%chk=000045668.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045668

2 1
 S  -0.1035000       1.346800      6.5000001E-03
 O  -8.0899999E-02   1.940500      -1.367300    
 N    3.831400      0.1023000      0.3195000    
 N   -3.702300     -0.5975000     -0.1233000    
 C    2.646000       1.046000      0.1761000    
 C   -2.739000      0.5317000     -9.9500000E-02
 C    1.349400      0.2592000      0.1438000    
 C   -1.319100      8.3999997E-03  7.0000002E-03
 C    3.860500     -0.8587000     -0.8603000    
 C   -5.144000     -8.1699997E-02 -0.2293000    
 C    5.121500      0.9092000      0.3484000    
 C    3.697400     -0.6871000       1.613600    
 C   -3.434700      -1.516600      -1.322900    
 C   -3.588500      -1.437300       1.156200    
 C    5.040500      -1.793900     -0.7121000    
 C   -5.434800      0.8288000      0.9436000    
 H    2.668700       1.745100       1.021200    
 H    2.790800       1.620200     -0.7472000    
 H   -2.883300       1.127600      -1.009000    
 H   -2.935700       1.168500      0.7683000    
 H    1.285700     -0.4046000     -0.7203000    
 H    1.200300     -0.3228000       1.056300    
 H   -1.161300     -0.5434000      0.9375000    
 H   -1.052500     -0.6347000     -0.8347000    
 H    2.952200      -1.464900     -0.8655000    
 H    3.921600     -0.2717000      -1.783200    
 H   -5.236500      0.4537000      -1.180900    
 H   -5.815700     -0.9474000     -0.2372000    
 H    5.007200       1.701500       1.095400    
 H    5.960900      0.2736000      0.6403000    
 H    5.282300       1.349500     -0.6401000    
 H    2.970900      -1.494300       1.485700    
 H    4.670300      -1.104500       1.889700    
 H    3.379700     -1.8000000E-03   2.406100    
 H   -2.509400      -2.076500      -1.169000    
 H   -4.266000      -2.225000      -1.398700    
 H   -3.382000     -0.9001000      -2.225000    
 H   -3.485500     -0.7778000       2.021900    
 H   -4.480400      -2.065400       1.243400    
 H   -2.709800      -2.085200       1.082700    
 H    5.024300      -2.505100      -1.547200    
 H    6.006500      -1.286800     -0.7782000    
 H    5.012900      -2.400800      0.1962000    
 H   -6.496400       1.103200      0.9087000    
 H   -5.277800      0.3676000       1.920800    
 H   -4.890700       1.775900      0.8973000    


%chk=000045668-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000045668

2 1
S -0.100797 0.793232 1.181973
O -0.118689 1.515342 -0.325243
N 4.005477 0.084355 0.306556
N -3.873225 -0.662304 -0.113857
C 2.616344 0.671574 0.668831
C -2.690817 0.178582 0.414718
C 1.534077 -0.339850 1.062981
C -1.501970 -0.613155 0.970965
C 3.881486 -0.820398 -0.956797
C -4.920291 0.306065 -0.770541
C 4.921140 1.277899 0.008067
C 4.577405 -0.699071 1.486921
C -3.411458 -1.627005 -1.206752
C -4.528638 -1.454621 1.015826
C 5.205749 -1.365635 -1.502143
C -5.499810 1.387827 0.144338
H 2.797135 1.381766 1.495315
H 2.269579 1.242825 -0.213989
H -2.338522 0.804835 -0.429071
H -3.107820 0.839904 1.191329
H 1.308524 -1.084942 0.285490
H 1.654328 -0.795480 2.057362
H -1.645364 -1.041478 1.974433
H -1.074134 -1.340878 0.265089
H 3.218222 -1.653690 -0.669127
H 3.365704 -0.202219 -1.712886
H -4.401108 0.755132 -1.635453
H -5.719672 -0.354609 -1.149031
H 4.945126 1.939468 0.887612
H 5.936023 0.915012 -0.202365
H 4.529456 1.824485 -0.863233
H 3.983090 -1.610579 1.649448
H 5.618649 -0.974781 1.269231
H 4.550046 -0.062839 2.385185
H -2.788452 -2.420947 -0.769782
H -4.298347 -2.083946 -1.671369
H -2.843670 -1.067161 -1.965715
H -4.844919 -0.767277 1.812934
H -5.405466 -1.986609 0.615902
H -3.808652 -2.184438 1.415356
H 4.966574 -2.008557 -2.367808
H 5.882068 -0.579249 -1.873887
H 5.745823 -1.999770 -0.779698
H -6.247600 1.944795 -0.448216
H -6.035999 0.983015 1.018725
H -4.755404 2.129073 0.477680


