%chk=000056971.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000056971

0 1
 S    4.361500     -0.6564000      0.2660000    
 O    4.061400      -1.234000       1.558100    
 O    5.622100     -0.8472000     -0.4176000    
 O    1.351900      0.3526000      -1.903700    
 N   -1.293900      -2.285100      0.2716000    
 N   -3.461300     -0.4247000      0.2395000    
 N    3.048800     -0.9074000     -0.8198000    
 N   -4.212900       1.783800     -0.1254000    
 N   -5.786100     -1.4300000E-02  0.1900000    
 C  -0.3362000      -3.208500      0.8789000    
 C   -1.120400     -0.9324000      0.8146000    
 C   -2.669200      -2.743700      0.5035000    
 C    1.095100      -2.766200      0.5739000    
 C   -2.079400      5.6100000E-02  0.1464000    
 C   -3.679100      -1.816100     -0.1760000    
 C    1.348600      -2.726100     -0.9367000    
 C    2.759000      -2.263100      -1.307700    
 C    4.030800       1.052500      0.3396000    
 C    2.315400      0.2779000      -1.163100    
 C    2.938800       1.410600     -0.4505000    
 C   -4.521300      0.4777000      9.7000003E-02
 C    4.746700       1.968000       1.083000    
 C    2.526700       2.730300     -0.5171000    
 C    4.336100       3.300200       1.020000    
 C    3.236400       3.678400      0.2275000    
 C   -5.258600       2.625800     -0.2586000    
 C   -6.783400      0.8830000      4.7200002E-02
 C   -6.577700       2.228400     -0.1807000    
 H  -0.4736000      -3.272400       1.966000    
 H  -0.4848000      -4.217900      0.4749000    
 H  -0.1209000     -0.5315000      0.6286000    
 H   -1.282200     -0.9254000       1.901000    
 H   -2.884400      -2.795900       1.579500    
 H   -2.802400      -3.752500      9.4499998E-02
 H    1.775800      -3.506600       1.014700    
 H    1.350500      -1.822800       1.062600    
 H   -1.963200       1.022000      0.6534000    
 H   -1.809400      0.1970000     -0.9080000    
 H   -3.587800      -1.887800      -1.267400    
 H   -4.680500      -2.171200      9.4300002E-02
 H    1.195600      -3.729800      -1.353100    
 H   0.6233000      -2.074300      -1.434200    
 H    3.492100      -2.972300     -0.9068000    
 H    2.876300      -2.271900      -2.397200    
 H    5.593300       1.674700       1.692700    
 H    1.680300       3.032700      -1.124200    
 H    4.870500       4.056400       1.589100    
 H    2.935500       4.722300      0.1948000    
 H   -4.998000       3.663900     -0.4354000    
 H   -7.786400      0.4769000      0.1236000    
 H   -7.396900       2.925800     -0.2914000    


%chk=000056971-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000056971

0 1
S 3.479005 -0.323411 1.135791
O 2.195871 -0.389367 2.129725
O 4.871370 -0.977944 1.645722
O 2.884364 -0.260141 -2.808478
N -1.305769 -2.201327 0.104562
N -3.296668 -0.137066 -0.065679
N 3.066893 -1.000124 -0.590929
N -4.262143 1.618829 1.186733
N -5.631240 0.174118 -0.254950
C -0.575531 -3.398652 0.594554
C -1.320665 -1.084198 1.086236
C -2.687496 -2.516489 -0.338032
C 0.955887 -3.193960 0.608623
C -1.954442 0.174603 0.462394
C -3.340377 -1.282865 -0.993273
C 1.530748 -2.996618 -0.810617
C 2.976408 -2.452333 -0.842335
C 3.641904 1.390920 0.374881
C 3.079657 -0.020667 -1.582813
C 3.379942 1.332456 -1.003549
C -4.422301 0.567682 0.297526
C 3.944390 2.560543 1.076319
C 3.430043 2.528529 -1.748183
C 3.992633 3.755899 0.313444
C 3.738130 3.736581 -1.080531
C -5.387260 2.298780 1.525150
C -6.724505 0.888201 0.116020
C -6.668674 1.979281 1.015895
H -0.917958 -3.697719 1.617812
H -0.822145 -4.239604 -0.084104
H -0.288049 -0.844483 1.393764
H -1.895382 -1.365442 2.005832
H -3.330247 -2.855631 0.514705
H -2.645254 -3.336331 -1.079232
H 1.425293 -4.076628 1.088847
H 1.206329 -2.327493 1.248931
H -2.053309 0.979965 1.205214
H -1.311872 0.524863 -0.371129
H -2.776535 -1.024620 -1.912625
H -4.391573 -1.475907 -1.254730
H 1.527727 -3.965367 -1.350949
H 0.873014 -2.312082 -1.376723
H 3.620182 -2.966921 -0.101876
H 3.422040 -2.609716 -1.843121
H 4.134695 2.563280 2.153306
H 3.229655 2.490684 -2.823644
H 4.228453 4.701269 0.812280
H 3.779781 4.671799 -1.647764
H -5.247096 3.126962 2.230344
H -7.674397 0.566737 -0.328010
H -7.561025 2.540626 1.300567


