%chk=000148612.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000148612

0 1
 S   -5.676800     -0.1771000     -0.1249000    
 O   -6.973600     -0.7468000     -0.4407000    
 O   -5.436000      0.4356000       1.166500    
 N   0.7849000     -0.3733000       1.290400    
 N    4.314100      0.6143000     -0.7437000    
 N   -4.465700      -1.346700     -0.4869000    
 C    1.981800     -3.8500000E-02  0.6007000    
 C    2.824900      -1.055300      0.1411000    
 C    2.306000       1.305100      0.3872000    
 C    3.997100     -0.6784000     -0.5355000    
 C    3.498600       1.589800     -0.2992000    
 C  -0.5222000     -0.6152000      0.8479000    
 C    2.523700      -2.413800      0.3416000    
 C    1.477200       2.347400      0.8378000    
 C   -3.133700      -1.100300     -3.5999998E-02
 C    4.840600      -1.686100     -0.9954000    
 C    3.826900       2.925600     -0.5148000    
 C   -1.531200     -0.9332000       1.764300    
 C  -0.8322000     -0.5420000     -0.5150000    
 C   -5.327000       1.035800      -1.378300    
 C   -2.832500      -1.175000       1.324000    
 C   -2.133500     -0.7836000     -0.9554000    
 C    3.383500      -3.402100     -0.1282000    
 C    1.828200       3.674500      0.6095000    
 C    4.544300      -3.037100     -0.7980000    
 C    3.005500       3.963900     -6.8300001E-02
 C   -6.272900       2.212500      -1.290700    
 H   0.9184000     -0.4457000       2.294800    
 H    1.627000      -2.734100      0.8656000    
 H   0.5520000       2.156600       1.375200    
 H   -1.311000     -0.9980000       2.827100    
 H  -7.3700003E-02 -0.2973000      -1.253900    
 H    5.756400      -1.425700      -1.523100    
 H    4.744400       3.178300      -1.043400    
 H   -4.517900      -1.750600      -1.431700    
 H   -4.298700       1.380300      -1.238100    
 H   -5.416600      0.5456000      -2.352200    
 H   -3.597700      -1.432900       2.051300    
 H   -2.357300     -0.7211000      -2.017300    
 H    3.149300      -4.450500      2.8800000E-02
 H    1.187100       4.477700      0.9594000    
 H    5.222400      -3.800300      -1.168400    
 H    3.289000       4.996200     -0.2515000    
 H   -6.041800       2.945300      -2.069900    
 H   -7.312800       1.895400      -1.419800    
 H   -6.195000       2.712600     -0.3200000    


%chk=000148612-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000148612

0 1
S -5.876061 -0.754964 -0.298101
O -7.127970 -1.575064 -0.936295
O -5.949690 -0.122634 1.199290
N 0.654893 0.248863 1.270587
N 4.454473 0.611470 -0.730460
N -4.306011 -2.044261 -0.273680
C 1.886741 0.342014 0.574086
C 2.537588 -0.806306 0.016818
C 2.535132 1.617991 0.497944
C 3.816847 -0.600153 -0.660059
C 3.842750 1.689503 -0.146411
C -0.556857 -0.328154 0.835940
C 2.035583 -2.149572 0.138310
C 1.951771 2.832376 1.003971
C -3.066836 -1.441537 0.047664
C 4.479369 -1.730903 -1.257039
C 4.526240 2.955144 -0.197523
C -1.616060 -0.482064 1.780030
C -0.774990 -0.722939 -0.515895
C -5.450031 0.739013 -1.511864
C -2.846142 -1.033960 1.398325
C -2.018242 -1.248700 -0.901966
C 2.717770 -3.220904 -0.432293
C 2.640577 4.041502 0.930591
C 3.942005 -3.009308 -1.154750
C 3.947040 4.101924 0.336331
C -6.447658 1.867345 -1.271243
H 0.591275 0.799749 2.129813
H 1.112203 -2.331289 0.694643
H 0.938751 2.818362 1.422041
H -1.456900 -0.185966 2.824222
H 0.018203 -0.595926 -1.257846
H 5.424226 -1.534952 -1.772821
H 5.509944 2.968408 -0.676420
H -4.343545 -2.443403 -1.232753
H -4.410083 0.995886 -1.252739
H -5.517896 0.269782 -2.506426
H -3.651172 -1.172978 2.125227
H -2.178685 -1.532945 -1.950237
H 2.323942 -4.237134 -0.322888
H 2.179199 4.957944 1.314286
H 4.457821 -3.863325 -1.606981
H 4.476198 5.059934 0.291925
H -6.193579 2.722481 -1.926143
H -7.478845 1.550694 -1.502738
H -6.409788 2.210756 -0.223572


