%chk=000048546.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000048546

0 1
 S   -2.364900     -0.5677000      0.3445000    
 O  -0.3790000      -1.411100      -2.085300    
 O   0.1419000       1.087200       1.856500    
 O    3.065100      -2.293200      0.8159000    
 N    1.398300      -1.784500     -0.6836000    
 N    1.658100     -0.5369000       1.285700    
 C   0.1193000      0.2944000     -0.4350000    
 C   0.9483000       1.337500      -1.205500    
 C   -1.364600      0.6863000     -0.4874000    
 C   0.3184000      -1.043600      -1.140000    
 C   0.6025000      0.3199000       1.011600    
 C   0.8714000       2.671200     -0.5400000    
 C    2.117800      -1.577200      0.4871000    
 C   -3.993400      0.1817000      0.1046000    
 C    1.935300       3.319700     -5.2999999E-02
 C   -5.074500     -0.6835000      0.7238000    
 H   0.5824000       1.433800      -2.236100    
 H    1.994200       1.012200      -1.288600    
 H   -1.709600      0.7754000      -1.524000    
 H   -1.565000       1.636900      1.5500000E-02
 H    1.639900      -2.612900      -1.220200    
 H    2.091300     -0.4455000       2.200400    
 H  -8.7499999E-02   3.180100     -0.5021000    
 H   -4.007700       1.173200      0.5680000    
 H   -4.184600      0.2965000     -0.9669000    
 H    1.823200       4.302300      0.3921000    
 H    2.928800       2.886400     -8.5400000E-02
 H   -5.104900      -1.678300      0.2664000    
 H   -4.927500     -0.8006000       1.802900    
 H   -6.055100     -0.2201000      0.5723000    


%chk=000048546-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000048546

0 1
S -2.512314 0.180791 1.159601
O -1.046233 -0.757517 -1.888209
O 0.736811 1.372285 2.067808
O 2.211504 -2.818202 0.708161
N 0.611531 -1.725936 -0.599267
N 1.530904 -0.660458 1.301128
C -0.024992 0.658110 -0.157268
C 0.851205 1.568778 -1.133334
C -1.395187 1.314930 0.123258
C -0.234350 -0.655723 -0.930720
C 0.741904 0.499122 1.166082
C 1.238658 2.919566 -0.575450
C 1.506425 -1.803760 0.485670
C -3.820163 -0.288073 -0.146474
C 2.511916 3.383846 -0.537759
C -4.776474 -1.323531 0.460553
H 0.232617 1.690625 -2.045549
H 1.762369 1.013929 -1.428733
H -1.914654 1.522753 -0.825454
H -1.259228 2.240768 0.700118
H 0.537952 -2.573740 -1.171218
H 2.116225 -0.727372 2.140401
H 0.423953 3.561345 -0.214130
H -4.354142 0.636996 -0.424160
H -3.285101 -0.682755 -1.025436
H 2.744713 4.383305 -0.155405
H 3.358972 2.778273 -0.884552
H -4.240065 -2.246859 0.742393
H -5.282534 -0.929328 1.359958
H -5.554321 -1.592566 -0.277815


