%chk=000031816.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000031816

0 1
 S   -3.114000     -0.1639000      -2.307600    
 S   -5.430600     -0.4965000       2.433000    
 O   -1.787900       2.126200       1.213100    
 O   -3.174600      -1.744000       1.971500    
 O   0.9772000       3.104300     -6.2799998E-02
 O    2.923300      0.4352000      0.5861000    
 N   -2.328300      8.8900000E-02  0.1512000    
 N   0.5207000      0.9596000     -0.8224000    
 C   -1.700800     -0.1842000      -1.145000    
 C   -4.259500     -0.8066000     -0.9869000    
 C   -3.754300     -0.1195000      0.3000000    
 C  -0.9272000       1.130600     -0.9745000    
 C   -1.679500       1.270800      0.3640000    
 C   -5.690900     -0.3822000      -1.320500    
 C   -4.154200      -2.337700     -0.9749000    
 C   -3.957100     -0.8966000       1.561700    
 C    1.360800       1.978300     -0.3723000    
 C    2.818900       1.553200     -0.2798000    
 C    3.680100       2.672800      0.2825000    
 C    3.929800     -0.4604000      0.3263000    
 C    3.965800      -1.116600     -0.8979000    
 C    4.900900     -0.7002000       1.290500    
 C    4.989000      -2.026900      -1.161900    
 C    5.924100      -1.610800       1.026300    
 C    5.968300      -2.274100     -0.1999000    
 H   -1.117000      -1.109800      -1.136400    
 H   -4.199700      0.8790000      0.4087000    
 H   -1.169100       1.923600      -1.690800    
 H   -6.015500     -0.7876000      -2.286100    
 H   -6.395400     -0.7480000     -0.5660000    
 H   -5.794300      0.7082000      -1.364600    
 H   -4.419900      -2.764200      -1.949700    
 H   -3.146000      -2.684800     -0.7233000    
 H   -4.843500      -2.773600     -0.2427000    
 H   0.9508000      6.6900000E-02  -1.052400    
 H    3.145800       1.329600      -1.303100    
 H   -5.258300      -1.360300       3.444000    
 H    3.388100       2.917100       1.310500    
 H    3.599600       3.582300     -0.3218000    
 H    4.734200       2.377500      0.3151000    
 H    3.201000     -0.9497000      -1.650900    
 H    4.870300     -0.1851000       2.246300    
 H    5.021000      -2.546600      -2.115000    
 H    6.686500      -1.803200       1.775500    
 H    6.764400      -2.983700     -0.4052000    


%chk=000031816-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000031816

0 1
S -3.288978 0.239899 -2.068839
S -5.705282 -1.130165 2.587001
O -1.709005 1.960052 1.808603
O -3.299247 -2.278858 1.898466
O 1.017708 2.475700 -2.205990
O 2.996058 0.324807 -0.054606
N -2.446846 0.076805 0.457246
N 0.530804 0.948732 -0.501851
C -1.837043 -0.069771 -0.888136
C -4.483851 -0.599570 -0.773504
C -3.865775 -0.212435 0.653127
C -0.895552 1.151139 -0.549270
C -1.681470 1.219401 0.812537
C -5.883776 0.014088 -0.957995
C -4.488034 -2.120574 -1.034959
C -4.079913 -1.337366 1.684424
C 1.392950 1.643946 -1.328348
C 2.891853 1.349975 -1.117010
C 3.646886 2.638266 -0.742509
C 4.169398 -0.452112 0.056788
C 5.275463 -0.367134 -0.823443
C 4.177057 -1.370731 1.134260
C 6.385536 -1.219596 -0.617217
C 5.291656 -2.211006 1.326402
C 6.403145 -2.142372 0.451305
H -1.349152 -1.032264 -1.098127
H -4.370091 0.700617 1.024576
H -1.102373 2.026798 -1.189333
H -6.279064 -0.220544 -1.961853
H -6.584943 -0.407064 -0.213194
H -5.861849 1.111550 -0.842006
H -4.800938 -2.313260 -2.074396
H -3.492042 -2.570356 -0.883751
H -5.201347 -2.631829 -0.360174
H 0.961059 0.316125 0.180680
H 3.270701 0.933176 -2.071792
H -5.583343 -2.300914 3.315979
H 3.274413 3.030617 0.219167
H 3.474810 3.398433 -1.522969
H 4.730168 2.454326 -0.649753
H 5.290791 0.341890 -1.656079
H 3.311885 -1.410800 1.803570
H 7.240309 -1.154085 -1.299606
H 5.292143 -2.920267 2.161306
H 7.268123 -2.795966 0.603177


