%chk=000046524.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046524

0 1
 O  -0.5752000     -0.5782000       1.801300    
 O   0.4725000       1.304800      -2.296200    
 O    2.635600      -2.498100     -0.9532000    
 N    1.169300      -1.494700      0.5618000    
 N    1.591300     -0.5612000      -1.569200    
 C   0.3994000      0.7951000      7.1699999E-02
 C    1.525300       1.625000      0.7148000    
 C  -0.9084000       1.600900      0.1221000    
 C   0.2514000     -0.4848000      0.8921000    
 C   0.7859000      0.5491000      -1.377500    
 C    1.709700       2.936400     -3.8800001E-02
 C    1.218200       1.880000       2.185100    
 C   -2.030300      0.8260000     -0.4871000    
 C    1.867900      -1.578300     -0.6582000    
 C    1.293500      -2.622300       1.477900    
 C   -3.131900      0.4652000      0.1875000    
 C   -4.250400     -0.3362000     -0.4096000    
 C   -4.023800      -1.828600     -0.2244000    
 H    2.475500       1.076200      0.6640000    
 H  -0.8489000       2.533000     -0.4499000    
 H   -1.190800       1.879300       1.142100    
 H    2.548900       3.485700      0.4076000    
 H    1.978300       2.803000      -1.089200    
 H   0.8513000       3.609300      3.1700000E-02
 H    2.054800       2.433900       2.630700    
 H    1.130000      0.9650000       2.776200    
 H   0.3352000       2.501600       2.352100    
 H    1.981600     -0.6780000      -2.500200    
 H   -1.957000      0.5556000      -1.537200    
 H    1.029800      -2.329900       2.498100    
 H    2.315400      -3.012200       1.466900    
 H   0.6117000      -3.410100       1.142500    
 H   -3.228400      0.7241000       1.238900    
 H   -5.194300     -3.8600001E-02  6.0800001E-02
 H   -4.350300     -0.1143000      -1.478900    
 H   -3.948200      -2.088600      0.8370000    
 H   -4.858600      -2.393100     -0.6519000    
 H   -3.104600      -2.156600     -0.7216000    


%chk=000046524-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046524

0 1
O -0.311849 -0.558616 2.026148
O 0.440368 1.408770 -2.262579
O 2.556040 -2.530002 -1.078910
N 1.173355 -1.515097 0.534512
N 1.568371 -0.485484 -1.576911
C 0.392028 0.866757 0.147353
C 1.594202 1.739199 0.788817
C -0.984232 1.594581 0.252420
C 0.347436 -0.442512 0.959376
C 0.756687 0.635132 -1.322305
C 1.974017 2.967286 -0.072672
C 1.271976 2.185298 2.235338
C -2.105804 0.880672 -0.480705
C 1.825460 -1.571396 -0.718268
C 1.277012 -2.694633 1.427533
C -3.120791 0.217791 0.133528
C -4.249674 -0.497754 -0.578761
C -4.304701 -2.008151 -0.229179
H 2.475734 1.064295 0.822908
H -0.861155 2.611315 -0.163223
H -1.235645 1.680241 1.322028
H 2.766672 3.534891 0.448360
H 2.352875 2.693545 -1.071130
H 1.114237 3.645289 -0.214783
H 2.187993 2.594419 2.699344
H 0.904634 1.357461 2.864214
H 0.510870 2.985783 2.242802
H 1.937216 -0.588969 -2.528075
H -2.076510 0.928688 -1.579141
H 1.599244 -2.371739 2.429972
H 2.008457 -3.387634 0.988818
H 0.294000 -3.184885 1.520066
H -3.133456 0.169592 1.234562
H -5.216993 -0.034128 -0.293517
H -4.144999 -0.368025 -1.673042
H -4.412646 -2.157953 0.861206
H -5.160582 -2.499752 -0.727175
H -3.378449 -2.518873 -0.549132


