%chk=000047963.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047963

0 1
 S    3.047100      -2.009000      -1.907000    
 O   0.7845000       1.595100     -0.8136000    
 O   0.5480000     -0.6186000      -1.363800    
 N   -2.221200      0.2415000      0.2689000    
 C   -3.534600      0.4730000     -0.3728000    
 C   -2.241600     -0.8446000       1.272400    
 C   -4.043000     -0.8222000      -1.028200    
 C   -2.747200      -2.154300      0.6365000    
 C   -4.097600      -1.982800     -4.5000002E-02
 C   -1.640100       1.485700      0.7741000    
 C   -4.607400       1.085600      0.5426000    
 C  -0.8582000      -1.118500       1.882900    
 C   -1.403800       2.463600     -0.3725000    
 C  -0.4681000       1.878600      -1.421800    
 C    1.196100      0.2857000     -0.8473000    
 C    2.494100      0.1205000     -0.1914000    
 C    3.399000     -0.8647000     -0.5772000    
 C    2.804400      0.9926000      0.8489000    
 C    4.623200     -0.9786000      8.1799999E-02
 C    4.028600      0.8785000       1.507900    
 C    4.937900     -0.1070000       1.124400    
 H   -3.416900       1.155200      -1.221200    
 H   -2.912500     -0.5762000       2.098300    
 H   -3.373800      -1.090800      -1.856900    
 H   -5.034600     -0.6663000      -1.469600    
 H   -2.831600      -2.935000       1.402300    
 H   -2.017700      -2.514500     -0.1016000    
 H   -4.874500      -1.806000      0.7077000    
 H   -4.369000      -2.904800     -0.5710000    
 H   -2.263100       1.947800       1.548100    
 H  -0.6684000       1.315500       1.245500    
 H   -4.784100      0.4897000       1.442600    
 H   -5.562300       1.160300      9.8000001E-03
 H   -4.343200       2.101000      0.8530000    
 H  -0.1042000      -1.308600       1.115200    
 H  -0.8972000      -2.008400       2.522500    
 H  -0.5157000     -0.3015000       2.524300    
 H   -2.328500       2.827500     -0.8292000    
 H  -0.9224000       3.351900      5.9099998E-02
 H  -0.2830000       2.638800      -2.189000    
 H  -0.9194000       1.025800      -1.939500    
 H    2.114000       1.760800       1.187100    
 H    5.348700      -1.739300     -0.1959000    
 H    4.272300       1.554100       2.322600    
 H    5.890200     -0.1966000       1.638700    
 H    4.305400      -2.424900      -2.113700    


%chk=000047963-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000047963

0 1
S 4.271416 -1.406280 -2.405273
O 0.892958 1.086778 -0.650571
O 1.787910 -0.199392 -2.372595
N -2.632046 0.280760 0.315140
C -4.008952 0.601993 -0.180417
C -2.595195 -0.842186 1.305905
C -4.619218 -0.648099 -0.861046
C -3.212915 -2.107014 0.650647
C -4.629993 -1.862679 0.091668
C -1.822046 1.485396 0.614318
C -4.963923 1.197796 0.898791
C -1.160924 -1.168676 1.776145
C -1.281496 2.165641 -0.669981
C -0.347951 1.261516 -1.470803
C 1.902385 0.316905 -1.229297
C 3.097479 0.188768 -0.353863
C 4.235154 -0.567672 -0.775595
C 3.116066 0.823828 0.920005
C 5.353564 -0.663592 0.094459
C 4.228957 0.721602 1.771682
C 5.353431 -0.029167 1.351361
H -3.885175 1.374581 -0.964983
H -3.203664 -0.597264 2.215208
H -4.006970 -0.892810 -1.750805
H -5.643566 -0.415360 -1.212039
H -3.232108 -2.921831 1.400858
H -2.540302 -2.425671 -0.171208
H -5.337494 -1.687103 0.926783
H -4.991072 -2.763013 -0.441373
H -2.381537 2.245725 1.210618
H -0.950649 1.190819 1.218923
H -5.197619 0.470581 1.695778
H -5.918094 1.502834 0.430755
H -4.525520 2.093176 1.376194
H -0.479499 -1.252607 0.909764
H -1.165590 -2.138216 2.306719
H -0.748782 -0.418634 2.473819
H -2.116896 2.463000 -1.333695
H -0.748921 3.096010 -0.392004
H -0.058715 1.696348 -2.444163
H -0.802303 0.267982 -1.632243
H 2.233842 1.397595 1.215283
H 6.233154 -1.240225 -0.214970
H 4.226071 1.217161 2.747653
H 6.231524 -0.121554 1.999979
H 5.553822 -1.922151 -2.202529


