%chk=000048574.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000048574

0 1
 S    2.358800      0.1383000     -0.3393000    
 O  -0.4223000     -0.1803000      -2.225500    
 O   0.5832000       1.157500       2.162000    
 O   -2.051800       3.765300     -0.5420000    
 N   -1.316300       1.742100      -1.349100    
 N  -0.8135000       2.410700      0.8424000    
 C  -0.3308000      9.7599998E-02  0.1817000    
 C   -1.540000     -0.7000000      0.7023000    
 C   -1.873600      -1.912400     -0.1866000    
 C   0.9092000     -0.8083000      0.1737000    
 C   -1.271100      -1.169300       2.134300    
 C  -0.6587000      0.5255000      -1.245200    
 C  -0.1096000       1.255800       1.149500    
 C   -3.112900      -2.683600      0.2741000    
 C   -1.450800       2.705700     -0.3568000    
 C   -3.439900      -3.825700     -0.6763000    
 C    3.593200      -1.180300     -0.2427000    
 C    4.938700     -0.6563000     -0.6298000    
 C    6.008500     -0.6824000      0.1733000    
 H   -2.424300     -4.7600001E-02  0.7287000    
 H   -1.037500      -2.618900     -0.2213000    
 H   -2.071000      -1.592800      -1.213900    
 H    1.144000      -1.210800       1.162000    
 H   0.8128000      -1.644800     -0.5237000    
 H   -2.185700      -1.593700       2.564200    
 H   -1.012400     -0.3697000       2.829300    
 H  -0.5148000      -1.957000       2.196600    
 H   -3.973100      -2.007300      0.3368000    
 H   -2.958100      -3.114800       1.267900    
 H   -1.669300       1.990400      -2.269100    
 H  -0.7957000       3.151600       1.537600    
 H   -3.646300      -3.451500      -1.684100    
 H   -2.609600      -4.536700     -0.7364000    
 H   -4.325500      -4.366500     -0.3280000    
 H    3.314700      -1.985100     -0.9308000    
 H    3.604000      -1.587600      0.7738000    
 H    5.058200     -0.2565000      -1.634200    
 H    6.962900     -0.2990000     -0.1708000    
 H    5.953400      -1.081900       1.179800    


%chk=000048574-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000048574

0 1
S 2.429939 -0.595246 -1.150224
O -0.739978 -0.292024 -2.401010
O 1.224913 0.430150 1.895512
O -1.344180 3.716843 -0.135480
N -1.119227 1.648809 -1.206113
N -0.171670 1.994479 0.928016
C -0.169351 -0.328475 0.002484
C -1.480810 -0.984611 0.689047
C -2.057484 -2.158250 -0.156311
C 0.911752 -1.380120 -0.315922
C -1.217531 -1.434568 2.146763
C -0.656583 0.321122 -1.306807
C 0.389983 0.704334 0.995056
C -3.563156 -2.400778 0.111182
C -0.919797 2.535339 -0.133887
C -4.109329 -3.606612 -0.683411
C 3.722106 -0.730213 0.267007
C 5.092312 -0.512563 -0.310532
C 5.887697 0.543968 -0.002876
H -2.244868 -0.177860 0.712543
H -1.494424 -3.085249 0.074680
H -1.923904 -1.967000 -1.237397
H 1.257539 -1.869002 0.607108
H 0.520213 -2.124720 -1.022376
H -2.121462 -1.932194 2.540066
H -0.978245 -0.594576 2.819663
H -0.384858 -2.157911 2.204106
H -4.130945 -1.488463 -0.163935
H -3.739908 -2.565110 1.192660
H -1.558745 2.051875 -2.040112
H 0.090762 2.656484 1.665657
H -3.971126 -3.460454 -1.770923
H -3.584577 -4.538648 -0.401077
H -5.188138 -3.756212 -0.495947
H 3.615862 -1.753387 0.669714
H 3.462728 0.001594 1.046685
H 5.443931 -1.269994 -1.025628
H 6.885814 0.655869 -0.440690
H 5.561746 1.323075 0.697109


