%chk=000127982.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000127982

0 1
 S  -0.1532000       2.774400     -0.4725000    
 O   -3.890400      -2.217000      0.4921000    
 O   -1.561200     -0.5517000      -1.608300    
 O   -5.648600      -1.819800     -0.8658000    
 O    1.937300      -1.057300       1.585100    
 N   -2.826700      0.1588000      0.2014000    
 N   0.7617000     -0.3218000     -0.2772000    
 C   -5.087800       1.084100      0.1269000    
 C   -4.120200      1.6700000E-02 -0.4275000    
 C  -0.4171000      0.1208000      0.4235000    
 C   -5.445800      0.8669000       1.600400    
 C   -4.564300       2.507100     -8.6599998E-02
 C   -1.640600     -0.1419000     -0.4520000    
 C   -4.629700      -1.417500     -0.3156000    
 C  -0.3059000       1.574100      0.8909000    
 C    1.855100     -0.8815000      0.3721000    
 C    2.951000      -1.261400     -0.6050000    
 C    4.255800     -0.5577000     -0.3414000    
 C    4.521400      0.6696000     -0.9488000    
 C    5.198800      -1.132700      0.5107000    
 C    5.730100       1.321800     -0.7045000    
 C    6.407400     -0.4804000      0.7550000    
 C    6.672900      0.7468000      0.1474000    
 H   -6.025100      0.9939000     -0.4393000    
 H   -3.976800      0.1919000      -1.502000    
 H   -2.793400      0.3811000       1.191300    
 H  -0.5291000     -0.5115000       1.314400    
 H   -5.865100     -0.1302000       1.766700    
 H   -6.200200       1.594600       1.919600    
 H   -4.577800      0.9864000       2.256100    
 H   -4.307900       2.673900      -1.138100    
 H   -5.327900       3.242200      0.1899000    
 H   -3.675400       2.710400      0.5193000    
 H   0.5768000       1.694300       1.528600    
 H   -1.175100       1.865500       1.488400    
 H   0.7914000     -0.1879000      -1.283800    
 H    3.089200      -2.348000     -0.5323000    
 H    2.644500      -1.080100      -1.642400    
 H   -4.265300      -3.121400      0.5551000    
 H  -7.3799998E-02   3.869200      0.2979000    
 H    3.793300       1.128500      -1.612400    
 H    5.003100      -2.087500      0.9915000    
 H    5.936500       2.277700      -1.176900    
 H    7.141500     -0.9277000       1.418700    
 H    7.613700       1.254800      0.3380000    


%chk=000127982-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000127982

0 1
S 0.033600 1.881521 1.462537
O -4.908128 -1.759412 1.134343
O -1.386843 -0.205100 -1.492034
O -6.252267 -1.134258 -0.655758
O 2.075539 -2.054826 1.377589
N -2.810497 -0.396821 0.339873
N 0.791519 -0.905692 -0.177728
C -4.524917 1.400671 -0.256888
C -4.033071 -0.088129 -0.413561
C -0.403088 -0.865099 0.665575
C -4.819133 1.761019 1.217215
C -3.500790 2.374845 -0.878929
C -1.576025 -0.451436 -0.258667
C -5.172569 -1.032379 -0.040915
C -0.218398 0.059616 1.897539
C 1.957538 -1.517782 0.229665
C 3.119733 -1.452037 -0.773549
C 4.004064 -0.232719 -0.508126
C 4.128488 0.800238 -1.470717
C 4.702470 -0.112880 0.722130
C 4.938546 1.931193 -1.213823
C 5.509658 1.016630 0.979933
C 5.631741 2.042784 0.012836
H -5.470036 1.454743 -0.833814
H -3.802470 -0.245927 -1.484453
H -2.924096 -0.695137 1.310446
H -0.597658 -1.884241 1.065597
H -5.564009 1.085103 1.676973
H -5.217300 2.789248 1.280612
H -3.894054 1.728802 1.822794
H -3.300482 2.132195 -1.937578
H -3.887435 3.409178 -0.826024
H -2.538112 2.343001 -0.337745
H 0.646112 -0.295422 2.478689
H -1.108928 0.047377 2.548452
H 0.649892 -0.559413 -1.135865
H 3.699650 -2.382176 -0.640625
H 2.741087 -1.429567 -1.811452
H -5.688378 -2.337515 1.351340
H 1.236389 1.701289 0.798944
H 3.597568 0.718225 -2.427533
H 4.598810 -0.903135 1.474777
H 5.028569 2.719714 -1.969570
H 6.044230 1.096679 1.933261
H 6.260580 2.917533 0.212834


