%chk=000048940.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000048940

0 1
 S    1.397000       1.594400      -1.323000    
 O   0.5351000      -2.206800     -9.1799997E-02
 O    1.368800      -1.539800      -2.131200    
 N   -3.482200     -0.8757000      0.1031000    
 C   -2.278500      -1.659900      0.3509000    
 C   -1.694800      -2.164100     -0.9651000    
 C   -4.328600     -0.8387000       1.297000    
 C   -3.135000      0.4838000     -0.3150000    
 C  -0.4469000      -3.006100     -0.7365000    
 C   -3.618400     -0.1540000       2.452400    
 C   -4.379200       1.292500     -0.6407000    
 C    2.356600     -0.7315000     -0.1174000    
 C    1.382400      -1.523300     -0.9102000    
 C    2.449500      0.6566000     -0.2210000    
 C   0.5387000       2.689300     -0.1594000    
 C  -0.4336000       3.599900     -0.9007000    
 C    3.197100      -1.423500      0.7546000    
 C    3.382900       1.352300      0.5476000    
 C    4.130400     -0.7276000       1.523000    
 C    4.223300      0.6601000       1.419400    
 C   -1.164400       4.522100      6.4199999E-02
 H   -2.516800      -2.545100      0.9560000    
 H   -1.523900      -1.088700      0.9058000    
 H   -2.439400      -2.769900      -1.495900    
 H   -1.431600      -1.326000      -1.618800    
 H   -5.296100     -0.3644000       1.101600    
 H   -4.585400      -1.864900       1.591000    
 H   -2.501300       1.023400      0.3976000    
 H   -2.556300      0.4398000      -1.244700    
 H  -7.6499999E-02  -3.427600      -1.678400    
 H  -0.6710000      -3.852400     -7.8000002E-02
 H   -2.667800     -0.6222000       2.722800    
 H   -3.456200      0.9151000       2.289900    
 H   -4.254200     -0.2274000       3.343200    
 H   -5.060800      0.7414000      -1.297800    
 H   -4.924900       1.604700      0.2547000    
 H   -4.091200       2.209600      -1.167300    
 H   5.0000002E-04   2.076000      0.5714000    
 H    1.268900       3.299200      0.3818000    
 H   -1.175000       3.003700      -1.446600    
 H   0.1017000       4.212800      -1.636100    
 H    3.140600      -2.505400      0.8440000    
 H    3.485900       2.432300      0.4784000    
 H    4.785900      -1.266500       2.200800    
 H    4.952300       1.201200       2.015600    
 H   -1.741800       3.946200      0.7947000    
 H  -0.4602000       5.160400      0.6073000    
 H   -1.857800       5.169100     -0.4823000    


%chk=000048940-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000048940

0 1
S 1.415389 2.628476 -1.497186
O 0.150735 -1.640885 -0.531764
O 0.063866 0.240267 -1.907414
N -4.067224 -2.154033 0.691157
C -2.661304 -2.488159 0.346419
C -2.271867 -1.986322 -1.062294
C -4.713944 -3.150116 1.583536
C -4.231640 -0.738571 1.112000
C -0.822933 -2.315791 -1.444156
C -4.165246 -3.245065 3.035539
C -5.701607 -0.281570 1.161783
C 1.462675 0.269037 0.094744
C 0.511346 -0.329760 -0.877415
C 1.952559 1.609040 -0.071336
C 2.343250 4.262141 -1.189889
C 1.972071 5.229816 -2.328917
C 1.893015 -0.502127 1.210752
C 2.859868 2.117318 0.897412
C 2.791295 0.016978 2.158200
C 3.273570 1.336419 1.993989
C 2.662980 6.601403 -2.154073
H -2.559426 -3.591623 0.365512
H -1.931976 -2.088113 1.092384
H -2.944421 -2.461910 -1.802717
H -2.424013 -0.895826 -1.153609
H -5.796973 -2.930212 1.618948
H -4.616627 -4.138951 1.094669
H -3.744922 -0.536509 2.100435
H -3.697672 -0.111330 0.374574
H -0.607845 -2.000061 -2.480049
H -0.594524 -3.387527 -1.313440
H -3.088365 -3.494777 3.044186
H -4.300277 -2.295959 3.585847
H -4.701265 -4.035863 3.593152
H -6.199461 -0.493582 0.198907
H -6.270566 -0.785324 1.964019
H -5.753468 0.806277 1.351837
H 2.035209 4.673021 -0.211961
H 3.429771 4.063794 -1.184165
H 0.873777 5.366175 -2.355338
H 2.262033 4.786015 -3.300604
H 1.503141 -1.518522 1.306501
H 3.253562 3.131680 0.804255
H 3.111921 -0.592035 3.009321
H 3.975050 1.762629 2.720240
H 2.361975 7.082748 -1.204821
H 3.764208 6.497869 -2.148520
H 2.392101 7.283820 -2.979751


