%chk=000100104.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000100104

0 1
 S   -5.262400       2.475700     -0.1035000    
 O   0.1676000     -0.4786000       1.107000    
 O   -1.439900      -1.019900       2.655700    
 O   -2.876200      -2.193200      -1.677300    
 O   -4.957100      -2.441600     -0.8281000    
 N   -1.941200     -0.8622000      0.3961000    
 C    2.475200     -1.5200000E-02   1.516100    
 C    2.429000       1.311500      0.7713000    
 C    2.894100     -0.9720000      0.4090000    
 C    2.792400       1.129700     -0.5822000    
 C    3.077700     -0.2714000     -0.8045000    
 C    1.134800     -0.3867000       2.137800    
 C    2.108900       2.564800       1.267500    
 C    3.107700      -2.338500      0.4896000    
 C    2.828300       2.206300      -1.453500    
 C    3.469600     -0.9405000      -1.952600    
 C    2.145100       3.649400      0.3892000    
 C    3.502200      -3.012300     -0.6677000    
 C    2.500500       3.471700     -0.9582000    
 C    3.680600      -2.320300      -1.877100    
 C   -3.347800      -1.183400      0.4715000    
 C   -4.202500      6.8800002E-02  0.7106000    
 C   -1.108400     -0.8080000       1.493800    
 C   -4.236200       1.025100     -0.4838000    
 C   -3.824500      -1.981200     -0.7332000    
 C   -5.117300       3.322200      -1.693600    
 H    3.266100      2.8700000E-02   2.274200    
 H    1.212000      -1.353500       2.650100    
 H   0.8261000      0.3718000       2.867100    
 H    1.838300       2.707300       2.307900    
 H    2.975400      -2.875900       1.422100    
 H    3.102800       2.085500      -2.496100    
 H    3.613500     -0.4198000      -2.893400    
 H    1.897200       4.643800      0.7508000    
 H    3.675200      -4.084700     -0.6340000    
 H    2.522100       4.331100      -1.623300    
 H    3.988600      -2.866300      -2.765100    
 H   -3.469300      -1.851300       1.334300    
 H   -5.227800     -0.2512000      0.9398000    
 H   -3.826700      0.5952000       1.598000    
 H   -1.541100     -0.6530000     -0.5139000    
 H   -4.655800      0.5268000      -1.363100    
 H   -3.224800       1.366400     -0.7262000    
 H   -3.216100      -2.730700      -2.424200    
 H   -5.521800       2.699300      -2.495800    
 H   -5.686200       4.255000      -1.658400    
 H   -4.071600       3.561300      -1.904300    


%chk=000100104-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000100104

0 1
S -3.682574 3.031358 -0.731051
O 0.062253 -1.542745 1.293490
O -1.471483 -0.437471 2.723601
O -3.633585 -2.395322 -1.173071
O -5.633229 -1.699017 -0.214463
N -2.100893 -1.314531 0.644478
C 2.177291 -0.251811 1.497690
C 1.554767 0.982127 0.838002
C 2.966964 -0.878545 0.345795
C 1.987962 1.082429 -0.518579
C 2.859503 -0.068913 -0.823553
C 1.173349 -1.187298 2.204513
C 0.676648 1.935076 1.382135
C 3.737489 -2.052862 0.334129
C 1.564708 2.159382 -1.327969
C 3.530489 -0.433636 -2.011347
C 0.238985 3.008449 0.564797
C 4.407004 -2.423328 -0.859922
C 0.688958 3.123026 -0.774539
C 4.304306 -1.618003 -2.021463
C -3.512283 -0.941004 0.780589
C -3.770435 0.597052 0.645387
C -1.206046 -1.036277 1.646056
C -3.315465 1.172515 -0.704031
C -4.386793 -1.700370 -0.212053
C -2.912587 3.426708 -2.401871
H 2.889267 0.068980 2.290569
H 1.655298 -2.140673 2.481270
H 0.747247 -0.711312 3.105933
H 0.316093 1.847741 2.412976
H 3.828079 -2.680916 1.228711
H 1.904473 2.251071 -2.365951
H 3.456526 0.184685 -2.913195
H -0.459806 3.749677 0.966084
H 5.010295 -3.337673 -0.885456
H 0.355666 3.971524 -1.383627
H 4.830465 -1.917374 -2.934930
H -3.861243 -1.222244 1.793901
H -4.852124 0.770073 0.795275
H -3.226201 1.088415 1.471013
H -1.788850 -1.817458 -0.187984
H -3.855606 0.711204 -1.551029
H -2.228323 1.042311 -0.844234
H -4.242850 -2.864728 -1.803877
H -3.438729 2.885328 -3.204700
H -3.025164 4.511487 -2.555226
H -1.843519 3.158894 -2.395870


