%chk=000043945.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000043945

0 1
 S    5.749400      0.2228000     -0.2584000    
 O   0.8881000       2.421100     -0.4922000    
 O   0.1025000      -1.408500      0.2433000    
 O    6.490000     -0.8802000     -0.8545000    
 O    5.801400       1.543400     -0.8700000    
 N   -5.246500     -0.5408000      0.9626000    
 N  -0.4327000       1.053700      0.8372000    
 N    6.195000      0.3617000       1.385200    
 C   -4.163600      0.1200000      -1.307800    
 C   -3.182600      0.3597000     -0.1369000    
 C   -3.913200      6.1400000E-02   1.192200    
 C   -5.464900      0.9027000      -1.064700    
 C   -4.532700      -1.374600      -1.283200    
 C   -6.092300      0.4518000      0.2640000    
 C   -5.098700      -1.733700      0.1009000    
 C   -2.575200       1.760700     -0.1433000    
 C   -1.544600       1.955500      0.9597000    
 C   0.7106000       1.365400      0.1099000    
 C    1.760100      0.3151000      5.8400001E-02
 C    3.076000      0.7170000     -5.9200000E-02
 C    1.402700      -1.016200      0.1274000    
 C    4.076000     -0.2540000     -0.1101000    
 C    2.403000      -1.987100      7.6200001E-02
 C    3.739700      -1.606000     -4.2599998E-02
 C  -0.1475000      -2.810900      0.3059000    
 H   -3.715900      0.3900000      -2.269900    
 H   -2.369800     -0.3688000     -0.2523000    
 H   -3.305500     -0.6206000       1.800700    
 H   -4.045900      0.9628000       1.802700    
 H   -5.276000       1.981100      -1.049100    
 H   -6.169000      0.7180000      -1.885300    
 H   -5.274500      -1.591900      -2.061100    
 H   -3.649800      -1.988600      -1.496800    
 H   -7.088000      2.7300000E-02  8.3899997E-02
 H   -6.257800       1.321200      0.9125000    
 H   -6.069500      -2.232100     -1.2000000E-02
 H   -4.447400      -2.466600      0.5938000    
 H   -3.354400       2.521300     -2.1199999E-02
 H   -2.104700       1.943800      -1.117600    
 H   -1.169500       2.984700      0.9211000    
 H   -1.974300       1.810600       1.955000    
 H  -0.4974000      0.1682000       1.329300    
 H    3.333500       1.771500     -9.8700002E-02
 H    2.218500      -3.054700      0.1247000    
 H    4.503500      -2.378000     -7.4000001E-02
 H    6.355700       1.305700       1.757500    
 H    6.828500     -0.3500000       1.769300    
 H   0.1554000      -3.317300     -0.6168000    
 H   -1.231500      -2.939300      0.3962000    
 H   0.3002000      -3.262100       1.197900    


%chk=000043945-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000043945

0 1
S 5.486070 0.343390 -1.140928
O 0.746440 2.201295 0.402469
O 0.531326 -1.904179 1.523945
O 6.343125 -0.921976 -1.708474
O 5.028585 1.597382 -2.070555
N -5.672114 -0.507246 0.272091
N -0.574223 0.540226 1.348717
N 6.486395 0.992212 0.265370
C -4.071623 0.551188 -1.484111
C -3.310155 0.367414 -0.133871
C -4.351840 -0.207454 0.903823
C -5.322060 1.456026 -1.294173
C -4.545250 -0.844201 -1.976145
C -6.268245 0.763416 -0.245640
C -5.475717 -1.458636 -0.864208
C -2.612656 1.656661 0.353363
C -1.704247 1.453124 1.592934
C 0.586143 0.988048 0.760233
C 1.704341 -0.021270 0.554046
C 2.867478 0.494095 -0.065684
C 1.697634 -1.405367 0.918355
C 3.960400 -0.346596 -0.292299
C 2.820233 -2.235535 0.667553
C 3.972274 -1.704528 0.057593
C 0.481971 -3.319148 1.918798
H -3.390739 1.003789 -2.229272
H -2.518181 -0.390674 -0.313967
H -3.982537 -1.137831 1.375571
H -4.536279 0.523999 1.715359
H -5.024176 2.466114 -0.957418
H -5.834014 1.580855 -2.267361
H -5.090016 -0.737367 -2.933762
H -3.670397 -1.495326 -2.166473
H -7.248269 0.515498 -0.692692
H -6.458484 1.423378 0.620662
H -6.472049 -1.709639 -1.271309
H -5.043599 -2.389141 -0.451532
H -3.369922 2.422580 0.618668
H -1.992511 2.086580 -0.456664
H -1.288622 2.431406 1.893721
H -2.287852 1.048835 2.440913
H -0.627245 -0.450763 1.606858
H 2.855013 1.548984 -0.363256
H 2.806374 -3.293049 0.942387
H 4.845305 -2.326727 -0.162642
H 6.426071 2.024277 0.266461
H 7.451648 0.642453 0.141124
H 0.588055 -3.978231 1.037742
H -0.512163 -3.454785 2.368367
H 1.264703 -3.547359 2.665112


