%chk=000005357.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005357

0 1
 S   -4.258100      -1.205200     -0.4867000    
 O    1.060500       1.979600      -1.081300    
 O  -0.5839000       3.306400      0.4867000    
 O   -5.610000     -0.6695000     -0.5551000    
 O   -3.743100      -2.010200      -1.585900    
 N    4.629500     -0.9133000     -0.1837000    
 N   0.9696000     -0.3164000     -0.7596000    
 C    3.240800     -0.5283000      0.1041000    
 C    2.828500      -1.537400       1.177800    
 C    4.129500      -1.967900       1.846400    
 C    5.222200      -1.195500       1.126000    
 C    2.329200     -0.5955000      -1.114600    
 C    5.377400      0.1141000     -0.8983000    
 C    6.823300     -0.2901000      -1.098500    
 C   0.4347000      0.9693000     -0.7713000    
 C  -0.9847000       1.095100     -0.3512000    
 C   -1.829100      2.8300000E-02 -0.5877000    
 C   -3.165700      0.1270000     -0.2014000    
 C   -1.420700       2.255700      0.2553000    
 C   -3.630100       1.290200      0.4128000    
 C   -2.757600       2.354400      0.6412000    
 C   -4.136900      -2.197900      0.9839000    
 C   -5.032200      -3.414400      0.9071000    
 C   0.1069000       3.321300       1.733900    
 H    3.204100      0.4786000      0.5452000    
 H    2.142700      -1.086800       1.903700    
 H    2.332000      -2.418600      0.7533000    
 H    4.269700      -3.048100       1.721400    
 H    4.125000      -1.752200       2.919600    
 H    6.132400      -1.800000       1.060600    
 H    5.447900     -0.2746000       1.679300    
 H    2.347300      -1.593600      -1.567400    
 H    2.646200      0.1206000      -1.880000    
 H    5.340400       1.078600     -0.3761000    
 H    4.934300      0.2674000      -1.888700    
 H   0.4184000      -1.098800     -0.4234000    
 H    7.316900      0.4219000      -1.769100    
 H    6.903800      -1.281900      -1.556500    
 H    7.389800     -0.2907000     -0.1619000    
 H   -1.491500     -0.8720000      -1.090500    
 H   -4.665200       1.386500      0.7282000    
 H   -3.091600      -2.501500       1.095900    
 H   -4.420700      -1.569900       1.833700    
 H   -3.126200       3.257000       1.121200    
 H   -4.944900      -4.009100       1.821500    
 H   -6.081600      -3.126900      0.7873000    
 H   -4.762400      -4.052600      5.9599999E-02
 H   0.7088000       2.415600       1.859000    
 H   0.7737000       4.187800       1.745500    
 H  -0.6035000       3.415700       2.561300    


%chk=000005357-Freq.chk
%nprocshared=12
%mem=21GB
#p freq=noraman PBEPBE/SDD

000005357

0 1
S -4.411163 -1.339007 -0.740958
O 1.130520 1.600984 -1.096315
O -0.850255 3.275048 0.907793
O -5.813814 -0.684117 -1.280602
O -3.527038 -2.385481 -1.644802
N 4.801916 -0.657943 -0.002931
N 1.005392 -0.484232 -0.073713
C 3.444753 -0.449008 0.584212
C 3.429594 -1.298360 1.892369
C 4.682625 -2.209230 1.780257
C 5.670492 -1.317514 1.002386
C 2.373806 -0.873799 -0.457933
C 5.372208 0.515513 -0.697613
C 6.571281 0.151788 -1.592602
C 0.465329 0.737703 -0.437126
C -0.984955 0.935899 -0.060673
C -1.887899 -0.115542 -0.385836
C -3.264288 0.069156 -0.232437
C -1.534515 2.159043 0.448343
C -3.827371 1.287368 0.193807
C -2.948436 2.322539 0.540400
C -4.845020 -2.267274 0.920046
C -5.837477 -3.378204 0.593485
C 0.590904 3.265754 1.212547
H 3.267277 0.625990 0.820861
H 3.520363 -0.640228 2.775888
H 2.494857 -1.877584 2.009225
H 4.456323 -3.115521 1.189928
H 5.074144 -2.523402 2.762868
H 6.473535 -1.897705 0.514359
H 6.153494 -0.578397 1.692807
H 2.415609 -1.968069 -0.603156
H 2.600569 -0.387592 -1.421865
H 5.682367 1.305862 0.035580
H 4.575172 0.960423 -1.322557
H 0.456728 -1.110440 0.517133
H 6.925528 1.043306 -2.141596
H 6.279617 -0.620613 -2.325825
H 7.419828 -0.236923 -1.000927
H -1.522984 -1.046546 -0.836404
H -4.913351 1.421630 0.228232
H -3.867658 -2.621958 1.284340
H -5.252430 -1.474654 1.568202
H -3.319123 3.285571 0.902675
H -6.117425 -3.907649 1.522892
H -6.754893 -2.964600 0.140494
H -5.397704 -4.111208 -0.104388
H 1.180461 3.327810 0.284875
H 0.739072 4.152580 1.846889
H 0.869835 2.351032 1.769967


