%chk=000052316.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000052316

0 1
 O   0.3786000      -2.932800      0.3949000    
 O    4.270400       1.948900     -0.2214000    
 O    2.398800       2.869800     -0.9055000    
 N   -1.865800      0.4330000     -7.9899997E-02
 N    3.042100       1.884600     -0.4697000    
 C   -1.138400     -0.7252000     -0.5977000    
 C   0.3354000     -0.6400000     -0.3023000    
 C   -1.707100      0.5297000       1.370700    
 C   -3.282000      0.3475000     -0.4347000    
 C    1.018100      -1.749200      0.1789000    
 C   0.9938000      0.5635000     -0.5197000    
 C    2.359200      0.6590000     -0.2510000    
 C    2.383500      -1.653600      0.4476000    
 C    3.054100     -0.4495000      0.2327000    
 C   -2.442800       1.708800       1.928800    
 C   -3.477400      0.3081000      -1.919100    
 C   -3.429500       1.617700       2.827800    
 C   -4.057000     -0.7066000      -2.570600    
 C    1.166100      -4.013600      0.8903000    
 H   -1.573100      -1.649500     -0.1964000    
 H   -1.208200     -0.7924000      -1.690400    
 H   -2.042200     -0.3952000       1.860700    
 H  -0.6607000      0.6734000       1.660600    
 H   -3.756800     -0.5208000      4.2500000E-02
 H   -3.831900       1.234600     -9.9600002E-02
 H   0.4445000       1.414800     -0.9139000    
 H    2.988000      -2.471400      0.8245000    
 H    4.118000     -0.4107000      0.4528000    
 H   -2.143300       2.696300       1.585500    
 H   -3.132000       1.163800      -2.494500    
 H   -3.919800       2.511800       3.197200    
 H   -3.764900      0.6590000       3.207400    
 H   -4.172300     -0.6728000      -3.648400    
 H   -4.422200      -1.582700      -2.046300    
 H   0.4975000      -4.873600       1.002800    
 H    1.943400      -4.307600      0.1768000    
 H    1.571700      -3.795500       1.884200    


%chk=000052316-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000052316

0 1
O 0.587206 -3.153661 0.279844
O 4.067252 2.187029 -0.226762
O 1.947676 3.021491 -0.362033
N -2.002041 0.183531 0.186370
N 2.780358 2.039058 -0.236277
C -1.210012 -1.044968 -0.035266
C 0.294587 -0.800865 0.016824
C -2.066900 0.573263 1.621393
C -3.336452 0.150722 -0.468400
C 1.195462 -1.901088 0.168925
C 0.835473 0.487242 -0.119572
C 2.235920 0.676365 -0.095572
C 2.600746 -1.702215 0.193146
C 3.127413 -0.405397 0.059879
C -2.485736 2.016765 1.806474
C -3.229492 0.183019 -1.978421
C -3.461701 2.438784 2.648402
C -3.865006 -0.670409 -2.820109
C 1.445829 -4.333796 0.448238
H -1.470940 -1.857112 0.684130
H -1.464878 -1.439303 -1.038326
H -2.742416 -0.097795 2.208248
H -1.048017 0.445896 2.038619
H -3.944726 -0.732452 -0.149288
H -3.880100 1.053557 -0.126382
H 0.157312 1.334501 -0.249115
H 3.284486 -2.546965 0.311215
H 4.204105 -0.218422 0.073560
H -1.916227 2.746227 1.211961
H -2.591225 0.983738 -2.379941
H -3.694367 3.502528 2.768951
H -4.051059 1.732027 3.246859
H -3.777304 -0.575289 -3.908075
H -4.498946 -1.483640 -2.443567
H 0.750486 -5.182018 0.520995
H 2.111473 -4.468090 -0.425042
H 2.047561 -4.260655 1.373715


