%chk=000094442.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000094442

0 1
 S   -2.906700      0.1262000      0.3347000    
 O   -3.776200       1.290100      0.4022000    
 O   -2.916700     -0.8554000       1.408200    
 N    3.580600     -3.2200001E-02 -0.1460000    
 N   -3.126600     -0.6539000      -1.183700    
 N   -4.398200      -1.192800      -1.161700    
 C  -0.1483000     -0.1802000      0.1511000    
 C    1.153700      0.3549000      6.3000000E-03
 C   -1.251000      0.6893000      0.1606000    
 C    2.256400     -0.5148000     -3.1999999E-03
 C    1.314900       1.743900     -0.1249000    
 C  -0.3094000      -1.569200      0.2820000    
 C   -1.072600       2.066800      2.9200001E-02
 C    2.077900      -1.892200      0.1280000    
 C   0.2080000       2.593000     -0.1134000    
 C   0.7974000      -2.418400      0.2703000    
 C    4.165600      0.1098000      -1.461000    
 C    4.351200      0.3350000       1.021600    
 H    2.295500       2.199600     -0.2368000    
 H   -1.270000      -2.062600      0.3571000    
 H   -1.905900       2.762800      2.9800000E-02
 H    2.930900      -2.566300      0.1186000    
 H   0.3466000       3.665500     -0.2162000    
 H   0.6594000      -3.491800      0.3632000    
 H    3.705100      0.9430000      -2.001800    
 H    4.025700     -0.8028000      -2.050700    
 H    5.243100      0.2990000      -1.408200    
 H    4.709600     -0.5627000       1.536300    
 H    3.749500      0.9185000       1.727200    
 H    5.222600      0.9437000      0.7582000    
 H   -3.004500     -7.1000002E-02  -2.022500    
 H   -4.480800      -1.760700      -2.004000    
 H   -5.048700     -0.4166000      -1.282800    


%chk=000094442-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000094442

0 1
S -3.020903 0.482254 0.209975
O -3.838885 1.824849 0.708969
O -3.204430 -0.926085 1.078367
N 3.659312 0.073313 -0.244102
N -4.011918 -0.375628 -1.723309
N -4.311750 -1.627119 -1.305085
C -0.144132 0.002961 -0.047322
C 1.216109 0.521332 -0.102034
C -1.179582 0.969675 0.172157
C 2.322074 -0.407737 -0.287986
C 1.426304 1.936435 -0.035463
C -0.380030 -1.397067 -0.247770
C -0.963612 2.338818 0.289466
C 2.033442 -1.760193 -0.554471
C 0.369724 2.827712 0.165479
C 0.693683 -2.240967 -0.535943
C 4.703636 -0.711084 -0.920918
C 4.148458 0.726405 0.993358
H 2.438369 2.319800 -0.192991
H -1.392963 -1.792264 -0.132781
H -1.813637 3.008434 0.459877
H 2.848391 -2.470161 -0.723433
H 0.553694 3.906078 0.204234
H 0.515281 -3.309271 -0.703475
H 4.355348 -1.028151 -1.917892
H 5.017790 -1.615658 -0.348925
H 5.596472 -0.073756 -1.053536
H 4.652065 -0.010366 1.658902
H 3.314999 1.169729 1.557059
H 4.875561 1.524189 0.750452
H -4.824716 0.252507 -1.512750
H -3.602837 -2.328310 -1.530325
H -4.873218 -1.813175 -0.460083


