%chk=000044456.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000044456

0 1
 O   0.1183000       1.260900      0.7255000    
 O    3.268600       2.648700     -0.4560000    
 N    3.120900     -0.2134000     -0.4657000    
 N    3.757400      -2.220500      -1.429000    
 N    3.989500      -2.039200      0.8311000    
 C    2.397300       1.956200      0.4384000    
 C    1.010900       1.884400     -0.1933000    
 C   -1.752800     -0.1834000      0.2276000    
 C   -1.173500       1.093000      0.3147000    
 C   -3.095200     -0.3062000     -0.2035000    
 C    2.981000      0.5820000      0.7583000    
 C   -1.907100       2.231900     -1.8500000E-02
 C   -1.029200      -1.340600      0.5588000    
 C   -3.818700      0.8509000     -0.5349000    
 C   -3.674400      -1.582600     -0.2907000    
 C   -3.227200       2.111200     -0.4425000    
 C   -1.620700      -2.600800      0.4664000    
 C   -2.940800      -2.721600      4.2399999E-02
 C    3.595500      -1.411100     -0.3293000    
 H    2.345300       2.535400       1.367300    
 H   0.6851000       2.904600     -0.4288000    
 H    1.033100       1.327000      -1.138400    
 H    3.972800      0.7263000       1.205300    
 H    2.340700      6.8099998E-02   1.484800    
 H   -1.475700       3.225300      6.6000000E-02
 H   4.3000001E-03  -1.281800      0.8927000    
 H   -4.852200      0.7805000     -0.8674000    
 H   -4.704700      -1.700800     -0.6197000    
 H   -3.799600       2.998500     -0.6969000    
 H   -1.049900      -3.488000      0.7252000    
 H   -3.400600      -3.703000     -2.9400000E-02
 H    3.346600       2.114500      -1.265100    
 H    3.509800      -1.897400      -2.357900    
 H    4.126200      -3.161400      -1.345300    
 H    4.348300      -2.987900      0.8157000    
 H    3.939600      -1.585300       1.736200    


%chk=000044456-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000044456

0 1
O 0.100750 0.709216 0.662564
O 3.332398 2.515769 0.743849
N 3.811112 0.222745 -0.407717
N 4.816022 -0.685329 -2.324491
N 4.117174 -2.163748 -0.640334
C 2.368539 1.470313 1.080563
C 1.123817 1.670021 0.200477
C -2.074458 -0.289440 0.495676
C -1.130878 0.685475 -0.001374
C -3.369777 -0.387024 -0.142916
C 3.032379 0.085132 0.839616
C -1.464191 1.524980 -1.072626
C -1.764490 -1.152583 1.594965
C -3.686439 0.482169 -1.240747
C -4.304534 -1.357963 0.348526
C -2.750327 1.414579 -1.687114
C -2.699232 -2.087549 2.050313
C -3.979501 -2.192283 1.421019
C 4.222456 -0.835611 -1.067524
H 2.092501 1.590093 2.142732
H 0.753432 2.706683 0.312303
H 1.375252 1.476564 -0.862063
H 3.700971 -0.136227 1.699071
H 2.240546 -0.694985 0.797835
H -0.754189 2.266913 -1.447614
H -0.784973 -1.058512 2.072388
H -4.669358 0.403725 -1.718728
H -5.286256 -1.433375 -0.134585
H -2.992849 2.080400 -2.522843
H -2.455081 -2.741917 2.894631
H -4.705329 -2.927930 1.785571
H 3.879757 2.077380 0.015092
H 4.849093 0.264621 -2.688281
H 5.528530 -1.342687 -2.634956
H 4.125994 -2.926552 -1.313677
H 3.770038 -2.358661 0.294497


