%chk=000139858.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000139858

0 1
 S   -4.469500     -0.3769000     -0.2058000    
 O   -4.759900      0.3539000       1.013900    
 O   -5.429800     -0.3837000      -1.294000    
 N  -0.5118000       2.428200      0.8463000    
 N   -2.967600      0.1589000     -0.8322000    
 N    4.566500     -0.1237000      -1.181800    
 N   -4.100400      -1.999300      0.2183000    
 C   0.4025000      0.1041000      0.9108000    
 C   0.7269000       1.639800      0.6925000    
 C  -0.7140000     -0.3559000     -3.6100000E-02
 C   -1.940000      0.5458000      0.1049000    
 C    1.546500       1.949400     -0.6218000    
 C   -1.575900       2.022800     -7.7200003E-02
 C    1.640200     -0.7462000      0.7210000    
 C    2.656500     -0.2390000     -9.5200002E-02
 C    2.695400       1.005800     -0.7544000    
 C  -0.2867000       3.869700      0.7891000    
 C    3.819000     -0.9373000     -0.3580000    
 C    1.840800      -2.019700       1.262900    
 C    3.892900       1.056500      -1.428900    
 C    4.038900      -2.205900      0.1801000    
 C    3.021100      -2.730600      0.9965000    
 C   -4.091400      -3.016700     -0.8507000    
 H   6.3800000E-02 -1.9300001E-02   1.949400    
 H    1.385700       1.917200       1.530500    
 H  -0.3629000     -0.3504000      -1.077100    
 H  -0.9910000      -1.395900      0.1810000    
 H   -2.302200      0.4275000       1.134300    
 H    1.926000       2.977100     -0.5954000    
 H   0.9112000       1.849600      -1.508600    
 H   -1.297600       2.222300      -1.120100    
 H   -2.476600       2.620200      0.1184000    
 H   -2.672900     -0.1498000      -1.766500    
 H  -1.5600000E-02   4.215100     -0.2144000    
 H   0.5031000       4.169100       1.486800    
 H   -1.191500       4.406700       1.095400    
 H    1.079200      -2.468800       1.895200    
 H    4.335500       1.814600      -2.059600    
 H    5.477300     -0.3552000      -1.553100    
 H    4.946200      -2.764300     -1.9400001E-02
 H    3.152700      -3.718600       1.432400    
 H   -3.406100      -2.143400      0.9624000    
 H   -4.033500      -4.007900     -0.3919000    
 H   -3.214700      -2.880100      -1.488900    
 H   -5.005100      -2.971100      -1.447600    


%chk=000139858-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000139858

0 1
S -4.538584 -0.103702 -0.356399
O -4.635481 0.831342 0.967392
O -5.155269 0.294163 -1.800908
N -0.485680 2.156214 0.811506
N -2.721435 -0.557616 -0.690848
N 4.867622 0.157841 -1.305226
N -5.336511 -1.657927 0.127110
C 0.709031 -0.007167 0.932303
C 0.843618 1.525835 0.625882
C -0.397033 -0.655316 0.046258
C -1.739369 0.095645 0.221665
C 1.522248 1.845445 -0.763494
C -1.557762 1.611094 -0.038540
C 2.038894 -0.730473 0.761271
C 2.961830 -0.146760 -0.133698
C 2.812138 1.071579 -0.884941
C -0.479024 3.626971 0.894206
C 4.245233 -0.711487 -0.398403
C 2.435104 -1.923473 1.396950
C 3.999832 1.238858 -1.594427
C 4.641191 -1.915094 0.231345
C 3.715789 -2.501006 1.126287
C -5.282304 -2.743030 -0.874423
H 0.373813 -0.082055 1.986099
H 1.509299 1.946502 1.406517
H -0.084903 -0.629199 -1.017138
H -0.526092 -1.718309 0.316244
H -2.097865 -0.035948 1.259249
H 1.689979 2.935931 -0.842274
H 0.829041 1.573861 -1.585513
H -1.373355 1.761528 -1.137247
H -2.499491 2.132541 0.211576
H -2.591557 -0.257126 -1.679659
H -0.280125 4.142011 -0.077206
H 0.292753 3.951788 1.615466
H -1.459643 3.977359 1.263555
H 1.767099 -2.417422 2.113117
H 4.308982 2.026898 -2.279087
H 5.803114 0.045461 -1.688908
H 5.616298 -2.380794 0.051425
H 3.993736 -3.430199 1.637076
H -5.017047 -1.891269 1.080584
H -5.973826 -3.533950 -0.534768
H -4.271433 -3.172509 -1.023657
H -5.661651 -2.352435 -1.832918


