%chk=000032718.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000032718

0 1
 S    1.722000       1.608300     -0.1212000    
 O   -3.952700       2.141500      1.7500000E-02
 O   -4.382400      -2.529600      8.5000001E-02
 N   -1.001700       1.649700     -5.2000001E-02
 N   -2.239000      -1.626500      1.8800000E-02
 N   -4.192500     -0.1950000      5.2800000E-02
 N  -0.1102000     -0.3937000     -5.1199999E-02
 N    6.546700     -0.3465000     -0.2075000    
 C   -2.049900      0.7756000     -1.5100000E-02
 C   -1.476800     -0.4668000     -1.5200000E-02
 C   0.1449000      0.8983000     -7.2600000E-02
 C    4.251300      0.5174000     -0.1734000    
 C   -3.455600       1.018700      1.8999999E-02
 C    5.139300     -0.7274000     -0.1883000    
 C    2.775200      0.1294000     -0.1311000    
 C   -3.652900      -1.532000      5.4000001E-02
 C   -1.100000       3.093000     -6.6200003E-02
 C   -1.582200      -2.927700      1.7800000E-02
 C   -5.646400     -7.6600000E-02  9.0000004E-02
 C    7.402300      -1.534200     -0.1879000    
 C    6.860700      0.5241000      0.9267000    
 H    4.440600       1.134200      0.7118000    
 H    4.457800       1.129400      -1.061000    
 H    4.905900      -1.317900      -1.083100    
 H    4.911000      -1.354100      0.6842000    
 H    2.569700     -0.4618000      0.7681000    
 H    2.525400     -0.4802000      -1.006500    
 H  -0.1413000       3.563200     -0.2838000    
 H   -1.808900       3.383300     -0.8463000    
 H   -1.457300       3.417200      0.9147000    
 H  -0.9811000      -3.021900     -0.8919000    
 H   -2.308200      -3.744100      4.6799999E-02
 H  -0.9345000      -2.999800      0.8970000    
 H   -5.988000      0.9608000      9.0800002E-02
 H   -6.014600     -0.5786000      0.9904000    
 H   -6.060800     -0.5926000     -0.7819000    
 H    7.271400      -2.123600      0.7269000    
 H    8.457700      -1.250800     -0.2686000    
 H    7.185700      -2.178400      -1.047500    
 H    6.471900       1.537200      0.7844000    
 H    7.946300      0.6561000       1.015800    
 H    6.500100      0.1213000       1.880300    


%chk=000032718-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000032718

0 1
S 1.722338 1.756526 -0.098009
O -4.171204 2.125026 -0.102420
O -4.404649 -2.584519 0.079585
N -1.064615 1.739230 -0.092596
N -2.266640 -1.616291 0.039540
N -4.255547 -0.246149 -0.010544
N -0.137287 -0.357427 -0.012745
N 6.607211 -0.360905 -0.120096
C -2.129939 0.815780 -0.054307
C -1.521193 -0.448287 -0.006454
C 0.099616 0.985403 -0.065114
C 4.268420 0.581185 -0.033708
C -3.552917 1.012791 -0.060293
C 5.167187 -0.676678 0.025984
C 2.787409 0.177052 -0.060048
C -3.681827 -1.547641 0.038890
C -1.174433 3.206372 -0.150281
C -1.600359 -2.931026 0.089456
C -5.736169 -0.207081 -0.010713
C 7.407418 -1.572989 -0.396552
C 7.157121 0.406039 1.017113
H 4.459809 1.231528 0.840315
H 4.535369 1.153664 -0.941374
H 4.889737 -1.349441 -0.809000
H 4.957061 -1.235604 0.977662
H 2.481473 -0.388131 0.834566
H 2.521409 -0.406134 -0.955724
H -0.684622 3.590519 -1.062221
H -2.244010 3.466124 -0.167312
H -0.696877 3.661455 0.735128
H -0.958184 -3.063941 -0.797358
H -2.386369 -3.699811 0.108623
H -0.973733 -3.005058 0.994251
H -6.034562 0.851005 -0.038360
H -6.127184 -0.697764 0.895416
H -6.129273 -0.743017 -0.890150
H 7.394629 -2.316826 0.440870
H 8.458448 -1.287949 -0.581380
H 7.025478 -2.072912 -1.304491
H 6.638878 1.374271 1.118834
H 8.224880 0.618329 0.831764
H 7.076605 -0.137815 1.993750


