%chk=000045939.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045939

0 1
 S  -0.4715000       1.320900      0.7875000    
 O  -3.5000000E-02  0.9763000       2.127800    
 O  -0.7640000       2.700100      0.4415000    
 O  -0.4629000       1.125200      -2.368400    
 N    1.656500      7.5599998E-02  0.3810000    
 N   0.6138000      0.6295000     -0.3359000    
 C    3.245000      -1.773800     -8.2599998E-02
 C    2.936900      0.7712000      0.1425000    
 C    4.081500      -1.260800       1.101600    
 C    3.733400      -1.084200      -1.366600    
 C    3.916500      0.2617000       1.220100    
 C    3.517500      0.4293000      -1.244700    
 C    1.771900      -1.374600      0.1427000    
 C   0.4699000      0.6251000      -1.753300    
 C   -1.958200      0.4205000      0.4532000    
 C   -3.086300       1.109600      4.6799999E-02
 C   -1.961100     -0.9541000      0.6050000    
 C   -4.257800      0.3997000     -0.2169000    
 C   -3.132500      -1.664000      0.3412000    
 C   -4.280800     -0.9870000     -6.9700003E-02
 C   -5.532700      -1.746300     -0.3529000    
 H    3.339100      -2.861200     -0.1731000    
 H    2.820600       1.856000      0.2525000    
 H    5.139200      -1.514000      0.9639000    
 H    3.758100      -1.743600       2.031500    
 H    3.182100      -1.467900      -2.233000    
 H    4.792600      -1.304700      -1.544300    
 H    3.552700      0.5191000       2.222900    
 H    4.891800      0.7508000       1.107800    
 H    4.502400      0.9114000      -1.324500    
 H    2.964900      0.8498000      -2.084800    
 H    1.171300      -1.726800     -0.7054000    
 H    1.387800      -1.895200       1.028300    
 H    1.205600      8.7000001E-03  -2.281000    
 H   -3.099200       2.187700     -7.5199999E-02
 H   -1.079600      -1.493900      0.9332000    
 H   -5.145600      0.9380000     -0.5381000    
 H   -3.138000      -2.744300      0.4597000    
 H   -5.599800      -2.644400      0.2706000    
 H   -6.419600      -1.140500     -0.1379000    
 H   -5.559900      -2.046900      -1.405100    


%chk=000045939-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000045939

0 1
S -0.397606 0.522387 0.819981
O 0.362008 -0.642748 1.708106
O -0.445972 2.043132 1.431595
O -0.726331 1.877803 -1.899737
N 2.041645 -0.131540 -0.949110
N 0.768144 0.265123 -1.075753
C 3.699626 -1.682603 -0.019220
C 3.149478 0.797746 -0.533112
C 3.639250 -0.876159 1.307695
C 4.801522 -1.092841 -0.941455
C 3.399469 0.637201 0.991355
C 4.416144 0.377333 -1.322339
C 2.329152 -1.582964 -0.733225
C 0.358615 1.248337 -1.986855
C -2.169128 -0.087588 0.559063
C -3.093992 0.773868 -0.054373
C -2.495540 -1.372125 1.020195
C -4.419481 0.312547 -0.200564
C -3.830446 -1.809387 0.859552
C -4.807280 -0.978205 0.252741
C -6.244306 -1.444647 0.103362
H 3.904572 -2.748736 0.190004
H 2.832297 1.825155 -0.784714
H 4.581786 -1.017641 1.867648
H 2.810030 -1.251964 1.931504
H 4.910400 -1.712988 -1.850805
H 5.772302 -1.121605 -0.413684
H 2.535586 1.019027 1.561417
H 4.276599 1.256369 1.258982
H 5.228946 1.082088 -1.069448
H 4.228334 0.471664 -2.407266
H 2.345731 -2.097447 -1.715451
H 1.521986 -2.009927 -0.114653
H 1.055531 1.351613 -2.849077
H -2.781632 1.757388 -0.416035
H -1.733638 -1.992958 1.502675
H -5.161882 0.963586 -0.676988
H -4.113977 -2.806717 1.215216
H -6.341851 -2.528604 0.284487
H -6.904806 -0.925237 0.823965
H -6.634682 -1.229735 -0.907778


