%chk=000178654.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000178654

0 1
 O   0.9269000      6.5600000E-02   2.366300    
 O    2.921700       2.043000       1.539400    
 N   -3.762000     -0.8972000      -1.059600    
 N    1.325500      -1.969200       1.235800    
 N    4.202400      -1.199500     -0.7860000    
 C   -1.317600      -2.227500     -0.1375000    
 C   -2.192600      -2.799300      -1.258200    
 C   -2.165000      -1.337600      0.7780000    
 C  -0.6416000      -3.343300      0.6544000    
 C   -2.951000      -1.691400      -1.992100    
 C   -2.924900     -0.2783000     -2.3100000E-02
 C   0.2720000      -2.815100       1.753700    
 C   -4.520500      0.1238000      -1.782100    
 C    2.288900      -2.465200      0.2599000    
 C    1.541600     -0.6412000       1.588900    
 C    3.149400      -1.259400      4.2199999E-02
 C    2.707800     -0.2061000      0.8181000    
 C   -5.426400      0.9027000     -0.8660000    
 C    3.353700       1.005400      0.7766000    
 C    4.461200       1.115200     -7.6499999E-02
 C   -6.723300      0.4590000     -0.6479000    
 C   -4.952200       2.054000     -0.2526000    
 C    4.854600     -1.8100001E-02 -0.8446000    
 C   -7.562600       1.181000      0.2006000    
 C   -5.791500       2.775800      0.5961000    
 C    5.176600       2.318800     -0.1779000    
 C    5.956300      0.1150000      -1.683300    
 C   -7.096700       2.339300      0.8227000    
 C    6.274800       2.417400      -1.027800    
 C    6.664200       1.315600      -1.779800    
 C    1.950500       2.916600      0.9622000    
 H  -0.5501000      -1.601100     -0.6110000    
 H   -2.911500      -3.518400     -0.8439000    
 H   -1.570600      -3.348900      -1.974900    
 H   -1.543300     -0.8157000       1.511400    
 H   -2.879800      -1.951300       1.342200    
 H  -7.2999999E-02  -3.985300     -2.9300001E-02
 H   -1.401200      -3.988400       1.114300    
 H   -2.238900      -1.053900      -2.532700    
 H   -3.599700      -2.162300      -2.740800    
 H   -3.523700      0.2459000      0.7259000    
 H   -2.214100      0.4369000     -0.4577000    
 H   0.7589000      -3.660200       2.254400    
 H  -0.2870000      -2.278100       2.526000    
 H   -3.853400      0.8156000      -2.315600    
 H   -5.137300     -0.3489000      -2.558500    
 H    1.783600      -2.755200     -0.6642000    
 H    2.854100      -3.295000      0.6921000    
 H   -7.096000     -0.4428000      -1.125400    
 H   -3.943600       2.416200     -0.4313000    
 H   -8.578800      0.8411000      0.3774000    
 H   -5.429900       3.679600       1.077600    
 H    4.899100       3.194900      0.4033000    
 H    6.284200     -0.7312000      -2.284400    
 H   -7.750500       2.901700       1.482800    
 H    6.825400       3.350400      -1.101300    
 H    7.520600       1.386500      -2.444200    
 H    2.351800       3.409600      7.1500003E-02
 H    1.698500       3.682000       1.701200    
 H    1.039900       2.366900      0.7044000    


%chk=000178654-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000178654

0 1
O 0.877291 0.069001 2.078766
O 3.302382 2.298286 0.968209
N -3.840651 -0.547432 -1.043682
N 1.483731 -1.946164 1.029588
N 4.636443 -1.433135 -0.664149
C -1.384425 -1.966207 -0.191591
C -2.285954 -2.469059 -1.345789
C -2.234632 -1.114886 0.785549
C -0.673599 -3.150355 0.506286
C -3.034542 -1.307461 -2.028084
C -2.989904 0.002684 0.041727
C 0.376153 -2.743200 1.571248
C -4.683225 0.487818 -1.684529
C 2.553401 -2.519346 0.200719
C 1.659678 -0.590060 1.320507
C 3.481028 -1.337454 -0.007000
C 2.916485 -0.165850 0.617681
C -5.803257 1.001420 -0.782708
C 3.633831 1.044871 0.501983
C 4.916693 1.000935 -0.182636
C -6.481422 0.120486 0.097183
C -6.219648 2.353607 -0.851064
C 5.377972 -0.251709 -0.742449
C -7.556996 0.581730 0.887482
C -7.299624 2.817818 -0.064794
C 5.730013 2.168240 -0.325226
C 6.637231 -0.292251 -1.415178
C -7.973229 1.932176 0.807329
C 6.960173 2.099817 -0.987225
C 7.417861 0.861827 -1.534538
C 1.895891 2.700331 1.215329
H -0.605894 -1.303037 -0.629967
H -3.031507 -3.183342 -0.942174
H -1.680089 -3.008175 -2.101431
H -1.590915 -0.652969 1.556679
H -2.971653 -1.769180 1.293710
H -0.189670 -3.791335 -0.260222
H -1.430115 -3.786921 1.009931
H -2.287583 -0.644096 -2.542565
H -3.714082 -1.701522 -2.807919
H -3.637192 0.555821 0.745345
H -2.245649 0.735925 -0.370833
H 0.792486 -3.654409 2.046116
H -0.089361 -2.132155 2.363841
H -4.077502 1.358601 -2.048066
H -5.135845 0.026026 -2.586207
H 2.174999 -2.906129 -0.765719
H 3.068708 -3.352162 0.718672
H -6.139212 -0.918871 0.155056
H -5.695491 3.047621 -1.520871
H -8.071613 -0.109305 1.565417
H -7.610006 3.867219 -0.128230
H 5.369203 3.109612 0.097338
H 6.957717 -1.254364 -1.826056
H -8.808280 2.290450 1.420155
H 7.577241 2.999111 -1.088427
H 8.383030 0.820159 -2.051305
H 1.353101 2.715817 0.251916
H 1.973544 3.718702 1.623125
H 1.400380 2.006829 1.912948


