%chk=000046874.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046874

0 1
 S   -1.840400     -0.3535000     -4.6399999E-02
 S   0.1597000       1.901200     -9.1499999E-02
 O   -1.810400     -0.2630000      -1.492900    
 O   -1.334800      -1.523300      0.6443000    
 O   0.5585000       2.992500      0.7765000    
 O  -0.1587000       2.151900      -1.484000    
 N   -1.138800       1.051000      0.6369000    
 N   -5.789800      -1.043900      0.4310000    
 N    4.515500      -2.141900      0.1027000    
 C   -3.521900     -0.1080000      0.4671000    
 C    1.453900      0.6997000     -3.3500001E-02
 C   -4.415000      -1.240300     -1.2300000E-02
 C    1.612900     -0.1749000      -1.095100    
 C    2.285900      0.6541000       1.072200    
 C    2.634400      -1.123700      -1.049500    
 C    3.307400     -0.2946000       1.117600    
 C    3.481700      -1.183500      5.6800000E-02
 H   -3.524800     -4.8500001E-02   1.560800    
 H   -3.853600      0.8507000      5.4099999E-02
 H   -1.272000       1.197200       1.645800    
 H   -4.394200      -1.305200      -1.105800    
 H   -4.052200      -2.199100      0.3735000    
 H   0.9665000     -0.1444000      -1.966300    
 H    2.161800       1.331300       1.911500    
 H    2.760300      -1.810500      -1.882600    
 H    3.960200     -0.3325000       1.986000    
 H   -6.376900      -1.785200      5.0900001E-02
 H   -6.151200     -0.1698000      5.1300000E-02
 H    4.641400      -2.787800     -0.6652000    
 H    5.129000      -2.186600      0.9054000    


%chk=000046874-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046874

0 1
S -2.279732 -1.048509 1.221693
S -0.151447 1.399632 0.494060
O -1.537772 -1.979584 0.103355
O -2.752101 -1.741973 2.616867
O 0.266899 2.795438 1.212122
O -1.132526 1.382831 -0.804265
N -1.217147 0.479611 1.816737
N -5.671882 -0.247260 -1.127927
N 4.988577 -1.604998 -0.590299
C -3.731070 -0.068884 0.362363
C 1.417120 0.437338 0.177533
C -4.646855 -1.026508 -0.429596
C 1.345594 -0.824946 -0.445043
C 2.631580 1.043423 0.555902
C 2.548396 -1.504055 -0.696454
C 3.827845 0.356119 0.296744
C 3.806187 -0.926752 -0.334279
H -4.218267 0.432802 1.214208
H -3.171033 0.641058 -0.272100
H -0.573330 0.109949 2.561105
H -4.051185 -1.597527 -1.162297
H -5.132152 -1.754093 0.243940
H 0.381055 -1.279627 -0.698860
H 2.630990 2.029063 1.032246
H 2.518078 -2.491527 -1.170589
H 4.784902 0.809592 0.578206
H -6.399253 0.181826 -0.553302
H -5.355642 0.329810 -1.909569
H 4.981102 -2.516770 -1.039264
H 5.887472 -1.206077 -0.333935


