%chk=000031574.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000031574

0 1
 S   -3.538900     -0.3391000       2.475900    
 P   -3.837500     -0.1852000      0.5547000    
 O   -2.641600     -0.7014000     -0.4183000    
 O   -5.108400      -1.014800     -3.5999998E-02
 O   -4.136400       1.300400     -3.7599999E-02
 O    4.966400      0.4984000     -4.4500001E-02
 O    5.589900      -1.686400      0.3324000    
 N    3.676800     -4.7699999E-02 -3.5300002E-02
 N    7.148700      2.0900000E-02  0.1587000    
 C   -1.334700     -0.3238000     -0.3715000    
 C    1.343500      0.4513000     -0.2796000    
 C  -0.9929000      0.9521000      7.6899998E-02
 C  -0.3374000      -1.212200     -0.7740000    
 C   0.3461000       1.339500      0.1229000    
 C    1.001600     -0.8245000     -0.7281000    
 C    2.772200      0.8653000     -0.2311000    
 C   -5.087500      -2.432400     -3.5700001E-02
 C   -5.374600       1.932700      0.2385000    
 C    3.101900       2.332300     -0.4253000    
 C   -6.380200      -2.944700     -0.6343000    
 C   -5.392500       3.293100     -0.4255000    
 C    5.873000     -0.5041000      0.1654000    
 C    8.342500     -0.7697000      0.3515000    
 H   -1.739800       1.670500      0.3948000    
 H  -0.5984000      -2.206500      -1.125800    
 H   0.5813000       2.331300      0.4982000    
 H    1.760400      -1.531100      -1.053900    
 H   -4.981100      -2.797600      0.9899000    
 H   -4.236500      -2.785100     -0.6261000    
 H   -5.495400       2.041400       1.320400    
 H   -6.194300       1.320200     -0.1488000    
 H    3.340200       2.778700      0.5442000    
 H    3.962400       2.441400      -1.092400    
 H    2.278300       2.882800     -0.8862000    
 H   -6.397400      -4.038000     -0.6500000    
 H   -6.504600      -2.574400      -1.657300    
 H   -7.240100      -2.585700     -5.9300002E-02
 H   -6.336200       3.810400     -0.2316000    
 H   -5.258500       3.195500      -1.507900    
 H   -4.567700       3.912300     -5.7500001E-02
 H    7.255100       1.019500      8.8000000E-03
 H    8.101500      -1.823500      0.5085000    
 H    8.970500     -0.6606000     -0.5360000    
 H    8.874700     -0.3769000       1.221300    


%chk=000031574-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000031574

0 1
S -3.726020 -0.255562 2.371623
P -3.945855 -0.218210 0.323749
O -2.595634 -0.711262 -0.667318
O -5.163818 -1.213016 -0.372285
O -4.320811 1.287628 -0.425085
O 5.105379 0.478544 0.020457
O 5.828940 -1.775581 -0.403826
N 3.734672 -0.016657 -0.158815
N 7.310960 -0.003924 0.050018
C -1.268952 -0.256096 -0.449649
C 1.431530 0.538763 -0.157776
C -0.971659 1.094086 -0.170489
C -0.240698 -1.216012 -0.589026
C 0.376061 1.480486 -0.021998
C 1.098353 -0.817195 -0.450470
C 2.853873 0.958336 0.004327
C -5.274982 -2.637217 0.074998
C -5.503870 2.049682 0.089627
C 3.182265 2.400671 0.330443
C -6.609791 -3.147569 -0.457625
C -5.491986 3.388841 -0.639493
C 6.076182 -0.584549 -0.142833
C 8.549979 -0.781326 -0.033095
H -1.779941 1.827575 -0.086333
H -0.505635 -2.255296 -0.804039
H 0.596456 2.529637 0.197520
H 1.907382 -1.545636 -0.555818
H -5.225522 -2.672843 1.180666
H -4.420666 -3.196183 -0.349022
H -5.402076 2.168522 1.185686
H -6.415006 1.465224 -0.134514
H 2.691891 2.704245 1.273234
H 4.266383 2.543282 0.434601
H 2.812771 3.070438 -0.467708
H -6.737797 -4.210353 -0.180749
H -6.647723 -3.066409 -1.556919
H -7.448435 -2.570999 -0.032166
H -6.356754 3.996839 -0.315248
H -5.558826 3.238919 -1.730068
H -4.567788 3.948993 -0.417764
H 7.339598 0.993832 0.259709
H 8.280679 -1.823881 -0.265260
H 9.210779 -0.400347 -0.833598
H 9.100510 -0.763821 0.925729


