%chk=000046677.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046677

0 1
 S    2.692600     -0.3012000      -1.164900    
 O   -1.145700      -3.439600     -7.1500003E-02
 O   -1.916400       2.520300     -0.4340000    
 O   -3.520800      -2.514900      0.3535000    
 N   0.5211000       1.813700     -0.8891000    
 C   -1.288800      0.2328000     -0.3647000    
 C   -1.712900      -1.081700     -0.1589000    
 C   -3.656600       1.064000      6.5700002E-02
 C   -4.080700     -0.2506000      0.2715000    
 C   5.1600002E-02  0.4938000     -0.6729000    
 C   -2.245200       1.353600     -0.2602000    
 C   -3.124200      -1.371400      0.1669000    
 C  -0.7963000      -2.135200     -0.2609000    
 C   0.9617000     -0.5590000     -0.7736000    
 C   0.5386000      -1.870700     -0.5680000    
 C   -4.573100       2.117500      0.1677000    
 C   -5.421200     -0.5117000      0.5794000    
 C   -5.908100       1.852800      0.4744000    
 C   -6.331300      0.5410000      0.6799000    
 C    3.407100     -9.7099997E-02  0.4887000    
 C    4.891400      0.1394000      0.4402000    
 C    5.375800       1.438200      0.3541000    
 C    5.759600     -0.9437000      0.4817000    
 C    6.752700       1.657600      0.3087000    
 C    7.136300     -0.7243000      0.4365000    
 C    7.632800      0.5764000      0.3499000    
 H    1.246900      -2.693400     -0.6457000    
 H   -4.271200       3.149800      1.2600000E-02
 H   -5.777800      -1.524900      0.7443000    
 H    3.192400     -0.9898000       1.088200    
 H    2.913600      0.7403000      0.9962000    
 H   -6.618800       2.670500      0.5533000    
 H   -7.371300      0.3377000      0.9187000    
 H    1.498000       1.962900      -1.106200    
 H  -9.8499998E-02   2.608000     -0.8248000    
 H  -0.3650000      -4.007700     -0.1870000    
 H    4.699200       2.287700      0.3201000    
 H    5.383900      -1.961000      0.5481000    
 H    7.139300       2.670300      0.2409000    
 H    7.821800      -1.566200      0.4682000    
 H    8.704800      0.7472000      0.3144000    


%chk=000046677-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046677

0 1
S 2.777196 -0.885353 -1.189455
O -1.546683 -3.699421 -0.300076
O -1.513747 2.447425 -0.298473
O -3.839873 -2.535446 0.269241
N 0.788843 1.403019 -0.804053
C -1.213116 0.040794 -0.340944
C -1.816257 -1.268774 -0.207938
C -3.471025 1.130530 0.119324
C -4.068740 -0.149933 0.263752
C 0.192424 0.177004 -0.652287
C -2.022831 1.262931 -0.181686
C -3.269012 -1.407998 0.116339
C -1.001573 -2.417987 -0.401507
C 0.983332 -1.020224 -0.803743
C 0.386373 -2.273836 -0.690311
C -4.260893 2.300109 0.266348
C -5.452691 -0.248860 0.554506
C -5.634542 2.193783 0.553175
C -6.232744 0.914291 0.697901
C 3.433978 -0.463235 0.600107
C 4.824802 0.104384 0.511524
C 5.026799 1.506285 0.412908
C 5.956969 -0.751832 0.514041
C 6.330216 2.040985 0.321468
C 7.261796 -0.219311 0.420611
C 7.451971 1.178785 0.323356
H 1.010911 -3.167216 -0.818222
H -3.770530 3.271153 0.149888
H -5.884322 -1.248906 0.661308
H 3.392556 -1.411063 1.158122
H 2.708376 0.251860 1.018609
H -6.242822 3.097813 0.665013
H -7.302016 0.832982 0.921332
H 1.751290 1.429888 -1.149651
H 0.174735 2.228930 -0.695681
H -0.847696 -4.380887 -0.480075
H 4.159553 2.178523 0.416826
H 5.812770 -1.836550 0.589241
H 6.472384 3.125090 0.251980
H 8.127258 -0.891083 0.426110
H 8.463879 1.592748 0.252473


