%chk=000031321.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000031321

0 1
 S    2.896100     -0.7349000     -5.3399999E-02
 P   -1.307000     -0.2344000      0.2239000    
 O   -2.466200      -1.163900      0.5204000    
 N   -1.237200       1.059900       1.272800    
 N   -1.471200      0.4650000      -1.281900    
 N   0.2469000     -0.8485000      0.2541000    
 N    1.236400       1.155100     -0.5431000    
 N    2.486000       1.666700     -0.8466000    
 C   -1.091700      0.7355000       2.682700    
 C   5.0400000E-02   1.313400       1.899100    
 C   -2.646800       1.297400      -1.476200    
 C   -2.539600     -5.4299999E-02  -2.119600    
 C   0.4594000      -2.219000      0.7086000    
 C    1.323100     -7.7900000E-02 -0.1234000    
 C   0.6224000      -3.144700     -0.4815000    
 C    3.439200      0.7844000     -0.6358000    
 H   -1.063700     -0.3115000       2.951900    
 H   -1.612600       1.384800       3.372800    
 H   0.2813000       2.362300       2.054000    
 H   0.9108000      0.6746000       2.047100    
 H   -2.506400       2.169600      -2.099400    
 H   -3.335600       1.412600     -0.6507000    
 H   -3.173400     -0.8486000      -1.754400    
 H   -2.323600     -9.2799999E-02  -3.179300    
 H    1.293300      -2.312700       1.413500    
 H  -0.4151000      -2.549400       1.281800    
 H  -0.2607000      -3.098100      -1.128800    
 H    1.490600      -2.917800      -1.103900    
 H   0.7258000      -4.178900     -0.1369000    
 H    4.483300      0.9986000     -0.8151000    


%chk=000031321-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000031321

0 1
S 3.102792 -1.172651 -0.410360
P -1.272279 -0.351857 0.549709
O -2.279961 -1.563120 0.834762
N -1.408874 0.949737 1.691176
N -1.442029 0.510960 -1.004184
N 0.376075 -1.143369 0.373309
N 1.619960 0.909183 0.418957
N 2.891690 1.433781 0.148578
C -0.550671 1.301394 2.863807
C -0.760056 2.301202 1.729380
C -2.809709 1.078200 -1.349957
C -2.297755 -0.157600 -2.065640
C 0.398269 -2.635100 0.343407
C 1.519282 -0.410244 0.185389
C 0.288974 -3.216965 -1.080369
C 3.762501 0.527144 -0.264103
H 0.446098 0.848057 2.924102
H -1.089272 1.408090 3.810419
H -1.472465 3.123287 1.855491
H 0.096471 2.461080 1.067225
H -2.766892 2.054857 -1.840788
H -3.626185 0.941561 -0.630525
H -2.773087 -1.112440 -1.806275
H -1.892050 -0.075937 -3.077748
H 1.327609 -2.968988 0.842808
H -0.461562 -2.973352 0.945988
H -0.679009 -2.940346 -1.533045
H 1.101483 -2.861646 -1.738217
H 0.341743 -4.320087 -1.034491
H 4.803108 0.747669 -0.496105


