%chk=000100048.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000100048

0 1
 S    5.398200      -1.104600     -0.3511000    
 O   0.5742000     -0.7397000      -1.608600    
 O    1.513100       2.630400      0.8148000    
 O   6.8099998E-02   3.900900     -0.3719000    
 N   0.2392000      0.3836000      0.3942000    
 N   0.5588000      -2.987000      0.3217000    
 C  -0.4283000       1.543900     -0.1506000    
 C    1.349200      -1.764500      0.4508000    
 C   -1.826900       1.713500      0.4569000    
 C    2.817500      -1.987700      4.8500001E-02
 C   0.6895000     -0.6723000     -0.3865000    
 C   -2.714500      0.5122000      0.2366000    
 C    3.692100     -0.7357000      0.1567000    
 C   0.3924000       2.805200      7.4199997E-02
 C   -3.505600      0.4516000     -0.8996000    
 C   -2.721600     -0.5083000       1.174300    
 C   -4.325600     -0.6583000      -1.103400    
 C   -3.541500      -1.618100      0.9705000    
 C   -4.343500      -1.693100     -0.1685000    
 C    6.115400      0.5280000     -5.9099998E-02
 H  -0.5063000       1.419200      -1.237500    
 H    1.334800      -1.482000       1.510000    
 H   -1.747700       1.910200       1.535400    
 H   -2.313900       2.606000      4.1700002E-02
 H    3.236500      -2.782500      0.6805000    
 H    2.850200      -2.356200     -0.9865000    
 H   0.4149000      0.3763000       1.394400    
 H    3.307200      5.9700001E-02 -0.4888000    
 H    3.695600     -0.3745000       1.190200    
 H  -0.4089000      -2.803600      0.5839000    
 H   0.5451000      -3.292000     -0.6507000    
 H   -3.496400       1.251500      -1.634300    
 H   -2.103100     -0.4601000       2.065900    
 H   -4.949400     -0.7171000      -1.990500    
 H   -3.555100      -2.424200       1.698200    
 H   -4.981500      -2.557600     -0.3273000    
 H    2.007700       3.468900      0.9357000    
 H    6.021200      0.8031000      0.9947000    
 H    5.621000       1.278700     -0.6812000    
 H    7.177100      0.5069000     -0.3186000    


%chk=000100048-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000100048

0 1
S 5.328001 -1.607091 -0.635012
O 0.548347 -0.279290 -1.465412
O 0.787973 3.151013 1.670818
O -0.146742 4.296299 -0.124527
N 0.250546 0.737893 0.611064
N 0.299844 -2.655481 0.475420
C -0.511515 1.862861 0.073886
C 1.263604 -1.530840 0.541378
C -2.027176 1.826965 0.503884
C 2.607966 -1.974760 -0.076538
C 0.690238 -0.299104 -0.202589
C -2.670365 0.478367 0.219250
C 3.697519 -0.893929 0.016534
C 0.057110 3.220251 0.472592
C -2.865668 0.032369 -1.113135
C -3.069333 -0.368847 1.284235
C -3.443754 -1.228571 -1.374034
C -3.649577 -1.633549 1.028026
C -3.837047 -2.067726 -0.304501
C 6.357004 -0.031912 -0.612693
H -0.450915 1.779200 -1.026400
H 1.420861 -1.282687 1.610953
H -2.096748 2.058888 1.583725
H -2.540722 2.640622 -0.042331
H 2.924748 -2.893973 0.449178
H 2.439121 -2.229789 -1.140350
H 0.442356 0.716602 1.614019
H 3.441726 -0.017176 -0.604288
H 3.858733 -0.569576 1.061429
H -0.599470 -2.450527 0.931438
H 0.147090 -2.958788 -0.495732
H -2.552840 0.665927 -1.951510
H -2.934657 -0.033254 2.320345
H -3.582838 -1.558653 -2.409280
H -3.960785 -2.271712 1.862917
H -4.287807 -3.045556 -0.507596
H 1.104315 4.061581 1.918702
H 6.444490 0.360062 0.413809
H 5.909132 0.727022 -1.274676
H 7.356436 -0.302430 -0.987899


