%chk=000047308.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047308

0 1
 S   0.1410000      -2.353000      0.6865000    
 O    3.803300      0.2169000     -0.3031000    
 O  -0.1458000      -3.209200       1.821700    
 O    1.006800      -2.820100     -0.3794000    
 O    3.360100      -1.311600       1.364500    
 O   -3.920900       3.269300      0.2133000    
 N   0.7144000     -0.8533000       1.240600    
 N    6.562000       1.312600      -1.960100    
 C    1.561800     -1.6000001E-02  0.3591000    
 C    1.398100       1.460300      0.7290000    
 C  -2.5000000E-02   1.944100      0.5911000    
 C   -1.397100      -1.902500     -5.8899999E-02
 C    2.991800     -0.4669000      0.5588000    
 C  -0.4482000       2.473300     -0.6176000    
 C  -0.8824000       1.850200       1.675900    
 C   -1.422000      -1.555700      -1.398700    
 C   -2.547700      -1.904600      0.7104000    
 C   -3.804800      -1.196200      -1.227500    
 C   -2.635400      -1.199600      -1.987400    
 C   -3.761100      -1.548700      0.1215000    
 C   -1.763300       2.920600     -0.7449000    
 C   -2.197500       2.297300       1.548600    
 C   -2.638000       2.832600      0.3380000    
 C   -5.102500     -0.8161000      -1.856900    
 C    5.195200     -0.1080000     -0.2296000    
 C    5.957000      0.6845000      -1.194800    
 H    1.280500     -0.1808000     -0.6869000    
 H    1.740700       1.635000       1.758700    
 H    2.051000       2.085500      0.1056000    
 H   0.8122000     -0.6993000       2.251800    
 H   0.2249000       2.542700      -1.467300    
 H  -0.5500000       1.439500       2.624900    
 H  -0.5227000      -1.544900      -2.006400    
 H   -2.531400      -2.167700       1.763500    
 H   -2.656000     -0.9230000      -3.038200    
 H   -4.664900      -1.545600      0.7250000    
 H   -2.094400       3.334100      -1.693800    
 H   -2.874100       2.226100       2.395700    
 H   -5.939400      -1.342800      -1.385800    
 H   -5.117600      -1.077100      -2.920500    
 H   -5.265600      0.2618000      -1.757800    
 H    5.326400      -1.174900     -0.4432000    
 H    5.558300      9.6799999E-02  0.7840000    
 H   -4.053400       3.604000     -0.6904000    


%chk=000047308-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000047308

0 1
S 0.175379 -2.417358 0.100151
O 4.065812 0.195070 -0.319664
O 0.217328 -3.705571 1.092101
O 0.909246 -2.397661 -1.362406
O 3.672725 -1.123035 1.572350
O -3.805447 2.925992 -1.032420
N 0.884078 -0.994643 1.127125
N 6.609747 2.092140 1.110787
C 1.770068 -0.094478 0.361247
C 1.471304 1.406074 0.728943
C 0.093508 1.842643 0.266413
C -1.605183 -1.888317 -0.167612
C 3.241544 -0.424727 0.631743
C -0.080906 2.466345 -0.994312
C -1.055917 1.617249 1.068869
C -1.933855 -1.283291 -1.390479
C -2.532576 -2.122841 0.857991
C -4.243904 -1.045826 -0.558187
C -3.268009 -0.867220 -1.574697
C -3.862224 -1.693231 0.646521
C -1.361922 2.847423 -1.452477
C -2.339605 1.993605 0.630095
C -2.491011 2.601139 -0.636215
C -5.653005 -0.522069 -0.755669
C 5.531461 0.001322 -0.139732
C 6.123538 1.156594 0.554046
H 1.593947 -0.236756 -0.723120
H 1.574145 1.513946 1.823970
H 2.254322 2.024130 0.252738
H 1.391609 -1.479453 1.897996
H 0.792931 2.662816 -1.627772
H -0.940629 1.127021 2.040928
H -1.173378 -1.153288 -2.166788
H -2.233357 -2.632145 1.779436
H -3.553073 -0.383978 -2.516126
H -4.609168 -1.858556 1.431156
H -1.475690 3.332183 -2.431171
H -3.227304 1.818798 1.245042
H -6.334972 -0.867850 0.039341
H -6.071008 -0.841192 -1.727749
H -5.650513 0.585001 -0.746903
H 5.940672 -0.090775 -1.158047
H 5.715429 -0.922414 0.438764
H -3.801837 3.406783 -1.897205


