%chk=000080509.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000080509

0 1
 S    3.223300      0.4754000     -0.5954000    
 S   -3.914300     -0.7880000     -0.3727000    
 N    5.499500       1.786500     -0.3845000    
 N   -5.726000       1.059000     -0.8767000    
 N    5.345400     -0.2134000      0.8620000    
 N   -5.032800      0.8848000       1.374100    
 C   0.1959000     -0.5448000      9.1399997E-02
 C    1.312000      -1.531900     -0.2669000    
 C   -1.179100      -1.099200     -0.2957000    
 C    2.699700      -1.079200      0.1856000    
 C   -2.288900     -0.1277000      9.5899999E-02
 C    4.851400      0.6642000      4.8400000E-02
 C   -4.986000      0.5143000      0.1344000    
 H   0.3455000      0.4117000     -0.4211000    
 H   0.2192000     -0.3440000       1.169500    
 H    1.098900      -2.498700      0.2066000    
 H    1.313500      -1.711100      -1.349700    
 H   -1.332800      -2.064100      0.2038000    
 H   -1.201000      -1.282400      -1.377400    
 H    2.707900     -0.9523000       1.273700    
 H    3.421500      -1.862700     -6.9300003E-02
 H   -2.267800      4.5600001E-02   1.176700    
 H   -2.144300      0.8355000     -0.4049000    
 H    6.442500       2.003100     -8.0799997E-02
 H    5.055300       2.437200      -1.023300    
 H   -6.378500       1.815800     -0.7034000    
 H   -5.643300      0.7233000      -1.830200    
 H    6.295300      7.4000001E-02   1.121700    
 H   -4.388100      0.3057000       1.922000    


%chk=000080509-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000080509

0 1
S 3.373197 0.671673 1.145808
S -3.592516 -0.568783 -1.010554
N 5.119900 1.809429 -0.547409
N -5.945632 0.728652 -1.253801
N 4.917549 -0.611622 -0.735774
N -4.871882 1.343065 0.736115
C 0.285966 -0.624576 0.680931
C 1.567034 -1.377056 0.260676
C -0.903732 -0.916467 -0.264609
C 2.777130 -1.126339 1.172612
C -2.165845 -0.145341 0.158446
C 4.620446 0.550271 -0.226866
C -4.886951 0.650420 -0.366070
H 0.496118 0.464033 0.693172
H 0.014178 -0.909964 1.718965
H 1.367977 -2.470138 0.264773
H 1.845162 -1.112206 -0.777301
H -1.115150 -2.004288 -0.269866
H -0.628797 -0.637634 -1.300511
H 2.559292 -1.337180 2.233946
H 3.654719 -1.703565 0.833135
H -2.467559 -0.426987 1.183539
H -2.001915 0.945354 0.108814
H 5.856418 1.908286 -1.243093
H 4.768497 2.648112 -0.088173
H -6.739988 1.309226 -0.991622
H -5.897580 0.316710 -2.181322
H 5.620427 -0.608154 -1.497167
H -4.082561 1.171669 1.377008