%chk=000080539.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000080539

0 1
 S   -2.063700      -3.176600      2.1000000E-02
 O   -2.300100      -3.610000      -1.537600    
 O  -0.6940000      -3.535600      0.3583000    
 O   -3.178400      -3.684900      0.8052000    
 N   -3.690200       3.440000      0.2747000    
 N    1.279200      0.9851000     -0.5677000    
 N    1.861100      0.8197000      0.5282000    
 C   -1.124800      0.7474000     -0.1541000    
 C   -2.379300       1.367100      5.8400001E-02
 C   -1.044000     -0.6546000     -0.1625000    
 C   -2.183800      -1.434500      3.5700001E-02
 C   -2.460200       2.769100      6.6699997E-02
 C   1.1800000E-02   1.548000     -0.3520000    
 C   -3.516100      0.5664000      0.2561000    
 C   -3.417400     -0.8252000      0.2446000    
 C   -1.320500       3.548900     -0.1316000    
 C  -8.6800002E-02   2.939600     -0.3406000    
 C    3.130300      0.2558000      0.3128000    
 C    4.230800       1.085100      0.1205000    
 C    3.276600      -1.127600      0.2930000    
 C    5.490300      0.5253000     -9.3599997E-02
 C    4.536200      -1.687500      7.8900002E-02
 C    5.643100     -0.8609000     -0.1144000    
 H  -9.1399997E-02  -1.148100     -0.3385000    
 H   -4.504800      0.9829000      0.4218000    
 H   -4.319300      -1.412300      0.3930000    
 H   0.7936000       3.558400     -0.4952000    
 H   -1.380300       4.634500     -0.1259000    
 H   -4.555700       2.945200      0.4262000    
 H   -3.704900       4.452100      0.2734000    
 H   -1.635500      -3.263300      -2.178200    
 H    4.120900       2.166100      0.1359000    
 H    2.420200      -1.779300      0.4440000    
 H    6.352100       1.168800     -0.2440000    
 H    4.655100      -2.766800      6.2899999E-02
 H    6.623800      -1.296900     -0.2811000    


%chk=000080539-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000080539

0 1
S -2.427697 -3.060091 -1.350727
O -2.392071 -2.627087 -3.160992
O -1.037111 -3.789742 -0.964992
O -3.844909 -3.777179 -1.034646
N -3.701692 3.405631 0.869989
N 1.177120 0.559907 0.236611
N 2.286436 1.197935 0.532896
C -1.250001 0.649999 0.068212
C -2.517399 1.335470 0.215499
C -1.241299 -0.694287 -0.425321
C -2.450419 -1.293470 -0.733947
C -2.519244 2.700774 0.709432
C -0.010789 1.314471 0.407891
C -3.727723 0.644199 -0.122351
C -3.715202 -0.666836 -0.599813
C -1.285137 3.319728 1.032168
C -0.061108 2.643407 0.884919
C 3.480480 0.427615 0.372560
C 3.529736 -0.940850 -0.024022
C 4.686892 1.126294 0.649505
C 4.774357 -1.586513 -0.139639
C 5.930046 0.471707 0.529113
C 5.977999 -0.886346 0.134452
H -0.283281 -1.210415 -0.531813
H -4.701482 1.133797 -0.013810
H -4.633666 -1.205955 -0.847058
H 0.883762 3.133287 1.138980
H -1.291646 4.351149 1.405232
H -4.606985 3.005668 0.645973
H -3.680587 4.361213 1.216651
H -2.399231 -3.487485 -3.673757
H 2.593522 -1.468146 -0.229688
H 4.618465 2.175876 0.954462
H 4.814160 -2.638939 -0.442322
H 6.857142 1.014741 0.742546
H 6.942463 -1.398127 0.042110


