%chk=000128772.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000128772

0 1
 S   -5.263300      0.2513000      0.1712000    
 O    4.739600      -1.871500     -0.6173000    
 O  -0.4614000       2.433400     -0.6009000    
 O   0.3882000      -1.424900     -3.9700001E-02
 O   -6.031000     -0.8170000      0.7954000    
 O   -5.330400       1.601600      0.7124000    
 N    3.779000      6.9499999E-02  0.3130000    
 N    1.017000       1.029700      0.5073000    
 N   -5.648600      0.3077000      -1.492500    
 C    3.329800       1.359500     -0.1820000    
 C    3.032600       1.064500      -1.647600    
 C    4.043200     -1.6300000E-02  -2.010200    
 C    2.124300       1.937000      0.5438000    
 C    4.232800     -0.7634000     -0.7116000    
 C    3.925200     -0.2204000       1.725800    
 C    5.223200      0.3349000       2.274900    
 C  -0.2078000       1.354600     -7.1300000E-02
 C   -1.264600      0.3126000     -4.4999998E-03
 C   -2.581600      0.7251000      4.4300001E-02
 C  -0.9129000      -1.021800      8.1000002E-03
 C   -3.588400     -0.2382000      0.1082000    
 C   -1.919600      -1.985000      7.2099999E-02
 C   -3.257400      -1.593200      0.1220000    
 C   0.6320000      -2.829700     -2.1000000E-02
 H    4.178800       2.049800     -0.1025000    
 H    2.025800      0.6601000      -1.801400    
 H    3.129700       1.952700      -2.279600    
 H    3.667200     -0.6798000      -2.792800    
 H    5.002400      0.4160000      -2.311400    
 H    1.845500       2.895700      9.3000002E-02
 H    2.350900       2.133200       1.596600    
 H    3.067100      0.1533000       2.288500    
 H    3.938100      -1.310100       1.844500    
 H    1.128400      0.1392000      0.9814000    
 H    5.334400      7.1199998E-02   3.331100    
 H    5.251200       1.426300       2.191800    
 H    6.085800     -6.3400000E-02   1.730400    
 H   -2.834700       1.781200      3.3000000E-02
 H   -1.739700      -3.054300      8.5100003E-02
 H   -4.026200      -2.359700      0.1648000    
 H   -5.790800       1.232000      -1.917900    
 H   -6.271700     -0.4205000      -1.862500    
 H   0.2150000      -3.324300     -0.9048000    
 H   0.2921000      -3.286600      0.9147000    
 H    1.717600      -2.967300     -6.3900001E-02


%chk=000128772-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000128772

0 1
S -5.389499 0.180422 -0.233048
O 3.893920 -2.035279 -0.342201
O -0.612044 2.532882 0.133107
O 0.377953 -1.593822 0.258870
O -6.327889 -1.094727 0.154374
O -5.528289 1.638177 0.476994
N 3.875281 0.197246 0.419434
N 1.053196 0.969453 0.586463
N -5.620953 0.396945 -2.050153
C 3.408288 1.540932 -0.005359
C 3.211671 1.381155 -1.547652
C 3.131963 -0.145746 -1.805979
C 2.119450 1.958973 0.751752
C 3.679101 -0.798415 -0.531360
C 4.433522 -0.082535 1.752985
C 5.851474 0.496323 1.944514
C -0.245835 1.322019 0.285269
C -1.250856 0.191430 0.156986
C -2.601024 0.595992 0.033415
C -0.964425 -1.213109 0.143616
C -3.601738 -0.371010 -0.096659
C -2.005436 -2.169296 0.020208
C -3.342953 -1.750084 -0.103478
C 0.749513 -3.020706 0.169113
H 4.182290 2.299223 0.222224
H 2.306933 1.912671 -1.884205
H 4.076986 1.815776 -2.076420
H 2.096305 -0.496296 -1.962866
H 3.725881 -0.478674 -2.673503
H 1.748226 2.925562 0.368756
H 2.349540 2.101348 1.828294
H 3.751621 0.312378 2.531686
H 4.455632 -1.183179 1.849299
H 1.265774 -0.032430 0.678102
H 6.229943 0.241175 2.950847
H 5.863204 1.597467 1.850695
H 6.545845 0.075630 1.196966
H -2.815754 1.670252 0.057828
H -1.779922 -3.238368 0.024829
H -4.164918 -2.468686 -0.180563
H -5.645077 1.408958 -2.260336
H -6.496059 -0.090906 -2.306733
H 0.372174 -3.458583 -0.772871
H 0.353865 -3.575989 1.038992
H 1.849920 -3.019848 0.165768


