%chk=000039108.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000039108

0 1
 S    1.926400       1.732500     -0.5744000    
 O    1.941700      -1.726800      0.7150000    
 O   -5.306000      0.7297000     -0.2970000    
 O   -3.422600      0.1809000      -1.510200    
 N    3.750500       3.543600      -1.151700    
 N    3.499000       3.032100       1.140400    
 C   0.3383000      4.2900000E-02  0.9204000    
 C   -2.018200     -0.4867000      0.8606000    
 C   0.6460000      -1.308500      0.7641000    
 C  -0.9938000      0.4539000      0.9687000    
 C   -1.710500      -1.838100      0.7042000    
 C  -0.3784000      -2.249000      0.6561000    
 C   -3.442500     -4.7699999E-02  0.9119000    
 C    1.422100       1.062900       1.039100    
 C    2.360900      -2.399500     -0.4707000    
 C    3.846400      -2.148100     -0.6794000    
 C    4.362400      -2.824400      -1.936800    
 C   -4.020900      0.2899000     -0.4485000    
 C    3.181300       2.874700     -0.1048000    
 C   -5.982200       1.085800      -1.507100    
 H   -1.235600       1.507700       1.087400    
 H   -2.499400      -2.580800      0.6186000    
 H  -0.1547000      -3.306200      0.5420000    
 H   -3.532900      0.8375000       1.553500    
 H   -4.058800     -0.8367000       1.359800    
 H    1.078500       1.888700       1.673700    
 H    2.294300      0.6336000       1.545400    
 H    1.800400      -2.036500      -1.342000    
 H    2.171400      -3.472600     -0.3537000    
 H    4.034000      -1.069300     -0.7347000    
 H    4.405900      -2.506200      0.1930000    
 H    4.218200      -3.908300      -1.886600    
 H    5.432200      -2.629500      -2.060500    
 H    3.844200      -2.449100      -2.825000    
 H   -6.057100      0.2175000      -2.168600    
 H   -6.991100       1.417500      -1.247800    
 H   -5.459400       1.907900      -2.005100    
 H    4.484700       4.227800      -1.005900    
 H    3.455500       3.374000      -2.107100    
 H    4.242900       3.735600       1.205600    


%chk=000039108-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000039108

0 1
S 2.596762 2.010190 -0.332471
O 2.328347 -1.582238 -0.125901
O -4.100621 1.664319 -0.278785
O -4.413447 -0.621885 -0.589169
N 1.780154 4.494022 -0.926347
N 1.037582 3.657401 1.235211
C 0.854511 0.051231 0.816599
C -1.591490 -0.304138 0.875487
C 1.007393 -1.215516 0.180509
C -0.449355 0.484604 1.151615
C -1.413853 -1.557666 0.242064
C -0.125100 -2.015667 -0.105973
C -2.986563 0.189170 1.267265
C 2.051835 0.903890 1.132808
C 2.554289 -2.876760 -0.793266
C 4.064484 -3.020936 -0.997535
C 4.418266 -4.344996 -1.709761
C -3.900831 0.321908 0.056257
C 1.666492 3.554849 0.095636
C -4.936866 1.904335 -1.480981
H -0.550951 1.470424 1.620699
H -2.289660 -2.173096 0.006848
H -0.017568 -2.987977 -0.595158
H -2.917897 1.162715 1.776828
H -3.464997 -0.534365 1.953864
H 1.837224 1.630172 1.933651
H 2.949671 0.308030 1.351174
H 2.018847 -2.891568 -1.765812
H 2.159228 -3.698377 -0.159021
H 4.427322 -2.158608 -1.587105
H 4.564742 -2.970459 -0.012442
H 4.078155 -5.221084 -1.125940
H 5.510418 -4.435998 -1.844949
H 3.949996 -4.402200 -2.710353
H -5.935863 1.455777 -1.348791
H -4.999128 2.998253 -1.565416
H -4.457673 1.462484 -2.370788
H 1.372682 5.420871 -0.820764
H 2.252115 4.265535 -1.799668
H 0.544447 4.556054 1.391783


