
 H    5.697300       1.976200     -1.0600000E-02
 H    4.650900      -1.749900      -1.877000    
 H    6.247100      0.1231000      -1.565500    
 H   -2.523100       3.000900       1.193700    
 H   -4.169000       2.317700      0.9955000    
 H   -3.637200       3.681200     -1.1300000E-02


%chk=000046549-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046549

0 1
O -2.244994 2.158447 -0.001439
O -5.191485 -0.951908 -0.315395
N 0.911840 -1.143991 1.406756
N 1.917938 -0.199556 1.550104
N -4.383633 0.064886 -0.252171
C -0.380069 -0.818748 0.983427
C -0.746330 0.506046 0.671841
C -2.066822 0.812473 0.261440
C -1.348036 -1.878905 0.884876
C 2.935340 -0.028202 0.579540
C -3.046833 -0.243160 0.159168
C -2.640713 -1.580961 0.480027
C 4.060776 0.779382 0.901165
C 2.847388 -0.633723 -0.701907
C 5.079301 0.978268 -0.052663
C 3.879085 -0.428086 -1.643173
C 4.999805 0.375324 -1.330748
C -3.521711 2.737807 -0.464128
H -0.014844 1.314719 0.731141
H 1.149947 -2.129350 1.558936
H -1.057333 -2.907048 1.132253
H 2.045405 0.199561 2.482568
H -3.410891 -2.355766 0.390795
H 4.134143 1.248264 1.890828
H 1.974931 -1.242060 -0.959565
H 5.940800 1.604511 0.205492
H 3.800996 -0.896187 -2.631038
H 5.794350 0.531040 -2.067487
H -4.319774 2.573069 0.277344
H -3.835778 2.285271 -1.418297
H -3.295497 3.809085 -0.581887