%chk=000022916.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000022916

0 1
 S    1.770000      -3.609800      0.1890000    
 O  -0.8014000       2.622100      0.3265000    
 O   -3.378200      -2.021100     -0.2602000    
 O    1.707000      -4.155900      -1.348700    
 O    3.151700      -3.248600      0.4594000    
 O    1.065100      -4.554900       1.037500    
 N    1.530900       1.465100      0.5022000    
 N   -1.198000      -3.408100     -0.1188000    
 C  -0.6102000      0.2639000      0.1910000    
 C   -1.282700     -0.9503000      3.7200000E-02
 C   0.7817000      0.2768000      0.3425000    
 C  -0.5635000      -2.151500      3.4299999E-02
 C   0.8235000      -2.134000      0.1851000    
 C   -2.824700       1.510300      3.4299999E-02
 C   -3.497200      0.2962000     -0.1193000    
 C   -1.356500       1.538600      0.1946000    
 C   -2.750700     -0.9785000     -0.1233000    
 C    1.494600     -0.9225000      0.3388000    
 C   -3.543900       2.711500      3.6499999E-02
 C   -4.889000      0.2832000     -0.2709000    
 C    2.844400       1.815900      0.1433000    
 C   -4.930700       2.694100     -0.1150000    
 C   -5.601800       1.482600     -0.2687000    
 C    3.554600       2.748300      0.9037000    
 C    3.445300       1.234000     -0.9757000    
 C    4.857400       3.096700      0.5473000    
 C    4.748100       1.582300      -1.332000    
 C    5.454100       2.513700     -0.5705000    
 H    2.569800     -0.9144000      0.4885000    
 H    1.039000       2.192200       1.012800    
 H   -3.046500       3.670500      0.1543000    
 H   -5.438200     -0.6465000     -0.3924000    
 H  -0.6654000      -4.265500     -0.1497000    
 H   -2.200300      -3.464200     -0.2307000    
 H   -5.488100       3.626400     -0.1134000    
 H   -6.681500       1.471900     -0.3866000    
 H    3.101400       3.209400       1.777700    
 H    2.912300      0.5253000      -1.603800    
 H    2.095000      -3.554900      -2.027400    
 H    5.407200       3.821900       1.140000    
 H    5.211000       1.133000      -2.205800    
 H    6.468000       2.786000     -0.8489000    


%chk=000022916-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000022916

0 1
S 1.871691 -3.613476 0.079078
O -0.803813 2.732020 0.275336
O -3.500131 -2.077663 -0.136602
O 2.047031 -3.698873 -1.770704
O 3.315419 -3.289656 0.724257
O 1.044730 -4.928461 0.564421
N 1.464908 1.558235 0.189347
N -1.285843 -3.395831 -0.072966
C -0.658047 0.321166 0.084656
C -1.362715 -0.936361 0.014921
C 0.786232 0.353725 0.127307
C -0.644269 -2.194290 -0.004977
C 0.788582 -2.083054 0.087822
C -2.883762 1.556284 0.063668
C -3.576176 0.316259 -0.030988
C -1.408258 1.588858 0.143673
C -2.835644 -0.968821 -0.052715
C 1.489085 -0.892818 0.149211
C -3.615278 2.772447 0.089310
C -4.992984 0.305785 -0.101285
C 2.852179 1.808423 0.014710
C -5.019933 2.753170 0.017471
C -5.711098 1.515576 -0.078136
C 3.420713 2.893704 0.736975
C 3.663222 1.081634 -0.900804
C 4.778235 3.229629 0.563053
C 5.024098 1.418912 -1.057163
C 5.591714 2.488273 -0.326598
H 2.576486 -0.913099 0.268903
H 0.805165 2.367600 0.317738
H -3.056373 3.709699 0.165816
H -5.498018 -0.661966 -0.172546
H -0.759437 -4.270847 0.030257
H -2.320767 -3.342190 -0.124559
H -5.582372 3.692708 0.035603
H -6.804869 1.503912 -0.132785
H 2.794418 3.456752 1.437993
H 3.227798 0.293058 -1.522537
H 2.572625 -4.523878 -1.988221
H 5.203672 4.065577 1.128812
H 5.637439 0.852877 -1.766645
H 6.647947 2.746201 -0.455409


